Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------- Ex1 IRC initial --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.85497 -1.50338 0.62789 C -0.85101 1.50723 0.6291 C -1.53596 0.73733 -0.22024 C -1.54301 -0.73099 -0.21666 H -0.88869 -2.58269 0.60083 H -0.87432 2.58668 0.59672 H -2.15898 1.18916 -0.99848 H -2.17949 -1.18052 -0.98529 H -0.20957 -1.11701 1.40492 H -0.21904 1.11855 1.4159 C 2.28238 -0.66856 -0.42527 H 1.46855 -1.25979 -0.82633 H 3.08834 -1.26899 -0.02703 C 2.28476 0.65881 -0.42306 H 3.09285 1.25503 -0.02283 H 1.47296 1.25426 -0.82202 Add virtual bond connecting atoms H12 and C1 Dist= 5.20D+00. Add virtual bond connecting atoms H12 and H9 Dist= 5.28D+00. Add virtual bond connecting atoms H16 and C2 Dist= 5.20D+00. Add virtual bond connecting atoms H16 and H10 Dist= 5.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3354 estimate D2E/DX2 ! ! R2 R(1,5) 1.0802 estimate D2E/DX2 ! ! R3 R(1,9) 1.0815 estimate D2E/DX2 ! ! R4 R(1,12) 2.7519 estimate D2E/DX2 ! ! R5 R(2,3) 1.3354 estimate D2E/DX2 ! ! R6 R(2,6) 1.0802 estimate D2E/DX2 ! ! R7 R(2,10) 1.0814 estimate D2E/DX2 ! ! R8 R(2,16) 2.7515 estimate D2E/DX2 ! ! R9 R(3,4) 1.4683 estimate D2E/DX2 ! ! R10 R(3,7) 1.0945 estimate D2E/DX2 ! ! R11 R(4,8) 1.0945 estimate D2E/DX2 ! ! R12 R(9,12) 2.7955 estimate D2E/DX2 ! ! R13 R(10,16) 2.8088 estimate D2E/DX2 ! ! R14 R(11,12) 1.0829 estimate D2E/DX2 ! ! R15 R(11,13) 1.0811 estimate D2E/DX2 ! ! R16 R(11,14) 1.3274 estimate D2E/DX2 ! ! R17 R(14,15) 1.0811 estimate D2E/DX2 ! ! R18 R(14,16) 1.0829 estimate D2E/DX2 ! ! A1 A(4,1,5) 123.0935 estimate D2E/DX2 ! ! A2 A(4,1,9) 123.7274 estimate D2E/DX2 ! ! A3 A(4,1,12) 92.8445 estimate D2E/DX2 ! ! A4 A(5,1,9) 113.1791 estimate D2E/DX2 ! ! A5 A(5,1,12) 95.8296 estimate D2E/DX2 ! ! A6 A(3,2,6) 123.0939 estimate D2E/DX2 ! ! A7 A(3,2,10) 123.7285 estimate D2E/DX2 ! ! A8 A(3,2,16) 92.5666 estimate D2E/DX2 ! ! A9 A(6,2,10) 113.1776 estimate D2E/DX2 ! ! A10 A(6,2,16) 95.4106 estimate D2E/DX2 ! ! A11 A(2,3,4) 125.2712 estimate D2E/DX2 ! ! A12 A(2,3,7) 120.4105 estimate D2E/DX2 ! ! A13 A(4,3,7) 114.3182 estimate D2E/DX2 ! ! A14 A(1,4,3) 125.2718 estimate D2E/DX2 ! ! A15 A(1,4,8) 120.4106 estimate D2E/DX2 ! ! A16 A(3,4,8) 114.3174 estimate D2E/DX2 ! ! A17 A(12,11,13) 113.1703 estimate D2E/DX2 ! ! A18 A(12,11,14) 123.224 estimate D2E/DX2 ! ! A19 A(13,11,14) 123.6056 estimate D2E/DX2 ! ! A20 A(1,12,11) 119.153 estimate D2E/DX2 ! ! A21 A(9,12,11) 97.3333 estimate D2E/DX2 ! ! A22 A(11,14,15) 123.6056 estimate D2E/DX2 ! ! A23 A(11,14,16) 123.2231 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.1712 estimate D2E/DX2 ! ! A25 A(2,16,14) 119.3019 estimate D2E/DX2 ! ! A26 A(10,16,14) 97.5545 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 179.7959 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.0892 estimate D2E/DX2 ! ! D3 D(9,1,4,3) -0.2414 estimate D2E/DX2 ! ! D4 D(9,1,4,8) 179.8735 estimate D2E/DX2 ! ! D5 D(12,1,4,3) -81.3587 estimate D2E/DX2 ! ! D6 D(12,1,4,8) 98.7562 estimate D2E/DX2 ! ! D7 D(4,1,12,11) 108.8266 estimate D2E/DX2 ! ! D8 D(5,1,12,11) -127.4906 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.7686 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0788 estimate D2E/DX2 ! ! D11 D(10,2,3,4) 0.2438 estimate D2E/DX2 ! ! D12 D(10,2,3,7) -179.9087 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 82.0748 estimate D2E/DX2 ! ! D14 D(16,2,3,7) -98.0777 estimate D2E/DX2 ! ! D15 D(3,2,16,14) -108.7394 estimate D2E/DX2 ! ! D16 D(6,2,16,14) 127.6701 estimate D2E/DX2 ! ! D17 D(2,3,4,1) -0.7115 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 179.1798 estimate D2E/DX2 ! ! D19 D(7,3,4,1) 179.4329 estimate D2E/DX2 ! ! D20 D(7,3,4,8) -0.6759 estimate D2E/DX2 ! ! D21 D(13,11,12,1) 103.9803 estimate D2E/DX2 ! ! D22 D(13,11,12,9) 98.3016 estimate D2E/DX2 ! ! D23 D(14,11,12,1) -75.9172 estimate D2E/DX2 ! ! D24 D(14,11,12,9) -81.596 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 179.8869 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 0.0101 estimate D2E/DX2 ! ! D27 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D28 D(13,11,14,16) -179.8768 estimate D2E/DX2 ! ! D29 D(11,14,16,2) 75.9709 estimate D2E/DX2 ! ! D30 D(11,14,16,10) 81.6728 estimate D2E/DX2 ! ! D31 D(15,14,16,2) -103.9175 estimate D2E/DX2 ! ! D32 D(15,14,16,10) -98.2156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 86 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854967 -1.503378 0.627891 2 6 0 -0.851014 1.507233 0.629099 3 6 0 -1.535957 0.737327 -0.220237 4 6 0 -1.543011 -0.730987 -0.216664 5 1 0 -0.888693 -2.582690 0.600830 6 1 0 -0.874321 2.586676 0.596719 7 1 0 -2.158976 1.189160 -0.998484 8 1 0 -2.179488 -1.180521 -0.985294 9 1 0 -0.209573 -1.117011 1.404917 10 1 0 -0.219037 1.118551 1.415903 11 6 0 2.282384 -0.668555 -0.425265 12 1 0 1.468548 -1.259790 -0.826334 13 1 0 3.088338 -1.268994 -0.027025 14 6 0 2.284757 0.658806 -0.423061 15 1 0 3.092850 1.255034 -0.022834 16 1 0 1.472962 1.254263 -0.822022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010614 0.000000 3 C 2.490748 1.335393 0.000000 4 C 1.335390 2.490744 1.468335 0.000000 5 H 1.080178 4.090194 3.480749 2.127259 0.000000 6 H 4.090219 1.080180 2.127268 3.480751 5.169388 7 H 3.405187 2.112099 1.094520 2.162781 4.289321 8 H 2.112098 3.405162 2.162773 1.094521 2.479520 9 H 1.081472 2.810693 2.799820 2.134619 1.804432 10 H 2.810673 1.081448 2.134611 2.799817 3.848632 11 C 3.413069 3.957767 4.074097 3.831587 3.843503 12 H 2.751877 3.892951 3.658262 3.117823 3.056705 13 H 4.004186 4.863788 5.044478 4.666348 4.235183 14 C 3.954416 3.414664 3.826899 4.077491 4.650423 15 H 4.859788 4.005332 4.661850 5.047084 5.565049 16 H 3.889227 2.751474 3.111746 3.661116 4.724842 6 7 8 9 10 6 H 0.000000 7 H 2.479529 0.000000 8 H 4.289289 2.369806 0.000000 9 H 3.848684 3.859395 3.098017 0.000000 10 H 1.804398 3.098002 3.859384 2.235609 0.000000 11 C 4.648200 4.848233 4.525930 3.124184 3.583400 12 H 4.723284 4.380174 3.652358 2.795524 3.678597 13 H 5.563984 5.875420 5.355007 3.598579 4.326793 14 C 3.838803 4.512111 4.860937 3.566050 3.140404 15 H 4.230315 5.342088 5.886918 4.309416 3.613473 16 H 3.049244 3.636805 4.392633 3.662393 2.808841 11 12 13 14 15 11 C 0.000000 12 H 1.082933 0.000000 13 H 1.081057 1.806294 0.000000 14 C 1.327365 2.123638 2.125794 0.000000 15 H 2.125794 3.099727 2.524036 1.081057 0.000000 16 H 2.123631 2.514061 3.099723 1.082936 1.806305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945842 -1.505140 0.518804 2 6 0 -0.948343 1.505473 0.519532 3 6 0 -1.529221 0.734068 -0.402850 4 6 0 -1.533573 -0.734257 -0.399661 5 1 0 -0.973970 -2.584522 0.488369 6 1 0 -0.970017 2.584862 0.484349 7 1 0 -2.059334 1.184535 -1.247856 8 1 0 -2.076280 -1.185184 -1.236388 9 1 0 -0.395114 -1.117361 1.364917 10 1 0 -0.410450 1.118177 1.374051 11 6 0 2.290233 -0.663767 -0.165996 12 1 0 1.529282 -1.256744 -0.658009 13 1 0 3.046169 -1.262478 0.322665 14 6 0 2.289563 0.663597 -0.163942 15 1 0 3.044896 1.261555 0.326571 16 1 0 1.527919 1.257313 -0.653991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260174 1.9642937 1.4820705 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.787382603613 -2.844301464322 0.980397277080 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 -1.792108024505 2.844932051683 0.981773194111 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 -2.889809279270 1.387187677072 -0.761275773177 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 C4 Shell 4 SP 6 bf 13 - 16 -2.898033446066 -1.387545164724 -0.755250362738 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 H5 Shell 5 S 6 bf 17 - 17 -1.840536789166 -4.884038838465 0.922882978150 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 18 - 18 -1.833066332579 4.884682215707 0.915286968991 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 19 - 19 -3.891576558346 2.238445977550 -2.358105422909 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 H8 Shell 8 S 6 bf 20 - 20 -3.923600100659 -2.239672323466 -2.336434050936 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 H9 Shell 9 S 6 bf 21 - 21 -0.746656934575 -2.111505776060 2.579320268945 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 H10 Shell 10 S 6 bf 22 - 22 -0.775638400277 2.113048357755 2.596579759835 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 C11 Shell 11 SP 6 bf 23 - 26 4.327912259540 -1.254337245274 -0.313686881461 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 H12 Shell 12 S 6 bf 27 - 27 2.889924107373 -2.374901799754 -1.243456080240 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 H13 Shell 13 S 6 bf 28 - 28 5.756424470845 -2.385736951864 0.609748939309 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 C14 Shell 14 SP 6 bf 29 - 32 4.326647679895 1.254015668793 -0.309805562512 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 H15 Shell 15 S 6 bf 33 - 33 5.754019163539 2.383992599578 0.617129357499 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 H16 Shell 16 S 6 bf 34 - 34 2.887347857964 2.375977399654 -1.235864066460 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 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9675317193 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713763398583E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55037 -0.52669 Alpha occ. eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 1 1 C 1S 0.36983 -0.03642 0.47504 0.36557 0.00427 2 1PX -0.05579 0.01898 -0.05660 0.07521 -0.02531 3 1PY 0.11118 -0.01427 0.01988 -0.09090 0.00629 4 1PZ -0.08991 0.01436 -0.08951 0.11709 -0.01587 5 2 C 1S 0.36988 -0.03689 -0.47500 0.36557 -0.00392 6 1PX -0.05524 0.01882 0.05578 0.07469 0.02505 7 1PY -0.11123 0.01433 0.01989 0.09098 0.00657 8 1PZ -0.09022 0.01438 0.08997 0.11741 0.01591 9 3 C 1S 0.49954 -0.07305 -0.32673 -0.29071 -0.03029 10 1PX 0.05169 0.00183 -0.05778 0.13102 0.00629 11 1PY -0.05613 0.01104 -0.22292 0.22197 -0.01817 12 1PZ 0.08095 -0.00763 -0.09076 0.20611 -0.00059 13 4 C 1S 0.49949 -0.07291 0.32687 -0.29066 0.03006 14 1PX 0.05277 0.00171 0.05806 0.13132 -0.00624 15 1PY 0.05621 -0.01117 -0.22283 -0.22188 -0.01861 16 1PZ 0.08022 -0.00745 0.09071 0.20605 0.00088 17 5 H 1S 0.12370 -0.01010 0.21238 0.21836 -0.00251 18 6 H 1S 0.12373 -0.01024 -0.21239 0.21837 0.00292 19 7 H 1S 0.17749 -0.02868 -0.14402 -0.20640 -0.01946 20 8 H 1S 0.17746 -0.02868 0.14407 -0.20637 0.01937 21 9 H 1S 0.15106 -0.00508 0.16746 0.23255 -0.01445 22 10 H 1S 0.15104 -0.00557 -0.16745 0.23258 0.01426 23 11 C 1S 0.07335 0.59536 0.01414 -0.02040 -0.44375 24 1PX -0.00913 0.00140 -0.00507 -0.01377 -0.00123 25 1PY 0.01895 0.18298 -0.01094 -0.01325 0.32417 26 1PZ -0.00096 0.00118 -0.00101 -0.00039 -0.00059 27 12 H 1S 0.04036 0.22585 0.01948 0.00598 -0.30989 28 13 H 1S 0.02617 0.22913 0.00762 -0.01061 -0.31487 29 14 C 1S 0.07334 0.59534 -0.01461 -0.02078 0.44377 30 1PX -0.00911 0.00159 0.00503 -0.01373 0.00093 31 1PY -0.01896 -0.18299 -0.01081 0.01296 0.32415 32 1PZ -0.00103 0.00062 0.00104 -0.00037 0.00161 33 15 H 1S 0.02616 0.22912 -0.00780 -0.01086 0.31489 34 16 H 1S 0.04039 0.22582 -0.01970 0.00568 0.30987 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55037 -0.52669 1 1 C 1S -0.23733 -0.05450 0.01223 0.01606 -0.01052 2 1PX -0.17676 0.07694 -0.04027 0.24007 0.00445 3 1PY 0.13598 0.36326 0.02450 -0.11674 0.01742 4 1PZ -0.27575 0.11424 -0.00353 0.37377 -0.05032 5 2 C 1S 0.23731 -0.05449 0.01183 0.01602 -0.01120 6 1PX 0.17350 0.07435 -0.04048 0.23545 0.00475 7 1PY 0.13610 -0.36322 -0.02598 0.11687 -0.00691 8 1PZ 0.27780 0.11613 -0.00417 0.37666 -0.05087 9 3 C 1S -0.30566 0.01049 0.00499 -0.01038 -0.00088 10 1PX 0.07281 0.16397 -0.00037 -0.16613 0.03657 11 1PY -0.16472 -0.30630 0.00637 -0.29723 0.02596 12 1PZ 0.11912 0.25832 0.05748 -0.25981 -0.00005 13 4 C 1S 0.30569 0.01049 0.00426 -0.01044 0.00042 14 1PX -0.07641 0.16717 -0.00002 -0.16604 0.03947 15 1PY -0.16469 0.30643 -0.00588 0.29711 -0.02598 16 1PZ -0.11676 0.25608 0.05724 -0.25996 0.00478 17 5 H 1S -0.19626 -0.26261 -0.01103 0.08468 -0.01627 18 6 H 1S 0.19622 -0.26262 -0.01240 0.08460 -0.00885 19 7 H 1S -0.26381 -0.26118 -0.02692 0.11404 -0.00593 20 8 H 1S 0.26381 -0.26117 -0.02710 0.11397 -0.00922 21 9 H 1S -0.26023 0.14079 -0.00858 0.27943 -0.02589 22 10 H 1S 0.26028 0.14081 -0.00837 0.27947 -0.02918 23 11 C 1S 0.02881 -0.00450 -0.00076 -0.00669 -0.00168 24 1PX 0.00726 -0.03017 0.46692 0.02580 -0.00590 25 1PY -0.02032 -0.00073 -0.00598 -0.05553 -0.61010 26 1PZ 0.00096 -0.00980 0.30204 0.03635 -0.00550 27 12 H 1S 0.01225 0.01482 -0.30130 -0.00128 0.24878 28 13 H 1S 0.02404 -0.01785 0.30531 0.04263 0.24457 29 14 C 1S -0.02843 -0.00415 -0.00075 -0.00637 -0.00168 30 1PX -0.00632 -0.02999 0.46692 0.02615 -0.00651 31 1PY -0.02070 0.00098 0.00552 0.05567 0.61010 32 1PZ -0.00080 -0.00972 0.30204 0.03666 -0.00361 33 15 H 1S -0.02354 -0.01748 0.30533 0.04312 0.24458 34 16 H 1S -0.01282 0.01484 -0.30131 -0.00145 0.24880 11 12 13 14 15 O O O O O Eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 1 1 C 1S 0.04207 -0.03544 -0.00212 -0.00784 -0.00102 2 1PX 0.02242 0.21055 -0.08876 0.02016 0.36325 3 1PY 0.49504 0.11197 -0.32611 -0.01946 -0.02330 4 1PZ 0.02618 0.33118 -0.08613 -0.05825 -0.23591 5 2 C 1S -0.04180 0.03543 -0.00273 0.00774 0.00199 6 1PX -0.01616 -0.21727 -0.08370 -0.02965 0.35938 7 1PY 0.49527 0.11199 0.32678 -0.00138 0.01866 8 1PZ -0.02948 -0.32711 -0.09105 0.05510 -0.24126 9 3 C 1S -0.04867 -0.08270 0.05104 0.00859 0.00229 10 1PX -0.15199 0.17848 0.05357 -0.04052 0.47585 11 1PY 0.01358 0.00506 -0.42018 -0.01094 -0.02707 12 1PZ -0.24695 0.30687 0.14310 0.00405 -0.27978 13 4 C 1S 0.04870 0.08272 0.05121 -0.00578 0.00492 14 1PX 0.15971 -0.19839 0.05536 0.03895 0.46509 15 1PY 0.01434 0.00516 0.42046 0.01134 0.02297 16 1PZ 0.24161 -0.29414 0.14193 0.00643 -0.29791 17 5 H 1S -0.33652 -0.11966 0.27361 0.01427 0.01611 18 6 H 1S 0.33679 0.11985 0.27384 0.00060 0.01687 19 7 H 1S 0.16876 -0.31505 -0.23526 0.01495 -0.02093 20 8 H 1S -0.16870 0.31491 -0.23502 -0.02785 -0.00799 21 9 H 1S 0.15342 0.28747 -0.20797 -0.03434 -0.00847 22 10 H 1S -0.15285 -0.28763 -0.20895 0.02270 -0.01548 23 11 C 1S -0.00153 -0.00406 0.00352 0.00248 -0.01225 24 1PX -0.00337 -0.03502 0.02574 -0.42001 0.00667 25 1PY 0.00796 0.00242 -0.00464 -0.00189 0.03779 26 1PZ 0.00024 -0.01821 -0.02781 -0.27429 0.05619 27 12 H 1S -0.00200 0.02536 -0.00313 0.34874 -0.02649 28 13 H 1S -0.00568 -0.02946 0.00860 -0.34655 -0.00084 29 14 C 1S 0.00120 0.00425 0.00350 -0.00213 -0.01227 30 1PX 0.00488 0.03404 0.00250 0.42090 0.01208 31 1PY -0.00549 0.00341 0.00475 -0.00160 -0.03798 32 1PZ 0.00148 0.01799 -0.04275 0.27130 0.05948 33 15 H 1S 0.00125 0.02943 -0.01060 0.34648 0.00356 34 16 H 1S -0.00450 -0.02468 0.01605 -0.34803 -0.03084 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S -0.00812 -0.00105 0.00077 0.00470 0.00010 2 1PX -0.03155 -0.47265 0.46653 -0.00965 0.35688 3 1PY -0.01792 0.00313 -0.00311 0.00211 -0.00300 4 1PZ -0.00568 0.30504 -0.30230 0.01316 -0.23007 5 2 C 1S -0.00805 0.00029 0.00003 -0.00452 -0.00133 6 1PX -0.03045 0.47682 0.47090 0.00986 -0.35884 7 1PY 0.01769 0.00020 -0.00014 0.00185 0.00087 8 1PZ -0.00519 -0.29853 -0.29554 -0.01290 0.22689 9 3 C 1S 0.00271 0.00016 -0.00017 -0.00020 0.00138 10 1PX -0.02916 0.35821 -0.36994 -0.02515 0.47823 11 1PY -0.01204 -0.00096 0.00067 0.00084 -0.00184 12 1PZ 0.02760 -0.22617 0.23210 0.01601 -0.29964 13 4 C 1S 0.00254 0.00003 -0.00049 0.00015 -0.00110 14 1PX -0.02854 -0.35637 -0.36702 0.02495 -0.47424 15 1PY 0.01225 0.00168 0.00246 0.00065 0.00177 16 1PZ 0.02873 0.22905 0.23653 -0.01635 0.30601 17 5 H 1S 0.01252 0.00039 -0.00102 -0.00066 -0.00100 18 6 H 1S 0.01221 0.00000 -0.00082 0.00062 0.00135 19 7 H 1S -0.00989 0.00066 0.00090 -0.00107 0.00039 20 8 H 1S -0.01070 0.00124 -0.00076 0.00102 0.00193 21 9 H 1S -0.01836 -0.00063 0.00041 -0.00101 0.00038 22 10 H 1S -0.01764 0.00081 0.00036 0.00091 -0.00052 23 11 C 1S 0.00089 0.01340 -0.00671 0.00030 -0.00607 24 1PX -0.38527 -0.03700 0.01159 0.38341 0.02363 25 1PY -0.00266 -0.00922 0.00705 0.00070 0.00410 26 1PZ 0.58977 -0.03107 0.00020 -0.59312 -0.02401 27 12 H 1S 0.00213 0.02820 0.00305 -0.00095 0.00294 28 13 H 1S -0.00101 -0.02568 -0.00072 0.00059 0.00279 29 14 C 1S 0.00083 -0.01349 -0.00671 -0.00034 0.00597 30 1PX -0.38503 0.03736 0.01155 -0.38339 -0.02352 31 1PY 0.00041 -0.00941 -0.00703 -0.00156 0.00393 32 1PZ 0.58991 0.03083 0.00021 0.59318 0.02408 33 15 H 1S -0.00084 0.02569 -0.00073 -0.00059 -0.00278 34 16 H 1S 0.00198 -0.02828 0.00304 0.00100 -0.00285 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.01078 -0.09656 0.00395 -0.13888 0.03053 2 1PX 0.00393 0.17279 0.01260 -0.02539 -0.06859 3 1PY 0.14214 -0.02414 -0.01072 -0.17481 0.03497 4 1PZ 0.00270 0.26800 0.00060 -0.03784 -0.09274 5 2 C 1S 0.01078 -0.09655 0.00388 0.13948 -0.03101 6 1PX -0.00301 0.17070 0.01268 0.02335 0.06770 7 1PY 0.14223 0.02425 0.01086 -0.17644 0.03688 8 1PZ -0.00341 0.26959 0.00076 0.03866 0.09384 9 3 C 1S -0.27559 -0.02259 0.00710 -0.37292 0.06031 10 1PX -0.01102 0.21438 0.00349 0.10704 0.04942 11 1PY 0.58446 0.01536 0.00375 -0.02154 0.03688 12 1PZ -0.02216 0.34374 0.00459 0.16821 0.07963 13 4 C 1S 0.27563 -0.02250 0.00684 0.37192 -0.05918 14 1PX 0.01448 0.22040 0.00344 -0.10907 -0.04950 15 1PY 0.58447 -0.01505 -0.00370 -0.02098 0.03611 16 1PZ 0.01963 0.33966 0.00460 -0.16786 -0.07882 17 5 H 1S 0.22328 0.08129 -0.00865 -0.06280 -0.00123 18 6 H 1S -0.22335 0.08134 -0.00871 0.06392 -0.00016 19 7 H 1S -0.05692 0.40074 0.00003 0.45739 0.02004 20 8 H 1S 0.05688 0.40053 0.00018 -0.45716 -0.02051 21 9 H 1S -0.09145 -0.23741 -0.00123 0.23421 0.06974 22 10 H 1S 0.09149 -0.23762 -0.00123 -0.23481 -0.06904 23 11 C 1S -0.00068 0.00050 -0.01226 -0.00178 0.05294 24 1PX 0.00009 0.00186 -0.36212 0.00035 -0.00644 25 1PY 0.00063 0.00002 0.01178 -0.01904 0.57274 26 1PZ 0.00128 0.00350 -0.23390 -0.00297 -0.00426 27 12 H 1S 0.00134 0.00357 -0.38524 -0.01021 0.25456 28 13 H 1S 0.00047 -0.00297 0.40623 -0.00827 0.26435 29 14 C 1S 0.00071 0.00043 -0.01227 0.00158 -0.05297 30 1PX -0.00011 0.00197 -0.36213 -0.00043 0.00594 31 1PY 0.00065 -0.00013 -0.01140 -0.01918 0.57272 32 1PZ -0.00124 0.00340 -0.23388 0.00273 0.00607 33 15 H 1S -0.00049 -0.00292 0.40620 0.00862 -0.26440 34 16 H 1S -0.00133 0.00363 -0.38522 0.01013 -0.25447 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S 0.15687 0.10679 0.43830 0.19655 0.10667 2 1PX -0.22521 -0.04937 0.07811 -0.03952 -0.17626 3 1PY 0.14361 0.45033 -0.05109 -0.37539 -0.14267 4 1PZ -0.35190 -0.08255 0.12111 -0.05648 -0.26940 5 2 C 1S -0.15761 0.10491 0.43951 -0.19571 0.10456 6 1PX 0.22161 -0.04928 0.07664 0.03872 -0.17168 7 1PY 0.14702 -0.44877 0.05269 -0.37612 0.13925 8 1PZ 0.35504 -0.07821 0.12182 0.06148 -0.27144 9 3 C 1S 0.26360 -0.25688 -0.05479 -0.04373 -0.29547 10 1PX 0.17286 -0.08293 -0.07016 -0.06804 0.05444 11 1PY 0.14946 -0.15932 -0.06742 0.23978 -0.23683 12 1PZ 0.27465 -0.13209 -0.11265 -0.10841 0.08692 13 4 C 1S -0.26150 -0.26039 -0.05508 0.04637 -0.29528 14 1PX -0.17385 -0.08523 -0.07193 0.06975 0.05744 15 1PY 0.14798 0.16082 0.06633 0.23783 0.23914 16 1PZ -0.27307 -0.13296 -0.11171 0.10549 0.08583 17 5 H 1S -0.01158 0.34632 -0.33274 -0.46241 -0.21820 18 6 H 1S 0.00907 0.34643 -0.33488 0.46271 -0.21389 19 7 H 1S 0.01645 0.10619 -0.03566 -0.15234 0.33690 20 8 H 1S -0.01766 0.10783 -0.03594 0.14900 0.33820 21 9 H 1S 0.22196 -0.16948 -0.37965 0.04737 0.22341 22 10 H 1S -0.22080 -0.17061 -0.37979 -0.05089 0.22306 23 11 C 1S -0.01786 -0.00375 0.02466 0.02385 -0.01411 24 1PX 0.00445 -0.00826 -0.00049 -0.00571 0.00107 25 1PY -0.15506 0.00408 -0.01870 0.01375 0.01067 26 1PZ 0.00017 -0.00411 0.00485 -0.00302 -0.00148 27 12 H 1S -0.06642 -0.00472 -0.01666 -0.01319 0.01181 28 13 H 1S -0.07054 0.01323 -0.02536 -0.00514 0.01354 29 14 C 1S 0.01776 -0.00399 0.02479 -0.02367 -0.01402 30 1PX -0.00407 -0.00816 -0.00050 0.00565 0.00111 31 1PY -0.15511 -0.00270 0.01866 0.01388 -0.01069 32 1PZ -0.00062 -0.00415 0.00471 0.00306 -0.00141 33 15 H 1S 0.07043 0.01262 -0.02539 0.00499 0.01345 34 16 H 1S 0.06663 -0.00526 -0.01688 0.01301 0.01184 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.00456 -0.04222 0.01936 -0.35999 2 1PX -0.00924 -0.01919 0.00198 -0.09110 3 1PY -0.01780 -0.01883 -0.00216 -0.08866 4 1PZ -0.00063 -0.01093 0.02306 -0.14284 5 2 C 1S 0.00448 0.04466 0.01688 0.35940 6 1PX 0.00921 0.01903 -0.00011 0.08875 7 1PY -0.01798 -0.01848 0.00401 -0.08851 8 1PZ 0.00090 0.01437 0.02263 0.14378 9 3 C 1S -0.00183 0.00133 0.00820 0.01963 10 1PX -0.00793 -0.02089 -0.00688 -0.15678 11 1PY 0.00847 0.00447 0.00570 0.00362 12 1PZ -0.01146 -0.03266 -0.00756 -0.24851 13 4 C 1S 0.00195 -0.00018 0.00808 -0.01977 14 1PX 0.00808 0.02020 -0.00815 0.15920 15 1PY 0.00836 0.00362 -0.00630 0.00386 16 1PZ 0.01130 0.03128 -0.00937 0.24734 17 5 H 1S -0.01582 0.00548 -0.01710 0.14292 18 6 H 1S 0.01606 -0.00776 -0.01774 -0.14259 19 7 H 1S -0.01106 -0.02769 -0.01513 -0.21082 20 8 H 1S 0.01095 0.02552 -0.01656 0.21117 21 9 H 1S 0.01033 0.04797 -0.03327 0.41857 22 10 H 1S -0.01048 -0.05237 -0.03015 -0.41768 23 11 C 1S -0.53877 -0.11137 -0.36518 0.02447 24 1PX -0.06872 0.40725 -0.01810 -0.04431 25 1PY -0.20254 -0.00354 0.29841 0.00293 26 1PZ -0.04485 0.26188 -0.01075 -0.03393 27 12 H 1S 0.21924 0.42533 0.35105 -0.05934 28 13 H 1S 0.33562 -0.27470 0.37468 0.02355 29 14 C 1S 0.53886 0.05897 -0.37730 -0.02084 30 1PX 0.06890 -0.40571 0.04007 0.04435 31 1PY -0.20254 -0.04502 -0.29501 0.00582 32 1PZ 0.04424 -0.26092 0.02550 0.03375 33 15 H 1S -0.33570 0.32459 0.33206 -0.02709 34 16 H 1S -0.21935 -0.37181 0.40781 0.05549 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12080 2 1PX 0.02829 1.03774 3 1PY -0.03617 0.02847 1.10290 4 1PZ 0.04423 0.02768 0.04500 1.06302 5 2 C 1S -0.01945 -0.00384 -0.01246 -0.00694 1.12078 6 1PX -0.00478 -0.18929 -0.00104 0.10909 0.02804 7 1PY 0.01246 0.00173 0.00438 0.00324 0.03621 8 1PZ -0.00635 0.10424 -0.00368 -0.08961 0.04433 9 3 C 1S -0.00331 -0.00383 -0.02077 -0.00542 0.32463 10 1PX -0.00577 0.00644 0.00162 0.00114 0.22628 11 1PY 0.01264 -0.00678 0.03180 -0.01108 0.27855 12 1PZ -0.00935 0.00197 0.00205 0.00739 0.35878 13 4 C 1S 0.32463 -0.22148 0.30603 -0.34666 -0.00330 14 1PX 0.22883 0.57297 0.18405 -0.61029 -0.00587 15 1PY -0.27835 0.17733 -0.10949 0.28415 -0.01265 16 1PZ 0.35730 -0.60999 0.29698 0.01762 -0.00928 17 5 H 1S 0.55677 -0.03781 -0.80873 -0.04926 0.00669 18 6 H 1S 0.00669 0.00277 0.00204 0.00420 0.55677 19 7 H 1S 0.03978 -0.02264 0.03291 -0.03349 -0.00896 20 8 H 1S -0.00895 0.01349 -0.00386 0.02182 0.03978 21 9 H 1S 0.55286 0.40706 0.31719 0.62695 0.00206 22 10 H 1S 0.00206 -0.00046 0.01239 0.00004 0.55287 23 11 C 1S -0.00768 -0.00576 -0.00016 -0.00077 -0.00075 24 1PX 0.00546 -0.00511 -0.00144 0.00487 0.00401 25 1PY 0.00454 0.00159 0.00021 0.00100 0.00056 26 1PZ 0.00333 0.01068 0.00007 -0.00434 -0.00485 27 12 H 1S 0.00610 0.02143 0.00011 -0.01398 0.00020 28 13 H 1S 0.00076 0.00164 0.00022 -0.00040 -0.00063 29 14 C 1S -0.00077 0.00179 -0.00085 -0.00220 -0.00761 30 1PX 0.00410 -0.00025 0.00158 0.00588 0.00539 31 1PY -0.00052 0.00268 -0.00010 -0.00183 -0.00452 32 1PZ -0.00499 -0.00506 -0.00219 -0.00447 0.00335 33 15 H 1S -0.00063 -0.00033 0.00049 0.00021 0.00076 34 16 H 1S 0.00019 0.00079 0.00045 -0.00081 0.00618 6 7 8 9 10 6 1PX 1.03648 7 1PY -0.02751 1.10283 8 1PZ 0.02705 -0.04559 1.06433 9 3 C 1S -0.21905 -0.30623 -0.34802 1.10525 10 1PX 0.58579 -0.18702 -0.60424 -0.03293 0.99882 11 1PY -0.18024 -0.10984 -0.28242 0.01504 -0.01807 12 1PZ -0.60387 -0.29520 0.00515 -0.05318 0.03088 13 4 C 1S -0.00334 0.02076 -0.00574 0.26360 0.01449 14 1PX 0.00620 -0.00113 0.00213 0.01760 0.20722 15 1PY 0.00659 0.03180 0.01118 0.47549 0.01301 16 1PZ 0.00077 -0.00238 0.00761 0.02340 -0.07941 17 5 H 1S 0.00303 -0.00203 0.00404 0.05296 0.00400 18 6 H 1S -0.03265 0.80872 -0.05303 -0.01507 -0.00671 19 7 H 1S 0.01301 0.00388 0.02211 0.56175 -0.39087 20 8 H 1S -0.02030 -0.03292 -0.03496 -0.02343 -0.00332 21 9 H 1S -0.00011 -0.01239 -0.00018 -0.02034 -0.00041 22 10 H 1S 0.39741 -0.31685 0.63331 0.00440 -0.00840 23 11 C 1S 0.00183 0.00083 -0.00211 -0.00059 -0.00089 24 1PX -0.00039 -0.00150 0.00568 0.00059 0.00547 25 1PY -0.00267 -0.00009 0.00179 0.00045 0.00275 26 1PZ -0.00489 0.00208 -0.00435 0.00016 -0.00637 27 12 H 1S 0.00081 -0.00044 -0.00080 0.00087 0.00184 28 13 H 1S -0.00034 -0.00050 0.00021 -0.00006 -0.00185 29 14 C 1S -0.00572 0.00007 -0.00063 -0.00210 -0.01161 30 1PX -0.00515 0.00155 0.00463 0.00202 0.01217 31 1PY -0.00161 0.00014 -0.00088 -0.00156 -0.00987 32 1PZ 0.01076 -0.00008 -0.00428 0.00152 0.00741 33 15 H 1S 0.00166 -0.00022 -0.00041 0.00065 0.00249 34 16 H 1S 0.02160 -0.00020 -0.01382 0.00293 0.00732 11 12 13 14 15 11 1PY 0.98068 12 1PZ -0.02861 1.02979 13 4 C 1S -0.47548 0.02565 1.10525 14 1PX -0.01858 -0.07854 -0.03363 0.99984 15 1PY -0.67124 0.02587 -0.01509 0.01833 0.98069 16 1PZ -0.02189 0.13321 -0.05273 0.03134 0.02847 17 5 H 1S -0.07933 0.00662 -0.01507 -0.00676 -0.00177 18 6 H 1S 0.00176 -0.00873 0.05296 0.00447 0.07934 19 7 H 1S 0.33133 -0.62293 -0.02343 -0.00274 -0.02480 20 8 H 1S 0.02480 -0.00407 0.56175 -0.40002 -0.33167 21 9 H 1S 0.02746 -0.00055 0.00440 -0.00850 0.01015 22 10 H 1S -0.01016 -0.01395 -0.02034 -0.00046 -0.02746 23 11 C 1S 0.00033 0.00040 -0.00206 -0.01151 0.00052 24 1PX -0.00026 -0.00398 0.00201 0.01211 -0.00097 25 1PY -0.00026 -0.00148 0.00153 0.00977 -0.00030 26 1PZ 0.00008 0.00455 0.00148 0.00735 -0.00033 27 12 H 1S -0.00106 -0.00039 0.00288 0.00716 -0.00100 28 13 H 1S -0.00026 0.00119 0.00064 0.00248 -0.00021 29 14 C 1S -0.00047 0.00667 -0.00059 -0.00090 -0.00033 30 1PX 0.00092 -0.00729 0.00059 0.00544 0.00022 31 1PY -0.00025 0.00555 -0.00045 -0.00271 -0.00024 32 1PZ 0.00027 -0.00445 0.00017 -0.00628 -0.00004 33 15 H 1S 0.00020 -0.00110 -0.00005 -0.00182 0.00027 34 16 H 1S 0.00101 -0.00164 0.00086 0.00180 0.00104 16 17 18 19 20 16 1PZ 1.02877 17 5 H 1S -0.00867 0.85257 18 6 H 1S 0.00628 0.00712 0.85258 19 7 H 1S -0.00442 -0.01331 -0.02247 0.86293 20 8 H 1S -0.61692 -0.02247 -0.01331 -0.01268 0.86293 21 9 H 1S -0.01389 -0.00078 -0.00271 0.00670 0.08889 22 10 H 1S -0.00050 -0.00271 -0.00078 0.08889 0.00670 23 11 C 1S 0.00679 -0.00092 0.00058 0.00015 -0.00033 24 1PX -0.00744 0.00010 -0.00082 0.00018 -0.00045 25 1PY -0.00564 0.00048 0.00027 -0.00002 0.00023 26 1PZ -0.00455 0.00128 0.00080 -0.00085 0.00028 27 12 H 1S -0.00162 0.00635 0.00036 0.00047 0.00183 28 13 H 1S -0.00113 0.00012 -0.00045 -0.00013 -0.00022 29 14 C 1S 0.00042 0.00059 -0.00098 -0.00033 0.00012 30 1PX -0.00407 -0.00085 0.00013 -0.00047 0.00025 31 1PY 0.00150 -0.00027 -0.00051 -0.00023 0.00000 32 1PZ 0.00463 0.00084 0.00134 0.00031 -0.00087 33 15 H 1S 0.00120 -0.00045 0.00013 -0.00021 -0.00012 34 16 H 1S -0.00039 0.00036 0.00646 0.00190 0.00047 21 22 23 24 25 21 9 H 1S 0.84511 22 10 H 1S 0.03338 0.84519 23 11 C 1S 0.00000 0.00056 1.11724 24 1PX -0.00535 -0.00061 -0.00195 1.09627 25 1PY 0.00107 0.00126 -0.06644 0.00271 1.03318 26 1PZ 0.00879 0.00014 -0.00157 0.06351 0.00197 27 12 H 1S 0.00918 0.00141 0.55330 -0.58374 -0.42139 28 13 H 1S 0.00230 0.00019 0.55438 0.58332 -0.42553 29 14 C 1S 0.00060 -0.00006 0.32464 0.00065 0.51249 30 1PX -0.00070 -0.00512 0.00115 0.37789 0.00174 31 1PY -0.00130 -0.00108 -0.51250 0.00052 -0.61030 32 1PZ 0.00022 0.00848 -0.00038 -0.40283 -0.00174 33 15 H 1S 0.00020 0.00223 -0.00364 -0.00993 -0.01768 34 16 H 1S 0.00147 0.00889 -0.00362 0.00880 -0.01481 26 27 28 29 30 26 1PZ 1.04195 27 12 H 1S -0.37860 0.85181 28 13 H 1S 0.37712 -0.00606 0.85995 29 14 C 1S 0.00117 -0.00362 -0.00363 1.11725 30 1PX -0.40277 0.00881 -0.00994 -0.00201 1.09623 31 1PY -0.00287 0.01480 0.01769 0.06645 -0.00284 32 1PZ 0.73884 0.00653 -0.00738 -0.00139 0.06354 33 15 H 1S -0.00742 0.09098 -0.02597 0.55438 0.58289 34 16 H 1S 0.00651 -0.02603 0.09098 0.55330 -0.58422 31 32 33 34 31 1PY 1.03317 32 1PZ -0.00193 1.04186 33 15 H 1S 0.42495 0.37844 0.85996 34 16 H 1S 0.42196 -0.37723 -0.00607 0.85182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12080 2 1PX 0.00000 1.03774 3 1PY 0.00000 0.00000 1.10290 4 1PZ 0.00000 0.00000 0.00000 1.06302 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12078 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03648 7 1PY 0.00000 1.10283 8 1PZ 0.00000 0.00000 1.06433 9 3 C 1S 0.00000 0.00000 0.00000 1.10525 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99882 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98068 12 1PZ 0.00000 1.02979 13 4 C 1S 0.00000 0.00000 1.10525 14 1PX 0.00000 0.00000 0.00000 0.99984 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98069 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02877 17 5 H 1S 0.00000 0.85257 18 6 H 1S 0.00000 0.00000 0.85258 19 7 H 1S 0.00000 0.00000 0.00000 0.86293 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84511 22 10 H 1S 0.00000 0.84519 23 11 C 1S 0.00000 0.00000 1.11724 24 1PX 0.00000 0.00000 0.00000 1.09627 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03318 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.04195 27 12 H 1S 0.00000 0.85181 28 13 H 1S 0.00000 0.00000 0.85995 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09623 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03317 32 1PZ 0.00000 1.04186 33 15 H 1S 0.00000 0.00000 0.85996 34 16 H 1S 0.00000 0.00000 0.00000 0.85182 Gross orbital populations: 1 1 1 C 1S 1.12080 2 1PX 1.03774 3 1PY 1.10290 4 1PZ 1.06302 5 2 C 1S 1.12078 6 1PX 1.03648 7 1PY 1.10283 8 1PZ 1.06433 9 3 C 1S 1.10525 10 1PX 0.99882 11 1PY 0.98068 12 1PZ 1.02979 13 4 C 1S 1.10525 14 1PX 0.99984 15 1PY 0.98069 16 1PZ 1.02877 17 5 H 1S 0.85257 18 6 H 1S 0.85258 19 7 H 1S 0.86293 20 8 H 1S 0.86293 21 9 H 1S 0.84511 22 10 H 1S 0.84519 23 11 C 1S 1.11724 24 1PX 1.09627 25 1PY 1.03318 26 1PZ 1.04195 27 12 H 1S 0.85181 28 13 H 1S 0.85995 29 14 C 1S 1.11725 30 1PX 1.09623 31 1PY 1.03317 32 1PZ 1.04186 33 15 H 1S 0.85996 34 16 H 1S 0.85182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852574 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862931 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845114 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845190 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288644 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851808 13 H 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 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859947 0.000000 0.000000 0.000000 14 C 0.000000 4.288515 0.000000 0.000000 15 H 0.000000 0.000000 0.859958 0.000000 16 H 0.000000 0.000000 0.000000 0.851820 Mulliken charges: 1 1 C -0.324472 2 C -0.324422 3 C -0.114542 4 C -0.114551 5 H 0.147426 6 H 0.147421 7 H 0.137067 8 H 0.137069 9 H 0.154886 10 H 0.154810 11 C -0.288644 12 H 0.148192 13 H 0.140053 14 C -0.288515 15 H 0.140042 16 H 0.148180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022160 2 C -0.022190 3 C 0.022525 4 C 0.022518 11 C -0.000400 14 C -0.000292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0818 Y= 0.0002 Z= -0.0481 Tot= 0.0949 N-N= 1.329675317193D+02 E-N=-2.239831571256D+02 KE=-2.079570207120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986468 3 O -0.940470 -0.934247 4 O -0.809424 -0.811145 5 O -0.752261 -0.773717 6 O -0.676067 -0.681790 7 O -0.620684 -0.599654 8 O -0.584405 -0.577317 9 O -0.550375 -0.498391 10 O -0.526688 -0.485389 11 O -0.520765 -0.505438 12 O -0.455676 -0.459180 13 O -0.439380 -0.442331 14 O -0.438291 -0.466721 15 O -0.436692 -0.417866 16 O -0.387496 -0.375512 17 O -0.350914 -0.350707 18 V 0.011039 -0.262944 19 V 0.046791 -0.239685 20 V 0.073960 -0.220880 21 V 0.161494 -0.180548 22 V 0.190061 -0.207061 23 V 0.205626 -0.232557 24 V 0.213644 -0.242722 25 V 0.215346 -0.156366 26 V 0.215857 -0.145938 27 V 0.216131 -0.181607 28 V 0.230467 -0.239183 29 V 0.232566 -0.194290 30 V 0.234020 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191341 33 V 0.243686 -0.218394 34 V 0.245512 -0.208693 Total kinetic energy from orbitals=-2.079570207120D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093468 0.000001156 -0.000012267 2 6 -0.000104961 0.000000707 -0.000006145 3 6 -0.000130960 0.000000894 0.000016772 4 6 -0.000149677 0.000000117 0.000032700 5 1 -0.000009050 -0.000000069 -0.000000014 6 1 -0.000007706 -0.000000085 -0.000001496 7 1 -0.000011738 -0.000000062 0.000002012 8 1 -0.000017868 0.000000028 0.000007288 9 1 -0.000002935 -0.000000101 -0.000005520 10 1 -0.000008301 0.000000214 -0.000000760 11 6 0.000232421 -0.000002942 -0.000018049 12 1 0.000004806 0.000000491 0.000032416 13 1 0.000034731 0.000000808 -0.000036336 14 6 0.000226714 0.000000780 -0.000009433 15 1 0.000033888 -0.000000741 -0.000034989 16 1 0.000004106 -0.000001198 0.000033822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232421 RMS 0.000060311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267840 RMS 0.000079286 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00829 0.01246 0.01273 0.01356 0.01493 Eigenvalues --- 0.02104 0.02128 0.02177 0.02236 0.02541 Eigenvalues --- 0.03021 0.03193 0.05173 0.06086 0.06272 Eigenvalues --- 0.08299 0.10181 0.12088 0.13222 0.14856 Eigenvalues --- 0.15298 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16135 0.19406 0.20953 0.34195 0.34295 Eigenvalues --- 0.34295 0.34801 0.35140 0.35289 0.35775 Eigenvalues --- 0.35867 0.35867 0.35973 0.35973 0.56406 Eigenvalues --- 0.56966 0.59400 RFO step: Lambda=-9.33932251D-06 EMin= 8.28951735D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00389455 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52352 0.00005 0.00000 0.00008 0.00008 2.52360 R2 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R3 2.04369 0.00003 0.00000 0.00006 0.00006 2.04375 R4 5.20029 0.00027 0.00000 0.01238 0.01239 5.21268 R5 2.52353 0.00004 0.00000 0.00008 0.00008 2.52360 R6 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R7 2.04364 0.00003 0.00000 0.00007 0.00007 2.04371 R8 5.19953 0.00026 0.00000 0.01228 0.01228 5.21182 R9 2.77475 -0.00003 0.00000 -0.00007 -0.00007 2.77468 R10 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 R11 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 R12 5.28278 -0.00004 0.00000 0.00346 0.00346 5.28623 R13 5.30794 -0.00004 0.00000 0.00394 0.00394 5.31188 R14 2.04645 0.00020 0.00000 0.00054 0.00054 2.04699 R15 2.04290 0.00001 0.00000 0.00003 0.00003 2.04294 R16 2.50836 0.00003 0.00000 0.00004 0.00004 2.50840 R17 2.04290 0.00001 0.00000 0.00003 0.00003 2.04293 R18 2.04645 0.00020 0.00000 0.00055 0.00055 2.04700 A1 2.14839 -0.00004 0.00000 -0.00001 -0.00001 2.14838 A2 2.15945 0.00004 0.00000 -0.00006 -0.00006 2.15939 A3 1.62044 0.00018 0.00000 0.00266 0.00265 1.62310 A4 1.97535 0.00000 0.00000 0.00007 0.00007 1.97542 A5 1.67254 -0.00001 0.00000 0.00006 0.00006 1.67260 A6 2.14839 -0.00004 0.00000 -0.00001 -0.00001 2.14839 A7 2.15947 0.00004 0.00000 -0.00007 -0.00007 2.15940 A8 1.61559 0.00017 0.00000 0.00259 0.00259 1.61818 A9 1.97532 0.00000 0.00000 0.00007 0.00007 1.97540 A10 1.66523 -0.00001 0.00000 0.00000 0.00000 1.66522 A11 2.18639 -0.00002 0.00000 -0.00034 -0.00035 2.18605 A12 2.10156 0.00001 0.00000 0.00019 0.00019 2.10175 A13 1.99523 0.00001 0.00000 0.00016 0.00016 1.99539 A14 2.18641 -0.00002 0.00000 -0.00034 -0.00034 2.18607 A15 2.10156 0.00001 0.00000 0.00018 0.00018 2.10175 A16 1.99522 0.00001 0.00000 0.00015 0.00015 1.99537 A17 1.97520 0.00005 0.00000 0.00030 0.00030 1.97550 A18 2.15066 -0.00008 0.00000 -0.00049 -0.00049 2.15018 A19 2.15732 0.00003 0.00000 0.00019 0.00019 2.15751 A20 2.07961 0.00014 0.00000 0.00079 0.00079 2.08040 A21 1.69879 0.00013 0.00000 0.00124 0.00124 1.70003 A22 2.15732 0.00003 0.00000 0.00018 0.00018 2.15750 A23 2.15065 -0.00008 0.00000 -0.00046 -0.00046 2.15019 A24 1.97521 0.00005 0.00000 0.00029 0.00029 1.97550 A25 2.08221 0.00014 0.00000 0.00088 0.00088 2.08309 A26 1.70265 0.00014 0.00000 0.00136 0.00136 1.70401 D1 3.13803 0.00001 0.00000 -0.00017 -0.00017 3.13786 D2 -0.00156 -0.00003 0.00000 0.00006 0.00006 -0.00150 D3 -0.00421 0.00005 0.00000 -0.00139 -0.00139 -0.00560 D4 3.13938 0.00001 0.00000 -0.00117 -0.00116 3.13822 D5 -1.41998 0.00012 0.00000 0.00168 0.00168 -1.41830 D6 1.72362 0.00008 0.00000 0.00190 0.00190 1.72552 D7 1.89938 0.00005 0.00000 0.00031 0.00031 1.89969 D8 -2.22513 0.00003 0.00000 0.00073 0.00073 -2.22440 D9 -3.13755 -0.00001 0.00000 0.00034 0.00034 -3.13721 D10 0.00138 0.00002 0.00000 -0.00003 -0.00003 0.00134 D11 0.00426 -0.00005 0.00000 0.00141 0.00141 0.00566 D12 -3.14000 -0.00001 0.00000 0.00104 0.00103 -3.13896 D13 1.43248 -0.00011 0.00000 -0.00138 -0.00137 1.43110 D14 -1.71178 -0.00008 0.00000 -0.00175 -0.00175 -1.71353 D15 -1.89786 -0.00004 0.00000 0.00000 0.00000 -1.89786 D16 2.22826 -0.00003 0.00000 -0.00036 -0.00036 2.22790 D17 -0.01242 -0.00001 0.00000 -0.00039 -0.00039 -0.01281 D18 3.12728 0.00003 0.00000 -0.00060 -0.00060 3.12668 D19 3.13169 -0.00004 0.00000 -0.00004 -0.00004 3.13166 D20 -0.01180 0.00000 0.00000 -0.00025 -0.00025 -0.01205 D21 1.81480 0.00005 0.00000 0.00259 0.00259 1.81739 D22 1.71569 0.00006 0.00000 0.00293 0.00293 1.71862 D23 -1.32501 0.00007 0.00000 0.00088 0.00087 -1.32413 D24 -1.42412 0.00008 0.00000 0.00121 0.00121 -1.42291 D25 3.13962 -0.00002 0.00000 0.00198 0.00198 -3.14159 D26 0.00018 0.00000 0.00000 -0.00032 -0.00032 -0.00014 D27 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D28 -3.13944 0.00002 0.00000 -0.00222 -0.00222 3.14153 D29 1.32594 -0.00006 0.00000 -0.00050 -0.00050 1.32544 D30 1.42546 -0.00007 0.00000 -0.00071 -0.00071 1.42475 D31 -1.81370 -0.00005 0.00000 -0.00258 -0.00258 -1.81628 D32 -1.71419 -0.00006 0.00000 -0.00279 -0.00279 -1.71698 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.011100 0.001800 NO RMS Displacement 0.003897 0.001200 NO Predicted change in Energy=-4.669669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857714 -1.502959 0.627692 2 6 0 -0.853918 1.506920 0.628840 3 6 0 -1.540134 0.737313 -0.219804 4 6 0 -1.547268 -0.730963 -0.216060 5 1 0 -0.891438 -2.582285 0.601173 6 1 0 -0.877214 2.586375 0.596846 7 1 0 -2.164314 1.189257 -0.997067 8 1 0 -2.185138 -1.180699 -0.983428 9 1 0 -0.210156 -1.116144 1.402738 10 1 0 -0.220095 1.117858 1.414018 11 6 0 2.287706 -0.668622 -0.424821 12 1 0 1.473560 -1.259502 -0.826554 13 1 0 3.094212 -1.269307 -0.028023 14 6 0 2.290029 0.658761 -0.422283 15 1 0 3.098668 1.255088 -0.023261 16 1 0 1.478016 1.254030 -0.821867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009882 0.000000 3 C 2.490535 1.335434 0.000000 4 C 1.335432 2.490524 1.468298 0.000000 5 H 1.080178 4.089471 3.480595 2.127293 0.000000 6 H 4.089497 1.080180 2.127301 3.480592 5.168681 7 H 3.405154 2.112255 1.094528 2.162859 4.289419 8 H 2.112253 3.405121 2.162850 1.094529 2.479730 9 H 1.081505 2.809593 2.799426 2.134652 1.804500 10 H 2.809546 1.081483 2.134641 2.799407 3.847399 11 C 3.420171 3.963961 4.083019 3.841158 3.849899 12 H 2.758431 3.897231 3.665756 3.126893 3.062903 13 H 4.012764 4.870999 5.053758 4.676378 4.243254 14 C 3.960274 3.421788 3.836316 4.086406 4.655489 15 H 4.866573 4.013925 4.671746 5.056313 5.571023 16 H 3.893308 2.757974 3.120690 3.668725 4.728284 6 7 8 9 10 6 H 0.000000 7 H 2.479743 0.000000 8 H 4.289379 2.370086 0.000000 9 H 3.847476 3.859102 3.098145 0.000000 10 H 1.804472 3.098131 3.859080 2.234052 0.000000 11 C 4.653550 4.857949 4.536584 3.127229 3.586349 12 H 4.726835 4.388579 3.662907 2.797355 3.679737 13 H 5.570365 5.885209 5.365835 3.604079 4.331589 14 C 3.845224 4.522497 4.870895 3.568181 3.143802 15 H 4.238455 5.352721 5.896913 4.313298 3.619225 16 H 3.055323 3.647117 4.401443 3.662857 2.810926 11 12 13 14 15 11 C 0.000000 12 H 1.083218 0.000000 13 H 1.081075 1.806726 0.000000 14 C 1.327388 2.123626 2.125934 0.000000 15 H 2.125928 3.099906 2.524403 1.081074 0.000000 16 H 2.123637 2.513540 3.099920 1.083225 1.806734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947903 -1.504770 0.518462 2 6 0 -0.950720 1.505111 0.519059 3 6 0 -1.533188 0.733952 -0.402586 4 6 0 -1.537556 -0.734335 -0.399209 5 1 0 -0.976040 -2.584168 0.488594 6 1 0 -0.972499 2.584510 0.484248 7 1 0 -2.064856 1.184482 -1.246591 8 1 0 -2.082026 -1.185512 -1.234664 9 1 0 -0.394556 -1.116492 1.362678 10 1 0 -0.410517 1.117484 1.372014 11 6 0 2.295853 -0.663697 -0.165797 12 1 0 1.534550 -1.256371 -0.658256 13 1 0 3.052690 -1.262601 0.321270 14 6 0 2.295022 0.663689 -0.163442 15 1 0 3.051155 1.261798 0.325690 16 1 0 1.533047 1.257165 -0.653907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1284968 1.9557134 1.4771540 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9070644486 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000027 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713678641349E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037176 0.000005923 -0.000116649 2 6 -0.000052937 -0.000004271 -0.000102320 3 6 -0.000117645 0.000050100 0.000062256 4 6 -0.000125472 -0.000050818 0.000071371 5 1 -0.000019468 0.000004575 0.000012506 6 1 -0.000013952 -0.000004551 0.000007814 7 1 -0.000007699 -0.000001174 0.000022520 8 1 -0.000017010 0.000001250 0.000030382 9 1 -0.000045488 -0.000011733 0.000010926 10 1 -0.000049180 0.000013462 0.000012444 11 6 0.000166705 -0.000021755 -0.000164338 12 1 0.000093048 0.000047025 0.000151681 13 1 -0.000018259 0.000011449 0.000007830 14 6 0.000177893 0.000022936 -0.000185570 15 1 -0.000020109 -0.000010637 0.000012125 16 1 0.000086750 -0.000051780 0.000167021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185570 RMS 0.000075651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233907 RMS 0.000068765 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.48D-06 DEPred=-4.67D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0955D-02 Trust test= 1.82D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00263 0.00828 0.01353 0.01478 0.01493 Eigenvalues --- 0.01764 0.02128 0.02179 0.02236 0.02557 Eigenvalues --- 0.03020 0.03474 0.05051 0.05528 0.06080 Eigenvalues --- 0.07676 0.10185 0.12086 0.13027 0.14859 Eigenvalues --- 0.15139 0.15999 0.16000 0.16000 0.16019 Eigenvalues --- 0.16136 0.19030 0.20961 0.34205 0.34295 Eigenvalues --- 0.34298 0.35144 0.35295 0.35412 0.35829 Eigenvalues --- 0.35867 0.35971 0.35973 0.37365 0.56413 Eigenvalues --- 0.57174 0.59617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.75608224D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.44680 -4.44680 Iteration 1 RMS(Cart)= 0.02867654 RMS(Int)= 0.00013221 Iteration 2 RMS(Cart)= 0.00018176 RMS(Int)= 0.00003078 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52360 -0.00001 0.00036 -0.00019 0.00018 2.52378 R2 2.04124 0.00000 0.00000 -0.00007 -0.00006 2.04118 R3 2.04375 0.00001 0.00028 -0.00005 0.00025 2.04399 R4 5.21268 0.00023 0.05508 0.03734 0.09243 5.30511 R5 2.52360 -0.00001 0.00035 -0.00017 0.00017 2.52377 R6 2.04124 0.00000 0.00000 -0.00007 -0.00007 2.04118 R7 2.04371 0.00001 0.00030 -0.00005 0.00026 2.04397 R8 5.21182 0.00023 0.05462 0.03737 0.09200 5.30382 R9 2.77468 0.00001 -0.00032 0.00046 0.00014 2.77482 R10 2.06836 -0.00001 0.00007 -0.00022 -0.00015 2.06821 R11 2.06836 -0.00001 0.00007 -0.00021 -0.00015 2.06821 R12 5.28623 -0.00004 0.01538 0.01452 0.02988 5.31611 R13 5.31188 -0.00003 0.01752 0.01624 0.03375 5.34563 R14 2.04699 0.00005 0.00239 -0.00021 0.00219 2.04918 R15 2.04294 -0.00002 0.00015 -0.00031 -0.00016 2.04277 R16 2.50840 0.00000 0.00019 -0.00015 0.00005 2.50845 R17 2.04293 -0.00002 0.00015 -0.00030 -0.00015 2.04278 R18 2.04700 0.00005 0.00243 -0.00021 0.00222 2.04922 A1 2.14838 -0.00002 -0.00004 0.00010 0.00001 2.14839 A2 2.15939 0.00003 -0.00027 -0.00015 -0.00038 2.15901 A3 1.62310 0.00017 0.01181 0.01011 0.02188 1.64498 A4 1.97542 -0.00001 0.00030 0.00005 0.00036 1.97577 A5 1.67260 0.00001 0.00028 0.00100 0.00125 1.67386 A6 2.14839 -0.00002 -0.00004 0.00007 0.00000 2.14839 A7 2.15940 0.00003 -0.00030 -0.00013 -0.00041 2.15900 A8 1.61818 0.00017 0.01150 0.00965 0.02112 1.63929 A9 1.97540 -0.00001 0.00033 0.00006 0.00040 1.97580 A10 1.66522 0.00000 -0.00002 0.00053 0.00049 1.66571 A11 2.18605 -0.00001 -0.00154 0.00002 -0.00156 2.18449 A12 2.10175 0.00000 0.00084 -0.00018 0.00068 2.10242 A13 1.99539 0.00001 0.00070 0.00016 0.00088 1.99626 A14 2.18607 -0.00001 -0.00150 0.00001 -0.00152 2.18455 A15 2.10175 0.00000 0.00082 -0.00018 0.00065 2.10240 A16 1.99537 0.00001 0.00068 0.00017 0.00087 1.99624 A17 1.97550 0.00003 0.00134 -0.00007 0.00127 1.97676 A18 2.15018 -0.00005 -0.00216 0.00011 -0.00204 2.14814 A19 2.15751 0.00002 0.00083 -0.00004 0.00078 2.15829 A20 2.08040 0.00014 0.00351 0.00285 0.00632 2.08672 A21 1.70003 0.00014 0.00553 0.00473 0.01033 1.71036 A22 2.15750 0.00002 0.00078 -0.00004 0.00074 2.15824 A23 2.15019 -0.00005 -0.00205 0.00013 -0.00193 2.14826 A24 1.97550 0.00003 0.00128 -0.00009 0.00119 1.97669 A25 2.08309 0.00015 0.00392 0.00331 0.00719 2.09029 A26 1.70401 0.00015 0.00604 0.00523 0.01132 1.71532 D1 3.13786 0.00001 -0.00074 -0.00122 -0.00197 3.13589 D2 -0.00150 -0.00004 0.00025 -0.00088 -0.00064 -0.00214 D3 -0.00560 0.00008 -0.00617 0.00142 -0.00473 -0.01033 D4 3.13822 0.00004 -0.00518 0.00177 -0.00340 3.13482 D5 -1.41830 0.00012 0.00747 0.00675 0.01423 -1.40407 D6 1.72552 0.00008 0.00846 0.00710 0.01556 1.74109 D7 1.89969 0.00001 0.00139 -0.00273 -0.00144 1.89826 D8 -2.22440 0.00001 0.00323 -0.00089 0.00239 -2.22201 D9 -3.13721 -0.00001 0.00151 0.00109 0.00261 -3.13461 D10 0.00134 0.00003 -0.00014 0.00102 0.00089 0.00223 D11 0.00566 -0.00008 0.00625 -0.00133 0.00492 0.01058 D12 -3.13896 -0.00004 0.00460 -0.00139 0.00320 -3.13576 D13 1.43110 -0.00012 -0.00611 -0.00598 -0.01209 1.41901 D14 -1.71353 -0.00008 -0.00776 -0.00605 -0.01381 -1.72734 D15 -1.89786 -0.00001 0.00002 0.00290 0.00303 -1.89483 D16 2.22790 -0.00001 -0.00160 0.00137 -0.00027 2.22764 D17 -0.01281 -0.00001 -0.00174 -0.00094 -0.00268 -0.01549 D18 3.12668 0.00003 -0.00267 -0.00127 -0.00394 3.12274 D19 3.13166 -0.00005 -0.00017 -0.00088 -0.00105 3.13061 D20 -0.01205 -0.00001 -0.00111 -0.00121 -0.00231 -0.01436 D21 1.81739 0.00002 0.01152 -0.00405 0.00743 1.82482 D22 1.71862 0.00002 0.01303 -0.00420 0.00888 1.72749 D23 -1.32413 0.00007 0.00389 0.00344 0.00727 -1.31686 D24 -1.42291 0.00007 0.00539 0.00329 0.00872 -1.41419 D25 -3.14159 -0.00006 0.00879 -0.00874 0.00007 -3.14152 D26 -0.00014 0.00000 -0.00143 0.00027 -0.00115 -0.00129 D27 0.00008 0.00000 0.00037 -0.00047 -0.00010 -0.00002 D28 3.14153 0.00006 -0.00985 0.00853 -0.00132 3.14021 D29 1.32544 -0.00007 -0.00221 -0.00351 -0.00567 1.31978 D30 1.42475 -0.00007 -0.00316 -0.00324 -0.00642 1.41832 D31 -1.81628 -0.00002 -0.01147 0.00465 -0.00677 -1.82305 D32 -1.71698 -0.00001 -0.01242 0.00492 -0.00753 -1.72451 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.083181 0.001800 NO RMS Displacement 0.028808 0.001200 NO Predicted change in Energy=-3.029358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876166 -1.501081 0.624248 2 6 0 -0.873429 1.505635 0.625323 3 6 0 -1.571255 0.737403 -0.215199 4 6 0 -1.578913 -0.730940 -0.210412 5 1 0 -0.910998 -2.580422 0.601348 6 1 0 -0.897447 2.585107 0.595727 7 1 0 -2.205834 1.189944 -0.983532 8 1 0 -2.229155 -1.181726 -0.966588 9 1 0 -0.213961 -1.112131 1.385915 10 1 0 -0.227036 1.114798 1.399487 11 6 0 2.328014 -0.668970 -0.425291 12 1 0 1.512747 -1.258282 -0.830167 13 1 0 3.133522 -1.270640 -0.028195 14 6 0 2.330067 0.658437 -0.421094 15 1 0 3.137448 1.255049 -0.020177 16 1 0 1.517199 1.252943 -0.823255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.006717 0.000000 3 C 2.489704 1.335522 0.000000 4 C 1.335525 2.489664 1.468370 0.000000 5 H 1.080146 4.086299 3.480035 2.127357 0.000000 6 H 4.086342 1.080145 2.127353 3.480003 5.165549 7 H 3.405083 2.112671 1.094449 2.163456 4.290000 8 H 2.112659 3.405008 2.163440 1.094452 2.480386 9 H 1.081635 2.804656 2.797604 2.134634 1.804795 10 H 2.804494 1.081622 2.134611 2.797516 3.841807 11 C 3.472853 4.010229 4.150461 3.913322 3.898569 12 H 2.807343 3.930842 3.724515 3.196959 3.109957 13 H 4.068953 4.918377 5.118802 4.746737 4.297673 14 C 4.004520 3.474927 3.907549 4.153899 4.694688 15 H 4.911276 4.070208 4.741084 5.120976 5.611332 16 H 3.925316 2.806659 3.189681 3.727905 4.756083 6 7 8 9 10 6 H 0.000000 7 H 2.480406 0.000000 8 H 4.289907 2.371845 0.000000 9 H 3.842020 3.857640 3.098407 0.000000 10 H 1.804796 3.098398 3.857566 2.227009 0.000000 11 C 4.694155 4.931833 4.617761 3.152538 3.611084 12 H 4.755402 4.454793 3.745171 2.813166 3.691844 13 H 5.612911 5.956162 5.444887 3.637371 4.361415 14 C 3.893947 4.601438 4.946743 3.587794 3.171995 15 H 4.292874 5.429821 5.969422 4.337347 3.654431 16 H 3.101401 3.727014 4.470271 3.670276 2.828785 11 12 13 14 15 11 C 0.000000 12 H 1.084377 0.000000 13 H 1.080988 1.808376 0.000000 14 C 1.327415 2.123479 2.126323 0.000000 15 H 2.126300 3.100415 2.525705 1.080993 0.000000 16 H 2.123570 2.511239 3.100499 1.084401 1.808354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962284 -1.503169 0.514491 2 6 0 -0.967069 1.503544 0.514551 3 6 0 -1.563264 0.733444 -0.399298 4 6 0 -1.567809 -0.734912 -0.394766 5 1 0 -0.991647 -2.582597 0.488265 6 1 0 -0.990230 2.582948 0.481950 7 1 0 -2.107796 1.184284 -1.234791 8 1 0 -2.127063 -1.187434 -1.219559 9 1 0 -0.391615 -1.112452 1.346123 10 1 0 -0.411612 1.114440 1.357148 11 6 0 2.338138 -0.663250 -0.165554 12 1 0 1.575453 -1.254654 -0.659950 13 1 0 3.094932 -1.262850 0.320529 14 6 0 2.336442 0.664159 -0.161734 15 1 0 3.091723 1.262842 0.327831 16 1 0 1.572926 1.256576 -0.653680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1448096 1.8936834 1.4406891 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4605071669 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000231 -0.000153 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713297958022E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161663 0.000014626 -0.000398243 2 6 0.000135016 -0.000014611 -0.000360429 3 6 -0.000051178 0.000059128 0.000199986 4 6 -0.000034755 -0.000067133 0.000194530 5 1 -0.000013590 0.000004832 0.000027526 6 1 0.000006927 -0.000003856 0.000013340 7 1 -0.000017313 -0.000016018 0.000052546 8 1 -0.000030730 0.000017177 0.000064099 9 1 -0.000158962 -0.000073985 0.000047069 10 1 -0.000165015 0.000082338 0.000042605 11 6 -0.000418923 -0.000161862 -0.000359355 12 1 0.000550865 0.000225482 0.000433333 13 1 -0.000065321 -0.000000562 0.000000807 14 6 -0.000357099 0.000180280 -0.000455470 15 1 -0.000063345 0.000001932 -0.000001292 16 1 0.000521761 -0.000247769 0.000498949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550865 RMS 0.000220457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600771 RMS 0.000119422 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.81D-05 DEPred=-3.03D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4164D-01 Trust test= 1.26D+00 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00173 0.00818 0.01342 0.01479 0.01487 Eigenvalues --- 0.01766 0.02127 0.02179 0.02236 0.02560 Eigenvalues --- 0.03016 0.03488 0.05098 0.05421 0.06003 Eigenvalues --- 0.07804 0.10222 0.12085 0.13168 0.14889 Eigenvalues --- 0.15133 0.16000 0.16000 0.16006 0.16026 Eigenvalues --- 0.16144 0.18973 0.21025 0.34270 0.34295 Eigenvalues --- 0.34302 0.35224 0.35330 0.35448 0.35867 Eigenvalues --- 0.35883 0.35973 0.35973 0.39993 0.56463 Eigenvalues --- 0.57370 0.59704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.73217124D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51061 -1.03791 0.52731 Iteration 1 RMS(Cart)= 0.01753816 RMS(Int)= 0.00005474 Iteration 2 RMS(Cart)= 0.00006766 RMS(Int)= 0.00002332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52378 -0.00012 0.00005 -0.00011 -0.00006 2.52371 R2 2.04118 0.00000 -0.00003 -0.00001 -0.00004 2.04114 R3 2.04399 -0.00007 0.00009 -0.00019 -0.00008 2.04391 R4 5.30511 0.00006 0.04066 0.01308 0.05375 5.35886 R5 2.52377 -0.00011 0.00004 -0.00009 -0.00005 2.52372 R6 2.04118 0.00000 -0.00003 0.00000 -0.00004 2.04114 R7 2.04397 -0.00007 0.00010 -0.00020 -0.00009 2.04388 R8 5.30382 0.00005 0.04050 0.01306 0.05356 5.35737 R9 2.77482 0.00006 0.00011 0.00018 0.00029 2.77510 R10 2.06821 -0.00003 -0.00008 -0.00008 -0.00017 2.06804 R11 2.06821 -0.00003 -0.00008 -0.00008 -0.00016 2.06805 R12 5.31611 -0.00002 0.01343 0.00519 0.01861 5.33473 R13 5.34563 -0.00002 0.01515 0.00654 0.02169 5.36732 R14 2.04918 -0.00059 0.00083 -0.00168 -0.00084 2.04834 R15 2.04277 -0.00005 -0.00010 -0.00009 -0.00019 2.04258 R16 2.50845 -0.00002 0.00000 -0.00003 -0.00002 2.50843 R17 2.04278 -0.00005 -0.00010 -0.00009 -0.00018 2.04260 R18 2.04922 -0.00060 0.00085 -0.00170 -0.00085 2.04837 A1 2.14839 0.00004 0.00001 -0.00004 -0.00007 2.14832 A2 2.15901 0.00001 -0.00016 0.00032 0.00019 2.15920 A3 1.64498 0.00010 0.00977 0.00528 0.01501 1.65999 A4 1.97577 -0.00006 0.00015 -0.00026 -0.00011 1.97566 A5 1.67386 0.00005 0.00061 0.00037 0.00097 1.67483 A6 2.14839 0.00004 0.00001 -0.00007 -0.00009 2.14830 A7 2.15900 0.00002 -0.00017 0.00035 0.00020 2.15919 A8 1.63929 0.00009 0.00942 0.00490 0.01427 1.65356 A9 1.97580 -0.00006 0.00016 -0.00027 -0.00011 1.97569 A10 1.66571 0.00004 0.00025 0.00000 0.00025 1.66596 A11 2.18449 0.00006 -0.00061 0.00128 0.00063 2.18512 A12 2.10242 -0.00003 0.00025 -0.00056 -0.00029 2.10213 A13 1.99626 -0.00003 0.00037 -0.00072 -0.00033 1.99593 A14 2.18455 0.00005 -0.00060 0.00125 0.00063 2.18518 A15 2.10240 -0.00002 0.00024 -0.00054 -0.00029 2.10211 A16 1.99624 -0.00003 0.00036 -0.00071 -0.00033 1.99590 A17 1.97676 -0.00006 0.00049 -0.00073 -0.00024 1.97652 A18 2.14814 0.00006 -0.00079 0.00102 0.00022 2.14836 A19 2.15829 0.00000 0.00030 -0.00029 0.00002 2.15830 A20 2.08672 0.00009 0.00281 0.00132 0.00409 2.09081 A21 1.71036 0.00011 0.00462 0.00228 0.00693 1.71729 A22 2.15824 0.00001 0.00029 -0.00026 0.00003 2.15827 A23 2.14826 0.00005 -0.00074 0.00097 0.00022 2.14847 A24 1.97669 -0.00006 0.00045 -0.00071 -0.00025 1.97644 A25 2.09029 0.00011 0.00321 0.00166 0.00483 2.09512 A26 1.71532 0.00013 0.00506 0.00263 0.00771 1.72303 D1 3.13589 0.00002 -0.00092 0.00034 -0.00057 3.13532 D2 -0.00214 -0.00004 -0.00036 -0.00054 -0.00089 -0.00303 D3 -0.01033 0.00018 -0.00168 0.00370 0.00202 -0.00831 D4 3.13482 0.00011 -0.00112 0.00282 0.00170 3.13652 D5 -1.40407 0.00015 0.00638 0.00434 0.01075 -1.39332 D6 1.74109 0.00009 0.00694 0.00346 0.01043 1.75151 D7 1.89826 -0.00014 -0.00090 -0.00382 -0.00481 1.89345 D8 -2.22201 -0.00007 0.00084 -0.00289 -0.00201 -2.22402 D9 -3.13461 -0.00004 0.00115 -0.00057 0.00058 -3.13403 D10 0.00223 0.00003 0.00047 0.00050 0.00097 0.00321 D11 0.01058 -0.00018 0.00177 -0.00376 -0.00199 0.00859 D12 -3.13576 -0.00011 0.00109 -0.00269 -0.00159 -3.13735 D13 1.41901 -0.00015 -0.00545 -0.00384 -0.00931 1.40970 D14 -1.72734 -0.00008 -0.00613 -0.00277 -0.00891 -1.73625 D15 -1.89483 0.00014 0.00154 0.00351 0.00513 -1.88970 D16 2.22764 0.00007 0.00005 0.00279 0.00281 2.23045 D17 -0.01549 -0.00001 -0.00116 -0.00051 -0.00167 -0.01715 D18 3.12274 0.00005 -0.00169 0.00032 -0.00136 3.12138 D19 3.13061 -0.00007 -0.00052 -0.00152 -0.00204 3.12856 D20 -0.01436 -0.00001 -0.00105 -0.00069 -0.00174 -0.01610 D21 1.82482 0.00002 0.00242 0.00431 0.00671 1.83153 D22 1.72749 -0.00003 0.00299 0.00322 0.00624 1.73373 D23 -1.31686 0.00003 0.00325 0.00152 0.00474 -1.31212 D24 -1.41419 -0.00002 0.00381 0.00043 0.00428 -1.40991 D25 -3.14152 -0.00002 -0.00101 0.00298 0.00197 -3.13955 D26 -0.00129 0.00002 -0.00042 0.00068 0.00027 -0.00103 D27 -0.00002 0.00000 -0.00010 -0.00011 -0.00020 -0.00022 D28 3.14021 0.00004 0.00049 -0.00240 -0.00190 3.13830 D29 1.31978 -0.00004 -0.00263 -0.00204 -0.00464 1.31514 D30 1.41832 0.00001 -0.00291 -0.00102 -0.00395 1.41437 D31 -1.82305 -0.00001 -0.00210 -0.00412 -0.00619 -1.82924 D32 -1.72451 0.00004 -0.00237 -0.00310 -0.00550 -1.73000 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.051949 0.001800 NO RMS Displacement 0.017586 0.001200 NO Predicted change in Energy=-9.179771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886490 -1.501733 0.620640 2 6 0 -0.884297 1.506478 0.621991 3 6 0 -1.590009 0.737520 -0.211207 4 6 0 -1.598014 -0.730970 -0.205917 5 1 0 -0.922757 -2.581016 0.598212 6 1 0 -0.909201 2.585900 0.592057 7 1 0 -2.231543 1.189639 -0.973866 8 1 0 -2.256645 -1.181420 -0.954874 9 1 0 -0.216860 -1.113566 1.376126 10 1 0 -0.231822 1.116540 1.391424 11 6 0 2.351594 -0.669098 -0.424745 12 1 0 1.537464 -1.258308 -0.830866 13 1 0 3.157302 -1.270781 -0.028351 14 6 0 2.353538 0.658298 -0.420136 15 1 0 3.160938 1.254827 -0.019393 16 1 0 1.541606 1.252814 -0.822957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008212 0.000000 3 C 2.490213 1.335494 0.000000 4 C 1.335492 2.490180 1.468521 0.000000 5 H 1.080125 4.087744 3.480383 2.127268 0.000000 6 H 4.087796 1.080124 2.127261 3.480352 5.166938 7 H 3.405158 2.112397 1.094362 2.163295 4.289778 8 H 2.112384 3.405091 2.163279 1.094366 2.479960 9 H 1.081590 2.806924 2.798515 2.134672 1.804674 10 H 2.806787 1.081573 2.134655 2.798441 3.844281 11 C 3.503042 4.037298 4.190514 3.956150 3.927245 12 H 2.835785 3.952184 3.761435 3.240350 3.137597 13 H 4.102046 4.946780 5.157874 4.789150 4.330840 14 C 4.030724 3.505569 3.949873 4.194130 4.718506 15 H 4.938617 4.103489 4.782875 5.160020 5.636638 16 H 3.945523 2.835000 3.232147 3.764751 4.773998 6 7 8 9 10 6 H 0.000000 7 H 2.479970 0.000000 8 H 4.289674 2.371269 0.000000 9 H 3.844496 3.858260 3.098207 0.000000 10 H 1.804674 3.098197 3.858192 2.230209 0.000000 11 C 4.718229 4.976101 4.666838 3.168224 3.627811 12 H 4.773763 4.496477 3.796914 2.823016 3.702547 13 H 5.638736 5.998943 5.493382 3.658175 4.381921 14 C 3.922455 4.648862 4.992424 3.601806 3.189957 15 H 4.325697 5.476689 6.013371 4.355029 3.677003 16 H 3.128233 3.776694 4.513270 3.678033 2.840265 11 12 13 14 15 11 C 0.000000 12 H 1.083933 0.000000 13 H 1.080887 1.807778 0.000000 14 C 1.327405 2.123218 2.126235 0.000000 15 H 2.126225 3.100000 2.525627 1.080896 0.000000 16 H 2.123299 2.511137 3.100065 1.083951 1.807749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970106 -1.503914 0.510672 2 6 0 -0.975770 1.504294 0.510769 3 6 0 -1.581511 0.733334 -0.396008 4 6 0 -1.586304 -0.735171 -0.390922 5 1 0 -1.000866 -2.583292 0.484851 6 1 0 -0.999917 2.583641 0.477693 7 1 0 -2.134520 1.183629 -1.226094 8 1 0 -2.155532 -1.187484 -1.208863 9 1 0 -0.390521 -1.113854 1.336368 10 1 0 -0.412809 1.116210 1.348783 11 6 0 2.362731 -0.663088 -0.164984 12 1 0 1.600852 -1.254493 -0.659646 13 1 0 3.120378 -1.262596 0.319657 14 6 0 2.360751 0.664309 -0.160844 15 1 0 3.116527 1.263015 0.327714 16 1 0 1.597658 1.256632 -0.652568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1517647 1.8588203 1.4190577 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1941007318 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000191 -0.000052 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713159857645E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079159 0.000084199 -0.000268176 2 6 0.000048408 -0.000085396 -0.000237860 3 6 0.000026726 -0.000051557 0.000184921 4 6 0.000025545 0.000046139 0.000186969 5 1 0.000027886 -0.000010646 -0.000012017 6 1 0.000048314 0.000011119 -0.000024475 7 1 -0.000046544 0.000003640 0.000000475 8 1 -0.000056204 -0.000002170 0.000009613 9 1 -0.000086172 -0.000055518 -0.000005365 10 1 -0.000096546 0.000062653 -0.000004526 11 6 -0.000304436 -0.000092115 -0.000417892 12 1 0.000337218 0.000118022 0.000425537 13 1 -0.000029663 -0.000029763 0.000085986 14 6 -0.000259086 0.000110935 -0.000478736 15 1 -0.000024945 0.000027816 0.000075834 16 1 0.000310341 -0.000137358 0.000479711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479711 RMS 0.000177651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439054 RMS 0.000089477 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-05 DEPred=-9.18D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 7.4275D-01 2.6618D-01 Trust test= 1.50D+00 RLast= 8.87D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00119 0.00813 0.01339 0.01481 0.01503 Eigenvalues --- 0.01760 0.02127 0.02179 0.02236 0.02558 Eigenvalues --- 0.03012 0.03606 0.04475 0.05342 0.05950 Eigenvalues --- 0.07968 0.10249 0.12097 0.13161 0.14912 Eigenvalues --- 0.15115 0.16000 0.16000 0.16001 0.16023 Eigenvalues --- 0.16147 0.18918 0.21063 0.34295 0.34303 Eigenvalues --- 0.34345 0.35264 0.35347 0.35522 0.35867 Eigenvalues --- 0.35961 0.35973 0.36028 0.38078 0.56498 Eigenvalues --- 0.57322 0.59662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.64897906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90701 -0.65979 -2.10274 1.85552 Iteration 1 RMS(Cart)= 0.01731145 RMS(Int)= 0.00005831 Iteration 2 RMS(Cart)= 0.00006710 RMS(Int)= 0.00002756 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52371 -0.00012 -0.00016 -0.00007 -0.00023 2.52348 R2 2.04114 0.00001 -0.00005 0.00009 0.00003 2.04117 R3 2.04391 -0.00006 -0.00013 -0.00008 -0.00021 2.04370 R4 5.35886 0.00001 0.04862 0.00173 0.05034 5.40920 R5 2.52372 -0.00011 -0.00015 -0.00008 -0.00023 2.52349 R6 2.04114 0.00001 -0.00005 0.00009 0.00004 2.04117 R7 2.04388 -0.00006 -0.00014 -0.00008 -0.00023 2.04365 R8 5.35737 0.00001 0.04853 0.00149 0.05001 5.40738 R9 2.77510 -0.00007 0.00042 -0.00072 -0.00031 2.77480 R10 2.06804 0.00003 -0.00022 0.00031 0.00010 2.06814 R11 2.06805 0.00003 -0.00021 0.00031 0.00010 2.06815 R12 5.33473 -0.00005 0.01785 -0.00419 0.01367 5.34840 R13 5.36732 -0.00005 0.02071 -0.00295 0.01777 5.38509 R14 2.04834 -0.00043 -0.00122 -0.00043 -0.00165 2.04669 R15 2.04258 0.00003 -0.00028 0.00038 0.00010 2.04268 R16 2.50843 0.00001 -0.00009 0.00017 0.00009 2.50852 R17 2.04260 0.00002 -0.00027 0.00037 0.00010 2.04270 R18 2.04837 -0.00044 -0.00124 -0.00043 -0.00166 2.04671 A1 2.14832 0.00003 -0.00005 -0.00011 -0.00019 2.14812 A2 2.15920 0.00001 0.00019 0.00016 0.00038 2.15959 A3 1.65999 0.00009 0.01410 0.00223 0.01626 1.67624 A4 1.97566 -0.00004 -0.00014 -0.00005 -0.00019 1.97548 A5 1.67483 -0.00001 0.00107 -0.00088 0.00022 1.67505 A6 2.14830 0.00004 -0.00006 -0.00010 -0.00018 2.14812 A7 2.15919 0.00001 0.00020 0.00016 0.00039 2.15958 A8 1.65356 0.00008 0.01336 0.00197 0.01526 1.66883 A9 1.97569 -0.00005 -0.00014 -0.00006 -0.00021 1.97548 A10 1.66596 -0.00002 0.00035 -0.00111 -0.00073 1.66524 A11 2.18512 0.00002 0.00083 0.00013 0.00092 2.18604 A12 2.10213 0.00000 -0.00045 0.00013 -0.00031 2.10182 A13 1.99593 -0.00002 -0.00038 -0.00026 -0.00061 1.99531 A14 2.18518 0.00002 0.00082 0.00013 0.00091 2.18608 A15 2.10211 0.00000 -0.00044 0.00013 -0.00029 2.10182 A16 1.99590 -0.00002 -0.00038 -0.00026 -0.00062 1.99528 A17 1.97652 -0.00005 -0.00046 -0.00041 -0.00086 1.97567 A18 2.14836 0.00006 0.00060 0.00082 0.00138 2.14974 A19 2.15830 -0.00001 -0.00014 -0.00040 -0.00052 2.15778 A20 2.09081 0.00005 0.00381 0.00067 0.00444 2.09526 A21 1.71729 0.00007 0.00653 0.00074 0.00726 1.72455 A22 2.15827 -0.00001 -0.00011 -0.00041 -0.00050 2.15777 A23 2.14847 0.00005 0.00057 0.00080 0.00134 2.14981 A24 1.97644 -0.00004 -0.00047 -0.00038 -0.00083 1.97561 A25 2.09512 0.00007 0.00452 0.00090 0.00539 2.10051 A26 1.72303 0.00009 0.00727 0.00101 0.00825 1.73129 D1 3.13532 0.00004 -0.00070 0.00107 0.00039 3.13571 D2 -0.00303 -0.00001 -0.00107 0.00084 -0.00023 -0.00326 D3 -0.00831 0.00012 0.00323 -0.00049 0.00274 -0.00557 D4 3.13652 0.00007 0.00286 -0.00072 0.00212 3.13864 D5 -1.39332 0.00009 0.01015 0.00150 0.01171 -1.38162 D6 1.75151 0.00004 0.00977 0.00127 0.01108 1.76260 D7 1.89345 -0.00011 -0.00529 -0.00178 -0.00715 1.88630 D8 -2.22402 -0.00006 -0.00258 -0.00164 -0.00418 -2.22820 D9 -3.13403 -0.00005 0.00054 -0.00096 -0.00045 -3.13448 D10 0.00321 -0.00001 0.00116 -0.00102 0.00013 0.00334 D11 0.00859 -0.00012 -0.00320 0.00037 -0.00283 0.00576 D12 -3.13735 -0.00007 -0.00257 0.00030 -0.00225 -3.13961 D13 1.40970 -0.00009 -0.00888 -0.00092 -0.00987 1.39983 D14 -1.73625 -0.00004 -0.00826 -0.00099 -0.00929 -1.74553 D15 -1.88970 0.00011 0.00539 0.00187 0.00733 -1.88237 D16 2.23045 0.00006 0.00315 0.00182 0.00495 2.23540 D17 -0.01715 -0.00001 -0.00145 -0.00064 -0.00209 -0.01924 D18 3.12138 0.00003 -0.00109 -0.00043 -0.00150 3.11987 D19 3.12856 -0.00005 -0.00204 -0.00058 -0.00264 3.12592 D20 -0.01610 -0.00001 -0.00169 -0.00037 -0.00205 -0.01815 D21 1.83153 -0.00001 0.00311 0.00125 0.00435 1.83587 D22 1.73373 -0.00005 0.00242 0.00063 0.00309 1.73682 D23 -1.31212 0.00006 0.00448 0.00181 0.00628 -1.30584 D24 -1.40991 0.00003 0.00378 0.00119 0.00502 -1.40489 D25 -3.13955 -0.00008 -0.00186 -0.00012 -0.00200 -3.14155 D26 -0.00103 0.00002 0.00055 -0.00008 0.00047 -0.00055 D27 -0.00022 0.00000 -0.00036 0.00050 0.00014 -0.00008 D28 3.13830 0.00010 0.00206 0.00053 0.00261 3.14091 D29 1.31514 -0.00007 -0.00469 -0.00153 -0.00622 1.30892 D30 1.41437 -0.00003 -0.00386 -0.00086 -0.00476 1.40961 D31 -1.82924 0.00002 -0.00250 -0.00149 -0.00398 -1.83321 D32 -1.73000 0.00005 -0.00167 -0.00082 -0.00252 -1.73252 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.053773 0.001800 NO RMS Displacement 0.017352 0.001200 NO Predicted change in Energy=-5.539428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895787 -1.502495 0.616178 2 6 0 -0.894227 1.507421 0.617947 3 6 0 -1.608555 0.737489 -0.206768 4 6 0 -1.617010 -0.730835 -0.200881 5 1 0 -0.933247 -2.581749 0.593457 6 1 0 -0.919546 2.586816 0.586737 7 1 0 -2.257853 1.188975 -0.963283 8 1 0 -2.285101 -1.180710 -0.941839 9 1 0 -0.217996 -1.115627 1.364863 10 1 0 -0.235360 1.118887 1.382457 11 6 0 2.374255 -0.669246 -0.424892 12 1 0 1.561835 -1.259206 -0.831022 13 1 0 3.179247 -1.270525 -0.026286 14 6 0 2.376043 0.658196 -0.419880 15 1 0 3.182628 1.254269 -0.016680 16 1 0 1.565474 1.253464 -0.821968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009917 0.000000 3 C 2.490543 1.335371 0.000000 4 C 1.335368 2.490519 1.468360 0.000000 5 H 1.080143 4.089430 3.480480 2.127061 0.000000 6 H 4.089486 1.080143 2.127063 3.480461 5.168588 7 H 3.404986 2.112149 1.094414 2.162777 4.289100 8 H 2.112145 3.404925 2.162760 1.094418 2.479426 9 H 1.081479 2.809903 2.799592 2.134680 1.804485 10 H 2.809802 1.081452 2.134658 2.799533 3.847632 11 C 3.531474 4.063049 4.229569 3.998022 3.954020 12 H 2.862426 3.973157 3.798402 3.283491 3.162861 13 H 4.131885 4.972445 5.194973 4.829683 4.360733 14 C 4.055474 3.534534 3.991081 4.233420 4.740832 15 H 4.963237 4.133712 4.822719 5.197220 5.659304 16 H 3.965020 2.861464 3.274013 3.801500 4.791231 6 7 8 9 10 6 H 0.000000 7 H 2.479433 0.000000 8 H 4.289002 2.369939 0.000000 9 H 3.847823 3.859076 3.098069 0.000000 10 H 1.804466 3.098045 3.859007 2.234650 0.000000 11 C 4.740724 5.019888 4.715764 3.181548 3.643353 12 H 4.791574 4.538844 3.849332 2.830252 3.712778 13 H 5.661712 6.040626 5.541246 3.674310 4.399249 14 C 3.948894 4.695744 5.037884 3.613972 3.206257 15 H 4.355183 5.522604 6.056492 4.369131 3.695748 16 H 3.152396 3.826481 4.557028 3.684507 2.849668 11 12 13 14 15 11 C 0.000000 12 H 1.083061 0.000000 13 H 1.080942 1.806585 0.000000 14 C 1.327452 2.123300 2.126033 0.000000 15 H 2.126032 3.099625 2.524815 1.080950 0.000000 16 H 2.123349 2.512690 3.099661 1.083071 1.806565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976890 -1.504766 0.506351 2 6 0 -0.983545 1.505144 0.506583 3 6 0 -1.599657 0.733062 -0.392033 4 6 0 -1.604809 -0.735277 -0.386293 5 1 0 -1.008718 -2.584123 0.480214 6 1 0 -1.008108 2.584459 0.472141 7 1 0 -2.161980 1.182588 -1.216328 8 1 0 -2.185138 -1.187156 -1.196710 9 1 0 -0.387612 -1.115865 1.325561 10 1 0 -0.412771 1.118598 1.339852 11 6 0 2.386429 -0.662943 -0.165011 12 1 0 1.625796 -1.255208 -0.658651 13 1 0 3.143687 -1.261935 0.320998 14 6 0 2.384116 0.664500 -0.160581 15 1 0 3.139259 1.262861 0.329495 16 1 0 1.621720 1.257465 -0.650668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1595332 1.8262648 1.3985326 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9449176340 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000275 -0.000055 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713080609684E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046595 0.000040462 -0.000083565 2 6 0.000012656 -0.000038831 -0.000054844 3 6 -0.000010251 -0.000010217 0.000055421 4 6 -0.000025677 0.000007012 0.000069584 5 1 0.000055326 -0.000019911 -0.000033195 6 1 0.000072873 0.000019175 -0.000044418 7 1 -0.000035028 0.000030782 -0.000022802 8 1 -0.000045387 -0.000030172 -0.000012139 9 1 0.000006896 -0.000016275 -0.000043497 10 1 -0.000002532 0.000020565 -0.000037320 11 6 -0.000095865 0.000091943 -0.000129347 12 1 0.000010238 -0.000019754 0.000205773 13 1 0.000042796 -0.000027722 0.000030943 14 6 -0.000067135 -0.000081021 -0.000168062 15 1 0.000043910 0.000025164 0.000027520 16 1 -0.000009415 0.000008801 0.000239949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239949 RMS 0.000068844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082041 RMS 0.000036321 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.92D-06 DEPred=-5.54D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 7.4275D-01 2.5174D-01 Trust test= 1.43D+00 RLast= 8.39D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00109 0.00807 0.01336 0.01479 0.01510 Eigenvalues --- 0.01762 0.02126 0.02178 0.02236 0.02556 Eigenvalues --- 0.03008 0.03248 0.03780 0.05292 0.05892 Eigenvalues --- 0.08145 0.10277 0.12115 0.13111 0.14934 Eigenvalues --- 0.15086 0.16000 0.16000 0.16014 0.16024 Eigenvalues --- 0.16149 0.18896 0.21101 0.34069 0.34295 Eigenvalues --- 0.34335 0.34932 0.35298 0.35363 0.35632 Eigenvalues --- 0.35867 0.35968 0.35973 0.36654 0.56530 Eigenvalues --- 0.57309 0.59596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.33892305D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50894 -0.62059 -0.01244 0.69913 -0.57504 Iteration 1 RMS(Cart)= 0.00655227 RMS(Int)= 0.00001014 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52348 0.00001 -0.00009 0.00008 -0.00001 2.52347 R2 2.04117 0.00002 0.00003 0.00005 0.00008 2.04125 R3 2.04370 -0.00001 -0.00009 -0.00002 -0.00011 2.04359 R4 5.40920 -0.00001 0.01527 -0.00056 0.01471 5.42392 R5 2.52349 0.00001 -0.00009 0.00009 0.00000 2.52348 R6 2.04117 0.00002 0.00003 0.00005 0.00008 2.04126 R7 2.04365 -0.00001 -0.00010 -0.00001 -0.00011 2.04354 R8 5.40738 -0.00002 0.01512 -0.00062 0.01451 5.42189 R9 2.77480 0.00003 -0.00025 0.00033 0.00009 2.77489 R10 2.06814 0.00005 0.00010 0.00012 0.00022 2.06836 R11 2.06815 0.00005 0.00010 0.00012 0.00022 2.06837 R12 5.34840 -0.00008 0.00316 -0.00456 -0.00140 5.34700 R13 5.38509 -0.00007 0.00470 -0.00352 0.00118 5.38627 R14 2.04669 -0.00007 -0.00071 0.00006 -0.00064 2.04605 R15 2.04268 0.00006 0.00011 0.00014 0.00025 2.04294 R16 2.50852 -0.00006 0.00007 -0.00019 -0.00012 2.50840 R17 2.04270 0.00006 0.00011 0.00013 0.00025 2.04294 R18 2.04671 -0.00007 -0.00071 0.00007 -0.00064 2.04607 A1 2.14812 0.00001 -0.00010 0.00007 -0.00003 2.14810 A2 2.15959 0.00001 0.00019 -0.00005 0.00014 2.15972 A3 1.67624 0.00007 0.00541 0.00194 0.00734 1.68358 A4 1.97548 -0.00002 -0.00009 -0.00002 -0.00011 1.97537 A5 1.67505 -0.00004 -0.00012 -0.00051 -0.00062 1.67443 A6 2.14812 0.00001 -0.00009 0.00005 -0.00003 2.14809 A7 2.15958 0.00001 0.00019 -0.00003 0.00015 2.15974 A8 1.66883 0.00006 0.00504 0.00165 0.00669 1.67551 A9 1.97548 -0.00002 -0.00010 -0.00002 -0.00012 1.97536 A10 1.66524 -0.00005 -0.00046 -0.00078 -0.00124 1.66400 A11 2.18604 -0.00002 0.00039 -0.00004 0.00035 2.18639 A12 2.10182 0.00000 -0.00010 -0.00014 -0.00024 2.10159 A13 1.99531 0.00002 -0.00029 0.00018 -0.00011 1.99521 A14 2.18608 -0.00002 0.00039 -0.00005 0.00033 2.18642 A15 2.10182 0.00000 -0.00009 -0.00014 -0.00023 2.10159 A16 1.99528 0.00002 -0.00030 0.00019 -0.00010 1.99518 A17 1.97567 -0.00001 -0.00039 -0.00009 -0.00048 1.97519 A18 2.14974 0.00002 0.00065 0.00035 0.00099 2.15073 A19 2.15778 -0.00002 -0.00026 -0.00026 -0.00051 2.15727 A20 2.09526 0.00003 0.00147 0.00062 0.00208 2.09734 A21 1.72455 0.00003 0.00235 0.00051 0.00287 1.72742 A22 2.15777 -0.00002 -0.00025 -0.00027 -0.00051 2.15726 A23 2.14981 0.00002 0.00063 0.00035 0.00097 2.15078 A24 1.97561 0.00000 -0.00038 -0.00008 -0.00046 1.97515 A25 2.10051 0.00005 0.00182 0.00086 0.00267 2.10317 A26 1.73129 0.00005 0.00272 0.00078 0.00350 1.73478 D1 3.13571 0.00005 0.00041 0.00073 0.00115 3.13686 D2 -0.00326 0.00002 0.00010 0.00047 0.00056 -0.00270 D3 -0.00557 0.00006 0.00096 0.00033 0.00130 -0.00427 D4 3.13864 0.00002 0.00064 0.00007 0.00071 3.13935 D5 -1.38162 0.00005 0.00396 0.00146 0.00542 -1.37619 D6 1.76260 0.00002 0.00364 0.00119 0.00484 1.76743 D7 1.88630 -0.00003 -0.00275 -0.00095 -0.00370 1.88259 D8 -2.22820 -0.00001 -0.00178 -0.00060 -0.00238 -2.23058 D9 -3.13448 -0.00007 -0.00042 -0.00082 -0.00124 -3.13572 D10 0.00334 -0.00003 -0.00017 -0.00054 -0.00071 0.00263 D11 0.00576 -0.00006 -0.00102 -0.00033 -0.00136 0.00440 D12 -3.13961 -0.00002 -0.00077 -0.00006 -0.00083 -3.14043 D13 1.39983 -0.00005 -0.00327 -0.00100 -0.00428 1.39555 D14 -1.74553 -0.00001 -0.00302 -0.00073 -0.00375 -1.74928 D15 -1.88237 0.00003 0.00278 0.00098 0.00376 -1.87861 D16 2.23540 0.00002 0.00203 0.00077 0.00281 2.23821 D17 -0.01924 -0.00001 -0.00077 -0.00055 -0.00132 -0.02056 D18 3.11987 0.00002 -0.00047 -0.00030 -0.00076 3.11911 D19 3.12592 -0.00004 -0.00101 -0.00081 -0.00182 3.12410 D20 -0.01815 -0.00001 -0.00071 -0.00056 -0.00127 -0.01942 D21 1.83587 0.00002 0.00203 0.00111 0.00313 1.83901 D22 1.73682 0.00001 0.00146 0.00086 0.00232 1.73914 D23 -1.30584 0.00004 0.00227 0.00102 0.00329 -1.30255 D24 -1.40489 0.00003 0.00169 0.00077 0.00247 -1.40241 D25 -3.14155 -0.00002 -0.00011 0.00002 -0.00009 3.14155 D26 -0.00055 0.00001 0.00017 0.00009 0.00026 -0.00029 D27 -0.00008 0.00000 0.00015 -0.00007 0.00008 0.00000 D28 3.14091 0.00004 0.00043 0.00000 0.00043 3.14134 D29 1.30892 -0.00004 -0.00223 -0.00094 -0.00317 1.30575 D30 1.40961 -0.00003 -0.00159 -0.00065 -0.00224 1.40737 D31 -1.83321 -0.00001 -0.00198 -0.00088 -0.00285 -1.83607 D32 -1.73252 0.00000 -0.00134 -0.00059 -0.00193 -1.73445 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022207 0.001800 NO RMS Displacement 0.006556 0.001200 NO Predicted change in Energy=-1.337517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898606 -1.502837 0.613817 2 6 0 -0.897457 1.507875 0.615862 3 6 0 -1.615718 0.737538 -0.205047 4 6 0 -1.624459 -0.730830 -0.198794 5 1 0 -0.935935 -2.582126 0.590564 6 1 0 -0.922118 2.587294 0.583485 7 1 0 -2.268259 1.188932 -0.958989 8 1 0 -2.296852 -1.180662 -0.936045 9 1 0 -0.216952 -1.116444 1.359148 10 1 0 -0.235847 1.119898 1.378200 11 6 0 2.381890 -0.669287 -0.424168 12 1 0 1.570206 -1.259961 -0.829823 13 1 0 3.187344 -1.270180 -0.025550 14 6 0 2.383554 0.658091 -0.418903 15 1 0 3.190518 1.253771 -0.015533 16 1 0 1.573494 1.254051 -0.820083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010713 0.000000 3 C 2.490796 1.335368 0.000000 4 C 1.335363 2.490782 1.468407 0.000000 5 H 1.080185 4.090261 3.480700 2.127076 0.000000 6 H 4.090311 1.080186 2.127078 3.480688 5.169444 7 H 3.405186 2.112103 1.094530 2.162836 4.289182 8 H 2.112099 3.405136 2.162820 1.094532 2.479261 9 H 1.081421 2.811159 2.800089 2.134704 1.804407 10 H 2.811098 1.081394 2.134692 2.800062 3.849088 11 C 3.540321 4.071341 4.243588 4.013155 3.961894 12 H 2.870213 3.979986 3.811884 3.299100 3.169600 13 H 4.142211 4.981426 5.208892 4.845035 4.370610 14 C 4.063089 3.543714 4.005773 4.247554 4.747319 15 H 4.971509 4.144245 4.837593 5.211163 5.666487 16 H 3.970866 2.869140 3.288788 3.814794 4.796188 6 7 8 9 10 6 H 0.000000 7 H 2.479261 0.000000 8 H 4.289097 2.369877 0.000000 9 H 3.849232 3.859583 3.098068 0.000000 10 H 1.804381 3.098050 3.859540 2.236503 0.000000 11 C 4.747331 5.036160 4.734359 3.183417 3.647227 12 H 4.796925 4.554951 3.869330 2.829510 3.714960 13 H 5.669102 6.056579 5.559984 3.678349 4.404683 14 C 3.956523 4.713051 5.055160 3.615670 3.210001 15 H 4.364731 5.540087 6.073305 4.372472 3.701404 16 H 3.158420 3.844815 4.573932 3.684290 2.850291 11 12 13 14 15 11 C 0.000000 12 H 1.082720 0.000000 13 H 1.081075 1.806127 0.000000 14 C 1.327390 2.123514 2.125803 0.000000 15 H 2.125797 3.099569 2.523973 1.081080 0.000000 16 H 2.123555 2.514033 3.099603 1.082733 1.806120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978344 -1.505165 0.504422 2 6 0 -0.985666 1.505540 0.504737 3 6 0 -1.606695 0.732952 -0.390047 4 6 0 -1.612056 -0.735432 -0.383899 5 1 0 -1.009921 -2.584561 0.477848 6 1 0 -1.009551 2.584876 0.469172 7 1 0 -2.173152 1.182295 -1.211761 8 1 0 -2.197621 -1.187362 -1.190667 9 1 0 -0.384294 -1.116645 1.320283 10 1 0 -0.411298 1.119642 1.335759 11 6 0 2.394476 -0.662793 -0.165180 12 1 0 1.634214 -1.255851 -0.657690 13 1 0 3.152585 -1.261317 0.320376 14 6 0 2.391916 0.664586 -0.160578 15 1 0 3.147726 1.262636 0.329136 16 1 0 1.629526 1.258163 -0.649186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1632205 1.8153359 1.3914101 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8606754643 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000221 -0.000039 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713055483343E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032721 0.000048732 -0.000081822 2 6 0.000000675 -0.000048361 -0.000057358 3 6 -0.000022807 -0.000018580 0.000018417 4 6 -0.000045943 0.000018007 0.000035690 5 1 0.000039233 -0.000001132 -0.000025858 6 1 0.000052983 0.000000614 -0.000034529 7 1 -0.000002786 0.000001785 0.000002648 8 1 -0.000014250 -0.000001597 0.000013438 9 1 0.000037314 0.000003586 -0.000045421 10 1 0.000025655 -0.000000306 -0.000039260 11 6 0.000047424 0.000033726 -0.000035184 12 1 -0.000128857 -0.000047239 0.000133460 13 1 0.000027410 -0.000015898 0.000009432 14 6 0.000066379 -0.000026775 -0.000062014 15 1 0.000027047 0.000015145 0.000010205 16 1 -0.000142198 0.000038293 0.000158156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158156 RMS 0.000052453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089523 RMS 0.000030680 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.51D-06 DEPred=-1.34D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 7.4275D-01 8.3175D-02 Trust test= 1.88D+00 RLast= 2.77D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00760 0.00811 0.01339 0.01487 Eigenvalues --- 0.01552 0.02122 0.02177 0.02234 0.02548 Eigenvalues --- 0.02750 0.03016 0.03674 0.05383 0.05859 Eigenvalues --- 0.07764 0.10287 0.12121 0.13438 0.14941 Eigenvalues --- 0.15021 0.16000 0.16000 0.16008 0.16032 Eigenvalues --- 0.16148 0.18895 0.21115 0.34295 0.34343 Eigenvalues --- 0.34505 0.35295 0.35365 0.35379 0.35867 Eigenvalues --- 0.35887 0.35973 0.36045 0.39243 0.56543 Eigenvalues --- 0.57462 0.59678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.92074476D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.77760 -1.76062 -0.20365 0.21298 -0.02631 Iteration 1 RMS(Cart)= 0.01131857 RMS(Int)= 0.00003740 Iteration 2 RMS(Cart)= 0.00004344 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52347 -0.00001 0.00000 -0.00014 -0.00015 2.52332 R2 2.04125 0.00000 0.00015 -0.00004 0.00010 2.04136 R3 2.04359 0.00001 -0.00018 0.00002 -0.00016 2.04343 R4 5.42392 -0.00002 0.01941 -0.00187 0.01754 5.44146 R5 2.52348 -0.00002 0.00000 -0.00015 -0.00015 2.52333 R6 2.04126 0.00000 0.00015 -0.00004 0.00011 2.04136 R7 2.04354 0.00001 -0.00018 0.00001 -0.00017 2.04337 R8 5.42189 -0.00003 0.01906 -0.00208 0.01697 5.43886 R9 2.77489 -0.00005 0.00010 -0.00037 -0.00027 2.77462 R10 2.06836 0.00000 0.00042 -0.00015 0.00027 2.06863 R11 2.06837 0.00000 0.00041 -0.00014 0.00027 2.06863 R12 5.34700 -0.00009 -0.00495 -0.00830 -0.01325 5.33375 R13 5.38627 -0.00008 -0.00077 -0.00629 -0.00705 5.37922 R14 2.04605 0.00006 -0.00096 0.00009 -0.00086 2.04518 R15 2.04294 0.00003 0.00048 0.00005 0.00054 2.04347 R16 2.50840 0.00001 -0.00020 0.00013 -0.00008 2.50832 R17 2.04294 0.00003 0.00047 0.00006 0.00052 2.04347 R18 2.04607 0.00006 -0.00095 0.00009 -0.00086 2.04521 A1 2.14810 -0.00001 -0.00004 0.00004 0.00000 2.14809 A2 2.15972 0.00001 0.00021 -0.00005 0.00016 2.15989 A3 1.68358 0.00007 0.01110 0.00337 0.01445 1.69803 A4 1.97537 0.00000 -0.00017 0.00001 -0.00016 1.97520 A5 1.67443 -0.00004 -0.00125 -0.00043 -0.00168 1.67275 A6 2.14809 0.00000 -0.00005 0.00004 0.00000 2.14809 A7 2.15974 0.00001 0.00023 -0.00005 0.00018 2.15992 A8 1.67551 0.00007 0.01004 0.00287 0.01289 1.68840 A9 1.97536 0.00000 -0.00019 0.00001 -0.00018 1.97518 A10 1.66400 -0.00005 -0.00225 -0.00088 -0.00313 1.66087 A11 2.18639 -0.00002 0.00047 -0.00024 0.00021 2.18660 A12 2.10159 0.00001 -0.00035 0.00016 -0.00018 2.10141 A13 1.99521 0.00001 -0.00012 0.00008 -0.00003 1.99518 A14 2.18642 -0.00002 0.00045 -0.00025 0.00019 2.18660 A15 2.10159 0.00001 -0.00034 0.00017 -0.00016 2.10142 A16 1.99518 0.00001 -0.00011 0.00008 -0.00002 1.99516 A17 1.97519 0.00001 -0.00079 -0.00011 -0.00088 1.97431 A18 2.15073 -0.00002 0.00169 0.00010 0.00177 2.15250 A19 2.15727 0.00001 -0.00090 0.00000 -0.00089 2.15638 A20 2.09734 0.00003 0.00318 0.00109 0.00425 2.10159 A21 1.72742 0.00002 0.00420 0.00079 0.00501 1.73242 A22 2.15726 0.00001 -0.00091 0.00000 -0.00089 2.15636 A23 2.15078 -0.00002 0.00166 0.00010 0.00173 2.15251 A24 1.97515 0.00001 -0.00075 -0.00011 -0.00084 1.97431 A25 2.10317 0.00005 0.00412 0.00153 0.00562 2.10880 A26 1.73478 0.00004 0.00521 0.00128 0.00650 1.74128 D1 3.13686 0.00003 0.00210 0.00072 0.00283 3.13969 D2 -0.00270 0.00001 0.00115 0.00037 0.00152 -0.00118 D3 -0.00427 0.00004 0.00185 0.00083 0.00269 -0.00159 D4 3.13935 0.00001 0.00090 0.00048 0.00138 3.14073 D5 -1.37619 0.00003 0.00821 0.00253 0.01075 -1.36544 D6 1.76743 0.00001 0.00725 0.00218 0.00944 1.77687 D7 1.88259 0.00001 -0.00584 -0.00086 -0.00674 1.87586 D8 -2.23058 0.00001 -0.00387 -0.00023 -0.00410 -2.23468 D9 -3.13572 -0.00004 -0.00225 -0.00067 -0.00293 -3.13865 D10 0.00263 -0.00002 -0.00142 -0.00041 -0.00183 0.00081 D11 0.00440 -0.00004 -0.00196 -0.00086 -0.00282 0.00158 D12 -3.14043 -0.00002 -0.00113 -0.00060 -0.00172 3.14103 D13 1.39555 -0.00002 -0.00636 -0.00157 -0.00793 1.38762 D14 -1.74928 -0.00001 -0.00552 -0.00130 -0.00683 -1.75611 D15 -1.87861 -0.00001 0.00594 0.00105 0.00700 -1.87161 D16 2.23821 -0.00001 0.00454 0.00065 0.00521 2.24342 D17 -0.02056 -0.00001 -0.00214 -0.00113 -0.00326 -0.02382 D18 3.11911 0.00001 -0.00123 -0.00079 -0.00202 3.11709 D19 3.12410 -0.00003 -0.00293 -0.00137 -0.00430 3.11980 D20 -0.01942 -0.00001 -0.00202 -0.00104 -0.00307 -0.02248 D21 1.83901 0.00002 0.00459 0.00201 0.00658 1.84559 D22 1.73914 0.00002 0.00325 0.00185 0.00512 1.74426 D23 -1.30255 0.00004 0.00526 0.00160 0.00685 -1.29570 D24 -1.40241 0.00005 0.00392 0.00144 0.00538 -1.39703 D25 3.14155 -0.00002 -0.00056 0.00041 -0.00015 3.14140 D26 -0.00029 0.00001 0.00039 -0.00005 0.00034 0.00005 D27 0.00000 0.00000 0.00018 -0.00003 0.00015 0.00015 D28 3.14134 0.00003 0.00113 -0.00050 0.00063 -3.14121 D29 1.30575 -0.00004 -0.00502 -0.00123 -0.00624 1.29951 D30 1.40737 -0.00004 -0.00350 -0.00096 -0.00447 1.40290 D31 -1.83607 -0.00001 -0.00416 -0.00165 -0.00580 -1.84186 D32 -1.73445 -0.00002 -0.00264 -0.00138 -0.00403 -1.73848 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.040848 0.001800 NO RMS Displacement 0.011316 0.001200 NO Predicted change in Energy=-2.701016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902026 -1.502797 0.608605 2 6 0 -0.901901 1.508143 0.611240 3 6 0 -1.628001 0.737518 -0.202339 4 6 0 -1.637453 -0.730698 -0.195133 5 1 0 -0.938488 -2.582154 0.584551 6 1 0 -0.924463 2.587591 0.576519 7 1 0 -2.286591 1.188834 -0.951262 8 1 0 -2.318468 -1.180630 -0.924578 9 1 0 -0.212605 -1.116712 1.346798 10 1 0 -0.235302 1.120708 1.369371 11 6 0 2.393645 -0.669450 -0.421919 12 1 0 1.582849 -1.261451 -0.826193 13 1 0 3.200367 -1.269727 -0.024172 14 6 0 2.394965 0.657884 -0.415871 15 1 0 3.202945 1.252885 -0.012788 16 1 0 1.585329 1.255180 -0.814690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010941 0.000000 3 C 2.490719 1.335288 0.000000 4 C 1.335285 2.490719 1.468264 0.000000 5 H 1.080240 4.090547 3.480638 2.127052 0.000000 6 H 4.090575 1.080242 2.127053 3.480638 5.169770 7 H 3.405156 2.112045 1.094674 2.162802 4.289109 8 H 2.112049 3.405128 2.162790 1.094673 2.479130 9 H 1.081338 2.811768 2.800239 2.134655 1.804286 10 H 2.811773 1.081306 2.134647 2.800250 3.849883 11 C 3.552168 4.082885 4.266311 4.037937 3.971716 12 H 2.879496 3.988840 3.833357 3.324196 3.176727 13 H 4.157446 4.994889 5.232009 4.870758 4.384419 14 C 4.072867 3.556293 4.029416 4.270513 4.755060 15 H 4.983042 4.159847 4.862055 5.234244 5.675897 16 H 3.977329 2.878121 3.311863 3.835868 4.801318 6 7 8 9 10 6 H 0.000000 7 H 2.479118 0.000000 8 H 4.289059 2.369828 0.000000 9 H 3.849926 3.859798 3.098047 0.000000 10 H 1.804246 3.098026 3.859784 2.237649 0.000000 11 C 4.755526 5.063400 4.766338 3.181342 3.650307 12 H 4.803055 4.581714 3.903394 2.822497 3.714950 13 H 5.679256 6.083644 5.592514 3.681216 4.411344 14 C 3.965754 4.741889 5.084817 3.613255 3.212413 15 H 4.377695 5.569545 6.102406 4.373722 3.708015 16 H 3.163832 3.874895 4.602703 3.678378 2.846559 11 12 13 14 15 11 C 0.000000 12 H 1.082263 0.000000 13 H 1.081359 1.805456 0.000000 14 C 1.327348 2.124087 2.125508 0.000000 15 H 2.125495 3.099714 2.522639 1.081357 0.000000 16 H 2.124110 2.516658 3.099745 1.082280 1.805473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978891 -1.505273 0.500688 2 6 0 -0.987901 1.505654 0.501117 3 6 0 -1.618928 0.732522 -0.386051 4 6 0 -1.624793 -0.735712 -0.378841 5 1 0 -1.009348 -2.584744 0.473601 6 1 0 -1.009724 2.585015 0.463358 7 1 0 -2.193468 1.181555 -1.202497 8 1 0 -2.221097 -1.187983 -1.177705 9 1 0 -0.374995 -1.116820 1.309209 10 1 0 -0.406587 1.120531 1.327541 11 6 0 2.406857 -0.662461 -0.165850 12 1 0 1.646590 -1.257057 -0.655484 13 1 0 3.167288 -1.260153 0.317727 14 6 0 2.403611 0.664873 -0.160665 15 1 0 3.161200 1.262460 0.327477 16 1 0 1.640409 1.259574 -0.645622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1729291 1.7987734 1.3805042 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7420039075 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000558 -0.000103 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713009331837E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073141 -0.000041901 -0.000035596 2 6 0.000045800 0.000044752 -0.000009864 3 6 -0.000097853 0.000052962 -0.000094607 4 6 -0.000128968 -0.000053709 -0.000067461 5 1 -0.000002908 0.000019032 0.000004611 6 1 0.000004858 -0.000018999 -0.000001021 7 1 0.000042190 -0.000024957 0.000025638 8 1 0.000026297 0.000024172 0.000039913 9 1 0.000092554 0.000029122 -0.000043602 10 1 0.000079884 -0.000027262 -0.000036539 11 6 0.000273471 -0.000007194 0.000116864 12 1 -0.000317180 -0.000048873 0.000027457 13 1 -0.000022666 0.000026013 -0.000037780 14 6 0.000280108 0.000007232 0.000101256 15 1 -0.000025906 -0.000023597 -0.000029911 16 1 -0.000322822 0.000043206 0.000040644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322822 RMS 0.000099784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246178 RMS 0.000053489 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.62D-06 DEPred=-2.70D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 7.4275D-01 1.3845D-01 Trust test= 1.71D+00 RLast= 4.61D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00276 0.00803 0.01341 0.01485 Eigenvalues --- 0.01551 0.02123 0.02177 0.02234 0.02544 Eigenvalues --- 0.02927 0.03038 0.03874 0.05515 0.05812 Eigenvalues --- 0.07511 0.10305 0.12141 0.13689 0.14950 Eigenvalues --- 0.15004 0.16000 0.16000 0.16009 0.16037 Eigenvalues --- 0.16152 0.18951 0.21140 0.34295 0.34361 Eigenvalues --- 0.34561 0.35324 0.35375 0.35867 0.35875 Eigenvalues --- 0.35973 0.36012 0.36503 0.44200 0.56559 Eigenvalues --- 0.57792 0.60282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.73637197D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.53720 -1.45456 -0.48579 0.35570 0.04745 Iteration 1 RMS(Cart)= 0.01383094 RMS(Int)= 0.00007411 Iteration 2 RMS(Cart)= 0.00010250 RMS(Int)= 0.00001889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52332 0.00007 -0.00013 0.00016 0.00003 2.52336 R2 2.04136 -0.00002 0.00015 -0.00006 0.00010 2.04145 R3 2.04343 0.00006 -0.00016 0.00011 -0.00004 2.04339 R4 5.44146 -0.00002 0.00534 -0.00235 0.00298 5.44444 R5 2.52333 0.00007 -0.00014 0.00017 0.00003 2.52336 R6 2.04136 -0.00002 0.00016 -0.00006 0.00010 2.04146 R7 2.04337 0.00006 -0.00017 0.00011 -0.00006 2.04331 R8 5.43886 -0.00003 0.00458 -0.00272 0.00186 5.44071 R9 2.77462 0.00002 -0.00030 0.00026 -0.00003 2.77459 R10 2.06863 -0.00005 0.00040 -0.00019 0.00022 2.06885 R11 2.06863 -0.00005 0.00040 -0.00019 0.00021 2.06884 R12 5.33375 -0.00010 -0.02688 -0.01303 -0.03991 5.29384 R13 5.37922 -0.00009 -0.01894 -0.00996 -0.02889 5.35033 R14 2.04518 0.00025 -0.00068 0.00015 -0.00053 2.04465 R15 2.04347 -0.00005 0.00081 -0.00019 0.00062 2.04409 R16 2.50832 0.00003 -0.00016 0.00002 -0.00016 2.50817 R17 2.04347 -0.00004 0.00079 -0.00019 0.00061 2.04408 R18 2.04521 0.00024 -0.00066 0.00015 -0.00052 2.04469 A1 2.14809 -0.00003 0.00008 0.00010 0.00019 2.14828 A2 2.15989 0.00001 0.00010 -0.00004 0.00007 2.15996 A3 1.69803 0.00005 0.01555 0.00468 0.02022 1.71825 A4 1.97520 0.00002 -0.00018 -0.00006 -0.00026 1.97494 A5 1.67275 -0.00001 -0.00276 0.00007 -0.00271 1.67004 A6 2.14809 -0.00002 0.00008 0.00009 0.00020 2.14829 A7 2.15992 0.00000 0.00013 -0.00003 0.00008 2.16000 A8 1.68840 0.00005 0.01353 0.00393 0.01745 1.70585 A9 1.97518 0.00002 -0.00020 -0.00005 -0.00027 1.97490 A10 1.66087 -0.00001 -0.00463 -0.00060 -0.00522 1.65565 A11 2.18660 -0.00003 -0.00005 -0.00014 -0.00022 2.18638 A12 2.10141 0.00002 -0.00016 0.00012 -0.00003 2.10138 A13 1.99518 0.00001 0.00021 0.00003 0.00025 1.99543 A14 2.18660 -0.00002 -0.00008 -0.00016 -0.00026 2.18634 A15 2.10142 0.00001 -0.00014 0.00012 -0.00001 2.10141 A16 1.99516 0.00001 0.00022 0.00004 0.00028 1.99543 A17 1.97431 0.00003 -0.00104 0.00007 -0.00094 1.97336 A18 2.15250 -0.00006 0.00223 -0.00029 0.00189 2.15439 A19 2.15638 0.00003 -0.00120 0.00022 -0.00095 2.15543 A20 2.10159 0.00005 0.00472 0.00161 0.00629 2.10787 A21 1.73242 0.00003 0.00468 0.00112 0.00581 1.73824 A22 2.15636 0.00003 -0.00121 0.00022 -0.00096 2.15540 A23 2.15251 -0.00006 0.00219 -0.00027 0.00186 2.15437 A24 1.97431 0.00003 -0.00098 0.00005 -0.00090 1.97341 A25 2.10880 0.00007 0.00646 0.00227 0.00871 2.11750 A26 1.74128 0.00005 0.00658 0.00187 0.00845 1.74973 D1 3.13969 0.00000 0.00431 0.00071 0.00502 -3.13848 D2 -0.00118 -0.00001 0.00252 0.00016 0.00267 0.00149 D3 -0.00159 0.00001 0.00304 0.00068 0.00372 0.00213 D4 3.14073 -0.00001 0.00124 0.00013 0.00137 -3.14108 D5 -1.36544 0.00002 0.01174 0.00407 0.01583 -1.34962 D6 1.77687 0.00001 0.00995 0.00351 0.01348 1.79035 D7 1.87586 0.00007 -0.00755 -0.00077 -0.00836 1.86750 D8 -2.23468 0.00005 -0.00472 0.00034 -0.00440 -2.23908 D9 -3.13865 0.00000 -0.00445 -0.00055 -0.00500 3.13954 D10 0.00081 0.00000 -0.00297 -0.00011 -0.00307 -0.00226 D11 0.00158 0.00000 -0.00322 -0.00067 -0.00388 -0.00231 D12 3.14103 0.00000 -0.00173 -0.00023 -0.00196 3.13907 D13 1.38762 -0.00001 -0.00813 -0.00253 -0.01067 1.37695 D14 -1.75611 -0.00001 -0.00664 -0.00209 -0.00874 -1.76485 D15 -1.87161 -0.00006 0.00788 0.00115 0.00905 -1.86256 D16 2.24342 -0.00004 0.00611 0.00044 0.00660 2.25002 D17 -0.02382 -0.00002 -0.00420 -0.00180 -0.00599 -0.02981 D18 3.11709 -0.00001 -0.00250 -0.00127 -0.00377 3.11332 D19 3.11980 -0.00002 -0.00561 -0.00221 -0.00781 3.11198 D20 -0.02248 -0.00001 -0.00391 -0.00169 -0.00559 -0.02807 D21 1.84559 0.00002 0.00831 0.00111 0.00940 1.85498 D22 1.74426 0.00004 0.00652 0.00105 0.00760 1.75186 D23 -1.29570 0.00002 0.00804 0.00162 0.00964 -1.28606 D24 -1.39703 0.00004 0.00625 0.00156 0.00784 -1.38919 D25 3.14140 0.00000 0.00048 -0.00060 -0.00012 3.14128 D26 0.00005 0.00000 0.00034 -0.00018 0.00017 0.00022 D27 0.00015 0.00000 0.00019 -0.00004 0.00015 0.00029 D28 -3.14121 0.00001 0.00005 0.00038 0.00044 -3.14077 D29 1.29951 -0.00001 -0.00713 -0.00095 -0.00807 1.29144 D30 1.40290 -0.00003 -0.00496 -0.00066 -0.00562 1.39727 D31 -1.84186 -0.00001 -0.00725 -0.00056 -0.00781 -1.84967 D32 -1.73848 -0.00003 -0.00508 -0.00027 -0.00536 -1.74384 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.052180 0.001800 NO RMS Displacement 0.013797 0.001200 NO Predicted change in Energy=-2.633970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902681 -1.502259 0.600130 2 6 0 -0.904426 1.508218 0.603723 3 6 0 -1.641826 0.737579 -0.199645 4 6 0 -1.652572 -0.730602 -0.190594 5 1 0 -0.937033 -2.581715 0.575201 6 1 0 -0.922759 2.587674 0.565327 7 1 0 -2.308250 1.188940 -0.941747 8 1 0 -2.346081 -1.181010 -0.908041 9 1 0 -0.201528 -1.115817 1.326964 10 1 0 -0.231104 1.120925 1.355916 11 6 0 2.403862 -0.669751 -0.417077 12 1 0 1.593289 -1.263225 -0.818876 13 1 0 3.212838 -1.269434 -0.022131 14 6 0 2.404501 0.657492 -0.409336 15 1 0 3.214182 1.251715 -0.007658 16 1 0 1.594391 1.256394 -0.804017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010479 0.000000 3 C 2.490552 1.335306 0.000000 4 C 1.335303 2.490578 1.468249 0.000000 5 H 1.080290 4.090162 3.480637 2.127218 0.000000 6 H 4.090129 1.080294 2.127225 3.480661 5.169417 7 H 3.405225 2.112141 1.094789 2.163050 4.289429 8 H 2.112151 3.405253 2.163050 1.094783 2.479394 9 H 1.081315 2.811174 2.800012 2.134690 1.804154 10 H 2.811284 1.081273 2.134680 2.800074 3.849336 11 C 3.558231 4.090275 4.288991 4.063208 3.975148 12 H 2.881073 3.992902 3.853911 3.348737 3.175593 13 H 4.168803 5.005887 5.256175 4.898055 4.393213 14 C 4.076886 3.563568 4.052547 4.293541 4.756850 15 H 4.990225 4.171631 4.886922 5.258169 5.680449 16 H 3.977080 2.879102 3.332796 3.855802 4.800149 6 7 8 9 10 6 H 0.000000 7 H 2.479378 0.000000 8 H 4.289480 2.370491 0.000000 9 H 3.849169 3.859693 3.098161 0.000000 10 H 1.804098 3.098131 3.859732 2.237124 0.000000 11 C 4.758397 5.092545 4.802540 3.166813 3.645966 12 H 4.803742 4.609796 3.941236 2.801379 3.707061 13 H 5.685557 6.113241 5.629763 3.674445 4.412887 14 C 3.968151 4.772413 5.118283 3.598714 3.205822 15 H 4.384903 5.601225 6.135582 4.365031 3.707619 16 H 3.159660 3.905653 4.634552 3.659752 2.831271 11 12 13 14 15 11 C 0.000000 12 H 1.081981 0.000000 13 H 1.081687 1.804933 0.000000 14 C 1.327266 2.124840 2.125179 0.000000 15 H 2.125153 3.100048 2.521192 1.081679 0.000000 16 H 2.124853 2.519664 3.100085 1.082005 1.804975 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975138 -1.505008 0.495437 2 6 0 -0.987277 1.505446 0.495944 3 6 0 -1.633067 0.731814 -0.380122 4 6 0 -1.639821 -0.736390 -0.370852 5 1 0 -1.003068 -2.584590 0.468050 6 1 0 -1.005044 2.584810 0.454792 7 1 0 -2.218825 1.180452 -1.188933 8 1 0 -2.252114 -1.189592 -1.157145 9 1 0 -0.356022 -1.115740 1.291933 10 1 0 -0.395941 1.120905 1.315456 11 6 0 2.417605 -0.661832 -0.167406 12 1 0 1.656019 -1.258310 -0.652054 13 1 0 3.182300 -1.258515 0.311402 14 6 0 2.413002 0.665410 -0.160911 15 1 0 3.173711 1.262633 0.323523 16 1 0 1.647154 1.261307 -0.639574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1885739 1.7847718 1.3706878 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6539603052 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000098 -0.001028 -0.000196 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712930196143E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098180 -0.000080197 -0.000095967 2 6 0.000073338 0.000082803 -0.000065688 3 6 -0.000092231 0.000107599 -0.000121466 4 6 -0.000130128 -0.000106955 -0.000089011 5 1 -0.000097070 0.000048743 0.000063746 6 1 -0.000095781 -0.000047618 0.000058476 7 1 0.000088776 -0.000064606 0.000055638 8 1 0.000065303 0.000063107 0.000075903 9 1 0.000123539 0.000048894 -0.000048415 10 1 0.000110688 -0.000047600 -0.000041096 11 6 0.000460369 -0.000138888 0.000249577 12 1 -0.000437727 0.000004298 -0.000058691 13 1 -0.000091431 0.000075143 -0.000091348 14 6 0.000462234 0.000132780 0.000233025 15 1 -0.000097370 -0.000068886 -0.000076695 16 1 -0.000440691 -0.000008614 -0.000047989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462234 RMS 0.000159574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353334 RMS 0.000081453 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.91D-06 DEPred=-2.63D-06 R= 3.00D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 7.4275D-01 2.1188D-01 Trust test= 3.00D+00 RLast= 7.06D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00119 0.00799 0.01343 0.01484 Eigenvalues --- 0.01546 0.02124 0.02176 0.02235 0.02543 Eigenvalues --- 0.02978 0.03100 0.04033 0.05715 0.05927 Eigenvalues --- 0.07618 0.10322 0.12174 0.13942 0.14952 Eigenvalues --- 0.15013 0.16000 0.16000 0.16015 0.16067 Eigenvalues --- 0.16158 0.19328 0.21167 0.34295 0.34376 Eigenvalues --- 0.34593 0.35342 0.35381 0.35867 0.35898 Eigenvalues --- 0.35973 0.36015 0.36745 0.48529 0.56572 Eigenvalues --- 0.57815 0.60687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.15497115D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.43888 -3.29782 -0.88417 2.08321 -0.34009 Iteration 1 RMS(Cart)= 0.02388429 RMS(Int)= 0.00025548 Iteration 2 RMS(Cart)= 0.00036351 RMS(Int)= 0.00006661 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52336 0.00001 0.00015 -0.00024 -0.00007 2.52328 R2 2.04145 -0.00005 0.00002 -0.00005 -0.00003 2.04142 R3 2.04339 0.00009 0.00014 -0.00001 0.00015 2.04354 R4 5.44444 -0.00002 -0.01633 -0.00332 -0.01968 5.42476 R5 2.52336 0.00001 0.00014 -0.00022 -0.00009 2.52327 R6 2.04146 -0.00005 0.00002 -0.00005 -0.00003 2.04143 R7 2.04331 0.00008 0.00010 0.00000 0.00009 2.04340 R8 5.44071 -0.00003 -0.01833 -0.00391 -0.02226 5.41845 R9 2.77459 -0.00001 -0.00009 0.00013 0.00004 2.77463 R10 2.06885 -0.00012 -0.00005 -0.00007 -0.00012 2.06873 R11 2.06884 -0.00012 -0.00006 -0.00007 -0.00013 2.06871 R12 5.29384 -0.00010 -0.07886 -0.01975 -0.09858 5.19526 R13 5.35033 -0.00009 -0.06042 -0.01504 -0.07542 5.27490 R14 2.04465 0.00035 0.00001 -0.00006 -0.00005 2.04460 R15 2.04409 -0.00014 0.00065 -0.00022 0.00042 2.04451 R16 2.50817 0.00010 -0.00008 -0.00006 -0.00014 2.50803 R17 2.04408 -0.00014 0.00064 -0.00022 0.00042 2.04450 R18 2.04469 0.00035 0.00002 -0.00005 -0.00004 2.04465 A1 2.14828 -0.00006 0.00044 0.00008 0.00046 2.14874 A2 2.15996 0.00001 -0.00008 -0.00008 -0.00009 2.15987 A3 1.71825 0.00003 0.02963 0.00656 0.03610 1.75435 A4 1.97494 0.00005 -0.00036 0.00001 -0.00037 1.97457 A5 1.67004 0.00007 -0.00401 0.00113 -0.00294 1.66710 A6 2.14829 -0.00005 0.00047 0.00000 0.00051 2.14879 A7 2.16000 0.00000 -0.00010 -0.00003 -0.00014 2.15986 A8 1.70585 0.00002 0.02501 0.00533 0.03027 1.73612 A9 1.97490 0.00005 -0.00037 0.00003 -0.00037 1.97453 A10 1.65565 0.00006 -0.00814 0.00006 -0.00810 1.64755 A11 2.18638 -0.00001 -0.00102 0.00009 -0.00106 2.18531 A12 2.10138 0.00002 0.00040 -0.00004 0.00042 2.10181 A13 1.99543 -0.00002 0.00062 -0.00005 0.00064 1.99606 A14 2.18634 0.00000 -0.00108 0.00005 -0.00114 2.18520 A15 2.10141 0.00002 0.00042 -0.00003 0.00044 2.10186 A16 1.99543 -0.00002 0.00066 -0.00003 0.00069 1.99612 A17 1.97336 0.00005 -0.00100 0.00011 -0.00081 1.97255 A18 2.15439 -0.00012 0.00184 -0.00026 0.00144 2.15583 A19 2.15543 0.00006 -0.00084 0.00014 -0.00062 2.15481 A20 2.10787 0.00008 0.00956 0.00220 0.01166 2.11954 A21 1.73824 0.00005 0.00734 0.00161 0.00901 1.74725 A22 2.15540 0.00007 -0.00085 0.00013 -0.00064 2.15476 A23 2.15437 -0.00012 0.00182 -0.00022 0.00144 2.15582 A24 1.97341 0.00005 -0.00097 0.00009 -0.00080 1.97261 A25 2.11750 0.00009 0.01358 0.00328 0.01679 2.13430 A26 1.74973 0.00006 0.01174 0.00278 0.01449 1.76422 D1 -3.13848 -0.00007 0.00794 -0.00010 0.00782 -3.13066 D2 0.00149 -0.00006 0.00414 -0.00009 0.00402 0.00551 D3 0.00213 -0.00003 0.00544 0.00030 0.00572 0.00785 D4 -3.14108 -0.00001 0.00164 0.00031 0.00192 -3.13916 D5 -1.34962 0.00001 0.02389 0.00591 0.02990 -1.31972 D6 1.79035 0.00003 0.02010 0.00592 0.02610 1.81645 D7 1.86750 0.00011 -0.01058 -0.00172 -0.01255 1.85495 D8 -2.23908 0.00008 -0.00448 0.00011 -0.00434 -2.24342 D9 3.13954 0.00007 -0.00765 0.00024 -0.00741 3.13213 D10 -0.00226 0.00005 -0.00463 0.00018 -0.00443 -0.00669 D11 -0.00231 0.00003 -0.00564 -0.00020 -0.00582 -0.00813 D12 3.13907 0.00001 -0.00262 -0.00026 -0.00284 3.13623 D13 1.37695 0.00000 -0.01510 -0.00351 -0.01866 1.35830 D14 -1.76485 -0.00002 -0.01207 -0.00356 -0.01568 -1.78053 D15 -1.86256 -0.00010 0.01199 0.00213 0.01428 -1.84829 D16 2.25002 -0.00007 0.00841 0.00107 0.00957 2.25958 D17 -0.02981 -0.00002 -0.01023 -0.00276 -0.01296 -0.04277 D18 3.11332 -0.00003 -0.00663 -0.00276 -0.00937 3.10395 D19 3.11198 0.00000 -0.01309 -0.00270 -0.01578 3.09620 D20 -0.02807 -0.00001 -0.00949 -0.00271 -0.01219 -0.04026 D21 1.85498 0.00001 0.01328 0.00332 0.01651 1.87150 D22 1.75186 0.00004 0.01114 0.00309 0.01435 1.76621 D23 -1.28606 -0.00001 0.01403 0.00229 0.01623 -1.26983 D24 -1.38919 0.00003 0.01190 0.00206 0.01407 -1.37512 D25 3.14128 0.00002 -0.00069 0.00101 0.00033 -3.14157 D26 0.00022 0.00000 -0.00017 0.00003 -0.00011 0.00010 D27 0.00029 0.00000 0.00014 -0.00013 0.00003 0.00032 D28 -3.14077 -0.00002 0.00067 -0.00111 -0.00042 -3.14119 D29 1.29144 0.00002 -0.01092 -0.00156 -0.01244 1.27900 D30 1.39727 -0.00002 -0.00758 -0.00098 -0.00859 1.38869 D31 -1.84967 0.00000 -0.01045 -0.00245 -0.01284 -1.86251 D32 -1.74384 -0.00003 -0.00710 -0.00187 -0.00899 -1.75283 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.087329 0.001800 NO RMS Displacement 0.023778 0.001200 NO Predicted change in Energy=-3.009786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898894 -1.500447 0.583051 2 6 0 -0.904544 1.507775 0.588610 3 6 0 -1.662029 0.737703 -0.196326 4 6 0 -1.675495 -0.730445 -0.183055 5 1 0 -0.930174 -2.579984 0.558329 6 1 0 -0.915540 2.587089 0.544352 7 1 0 -2.341917 1.189026 -0.926041 8 1 0 -2.392293 -1.181873 -0.876461 9 1 0 -0.175355 -1.112363 1.286827 10 1 0 -0.219225 1.119966 1.329690 11 6 0 2.415336 -0.670449 -0.406128 12 1 0 1.603513 -1.264981 -0.803747 13 1 0 3.228340 -1.269897 -0.018553 14 6 0 2.414463 0.656692 -0.394419 15 1 0 3.226830 1.250227 0.003432 16 1 0 1.601787 1.257085 -0.781423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008232 0.000000 3 C 2.489803 1.335259 0.000000 4 C 1.335264 2.489872 1.468270 0.000000 5 H 1.080273 4.087951 3.480253 2.127427 0.000000 6 H 4.087753 1.080277 2.127458 3.480328 5.167112 7 H 3.404841 2.112300 1.094726 2.163450 4.289733 8 H 2.112323 3.405002 2.163480 1.094714 2.480147 9 H 1.081396 2.807908 2.798694 2.134675 1.803988 10 H 2.808199 1.081322 2.134603 2.798775 3.845787 11 C 3.556893 4.093381 4.318774 4.097348 3.971012 12 H 2.870660 3.989634 3.878590 3.379775 3.162918 13 H 4.177217 5.016457 5.289401 4.936160 4.397995 14 C 4.072717 3.564617 4.082106 4.323955 4.750831 15 H 4.992370 4.180551 4.919707 5.290617 5.679710 16 H 3.964741 2.867321 3.356276 3.879292 4.788409 6 7 8 9 10 6 H 0.000000 7 H 2.480159 0.000000 8 H 4.290056 2.371953 0.000000 9 H 3.845139 3.858390 3.098301 0.000000 10 H 1.803902 3.098212 3.858470 2.233172 0.000000 11 C 4.754966 5.134142 4.857578 3.126190 3.627611 12 H 4.795982 4.647959 3.997331 2.749211 3.682648 13 H 5.689020 6.156103 5.686411 3.648832 4.406235 14 C 3.961899 4.815512 5.168906 3.558553 3.181742 15 H 4.386231 5.646114 6.185779 4.336334 3.694756 16 H 3.140625 3.946942 4.680836 3.612503 2.791359 11 12 13 14 15 11 C 0.000000 12 H 1.081954 0.000000 13 H 1.081910 1.804610 0.000000 14 C 1.327193 2.125562 2.124951 0.000000 15 H 2.124914 3.100478 2.520220 1.081901 0.000000 16 H 2.125582 2.522165 3.100530 1.081983 1.804663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963312 -1.503753 0.485388 2 6 0 -0.982001 1.504421 0.486022 3 6 0 -1.654457 0.730312 -0.369241 4 6 0 -1.663069 -0.737867 -0.355260 5 1 0 -0.987488 -2.583439 0.459233 6 1 0 -0.993032 2.583632 0.439335 7 1 0 -2.260275 1.177974 -1.163602 8 1 0 -2.305468 -1.193068 -1.115861 9 1 0 -0.314973 -1.111857 1.257069 10 1 0 -0.372175 1.120306 1.292140 11 6 0 2.429381 -0.660579 -0.170492 12 1 0 1.663607 -1.258987 -0.646016 13 1 0 3.202296 -1.256144 0.296876 14 6 0 2.421827 0.666557 -0.160840 15 1 0 3.188123 1.263972 0.314971 16 1 0 1.649178 1.263070 -0.627609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2208538 1.7702543 1.3594629 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5948065377 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000215 -0.002053 -0.000412 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712782229382E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191086 -0.000198295 -0.000120322 2 6 0.000169773 0.000202225 -0.000068173 3 6 -0.000074418 0.000087604 -0.000161460 4 6 -0.000119920 -0.000090382 -0.000117103 5 1 -0.000241299 0.000047717 0.000163029 6 1 -0.000246373 -0.000042900 0.000148662 7 1 0.000095860 -0.000078263 0.000039563 8 1 0.000062244 0.000075926 0.000070420 9 1 0.000144583 0.000054301 -0.000067493 10 1 0.000135203 -0.000051588 -0.000051919 11 6 0.000543806 -0.000272633 0.000298597 12 1 -0.000456634 0.000093802 -0.000111686 13 1 -0.000138868 0.000110762 -0.000111015 14 6 0.000551127 0.000263515 0.000272048 15 1 -0.000144936 -0.000102240 -0.000095546 16 1 -0.000471234 -0.000099551 -0.000087602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551127 RMS 0.000201854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376899 RMS 0.000105857 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.48D-05 DEPred=-3.01D-06 R= 4.92D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 7.4275D-01 4.6710D-01 Trust test= 4.92D+00 RLast= 1.56D-01 DXMaxT set to 4.67D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00104 0.00793 0.01343 0.01483 Eigenvalues --- 0.01542 0.02124 0.02175 0.02237 0.02541 Eigenvalues --- 0.02988 0.03155 0.03918 0.05581 0.05828 Eigenvalues --- 0.08765 0.10341 0.12250 0.13928 0.14944 Eigenvalues --- 0.15028 0.16000 0.16000 0.16012 0.16090 Eigenvalues --- 0.16171 0.20289 0.21208 0.34295 0.34389 Eigenvalues --- 0.34582 0.35361 0.35382 0.35867 0.35889 Eigenvalues --- 0.35973 0.36012 0.36869 0.46741 0.56578 Eigenvalues --- 0.57853 0.61075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.73071464D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.49908 -5.53147 2.22943 3.72702 -2.92406 Iteration 1 RMS(Cart)= 0.03138457 RMS(Int)= 0.00046341 Iteration 2 RMS(Cart)= 0.00065377 RMS(Int)= 0.00011556 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52328 0.00006 -0.00020 0.00026 0.00007 2.52335 R2 2.04142 -0.00004 -0.00022 0.00011 -0.00011 2.04131 R3 2.04354 0.00010 0.00033 0.00004 0.00042 2.04396 R4 5.42476 0.00000 -0.02927 -0.00142 -0.03078 5.39398 R5 2.52327 0.00006 -0.00022 0.00032 0.00006 2.52334 R6 2.04143 -0.00005 -0.00023 0.00011 -0.00012 2.04131 R7 2.04340 0.00010 0.00024 0.00008 0.00032 2.04372 R8 5.41845 -0.00001 -0.03248 -0.00270 -0.03522 5.38323 R9 2.77463 0.00001 0.00066 -0.00036 0.00026 2.77489 R10 2.06873 -0.00012 -0.00053 0.00017 -0.00037 2.06836 R11 2.06871 -0.00012 -0.00054 0.00016 -0.00038 2.06833 R12 5.19526 -0.00010 -0.11880 -0.02305 -0.14179 5.05347 R13 5.27490 -0.00008 -0.09177 -0.01699 -0.10871 5.16620 R14 2.04460 0.00038 0.00030 0.00033 0.00066 2.04526 R15 2.04451 -0.00021 -0.00052 0.00021 -0.00030 2.04421 R16 2.50803 0.00017 -0.00015 0.00039 0.00027 2.50831 R17 2.04450 -0.00020 -0.00050 0.00021 -0.00029 2.04421 R18 2.04465 0.00037 0.00029 0.00037 0.00066 2.04531 A1 2.14874 -0.00007 0.00049 0.00017 0.00041 2.14915 A2 2.15987 0.00000 -0.00016 -0.00015 -0.00012 2.15975 A3 1.75435 -0.00004 0.03878 0.00740 0.04597 1.80032 A4 1.97457 0.00007 -0.00033 -0.00002 -0.00029 1.97428 A5 1.66710 0.00020 0.00038 0.00185 0.00212 1.66922 A6 2.14879 -0.00007 0.00058 -0.00003 0.00048 2.14928 A7 2.15986 0.00000 -0.00028 0.00002 -0.00020 2.15966 A8 1.73612 -0.00005 0.03195 0.00586 0.03763 1.77374 A9 1.97453 0.00007 -0.00031 0.00002 -0.00028 1.97425 A10 1.64755 0.00019 -0.00552 0.00051 -0.00501 1.64253 A11 2.18531 0.00005 -0.00114 0.00012 -0.00121 2.18410 A12 2.10181 0.00001 0.00059 0.00013 0.00082 2.10263 A13 1.99606 -0.00006 0.00053 -0.00024 0.00039 1.99645 A14 2.18520 0.00005 -0.00122 0.00003 -0.00135 2.18385 A15 2.10186 0.00000 0.00061 0.00016 0.00085 2.10270 A16 1.99612 -0.00006 0.00059 -0.00018 0.00049 1.99661 A17 1.97255 0.00007 0.00013 -0.00005 0.00010 1.97265 A18 2.15583 -0.00015 -0.00066 0.00026 -0.00044 2.15539 A19 2.15481 0.00008 0.00053 -0.00021 0.00034 2.15515 A20 2.11954 0.00011 0.01277 0.00238 0.01500 2.13453 A21 1.74725 0.00008 0.00927 0.00199 0.01145 1.75869 A22 2.15476 0.00008 0.00052 -0.00024 0.00032 2.15508 A23 2.15582 -0.00014 -0.00060 0.00032 -0.00036 2.15546 A24 1.97261 0.00006 0.00008 -0.00007 0.00004 1.97265 A25 2.13430 0.00013 0.01885 0.00380 0.02252 2.15682 A26 1.76422 0.00010 0.01561 0.00345 0.01906 1.78328 D1 -3.13066 -0.00018 0.00541 -0.00102 0.00440 -3.12626 D2 0.00551 -0.00013 0.00239 -0.00036 0.00200 0.00750 D3 0.00785 -0.00007 0.00465 -0.00143 0.00318 0.01103 D4 -3.13916 -0.00002 0.00163 -0.00077 0.00078 -3.13838 D5 -1.31972 0.00002 0.03394 0.00665 0.04080 -1.27892 D6 1.81645 0.00007 0.03092 0.00731 0.03840 1.85485 D7 1.85495 0.00011 -0.01142 -0.00289 -0.01475 1.84020 D8 -2.24342 0.00008 -0.00117 -0.00033 -0.00122 -2.24464 D9 3.13213 0.00018 -0.00465 0.00136 -0.00332 3.12881 D10 -0.00669 0.00012 -0.00238 0.00031 -0.00205 -0.00875 D11 -0.00813 0.00008 -0.00448 0.00143 -0.00303 -0.01116 D12 3.13623 0.00002 -0.00220 0.00038 -0.00176 3.13448 D13 1.35830 0.00000 -0.02042 -0.00337 -0.02392 1.33438 D14 -1.78053 -0.00006 -0.01814 -0.00442 -0.02264 -1.80317 D15 -1.84829 -0.00010 0.01362 0.00353 0.01745 -1.83084 D16 2.25958 -0.00006 0.00792 0.00222 0.01006 2.26964 D17 -0.04277 -0.00003 -0.01546 -0.00369 -0.01913 -0.06190 D18 3.10395 -0.00008 -0.01260 -0.00432 -0.01686 3.08710 D19 3.09620 0.00003 -0.01761 -0.00270 -0.02033 3.07587 D20 -0.04026 -0.00002 -0.01475 -0.00332 -0.01806 -0.05832 D21 1.87150 0.00000 0.01665 0.00259 0.01912 1.89062 D22 1.76621 0.00003 0.01549 0.00221 0.01790 1.78410 D23 -1.26983 -0.00004 0.01545 0.00381 0.01912 -1.25070 D24 -1.37512 -0.00001 0.01429 0.00342 0.01790 -1.35722 D25 -3.14157 0.00005 0.00105 -0.00112 -0.00004 3.14158 D26 0.00010 0.00000 -0.00032 -0.00029 -0.00055 -0.00045 D27 0.00032 0.00000 -0.00027 0.00021 -0.00004 0.00028 D28 -3.14119 -0.00004 -0.00164 0.00105 -0.00055 3.14144 D29 1.27900 0.00005 -0.01085 -0.00243 -0.01319 1.26581 D30 1.38869 0.00003 -0.00737 -0.00142 -0.00885 1.37984 D31 -1.86251 0.00002 -0.01209 -0.00167 -0.01366 -1.87617 D32 -1.75283 -0.00001 -0.00862 -0.00066 -0.00932 -1.76215 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.110538 0.001800 NO RMS Displacement 0.031204 0.001200 NO Predicted change in Energy=-9.213229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892475 -1.498325 0.559492 2 6 0 -0.903455 1.507658 0.567948 3 6 0 -1.685361 0.737883 -0.193022 4 6 0 -1.702660 -0.730290 -0.173140 5 1 0 -0.924092 -2.577883 0.538966 6 1 0 -0.909160 2.586728 0.518608 7 1 0 -2.382903 1.188471 -0.906047 8 1 0 -2.450787 -1.182570 -0.831703 9 1 0 -0.137676 -1.108228 1.228818 10 1 0 -0.201115 1.119485 1.292974 11 6 0 2.429074 -0.671576 -0.391375 12 1 0 1.614521 -1.265529 -0.785210 13 1 0 3.246068 -1.271553 -0.013580 14 6 0 2.425911 0.655636 -0.373425 15 1 0 3.240210 1.248998 0.020297 16 1 0 1.608703 1.256218 -0.751461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.006015 0.000000 3 C 2.489091 1.335292 0.000000 4 C 1.335300 2.489247 1.468409 0.000000 5 H 1.080216 4.085695 3.479891 2.127642 0.000000 6 H 4.085292 1.080213 2.127706 3.480052 5.164673 7 H 3.404123 2.112655 1.094532 2.163684 4.289710 8 H 2.112691 3.404495 2.163777 1.094513 2.481215 9 H 1.081617 2.804644 2.797336 2.134830 1.803949 10 H 2.805157 1.081491 2.134665 2.797462 3.842103 11 C 3.552514 4.095743 4.353677 4.137910 3.967779 12 H 2.854374 3.982687 3.905582 3.415376 3.149646 13 H 4.184182 5.027994 5.328136 4.980797 4.404776 14 C 4.064674 3.563257 4.116050 4.359587 4.744536 15 H 4.991753 4.187694 4.956611 5.327941 5.679388 16 H 3.944870 2.848683 3.381033 3.904586 4.772901 6 7 8 9 10 6 H 0.000000 7 H 2.481267 0.000000 8 H 4.290404 2.373178 0.000000 9 H 3.840871 3.856621 3.098670 0.000000 10 H 1.803822 3.098492 3.856778 2.229540 0.000000 11 C 4.752728 5.184573 4.926262 3.066578 3.600393 12 H 4.786313 4.692133 4.066420 2.674181 3.647420 13 H 5.695215 6.207539 5.755989 3.608317 4.393998 14 C 3.955697 4.867473 5.231750 3.500054 3.145362 15 H 4.388064 5.699226 6.247069 4.292685 3.671402 16 H 3.118167 3.995172 4.736411 3.544284 2.733834 11 12 13 14 15 11 C 0.000000 12 H 1.082305 0.000000 13 H 1.081749 1.804826 0.000000 14 C 1.327338 2.125746 2.125136 0.000000 15 H 2.125093 3.100734 2.520785 1.081747 0.000000 16 H 2.125809 2.521979 3.100816 1.082331 1.804849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947174 -1.502356 0.471025 2 6 0 -0.974793 1.503532 0.472001 3 6 0 -1.679761 0.728239 -0.355615 4 6 0 -1.691032 -0.739971 -0.334253 5 1 0 -0.971066 -2.582103 0.450007 6 1 0 -0.981676 2.582472 0.420034 7 1 0 -2.311562 1.173830 -1.130390 8 1 0 -2.373406 -1.197421 -1.057484 9 1 0 -0.258810 -1.107034 1.205716 10 1 0 -0.339642 1.120401 1.259031 11 6 0 2.442981 -0.659028 -0.173963 12 1 0 1.671004 -1.258074 -0.639344 13 1 0 3.225174 -1.253904 0.278227 14 6 0 2.431163 0.668175 -0.159220 15 1 0 3.202899 1.266629 0.306026 16 1 0 1.648775 1.263656 -0.611671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2636046 1.7545797 1.3466195 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5441187144 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000309 -0.002523 -0.000557 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712593251408E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193271 -0.000234783 -0.000162921 2 6 0.000165329 0.000227998 -0.000077845 3 6 0.000039099 0.000022698 -0.000086252 4 6 -0.000005101 -0.000024142 -0.000033175 5 1 -0.000322553 0.000032022 0.000221044 6 1 -0.000325156 -0.000020896 0.000183981 7 1 0.000075621 -0.000038918 0.000002277 8 1 0.000033113 0.000039033 0.000045409 9 1 0.000097332 0.000043592 -0.000101440 10 1 0.000095940 -0.000036980 -0.000077238 11 6 0.000354642 -0.000090850 0.000248744 12 1 -0.000284694 0.000160365 -0.000123197 13 1 -0.000084488 0.000088864 -0.000086904 14 6 0.000389544 0.000087760 0.000184076 15 1 -0.000089612 -0.000082095 -0.000073625 16 1 -0.000332287 -0.000173668 -0.000062936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389544 RMS 0.000161899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289023 RMS 0.000100094 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.89D-05 DEPred=-9.21D-07 R= 2.05D+01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 7.8556D-01 6.5106D-01 Trust test= 2.05D+01 RLast= 2.17D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00100 0.00785 0.01339 0.01476 Eigenvalues --- 0.01508 0.02126 0.02174 0.02241 0.02535 Eigenvalues --- 0.02992 0.03206 0.03690 0.05139 0.05484 Eigenvalues --- 0.09463 0.10371 0.12368 0.13411 0.14925 Eigenvalues --- 0.15052 0.16000 0.16000 0.16012 0.16037 Eigenvalues --- 0.16188 0.20104 0.21252 0.34295 0.34395 Eigenvalues --- 0.34581 0.35359 0.35382 0.35854 0.35867 Eigenvalues --- 0.35973 0.35992 0.36535 0.39437 0.56577 Eigenvalues --- 0.57883 0.59970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.07397300D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.72309 -5.41954 1.80176 2.91493 -2.02025 Iteration 1 RMS(Cart)= 0.03405706 RMS(Int)= 0.00054311 Iteration 2 RMS(Cart)= 0.00070725 RMS(Int)= 0.00017024 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52335 -0.00001 0.00006 -0.00019 -0.00018 2.52317 R2 2.04131 -0.00003 -0.00008 0.00000 -0.00008 2.04123 R3 2.04396 0.00004 0.00044 -0.00018 0.00031 2.04427 R4 5.39398 0.00003 0.00203 0.00225 0.00428 5.39826 R5 2.52334 0.00000 0.00007 -0.00017 -0.00014 2.52320 R6 2.04131 -0.00003 -0.00012 0.00002 -0.00010 2.04121 R7 2.04372 0.00005 0.00034 -0.00012 0.00026 2.04398 R8 5.38323 0.00000 -0.00325 0.00009 -0.00311 5.38012 R9 2.77489 0.00001 0.00008 0.00037 0.00038 2.77527 R10 2.06836 -0.00007 -0.00032 0.00007 -0.00025 2.06811 R11 2.06833 -0.00007 -0.00033 0.00006 -0.00027 2.06806 R12 5.05347 -0.00007 -0.11134 -0.01553 -0.12686 4.92661 R13 5.16620 -0.00005 -0.08104 -0.01047 -0.09160 5.07460 R14 2.04526 0.00025 0.00067 0.00015 0.00086 2.04612 R15 2.04421 -0.00014 -0.00143 0.00039 -0.00105 2.04316 R16 2.50831 -0.00002 0.00110 -0.00124 -0.00007 2.50823 R17 2.04421 -0.00014 -0.00140 0.00039 -0.00101 2.04319 R18 2.04531 0.00025 0.00064 0.00022 0.00089 2.04620 A1 2.14915 -0.00006 -0.00029 0.00021 -0.00043 2.14872 A2 2.15975 -0.00002 0.00019 -0.00046 -0.00015 2.15960 A3 1.80032 -0.00010 0.03895 0.00553 0.04436 1.84468 A4 1.97428 0.00009 0.00010 0.00025 0.00058 1.97486 A5 1.66922 0.00029 0.01274 0.00154 0.01424 1.68346 A6 2.14928 -0.00007 -0.00024 -0.00011 -0.00069 2.14859 A7 2.15966 -0.00002 0.00011 -0.00023 0.00006 2.15972 A8 1.77374 -0.00012 0.03127 0.00394 0.03510 1.80884 A9 1.97425 0.00008 0.00012 0.00033 0.00063 1.97488 A10 1.64253 0.00028 0.00655 0.00011 0.00669 1.64922 A11 2.18410 0.00009 0.00020 0.00024 0.00064 2.18474 A12 2.10263 -0.00003 0.00075 -0.00067 -0.00002 2.10260 A13 1.99645 -0.00006 -0.00094 0.00043 -0.00061 1.99584 A14 2.18385 0.00010 0.00002 0.00025 0.00046 2.18431 A15 2.10270 -0.00004 0.00078 -0.00063 0.00006 2.10276 A16 1.99661 -0.00006 -0.00080 0.00039 -0.00050 1.99611 A17 1.97265 0.00007 0.00153 0.00024 0.00153 1.97417 A18 2.15539 -0.00011 -0.00319 0.00009 -0.00262 2.15277 A19 2.15515 0.00005 0.00167 -0.00033 0.00109 2.15624 A20 2.13453 0.00010 0.01234 0.00145 0.01368 2.14822 A21 1.75869 0.00009 0.01178 0.00155 0.01365 1.77234 A22 2.15508 0.00005 0.00165 -0.00039 0.00103 2.15611 A23 2.15546 -0.00011 -0.00303 0.00017 -0.00240 2.15307 A24 1.97265 0.00006 0.00138 0.00022 0.00136 1.97401 A25 2.15682 0.00014 0.01962 0.00300 0.02248 2.17930 A26 1.78328 0.00012 0.01838 0.00294 0.02151 1.80479 D1 -3.12626 -0.00024 -0.00787 -0.00047 -0.00822 -3.13449 D2 0.00750 -0.00017 -0.00471 -0.00053 -0.00518 0.00232 D3 0.01103 -0.00010 -0.00466 -0.00122 -0.00586 0.00518 D4 -3.13838 -0.00003 -0.00150 -0.00128 -0.00281 -3.14120 D5 -1.27892 0.00003 0.03804 0.00570 0.04376 -1.23516 D6 1.85485 0.00010 0.04120 0.00564 0.04680 1.90165 D7 1.84020 0.00005 -0.01247 -0.00258 -0.01505 1.82515 D8 -2.24464 0.00006 0.00404 -0.00019 0.00446 -2.24018 D9 3.12881 0.00023 0.00948 0.00047 0.00984 3.13865 D10 -0.00875 0.00015 0.00541 0.00032 0.00566 -0.00308 D11 -0.01116 0.00010 0.00522 0.00127 0.00640 -0.00476 D12 3.13448 0.00003 0.00115 0.00112 0.00222 3.13670 D13 1.33438 -0.00001 -0.02131 -0.00246 -0.02381 1.31057 D14 -1.80317 -0.00008 -0.02538 -0.00261 -0.02798 -1.83116 D15 -1.83084 -0.00004 0.01507 0.00256 0.01766 -1.81318 D16 2.26964 -0.00003 0.00621 0.00172 0.00737 2.27701 D17 -0.06190 -0.00004 -0.01836 -0.00354 -0.02195 -0.08385 D18 3.08710 -0.00010 -0.02136 -0.00349 -0.02483 3.06227 D19 3.07587 0.00003 -0.01450 -0.00341 -0.01800 3.05787 D20 -0.05832 -0.00003 -0.01750 -0.00335 -0.02088 -0.07920 D21 1.89062 0.00000 0.01244 0.00472 0.01728 1.90790 D22 1.78410 0.00002 0.01358 0.00470 0.01819 1.80229 D23 -1.25070 -0.00007 0.01351 0.00274 0.01638 -1.23432 D24 -1.35722 -0.00005 0.01465 0.00271 0.01729 -1.33993 D25 3.14158 0.00008 -0.00119 0.00206 0.00085 -3.14076 D26 -0.00045 0.00002 -0.00067 -0.00018 -0.00084 -0.00129 D27 0.00028 0.00000 -0.00001 -0.00013 -0.00014 0.00014 D28 3.14144 -0.00006 0.00052 -0.00237 -0.00183 3.13962 D29 1.26581 0.00008 -0.00777 -0.00102 -0.00883 1.25698 D30 1.37984 0.00007 -0.00496 -0.00048 -0.00548 1.37436 D31 -1.87617 0.00002 -0.00729 -0.00305 -0.01036 -1.88653 D32 -1.76215 0.00001 -0.00449 -0.00251 -0.00701 -1.76915 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.123120 0.001800 NO RMS Displacement 0.033841 0.001200 NO Predicted change in Energy=-2.785296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891967 -1.498232 0.535746 2 6 0 -0.908233 1.509651 0.547609 3 6 0 -1.710512 0.738071 -0.189835 4 6 0 -1.732087 -0.730117 -0.162088 5 1 0 -0.933771 -2.577561 0.527079 6 1 0 -0.918833 2.588637 0.498385 7 1 0 -2.426556 1.186872 -0.885225 8 1 0 -2.513343 -1.182004 -0.781022 9 1 0 -0.102118 -1.108221 1.163666 10 1 0 -0.185457 1.123216 1.253431 11 6 0 2.453508 -0.672759 -0.378539 12 1 0 1.636659 -1.264256 -0.772569 13 1 0 3.273110 -1.273606 -0.009463 14 6 0 2.447330 0.654280 -0.352981 15 1 0 3.261512 1.247961 0.039023 16 1 0 1.625561 1.253192 -0.725078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.007950 0.000000 3 C 2.489485 1.335219 0.000000 4 C 1.335206 2.489772 1.468608 0.000000 5 H 1.080173 4.087343 3.480044 2.127278 0.000000 6 H 4.087128 1.080160 2.127204 3.480192 5.166299 7 H 3.403514 2.112464 1.094399 2.163345 4.288819 8 H 2.112519 3.403916 2.163498 1.094368 2.480676 9 H 1.081783 2.807597 2.797801 2.134803 1.804397 10 H 2.808242 1.081630 2.134748 2.798322 3.844908 11 C 3.565042 4.113632 4.400580 4.191580 3.990247 12 H 2.856638 3.989224 3.943659 3.465031 3.165590 13 H 4.206611 5.053759 5.377347 5.036931 4.436894 14 C 4.071124 3.578062 4.161885 4.406872 4.759322 15 H 5.003969 4.208791 5.003337 5.374874 5.698528 16 H 3.936745 2.847036 3.417779 3.940085 4.774175 6 7 8 9 10 6 H 0.000000 7 H 2.480434 0.000000 8 H 4.289181 2.372755 0.000000 9 H 3.844006 3.855959 3.098590 0.000000 10 H 1.804271 3.098456 3.856435 2.234797 0.000000 11 C 4.772670 5.246902 5.009085 3.016495 3.585106 12 H 4.794856 4.746624 4.150825 2.607047 3.622818 13 H 5.722518 6.269538 5.838384 3.577114 4.393329 14 C 3.974621 4.931704 5.306923 3.450553 3.119620 15 H 4.414035 5.762993 6.318714 4.257984 3.656767 16 H 3.123173 4.055822 4.802482 3.482599 2.685363 11 12 13 14 15 11 C 0.000000 12 H 1.082761 0.000000 13 H 1.081194 1.805655 0.000000 14 C 1.327300 2.124624 2.125244 0.000000 15 H 2.125181 3.100011 2.522060 1.081210 0.000000 16 H 2.124823 2.517921 3.100199 1.082801 1.805606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938216 -1.502987 0.454927 2 6 0 -0.974826 1.504740 0.456613 3 6 0 -1.706909 0.726088 -0.343740 4 6 0 -1.721282 -0.742142 -0.313641 5 1 0 -0.972175 -2.582589 0.445901 6 1 0 -0.988185 2.583512 0.403528 7 1 0 -2.364494 1.168461 -1.098457 8 1 0 -2.444497 -1.200689 -0.995063 9 1 0 -0.206799 -1.106236 1.146209 10 1 0 -0.311817 1.124801 1.222112 11 6 0 2.467172 -0.657366 -0.175774 12 1 0 1.690383 -1.255228 -0.635700 13 1 0 3.256504 -1.251859 0.262991 14 6 0 2.450298 0.669659 -0.154694 15 1 0 3.224586 1.269682 0.302980 16 1 0 1.659074 1.262196 -0.596647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3011763 1.7270435 1.3262502 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3791816076 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000317 -0.001892 -0.000560 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712337541078E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173220 -0.000170219 -0.000020696 2 6 0.000104754 0.000145610 0.000084751 3 6 0.000021222 -0.000170259 -0.000094382 4 6 -0.000016260 0.000173310 0.000000475 5 1 -0.000154838 0.000004520 0.000113376 6 1 -0.000123222 0.000014089 0.000073010 7 1 0.000015748 0.000014261 -0.000046106 8 1 -0.000032592 -0.000006671 0.000004790 9 1 0.000021812 0.000011106 -0.000074055 10 1 -0.000000245 -0.000002427 -0.000062616 11 6 -0.000013114 -0.000081353 0.000056053 12 1 -0.000040950 0.000068078 -0.000069678 13 1 0.000055561 -0.000049296 0.000014082 14 6 0.000065490 0.000106129 -0.000050229 15 1 0.000052302 0.000050612 0.000024566 16 1 -0.000128890 -0.000107489 0.000046658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173310 RMS 0.000081627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144574 RMS 0.000050814 Search for a local minimum. Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.56D-05 DEPred=-2.79D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.0950D+00 5.9268D-01 Trust test= 9.18D-01 RLast= 1.98D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00110 0.00774 0.01198 0.01359 Eigenvalues --- 0.01498 0.02058 0.02141 0.02230 0.02255 Eigenvalues --- 0.02551 0.02995 0.03367 0.03946 0.05308 Eigenvalues --- 0.06443 0.10211 0.12484 0.12988 0.14782 Eigenvalues --- 0.14913 0.16000 0.16000 0.16012 0.16023 Eigenvalues --- 0.16196 0.17471 0.21304 0.34295 0.34400 Eigenvalues --- 0.34579 0.35308 0.35394 0.35849 0.35867 Eigenvalues --- 0.35973 0.35992 0.36730 0.39329 0.56577 Eigenvalues --- 0.57954 0.60059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.01063168D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61691 0.02713 -1.95829 2.40968 -1.09543 Iteration 1 RMS(Cart)= 0.02582192 RMS(Int)= 0.00038705 Iteration 2 RMS(Cart)= 0.00040297 RMS(Int)= 0.00024626 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52317 0.00010 0.00007 -0.00002 0.00006 2.52323 R2 2.04123 0.00000 0.00003 -0.00002 0.00000 2.04123 R3 2.04427 -0.00002 0.00021 -0.00020 0.00018 2.04445 R4 5.39826 0.00003 0.01194 0.00013 0.01183 5.41009 R5 2.52320 0.00009 0.00011 -0.00005 -0.00002 2.52318 R6 2.04121 0.00001 0.00001 0.00003 0.00004 2.04125 R7 2.04398 -0.00003 0.00017 -0.00022 -0.00002 2.04397 R8 5.38012 -0.00001 0.00669 -0.00246 0.00414 5.38426 R9 2.77527 -0.00007 0.00032 -0.00049 -0.00024 2.77503 R10 2.06811 0.00002 0.00000 0.00010 0.00010 2.06821 R11 2.06806 0.00002 -0.00001 0.00009 0.00007 2.06813 R12 4.92661 -0.00002 -0.08373 -0.00587 -0.08938 4.83723 R13 5.07460 -0.00001 -0.05904 -0.00228 -0.06125 5.01335 R14 2.04612 0.00006 0.00044 -0.00012 0.00040 2.04652 R15 2.04316 0.00007 -0.00072 0.00056 -0.00015 2.04301 R16 2.50823 0.00012 0.00014 0.00011 0.00032 2.50855 R17 2.04319 0.00008 -0.00070 0.00057 -0.00013 2.04306 R18 2.04620 0.00005 0.00046 -0.00008 0.00038 2.04657 A1 2.14872 -0.00002 -0.00039 0.00010 -0.00092 2.14779 A2 2.15960 -0.00001 0.00003 -0.00021 0.00026 2.15986 A3 1.84468 -0.00006 0.03167 0.00161 0.03286 1.87754 A4 1.97486 0.00004 0.00037 0.00011 0.00067 1.97553 A5 1.68346 0.00014 0.01105 0.00079 0.01154 1.69500 A6 2.14859 -0.00001 -0.00057 0.00005 -0.00075 2.14784 A7 2.15972 -0.00003 0.00017 -0.00023 0.00010 2.15982 A8 1.80884 -0.00007 0.02522 0.00035 0.02517 1.83402 A9 1.97488 0.00004 0.00040 0.00018 0.00064 1.97552 A10 1.64922 0.00011 0.00582 -0.00041 0.00542 1.65464 A11 2.18474 0.00003 0.00077 -0.00012 0.00038 2.18512 A12 2.10260 -0.00002 -0.00007 -0.00014 -0.00009 2.10251 A13 1.99584 -0.00001 -0.00069 0.00026 -0.00029 1.99555 A14 2.18431 0.00007 0.00063 0.00009 0.00052 2.18483 A15 2.10276 -0.00003 -0.00002 -0.00015 -0.00008 2.10268 A16 1.99611 -0.00004 -0.00060 0.00006 -0.00044 1.99567 A17 1.97417 0.00001 0.00104 -0.00010 0.00092 1.97509 A18 2.15277 -0.00004 -0.00172 -0.00008 -0.00174 2.15103 A19 2.15624 0.00003 0.00067 0.00017 0.00082 2.15707 A20 2.14822 0.00001 0.00965 -0.00006 0.00913 2.15734 A21 1.77234 0.00002 0.01032 0.00001 0.01091 1.78325 A22 2.15611 0.00003 0.00063 0.00016 0.00081 2.15691 A23 2.15307 -0.00005 -0.00156 -0.00005 -0.00165 2.15141 A24 1.97401 0.00001 0.00093 -0.00011 0.00084 1.97485 A25 2.17930 0.00009 0.01584 0.00128 0.01671 2.19601 A26 1.80479 0.00009 0.01575 0.00113 0.01695 1.82175 D1 -3.13449 -0.00011 -0.00702 -0.00011 -0.00706 -3.14155 D2 0.00232 -0.00009 -0.00427 -0.00016 -0.00445 -0.00213 D3 0.00518 -0.00005 -0.00501 -0.00033 -0.00547 -0.00029 D4 -3.14120 -0.00003 -0.00226 -0.00038 -0.00285 3.13914 D5 -1.23516 0.00002 0.03132 0.00223 0.03397 -1.20119 D6 1.90165 0.00004 0.03406 0.00219 0.03659 1.93823 D7 1.82515 0.00001 -0.01145 -0.00080 -0.01304 1.81211 D8 -2.24018 0.00002 0.00285 0.00022 0.00382 -2.23636 D9 3.13865 0.00009 0.00820 0.00031 0.00841 -3.13613 D10 -0.00308 0.00005 0.00463 0.00003 0.00466 0.00157 D11 -0.00476 0.00005 0.00539 0.00035 0.00576 0.00100 D12 3.13670 0.00001 0.00183 0.00007 0.00200 3.13871 D13 1.31057 0.00001 -0.01726 0.00055 -0.01696 1.29361 D14 -1.83116 -0.00003 -0.02082 0.00027 -0.02071 -1.85187 D15 -1.81318 0.00000 0.01328 0.00023 0.01402 -1.79916 D16 2.27701 -0.00001 0.00568 0.00023 0.00560 2.28261 D17 -0.08385 -0.00005 -0.01539 -0.00287 -0.01824 -0.10209 D18 3.06227 -0.00008 -0.01799 -0.00283 -0.02071 3.04156 D19 3.05787 -0.00001 -0.01201 -0.00261 -0.01469 3.04318 D20 -0.07920 -0.00004 -0.01461 -0.00256 -0.01716 -0.09636 D21 1.90790 0.00001 0.01157 0.00161 0.01299 1.92089 D22 1.80229 0.00001 0.01221 0.00170 0.01425 1.81654 D23 -1.23432 -0.00002 0.01165 0.00133 0.01279 -1.22152 D24 -1.33993 -0.00002 0.01229 0.00142 0.01405 -1.32588 D25 -3.14076 0.00004 -0.00007 0.00023 0.00020 -3.14056 D26 -0.00129 0.00003 -0.00054 -0.00009 -0.00052 -0.00181 D27 0.00014 0.00000 0.00002 -0.00008 -0.00002 0.00012 D28 3.13962 -0.00001 -0.00045 -0.00041 -0.00075 3.13887 D29 1.25698 0.00003 -0.00644 0.00035 -0.00600 1.25098 D30 1.37436 0.00003 -0.00396 0.00038 -0.00372 1.37064 D31 -1.88653 0.00002 -0.00686 0.00005 -0.00666 -1.89319 D32 -1.76915 0.00002 -0.00438 0.00008 -0.00438 -1.77353 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.096202 0.001800 NO RMS Displacement 0.025704 0.001200 NO Predicted change in Energy=-6.870252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892894 -1.498172 0.518082 2 6 0 -0.913098 1.511208 0.532789 3 6 0 -1.729349 0.738159 -0.187563 4 6 0 -1.754275 -0.729704 -0.152992 5 1 0 -0.943241 -2.577171 0.519536 6 1 0 -0.927753 2.590179 0.483771 7 1 0 -2.458244 1.185664 -0.870406 8 1 0 -2.559645 -1.181179 -0.740592 9 1 0 -0.077217 -1.108955 1.112758 10 1 0 -0.176015 1.126257 1.224472 11 6 0 2.473539 -0.673783 -0.369977 12 1 0 1.655713 -1.263771 -0.764825 13 1 0 3.295137 -1.275225 -0.006590 14 6 0 2.464516 0.653274 -0.338175 15 1 0 3.278134 1.247611 0.053816 16 1 0 1.639494 1.250732 -0.705966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009484 0.000000 3 C 2.489732 1.335207 0.000000 4 C 1.335238 2.489892 1.468481 0.000000 5 H 1.080174 4.088512 3.479852 2.126783 0.000000 6 H 4.088643 1.080183 2.126786 3.479974 5.167497 7 H 3.403115 2.112442 1.094451 2.163074 4.287901 8 H 2.112535 3.403170 2.163121 1.094407 2.479814 9 H 1.081877 2.810750 2.798608 2.135059 1.804874 10 H 2.810788 1.081621 2.134786 2.798732 3.847201 11 C 3.577867 4.130192 4.437468 4.233747 4.011048 12 H 2.862898 3.997887 3.974870 3.505364 3.182635 13 H 4.226652 5.075862 5.415895 5.080904 4.464943 14 C 4.078492 3.592061 4.197427 4.443548 4.773286 15 H 5.015211 4.226739 5.039116 5.410885 5.715406 16 H 3.932906 2.849226 3.446821 3.968069 4.777574 6 7 8 9 10 6 H 0.000000 7 H 2.479689 0.000000 8 H 4.287805 2.372568 0.000000 9 H 3.847418 3.855840 3.098802 0.000000 10 H 1.804665 3.098485 3.855831 2.240182 0.000000 11 C 4.790733 5.294380 5.072253 2.982320 3.578065 12 H 4.804812 4.789104 4.216237 2.559752 3.608984 13 H 5.745833 6.316925 5.901362 3.557155 4.396763 14 C 3.991827 4.979988 5.363707 3.416294 3.104510 15 H 4.435858 5.810684 6.372580 4.234754 3.649152 16 H 3.130551 4.101552 4.852644 3.438455 2.652953 11 12 13 14 15 11 C 0.000000 12 H 1.082973 0.000000 13 H 1.081113 1.806312 0.000000 14 C 1.327469 2.123972 2.125791 0.000000 15 H 2.125731 3.099914 2.523617 1.081142 0.000000 16 H 2.124212 2.515244 3.100119 1.082999 1.806217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933251 -1.503547 0.442239 2 6 0 -0.976677 1.505623 0.444856 3 6 0 -1.727001 0.724329 -0.335768 4 6 0 -1.743826 -0.743575 -0.298214 5 1 0 -0.975624 -2.582889 0.443402 6 1 0 -0.995293 2.584305 0.391084 7 1 0 -2.402219 1.164321 -1.076248 8 1 0 -2.496284 -1.202842 -0.946756 9 1 0 -0.170628 -1.106438 1.098874 10 1 0 -0.294465 1.128270 1.194585 11 6 0 2.487273 -0.656142 -0.176676 12 1 0 1.708002 -1.253459 -0.633599 13 1 0 3.281574 -1.250277 0.253318 14 6 0 2.465986 0.670894 -0.150296 15 1 0 3.241258 1.272520 0.303428 16 1 0 1.668653 1.261006 -0.584939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3288545 1.7048275 1.3101921 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2369343735 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000220 -0.001163 -0.000430 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712261900921E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063928 -0.000097128 -0.000016096 2 6 0.000001683 0.000122479 0.000140894 3 6 -0.000008807 -0.000109439 -0.000102587 4 6 0.000010211 0.000090605 0.000061111 5 1 0.000001792 -0.000016133 0.000032400 6 1 0.000048035 0.000015370 -0.000019906 7 1 0.000017005 0.000025857 -0.000038527 8 1 -0.000039750 -0.000025995 0.000022992 9 1 -0.000062845 -0.000000450 -0.000043733 10 1 -0.000049288 0.000011168 -0.000011282 11 6 -0.000137209 0.000148532 0.000023181 12 1 0.000108526 -0.000006506 -0.000061248 13 1 0.000048285 -0.000034560 0.000018773 14 6 -0.000028267 -0.000116009 -0.000124476 15 1 0.000044467 0.000031216 0.000026981 16 1 -0.000017764 -0.000039008 0.000091522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148532 RMS 0.000065480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122476 RMS 0.000036649 Search for a local minimum. Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -7.56D-06 DEPred=-6.87D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.0950D+00 4.2987D-01 Trust test= 1.10D+00 RLast= 1.43D-01 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00110 0.00762 0.01044 0.01366 Eigenvalues --- 0.01512 0.01903 0.02149 0.02229 0.02331 Eigenvalues --- 0.02560 0.02991 0.03372 0.03872 0.05256 Eigenvalues --- 0.06289 0.10145 0.12550 0.13060 0.14715 Eigenvalues --- 0.14901 0.16000 0.16000 0.16013 0.16040 Eigenvalues --- 0.16203 0.17438 0.21331 0.34296 0.34395 Eigenvalues --- 0.34578 0.35244 0.35392 0.35857 0.35867 Eigenvalues --- 0.35973 0.35989 0.36587 0.39715 0.56582 Eigenvalues --- 0.58083 0.60339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.76776880D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06062 0.12881 -0.41381 0.48553 -0.26115 Iteration 1 RMS(Cart)= 0.00882068 RMS(Int)= 0.00013623 Iteration 2 RMS(Cart)= 0.00004897 RMS(Int)= 0.00013141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52323 0.00006 -0.00006 0.00016 0.00011 2.52334 R2 2.04123 0.00002 0.00000 0.00004 0.00004 2.04128 R3 2.04445 -0.00007 0.00002 -0.00019 -0.00009 2.04436 R4 5.41009 0.00003 0.00329 0.00205 0.00519 5.41529 R5 2.52318 0.00012 -0.00006 0.00031 0.00021 2.52338 R6 2.04125 0.00002 0.00000 0.00004 0.00005 2.04129 R7 2.04397 -0.00004 0.00000 -0.00006 -0.00005 2.04392 R8 5.38426 -0.00004 0.00175 -0.00083 0.00085 5.38511 R9 2.77503 0.00004 0.00001 0.00010 0.00009 2.77512 R10 2.06821 0.00002 0.00001 0.00006 0.00007 2.06828 R11 2.06813 0.00003 0.00000 0.00007 0.00007 2.06820 R12 4.83723 0.00001 -0.02338 -0.00599 -0.02924 4.80799 R13 5.01335 0.00003 -0.01637 -0.00201 -0.01831 4.99504 R14 2.04652 -0.00004 0.00003 -0.00006 -0.00001 2.04652 R15 2.04301 0.00006 -0.00003 0.00016 0.00013 2.04314 R16 2.50855 -0.00010 -0.00009 -0.00002 -0.00010 2.50846 R17 2.04306 0.00006 -0.00003 0.00016 0.00013 2.04319 R18 2.04657 -0.00004 0.00003 0.00002 0.00004 2.04661 A1 2.14779 0.00004 -0.00011 0.00039 0.00003 2.14783 A2 2.15986 -0.00004 -0.00001 -0.00034 -0.00013 2.15974 A3 1.87754 -0.00003 0.00951 0.00244 0.01173 1.88927 A4 1.97553 0.00000 0.00012 -0.00005 0.00010 1.97562 A5 1.69500 0.00002 0.00215 0.00073 0.00273 1.69773 A6 2.14784 0.00005 -0.00015 0.00013 -0.00005 2.14779 A7 2.15982 -0.00004 0.00003 -0.00013 -0.00006 2.15976 A8 1.83402 -0.00006 0.00764 0.00101 0.00845 1.84247 A9 1.97552 -0.00001 0.00012 0.00000 0.00010 1.97563 A10 1.65464 -0.00001 0.00060 -0.00059 0.00002 1.65466 A11 2.18512 0.00000 0.00014 0.00013 0.00005 2.18517 A12 2.10251 -0.00002 -0.00008 -0.00014 -0.00011 2.10240 A13 1.99555 0.00002 -0.00005 0.00001 0.00006 1.99561 A14 2.18483 0.00004 0.00012 0.00023 0.00017 2.18500 A15 2.10268 -0.00004 -0.00007 -0.00017 -0.00015 2.10253 A16 1.99567 0.00000 -0.00005 -0.00006 -0.00002 1.99565 A17 1.97509 -0.00002 0.00011 -0.00002 0.00015 1.97524 A18 2.15103 0.00003 -0.00013 -0.00003 -0.00028 2.15075 A19 2.15707 -0.00002 0.00002 0.00005 0.00013 2.15720 A20 2.15734 -0.00003 0.00283 0.00009 0.00268 2.16003 A21 1.78325 -0.00001 0.00303 0.00040 0.00366 1.78691 A22 2.15691 -0.00001 0.00001 0.00000 0.00009 2.15700 A23 2.15141 0.00002 -0.00010 0.00005 -0.00021 2.15120 A24 1.97485 -0.00001 0.00009 -0.00005 0.00012 1.97498 A25 2.19601 0.00005 0.00460 0.00162 0.00603 2.20204 A26 1.82175 0.00006 0.00461 0.00161 0.00621 1.82796 D1 -3.14155 0.00000 -0.00093 0.00020 -0.00073 3.14090 D2 -0.00213 -0.00002 -0.00065 -0.00007 -0.00074 -0.00287 D3 -0.00029 0.00000 -0.00066 0.00014 -0.00061 -0.00089 D4 3.13914 -0.00002 -0.00038 -0.00012 -0.00062 3.13852 D5 -1.20119 0.00003 0.00900 0.00340 0.01265 -1.18854 D6 1.93823 0.00002 0.00928 0.00314 0.01263 1.95087 D7 1.81211 -0.00003 -0.00361 -0.00138 -0.00543 1.80667 D8 -2.23636 0.00002 0.00022 0.00042 0.00087 -2.23550 D9 -3.13613 -0.00003 0.00118 -0.00010 0.00106 -3.13507 D10 0.00157 -0.00003 0.00066 -0.00013 0.00055 0.00212 D11 0.00100 0.00000 0.00072 -0.00004 0.00072 0.00172 D12 3.13871 0.00000 0.00020 -0.00007 0.00021 3.13891 D13 1.29361 0.00000 -0.00504 -0.00017 -0.00536 1.28825 D14 -1.85187 0.00000 -0.00557 -0.00020 -0.00587 -1.85774 D15 -1.79916 0.00004 0.00401 0.00104 0.00534 -1.79382 D16 2.28261 0.00001 0.00198 0.00083 0.00281 2.28541 D17 -0.10209 -0.00006 -0.00436 -0.00335 -0.00768 -0.10977 D18 3.04156 -0.00005 -0.00462 -0.00310 -0.00767 3.03389 D19 3.04318 -0.00006 -0.00386 -0.00332 -0.00720 3.03598 D20 -0.09636 -0.00005 -0.00413 -0.00307 -0.00718 -0.10354 D21 1.92089 0.00001 0.00408 0.00134 0.00528 1.92617 D22 1.81654 0.00002 0.00404 0.00153 0.00581 1.82235 D23 -1.22152 -0.00001 0.00383 0.00154 0.00522 -1.21631 D24 -1.32588 0.00000 0.00379 0.00173 0.00575 -1.32013 D25 -3.14056 0.00003 0.00027 -0.00021 0.00009 -3.14047 D26 -0.00181 0.00004 -0.00010 -0.00019 -0.00022 -0.00203 D27 0.00012 0.00001 -0.00001 0.00001 0.00002 0.00014 D28 3.13887 0.00002 -0.00038 0.00003 -0.00029 3.13858 D29 1.25098 0.00001 -0.00233 0.00034 -0.00191 1.24907 D30 1.37064 0.00002 -0.00152 0.00061 -0.00099 1.36965 D31 -1.89319 0.00002 -0.00265 0.00036 -0.00220 -1.89538 D32 -1.77353 0.00003 -0.00185 0.00063 -0.00127 -1.77480 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.033728 0.001800 NO RMS Displacement 0.008807 0.001200 NO Predicted change in Energy=-7.375699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893284 -1.498206 0.511964 2 6 0 -0.914915 1.511873 0.527910 3 6 0 -1.735828 0.738257 -0.186717 4 6 0 -1.762199 -0.729559 -0.149234 5 1 0 -0.945514 -2.577129 0.516415 6 1 0 -0.929354 2.590809 0.477562 7 1 0 -2.468124 1.185376 -0.866222 8 1 0 -2.575705 -1.180998 -0.725620 9 1 0 -0.069190 -1.109103 1.094910 10 1 0 -0.174229 1.127388 1.215951 11 6 0 2.480385 -0.674132 -0.367400 12 1 0 1.662621 -1.263991 -0.762563 13 1 0 3.303064 -1.275533 -0.006189 14 6 0 2.469927 0.652798 -0.332962 15 1 0 3.283360 1.247383 0.059230 16 1 0 1.643788 1.249889 -0.698896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010199 0.000000 3 C 2.489940 1.335317 0.000000 4 C 1.335296 2.490066 1.468531 0.000000 5 H 1.080196 4.089133 3.480055 2.126871 0.000000 6 H 4.089318 1.080207 2.126880 3.480136 5.168110 7 H 3.403105 2.112501 1.094485 2.163186 4.287945 8 H 2.112528 3.403103 2.163180 1.094445 2.479790 9 H 1.081831 2.811806 2.798748 2.135001 1.804910 10 H 2.811829 1.081594 2.134829 2.798863 3.848075 11 C 3.582460 4.136213 4.450162 4.248551 4.017375 12 H 2.865646 4.001804 3.986234 3.520112 3.187865 13 H 4.234076 5.083920 5.429399 5.096611 4.474112 14 C 4.080675 3.596702 4.209165 4.455958 4.776935 15 H 5.018723 4.232627 5.050936 5.423046 5.720077 16 H 3.931278 2.849676 3.456285 3.977574 4.777817 6 7 8 9 10 6 H 0.000000 7 H 2.479680 0.000000 8 H 4.287732 2.372987 0.000000 9 H 3.848422 3.855587 3.098728 0.000000 10 H 1.804725 3.098510 3.855571 2.242226 0.000000 11 C 4.795844 5.309833 5.094044 2.971174 3.577632 12 H 4.807882 4.803457 4.239300 2.544281 3.606554 13 H 5.752910 6.332640 5.923381 3.551368 4.399911 14 C 3.995991 4.995232 5.382879 3.404442 3.100956 15 H 4.441481 5.825793 6.390749 4.226730 3.647921 16 H 3.131003 4.115821 4.869708 3.422992 2.643262 11 12 13 14 15 11 C 0.000000 12 H 1.082970 0.000000 13 H 1.081183 1.806457 0.000000 14 C 1.327418 2.123766 2.125878 0.000000 15 H 2.125795 3.099861 2.523841 1.081212 0.000000 16 H 2.124062 2.514757 3.100128 1.083019 1.806365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931520 -1.503821 0.437694 2 6 0 -0.977514 1.506025 0.440759 3 6 0 -1.733773 0.723694 -0.333258 4 6 0 -1.751704 -0.744163 -0.292533 5 1 0 -0.975628 -2.583108 0.442021 6 1 0 -0.996261 2.584651 0.385443 7 1 0 -2.413849 1.162868 -1.069818 8 1 0 -2.513919 -1.203843 -0.929347 9 1 0 -0.158785 -1.106370 1.082110 10 1 0 -0.290226 1.129576 1.186257 11 6 0 2.494355 -0.655610 -0.177074 12 1 0 1.714727 -1.253181 -0.633048 13 1 0 3.290724 -1.249321 0.249845 14 6 0 2.471007 0.671295 -0.148471 15 1 0 3.246516 1.273548 0.304184 16 1 0 1.671593 1.260654 -0.580355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3380596 1.6973355 1.3047567 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1870954248 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 -0.000363 -0.000167 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712250168060E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011017 -0.000027790 -0.000060753 2 6 -0.000101238 0.000025821 0.000064890 3 6 0.000079271 -0.000055088 -0.000032918 4 6 0.000045825 0.000063793 0.000082456 5 1 0.000010991 0.000001162 0.000013518 6 1 0.000061225 -0.000004309 -0.000035145 7 1 0.000026928 0.000006680 -0.000025900 8 1 -0.000036978 -0.000008122 0.000037838 9 1 -0.000047819 0.000006419 -0.000011012 10 1 -0.000055856 0.000009144 0.000007957 11 6 -0.000121701 0.000074756 0.000035151 12 1 0.000126588 -0.000036903 -0.000073782 13 1 0.000018390 -0.000013880 0.000008925 14 6 -0.000004947 -0.000033853 -0.000126660 15 1 0.000015004 0.000012978 0.000017029 16 1 -0.000004665 -0.000020807 0.000098407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126660 RMS 0.000052345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065132 RMS 0.000028312 Search for a local minimum. Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.17D-06 DEPred=-7.38D-07 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.0950D+00 1.4504D-01 Trust test= 1.59D+00 RLast= 4.83D-02 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00102 0.00704 0.00850 0.01376 Eigenvalues --- 0.01482 0.01831 0.02151 0.02229 0.02319 Eigenvalues --- 0.02620 0.02989 0.03444 0.03843 0.04783 Eigenvalues --- 0.06267 0.09940 0.12499 0.12855 0.14711 Eigenvalues --- 0.14895 0.15990 0.16000 0.16005 0.16019 Eigenvalues --- 0.16113 0.17639 0.21222 0.34296 0.34410 Eigenvalues --- 0.34585 0.35198 0.35350 0.35867 0.35897 Eigenvalues --- 0.35973 0.36258 0.36705 0.38744 0.56638 Eigenvalues --- 0.60248 0.62535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.97885938D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.36876 -1.36356 0.03114 -0.15510 0.11876 Iteration 1 RMS(Cart)= 0.01547255 RMS(Int)= 0.00011259 Iteration 2 RMS(Cart)= 0.00014313 RMS(Int)= 0.00002248 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52334 -0.00003 0.00014 -0.00011 0.00002 2.52336 R2 2.04128 0.00000 0.00007 -0.00003 0.00004 2.04131 R3 2.04436 -0.00004 -0.00016 -0.00013 -0.00028 2.04408 R4 5.41529 0.00003 0.01098 0.00865 0.01961 5.43490 R5 2.52338 -0.00003 0.00027 -0.00012 0.00015 2.52353 R6 2.04129 0.00000 0.00007 -0.00003 0.00004 2.04134 R7 2.04392 -0.00003 -0.00010 -0.00007 -0.00017 2.04374 R8 5.38511 -0.00004 0.00526 0.00236 0.00764 5.39274 R9 2.77512 -0.00002 0.00011 -0.00024 -0.00013 2.77499 R10 2.06828 0.00000 0.00012 -0.00002 0.00010 2.06838 R11 2.06820 0.00001 0.00013 0.00003 0.00017 2.06837 R12 4.80799 0.00002 -0.02825 -0.01268 -0.04091 4.76708 R13 4.99504 0.00004 -0.01580 -0.00351 -0.01933 4.97571 R14 2.04652 -0.00004 -0.00005 -0.00010 -0.00015 2.04637 R15 2.04314 0.00002 0.00018 0.00012 0.00030 2.04344 R16 2.50846 -0.00004 -0.00017 0.00005 -0.00011 2.50835 R17 2.04319 0.00002 0.00018 0.00012 0.00030 2.04350 R18 2.04661 -0.00005 0.00001 -0.00004 -0.00003 2.04658 A1 2.14783 0.00003 -0.00003 0.00026 0.00023 2.14806 A2 2.15974 -0.00003 -0.00016 -0.00026 -0.00044 2.15930 A3 1.88927 -0.00001 0.01237 0.00721 0.01961 1.90887 A4 1.97562 0.00000 0.00019 0.00000 0.00021 1.97583 A5 1.69773 0.00000 0.00407 0.00138 0.00544 1.70317 A6 2.14779 0.00004 -0.00015 0.00000 -0.00013 2.14766 A7 2.15976 -0.00003 -0.00005 -0.00011 -0.00018 2.15958 A8 1.84247 -0.00004 0.00850 0.00401 0.01254 1.85501 A9 1.97563 -0.00001 0.00020 0.00010 0.00031 1.97594 A10 1.65466 -0.00003 0.00089 -0.00144 -0.00052 1.65414 A11 2.18517 0.00001 0.00024 0.00007 0.00034 2.18551 A12 2.10240 -0.00001 -0.00026 -0.00009 -0.00036 2.10204 A13 1.99561 0.00001 0.00001 0.00002 0.00002 1.99563 A14 2.18500 0.00004 0.00042 0.00013 0.00058 2.18558 A15 2.10253 -0.00002 -0.00031 -0.00008 -0.00040 2.10213 A16 1.99565 -0.00001 -0.00011 -0.00005 -0.00018 1.99547 A17 1.97524 -0.00001 0.00025 -0.00012 0.00011 1.97534 A18 2.15075 0.00003 -0.00043 0.00018 -0.00019 2.15056 A19 2.15720 -0.00001 0.00018 -0.00007 0.00009 2.15728 A20 2.16003 -0.00005 0.00244 0.00066 0.00312 2.16315 A21 1.78691 -0.00004 0.00420 0.00178 0.00599 1.79290 A22 2.15700 0.00000 0.00013 -0.00011 -0.00001 2.15699 A23 2.15120 0.00001 -0.00035 0.00026 -0.00002 2.15118 A24 1.97498 0.00000 0.00022 -0.00016 0.00003 1.97501 A25 2.20204 0.00004 0.00648 0.00407 0.01058 2.21261 A26 1.82796 0.00005 0.00711 0.00438 0.01147 1.83942 D1 3.14090 0.00000 -0.00185 0.00046 -0.00139 3.13951 D2 -0.00287 -0.00001 -0.00147 0.00023 -0.00124 -0.00411 D3 -0.00089 0.00000 -0.00145 0.00043 -0.00104 -0.00193 D4 3.13852 -0.00001 -0.00106 0.00020 -0.00088 3.13763 D5 -1.18854 0.00002 0.01424 0.00849 0.02274 -1.16580 D6 1.95087 0.00001 0.01463 0.00826 0.02289 1.97376 D7 1.80667 -0.00003 -0.00630 -0.00417 -0.01041 1.79627 D8 -2.23550 0.00000 0.00151 -0.00009 0.00144 -2.23406 D9 -3.13507 -0.00004 0.00224 -0.00006 0.00217 -3.13290 D10 0.00212 -0.00004 0.00122 -0.00033 0.00089 0.00301 D11 0.00172 0.00000 0.00160 -0.00036 0.00123 0.00294 D12 3.13891 -0.00001 0.00058 -0.00063 -0.00006 3.13885 D13 1.28825 0.00002 -0.00545 -0.00126 -0.00670 1.28155 D14 -1.85774 0.00001 -0.00646 -0.00153 -0.00799 -1.86572 D15 -1.79382 0.00004 0.00595 0.00316 0.00902 -1.78480 D16 2.28541 0.00002 0.00294 0.00250 0.00544 2.29086 D17 -0.10977 -0.00007 -0.00913 -0.00737 -0.01652 -0.12629 D18 3.03389 -0.00006 -0.00950 -0.00716 -0.01666 3.01723 D19 3.03598 -0.00006 -0.00817 -0.00712 -0.01530 3.02068 D20 -0.10354 -0.00005 -0.00854 -0.00690 -0.01545 -0.11899 D21 1.92617 0.00002 0.00565 0.00437 0.01005 1.93622 D22 1.82235 0.00002 0.00656 0.00463 0.01116 1.83350 D23 -1.21631 0.00000 0.00553 0.00451 0.01007 -1.20624 D24 -1.32013 0.00001 0.00644 0.00477 0.01118 -1.30895 D25 -3.14047 0.00002 0.00015 -0.00018 -0.00003 -3.14050 D26 -0.00203 0.00004 -0.00027 -0.00019 -0.00046 -0.00249 D27 0.00014 0.00001 0.00003 -0.00003 -0.00001 0.00013 D28 3.13858 0.00003 -0.00040 -0.00004 -0.00044 3.13814 D29 1.24907 0.00000 -0.00141 -0.00059 -0.00203 1.24704 D30 1.36965 0.00001 -0.00052 0.00009 -0.00040 1.36925 D31 -1.89538 0.00002 -0.00179 -0.00059 -0.00242 -1.89780 D32 -1.77480 0.00003 -0.00091 0.00009 -0.00079 -1.77559 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.058384 0.001800 NO RMS Displacement 0.015439 0.001200 NO Predicted change in Energy=-1.714054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895507 -1.498509 0.502099 2 6 0 -0.919654 1.513282 0.520586 3 6 0 -1.746672 0.738405 -0.185735 4 6 0 -1.776489 -0.729103 -0.142050 5 1 0 -0.951807 -2.577206 0.512681 6 1 0 -0.933385 2.592094 0.467012 7 1 0 -2.482780 1.184662 -0.861762 8 1 0 -2.604321 -1.180105 -0.698192 9 1 0 -0.056881 -1.109931 1.064014 10 1 0 -0.175062 1.129908 1.204877 11 6 0 2.494512 -0.674827 -0.364583 12 1 0 1.677740 -1.265070 -0.761004 13 1 0 3.319460 -1.275621 -0.007085 14 6 0 2.480440 0.651856 -0.324566 15 1 0 3.292932 1.247122 0.068982 16 1 0 1.652276 1.248169 -0.687134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011945 0.000000 3 C 2.490257 1.335396 0.000000 4 C 1.335306 2.490290 1.468461 0.000000 5 H 1.080217 4.090622 3.480354 2.127030 0.000000 6 H 4.090929 1.080229 2.126894 3.480249 5.169534 7 H 3.402787 2.112402 1.094538 2.163176 4.287729 8 H 2.112374 3.402625 2.163066 1.094533 2.479699 9 H 1.081682 2.814417 2.798859 2.134637 1.804925 10 H 2.814518 1.081502 2.134721 2.799054 3.850345 11 C 3.594693 4.150648 4.474020 4.277139 4.033082 12 H 2.876026 4.013498 4.008921 3.549938 3.202887 13 H 4.251458 5.101618 5.454715 5.126948 4.495331 14 C 4.087110 3.607905 4.230277 4.479041 4.786245 15 H 5.026839 4.245076 5.071616 5.445093 5.730633 16 H 3.930612 2.853716 3.473343 3.995391 4.780616 6 7 8 9 10 6 H 0.000000 7 H 2.479341 0.000000 8 H 4.287098 2.373531 0.000000 9 H 3.850930 3.854706 3.098346 0.000000 10 H 1.804851 3.098315 3.854754 2.247374 0.000000 11 C 4.807785 5.336508 5.134656 2.956317 3.584257 12 H 4.817023 4.829210 4.283364 2.522631 3.610191 13 H 5.768074 6.359989 5.964724 3.546038 4.412154 14 C 4.005661 5.020559 5.417607 3.386746 3.101519 15 H 4.452991 5.850559 6.423206 4.215096 3.651162 16 H 3.134299 4.139229 4.900536 3.398290 2.633032 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081341 1.806585 0.000000 14 C 1.327361 2.123538 2.126010 0.000000 15 H 2.125874 3.099812 2.524029 1.081372 0.000000 16 H 2.123985 2.514453 3.100239 1.083005 1.806506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930300 -1.504590 0.430032 2 6 0 -0.981000 1.506925 0.434115 3 6 0 -1.744961 0.722446 -0.330241 4 6 0 -1.765752 -0.745104 -0.282877 5 1 0 -0.978213 -2.583691 0.440749 6 1 0 -0.999616 2.585383 0.375169 7 1 0 -2.430823 1.159942 -1.062500 8 1 0 -2.544740 -1.205203 -0.898904 9 1 0 -0.140469 -1.106799 1.052901 10 1 0 -0.287838 1.132411 1.175002 11 6 0 2.509141 -0.654606 -0.177913 12 1 0 1.730108 -1.253286 -0.633264 13 1 0 3.309276 -1.246976 0.244199 14 6 0 2.480940 0.672037 -0.144598 15 1 0 3.255883 1.275693 0.307539 16 1 0 1.678025 1.259881 -0.571993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3518728 1.6822746 1.2942114 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0785788374 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000441 -0.000312 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712220313071E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068864 0.000061964 -0.000074751 2 6 -0.000204210 -0.000084643 0.000022714 3 6 0.000134755 0.000073420 0.000008437 4 6 -0.000003364 -0.000055174 0.000060400 5 1 0.000024069 0.000023636 -0.000027685 6 1 0.000098867 -0.000022315 -0.000060704 7 1 0.000032603 -0.000020183 -0.000031866 8 1 -0.000036009 0.000017331 0.000049863 9 1 0.000028933 0.000018212 0.000059456 10 1 -0.000036113 0.000008866 0.000049859 11 6 -0.000071165 -0.000006962 0.000079135 12 1 0.000127010 -0.000084270 -0.000107228 13 1 -0.000040230 0.000029538 -0.000013028 14 6 0.000062921 0.000071563 -0.000111815 15 1 -0.000041798 -0.000025349 -0.000007895 16 1 -0.000007407 -0.000005633 0.000105108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204210 RMS 0.000065957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136438 RMS 0.000037563 Search for a local minimum. Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.99D-06 DEPred=-1.71D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 1.0950D+00 2.3665D-01 Trust test= 1.74D+00 RLast= 7.89D-02 DXMaxT set to 6.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00090 0.00489 0.00785 0.01373 Eigenvalues --- 0.01434 0.01796 0.02151 0.02212 0.02304 Eigenvalues --- 0.02583 0.02988 0.03385 0.03822 0.04372 Eigenvalues --- 0.06489 0.09768 0.12432 0.12947 0.14879 Eigenvalues --- 0.14941 0.15985 0.16000 0.16004 0.16018 Eigenvalues --- 0.16236 0.18433 0.21209 0.34294 0.34421 Eigenvalues --- 0.34598 0.35215 0.35566 0.35867 0.35934 Eigenvalues --- 0.35975 0.36204 0.37941 0.39532 0.56707 Eigenvalues --- 0.60436 0.66369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.44391076D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.21413 0.60652 -1.79509 -0.07490 0.04935 Iteration 1 RMS(Cart)= 0.04791771 RMS(Int)= 0.00123613 Iteration 2 RMS(Cart)= 0.00140805 RMS(Int)= 0.00060669 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00060669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52336 -0.00006 0.00023 -0.00014 0.00012 2.52349 R2 2.04131 -0.00003 0.00013 -0.00005 0.00007 2.04139 R3 2.04408 0.00005 -0.00051 -0.00019 -0.00007 2.04402 R4 5.43490 0.00003 0.03336 0.02771 0.05991 5.49481 R5 2.52353 -0.00014 0.00057 -0.00016 0.00020 2.52373 R6 2.04134 -0.00002 0.00014 -0.00003 0.00011 2.04144 R7 2.04374 0.00001 -0.00032 -0.00017 -0.00053 2.04321 R8 5.39274 -0.00005 0.01108 0.00941 0.02026 5.41301 R9 2.77499 -0.00002 -0.00001 -0.00037 -0.00053 2.77445 R10 2.06838 -0.00001 0.00025 0.00007 0.00033 2.06870 R11 2.06837 -0.00001 0.00035 0.00019 0.00054 2.06890 R12 4.76708 0.00003 -0.09892 -0.02865 -0.12643 4.64065 R13 4.97571 0.00005 -0.05386 -0.00326 -0.05688 4.91883 R14 2.04637 -0.00002 -0.00022 -0.00035 -0.00037 2.04600 R15 2.04344 -0.00005 0.00065 0.00030 0.00095 2.04439 R16 2.50835 0.00002 -0.00029 -0.00003 -0.00016 2.50818 R17 2.04350 -0.00005 0.00066 0.00031 0.00097 2.04446 R18 2.04658 -0.00006 0.00000 -0.00024 -0.00027 2.04631 A1 2.14806 -0.00001 0.00034 0.00025 -0.00077 2.14729 A2 2.15930 0.00002 -0.00075 -0.00031 0.00010 2.15940 A3 1.90887 0.00002 0.04381 0.01809 0.06094 1.96981 A4 1.97583 -0.00001 0.00041 0.00005 0.00066 1.97649 A5 1.70317 -0.00003 0.01117 0.00433 0.01462 1.71779 A6 2.14766 0.00003 -0.00023 -0.00014 -0.00029 2.14736 A7 2.15958 -0.00001 -0.00033 -0.00011 -0.00043 2.15914 A8 1.85501 -0.00001 0.02952 0.00904 0.03785 1.89286 A9 1.97594 -0.00002 0.00055 0.00025 0.00072 1.97666 A10 1.65414 -0.00008 -0.00079 -0.00354 -0.00407 1.65007 A11 2.18551 -0.00001 0.00048 0.00016 -0.00027 2.18524 A12 2.10204 0.00002 -0.00065 -0.00021 -0.00040 2.10164 A13 1.99563 -0.00001 0.00015 0.00004 0.00065 1.99628 A14 2.18558 -0.00001 0.00101 0.00034 0.00058 2.18616 A15 2.10213 0.00002 -0.00077 -0.00021 -0.00059 2.10154 A16 1.99547 -0.00001 -0.00024 -0.00013 0.00001 1.99548 A17 1.97534 -0.00001 0.00035 -0.00025 0.00013 1.97548 A18 2.15056 0.00003 -0.00066 0.00046 -0.00026 2.15030 A19 2.15728 -0.00001 0.00031 -0.00022 0.00013 2.15741 A20 2.16315 -0.00008 0.00823 0.00080 0.00812 2.17127 A21 1.79290 -0.00008 0.01353 0.00446 0.01930 1.81219 A22 2.15699 0.00000 0.00012 -0.00028 -0.00001 2.15698 A23 2.15118 0.00000 -0.00034 0.00062 -0.00003 2.15115 A24 1.97501 0.00000 0.00022 -0.00033 0.00004 1.97505 A25 2.21261 0.00004 0.02314 0.01052 0.03302 2.24564 A26 1.83942 0.00003 0.02460 0.01158 0.03590 1.87532 D1 3.13951 0.00002 -0.00279 0.00086 -0.00186 3.13765 D2 -0.00411 0.00001 -0.00271 0.00039 -0.00240 -0.00651 D3 -0.00193 0.00001 -0.00221 0.00051 -0.00246 -0.00439 D4 3.13763 0.00000 -0.00214 0.00004 -0.00300 3.13463 D5 -1.16580 0.00000 0.04935 0.02252 0.07326 -1.09254 D6 1.97376 -0.00002 0.04942 0.02205 0.07272 2.04648 D7 1.79627 0.00001 -0.02212 -0.01107 -0.03496 1.76130 D8 -2.23406 -0.00001 0.00320 -0.00008 0.00438 -2.22969 D9 -3.13290 -0.00006 0.00429 0.00036 0.00447 -3.12843 D10 0.00301 -0.00006 0.00191 -0.00051 0.00142 0.00443 D11 0.00294 -0.00001 0.00262 -0.00039 0.00233 0.00527 D12 3.13885 -0.00001 0.00024 -0.00126 -0.00071 3.13814 D13 1.28155 0.00004 -0.01714 -0.00196 -0.01970 1.26185 D14 -1.86572 0.00003 -0.01952 -0.00282 -0.02274 -1.88846 D15 -1.78480 0.00002 0.02016 0.00757 0.02842 -1.75638 D16 2.29086 0.00002 0.01150 0.00633 0.01788 2.30874 D17 -0.12629 -0.00008 -0.03342 -0.02077 -0.05411 -0.18039 D18 3.01723 -0.00006 -0.03349 -0.02033 -0.05359 2.96363 D19 3.02068 -0.00007 -0.03117 -0.01995 -0.05123 2.96946 D20 -0.11899 -0.00006 -0.03124 -0.01951 -0.05071 -0.16970 D21 1.93622 0.00003 0.02129 0.01139 0.03208 1.96830 D22 1.83350 0.00002 0.02359 0.01225 0.03685 1.87035 D23 -1.20624 0.00002 0.02124 0.01169 0.03228 -1.17396 D24 -1.30895 0.00002 0.02354 0.01255 0.03705 -1.27190 D25 -3.14050 0.00001 0.00008 -0.00037 -0.00011 -3.14061 D26 -0.00249 0.00005 -0.00094 -0.00041 -0.00102 -0.00351 D27 0.00013 0.00001 0.00003 -0.00004 0.00011 0.00025 D28 3.13814 0.00004 -0.00099 -0.00008 -0.00080 3.13734 D29 1.24704 -0.00001 -0.00566 -0.00045 -0.00598 1.24106 D30 1.36925 -0.00001 -0.00211 0.00125 -0.00094 1.36831 D31 -1.89780 0.00002 -0.00659 -0.00048 -0.00680 -1.90460 D32 -1.77559 0.00002 -0.00304 0.00121 -0.00177 -1.77736 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.187737 0.001800 NO RMS Displacement 0.047610 0.001200 NO Predicted change in Energy=-4.745523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902089 -1.498270 0.470930 2 6 0 -0.933907 1.516802 0.498037 3 6 0 -1.779262 0.738949 -0.183049 4 6 0 -1.819412 -0.727254 -0.118368 5 1 0 -0.969548 -2.576020 0.500172 6 1 0 -0.943056 2.595070 0.432695 7 1 0 -2.525471 1.182421 -0.850055 8 1 0 -2.689007 -1.176775 -0.608631 9 1 0 -0.020546 -1.112181 0.964668 10 1 0 -0.179388 1.136408 1.172606 11 6 0 2.536858 -0.677004 -0.356071 12 1 0 1.723762 -1.269064 -0.756778 13 1 0 3.369126 -1.275284 -0.009989 14 6 0 2.510793 0.648751 -0.298185 15 1 0 3.319903 1.246441 0.100035 16 1 0 1.676047 1.242132 -0.649878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.015362 0.000000 3 C 2.490436 1.335500 0.000000 4 C 1.335372 2.489952 1.468178 0.000000 5 H 1.080255 4.092978 3.480150 2.126686 0.000000 6 H 4.093724 1.080285 2.126868 3.479871 5.171598 7 H 3.400952 2.112401 1.094711 2.163503 4.286011 8 H 2.112318 3.400066 2.163043 1.094817 2.478684 9 H 1.081646 2.821972 2.799467 2.134725 1.805321 10 H 2.820669 1.081222 2.134332 2.798129 3.854691 11 C 3.631083 4.193864 4.545739 4.363039 4.078517 12 H 2.907730 4.049545 4.078290 3.640769 3.246841 13 H 4.303984 5.154603 5.531092 5.218525 4.558099 14 C 4.104754 3.640528 4.292547 4.547131 4.811372 15 H 5.049379 4.280935 5.132170 5.509603 5.759402 16 H 3.925914 2.864439 3.522822 4.047124 4.785402 6 7 8 9 10 6 H 0.000000 7 H 2.478923 0.000000 8 H 4.284801 2.377149 0.000000 9 H 3.857166 3.851372 3.098407 0.000000 10 H 1.805091 3.097964 3.849911 2.263763 0.000000 11 C 4.841324 5.415593 5.255780 2.911022 3.606010 12 H 4.843376 4.906573 4.416220 2.455727 3.623644 13 H 5.811241 6.441451 6.088436 3.530784 4.450476 14 C 4.031304 5.094440 5.519678 3.332170 3.104530 15 H 4.483557 5.922429 6.517760 4.179628 3.661633 16 H 3.140399 4.206707 4.990642 3.320840 2.602934 11 12 13 14 15 11 C 0.000000 12 H 1.082694 0.000000 13 H 1.081842 1.806918 0.000000 14 C 1.327274 2.123144 2.126430 0.000000 15 H 2.126225 3.099929 2.524605 1.081883 0.000000 16 H 2.123770 2.513923 3.100542 1.082862 1.806835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926442 -1.505983 0.405131 2 6 0 -0.991793 1.508660 0.413251 3 6 0 -1.778369 0.718422 -0.321856 4 6 0 -1.807604 -0.747806 -0.252089 5 1 0 -0.984478 -2.584252 0.435462 6 1 0 -1.007606 2.586440 0.341467 7 1 0 -2.479893 1.150570 -1.042622 8 1 0 -2.635375 -1.209089 -0.800394 9 1 0 -0.086335 -1.107982 0.958100 10 1 0 -0.283181 1.139712 1.141803 11 6 0 2.553773 -0.651313 -0.180025 12 1 0 1.777487 -1.254084 -0.634199 13 1 0 3.365574 -1.238851 0.227602 14 6 0 2.509727 0.674341 -0.131462 15 1 0 3.282155 1.282686 0.319918 16 1 0 1.695904 1.256925 -0.544835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977054 1.6385289 1.2637857 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7690676872 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000474 -0.001178 -0.000985 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712138197242E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202731 0.000213423 -0.000188016 2 6 -0.000414915 -0.000197584 -0.000061143 3 6 0.000216039 0.000413669 0.000035596 4 6 -0.000050441 -0.000397101 0.000072018 5 1 0.000096696 0.000029525 -0.000048577 6 1 0.000173299 -0.000060229 -0.000104635 7 1 0.000073647 -0.000119137 -0.000023817 8 1 0.000009386 0.000108883 0.000120478 9 1 0.000019979 0.000039859 0.000126653 10 1 0.000030477 -0.000000008 0.000175597 11 6 0.000107855 -0.000164302 0.000219351 12 1 0.000144357 -0.000184295 -0.000200381 13 1 -0.000220983 0.000167049 -0.000088048 14 6 0.000281708 0.000249469 -0.000037750 15 1 -0.000218017 -0.000160262 -0.000091906 16 1 -0.000046354 0.000061044 0.000094579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414915 RMS 0.000169603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290551 RMS 0.000087141 Search for a local minimum. Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -8.21D-06 DEPred=-4.75D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.0950D+00 7.4269D-01 Trust test= 1.73D+00 RLast= 2.48D-01 DXMaxT set to 7.43D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00088 0.00456 0.00764 0.01379 Eigenvalues --- 0.01427 0.01800 0.02152 0.02201 0.02362 Eigenvalues --- 0.02687 0.02980 0.03276 0.03703 0.04194 Eigenvalues --- 0.06691 0.09605 0.12489 0.12980 0.14818 Eigenvalues --- 0.14897 0.16000 0.16001 0.16012 0.16029 Eigenvalues --- 0.16428 0.18880 0.21305 0.34300 0.34397 Eigenvalues --- 0.34605 0.35027 0.35471 0.35867 0.35960 Eigenvalues --- 0.35978 0.36525 0.38599 0.43574 0.56707 Eigenvalues --- 0.60506 0.71001 Eigenvalue 1 is 4.73D-05 Eigenvector: R12 D5 D6 A3 R4 1 -0.49886 0.30250 0.29897 0.23888 0.23845 D17 D18 D19 D20 R13 1 -0.22933 -0.22599 -0.21901 -0.21567 -0.21540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.42120452D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.60452 5.61743 -0.20526 -2.68933 -0.11831 Iteration 1 RMS(Cart)= 0.03596574 RMS(Int)= 0.00105419 Iteration 2 RMS(Cart)= 0.00080857 RMS(Int)= 0.00084320 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00084320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52349 -0.00020 0.00005 0.00006 0.00015 2.52364 R2 2.04139 -0.00004 0.00005 -0.00020 -0.00015 2.04123 R3 2.04402 0.00008 -0.00090 0.00047 0.00031 2.04432 R4 5.49481 0.00004 -0.08097 0.02546 -0.05697 5.43785 R5 2.52373 -0.00027 0.00052 -0.00049 -0.00026 2.52347 R6 2.04144 -0.00006 -0.00002 -0.00002 -0.00003 2.04141 R7 2.04321 0.00013 0.00071 -0.00066 0.00000 2.04322 R8 5.41301 -0.00008 -0.02689 0.00739 -0.01982 5.39318 R9 2.77445 0.00010 0.00123 -0.00133 -0.00032 2.77413 R10 2.06870 -0.00008 -0.00036 0.00034 -0.00002 2.06868 R11 2.06890 -0.00011 -0.00069 0.00062 -0.00006 2.06884 R12 4.64065 0.00006 0.11336 -0.03343 0.08136 4.72201 R13 4.91883 0.00008 0.03123 -0.00650 0.02506 4.94389 R14 2.04600 0.00004 0.00055 -0.00051 0.00032 2.04632 R15 2.04439 -0.00029 -0.00122 0.00111 -0.00010 2.04428 R16 2.50818 0.00009 -0.00013 0.00006 0.00014 2.50833 R17 2.04446 -0.00029 -0.00125 0.00114 -0.00011 2.04436 R18 2.04631 -0.00002 0.00077 -0.00059 0.00015 2.04646 A1 2.14729 0.00002 0.00267 -0.00126 -0.00051 2.14678 A2 2.15940 0.00002 -0.00191 0.00094 0.00060 2.16001 A3 1.96981 0.00007 -0.06282 0.01855 -0.04557 1.92424 A4 1.97649 -0.00004 -0.00076 0.00031 -0.00009 1.97639 A5 1.71779 -0.00010 -0.01266 0.00382 -0.01012 1.70767 A6 2.14736 0.00003 0.00014 0.00006 0.00016 2.14752 A7 2.15914 0.00003 0.00043 -0.00050 0.00004 2.15918 A8 1.89286 0.00001 -0.03410 0.00957 -0.02552 1.86734 A9 1.97666 -0.00006 -0.00056 0.00044 -0.00019 1.97647 A10 1.65007 -0.00015 0.00974 -0.00399 0.00600 1.65606 A11 2.18524 0.00000 0.00192 -0.00065 0.00003 2.18526 A12 2.10164 0.00009 -0.00037 -0.00040 -0.00016 2.10148 A13 1.99628 -0.00009 -0.00152 0.00104 0.00014 1.99642 A14 2.18616 -0.00007 0.00077 0.00009 -0.00013 2.18603 A15 2.10154 0.00010 -0.00009 -0.00044 -0.00003 2.10151 A16 1.99548 -0.00003 -0.00067 0.00034 0.00017 1.99564 A17 1.97548 -0.00001 0.00050 -0.00042 0.00012 1.97560 A18 2.15030 0.00004 -0.00089 0.00068 -0.00032 2.14998 A19 2.15741 -0.00003 0.00039 -0.00025 0.00019 2.15760 A20 2.17127 -0.00011 -0.00313 0.00064 -0.00379 2.16747 A21 1.81219 -0.00013 -0.02066 0.00536 -0.01346 1.79873 A22 2.15698 0.00000 0.00035 -0.00016 0.00040 2.15738 A23 2.15115 -0.00001 -0.00080 0.00058 -0.00063 2.15052 A24 1.97505 0.00001 0.00045 -0.00042 0.00024 1.97528 A25 2.24564 0.00002 -0.03523 0.01100 -0.02521 2.22042 A26 1.87532 -0.00001 -0.03950 0.01209 -0.02773 1.84759 D1 3.13765 0.00005 -0.00224 0.00179 -0.00040 3.13726 D2 -0.00651 0.00003 -0.00009 0.00089 0.00062 -0.00589 D3 -0.00439 0.00005 0.00093 -0.00073 -0.00077 -0.00516 D4 3.13463 0.00003 0.00309 -0.00163 0.00025 3.13488 D5 -1.09254 -0.00002 -0.08277 0.02400 -0.05683 -1.14937 D6 2.04648 -0.00004 -0.08062 0.02310 -0.05581 1.99067 D7 1.76130 0.00001 0.04290 -0.01267 0.02766 1.78896 D8 -2.22969 0.00000 -0.00419 -0.00102 -0.00335 -2.23303 D9 -3.12843 -0.00010 -0.00112 -0.00019 -0.00156 -3.12999 D10 0.00443 -0.00010 0.00105 -0.00111 -0.00003 0.00441 D11 0.00527 -0.00003 0.00031 -0.00027 0.00018 0.00546 D12 3.13814 -0.00003 0.00248 -0.00119 0.00171 3.13985 D13 1.26185 0.00007 0.01408 -0.00258 0.01061 1.27246 D14 -1.88846 0.00007 0.01625 -0.00351 0.01214 -1.87632 D15 -1.75638 0.00000 -0.03020 0.00846 -0.02059 -1.77697 D16 2.30874 0.00004 -0.02163 0.00694 -0.01478 2.29396 D17 -0.18039 -0.00010 0.06743 -0.02122 0.04629 -0.13410 D18 2.96363 -0.00008 0.06540 -0.02037 0.04533 3.00896 D19 2.96946 -0.00010 0.06537 -0.02034 0.04484 3.01430 D20 -0.16970 -0.00009 0.06334 -0.01949 0.04388 -0.12582 D21 1.96830 0.00004 -0.03693 0.01167 -0.02607 1.94222 D22 1.87035 0.00005 -0.04437 0.01292 -0.03005 1.84030 D23 -1.17396 0.00004 -0.03758 0.01233 -0.02614 -1.20010 D24 -1.27190 0.00004 -0.04502 0.01358 -0.03012 -1.30202 D25 -3.14061 0.00002 0.00046 -0.00069 0.00001 -3.14060 D26 -0.00351 0.00008 0.00058 -0.00026 0.00077 -0.00275 D27 0.00025 0.00001 -0.00026 0.00004 -0.00006 0.00018 D28 3.13734 0.00007 -0.00014 0.00047 0.00070 3.13804 D29 1.24106 -0.00004 0.00338 -0.00109 0.00253 1.24359 D30 1.36831 -0.00001 -0.00198 0.00058 -0.00159 1.36672 D31 -1.90460 0.00002 0.00349 -0.00071 0.00322 -1.90139 D32 -1.77736 0.00004 -0.00187 0.00096 -0.00090 -1.77825 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.140117 0.001800 NO RMS Displacement 0.036079 0.001200 NO Predicted change in Energy=-1.748429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895543 -1.498149 0.493730 2 6 0 -0.921663 1.513856 0.513145 3 6 0 -1.755552 0.738381 -0.184320 4 6 0 -1.786107 -0.728553 -0.137181 5 1 0 -0.955419 -2.576566 0.508097 6 1 0 -0.936674 2.592680 0.459395 7 1 0 -2.497976 1.184657 -0.853656 8 1 0 -2.623874 -1.180073 -0.678314 9 1 0 -0.045270 -1.110553 1.038815 10 1 0 -0.170299 1.130757 1.189703 11 6 0 2.502748 -0.675258 -0.360282 12 1 0 1.685587 -1.264846 -0.756801 13 1 0 3.328886 -1.276618 -0.005138 14 6 0 2.487578 0.651315 -0.317453 15 1 0 3.300247 1.247058 0.076259 16 1 0 1.658133 1.247037 -0.677859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012182 0.000000 3 C 2.490268 1.335362 0.000000 4 C 1.335452 2.489696 1.468008 0.000000 5 H 1.080173 4.090565 3.479730 2.126400 0.000000 6 H 4.091181 1.080266 2.126818 3.479659 5.169510 7 H 3.403042 2.112174 1.094700 2.163439 4.287266 8 H 2.112342 3.402110 2.162979 1.094783 2.478206 9 H 1.081810 2.816366 2.799943 2.135276 1.805333 10 H 2.814517 1.081223 2.134227 2.797944 3.850356 11 C 3.599288 4.157126 4.490263 4.294985 4.040788 12 H 2.877584 4.016429 4.022697 3.567100 3.208658 13 H 4.259548 5.111021 5.472097 5.145966 4.506500 14 C 4.089465 3.613419 4.246111 4.494543 4.791135 15 H 5.031411 4.252831 5.088001 5.460731 5.737357 16 H 3.928095 2.853950 3.486482 4.007253 4.780908 6 7 8 9 10 6 H 0.000000 7 H 2.478769 0.000000 8 H 4.286571 2.374562 0.000000 9 H 3.852826 3.855542 3.098800 0.000000 10 H 1.804966 3.097790 3.853499 2.249860 0.000000 11 C 4.814657 5.358167 5.161225 2.939277 3.579012 12 H 4.820363 4.848881 4.311010 2.498781 3.601681 13 H 5.777739 6.382021 5.991481 3.535866 4.412187 14 C 4.012219 5.042591 5.441613 3.370305 3.092846 15 H 4.461950 5.872651 6.446360 4.204441 3.646638 16 H 3.136420 4.160293 4.922037 3.377392 2.616194 11 12 13 14 15 11 C 0.000000 12 H 1.082864 0.000000 13 H 1.081788 1.807089 0.000000 14 C 1.327351 2.123179 2.126561 0.000000 15 H 2.126469 3.100125 2.525150 1.081827 0.000000 16 H 2.123546 2.513273 3.100452 1.082939 1.806995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927554 -1.504696 0.423590 2 6 0 -0.981735 1.506995 0.428121 3 6 0 -1.754348 0.721410 -0.326276 4 6 0 -1.775337 -0.745562 -0.275275 5 1 0 -0.978777 -2.583556 0.438061 6 1 0 -1.002251 2.585436 0.368788 7 1 0 -2.448679 1.158456 -1.051027 8 1 0 -2.566354 -1.206680 -0.875452 9 1 0 -0.123795 -1.107370 1.028913 10 1 0 -0.279589 1.133230 1.160470 11 6 0 2.517568 -0.653813 -0.178082 12 1 0 1.737530 -1.252282 -0.631923 13 1 0 3.320195 -1.246301 0.240261 14 6 0 2.487491 0.672711 -0.142177 15 1 0 3.263203 1.277284 0.308502 16 1 0 1.682008 1.259513 -0.565991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3664751 1.6732131 1.2875875 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0251605298 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000406 0.000684 0.000752 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712257208084E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153296 0.000163167 -0.000225989 2 6 -0.000236078 0.000007962 -0.000008029 3 6 0.000043441 0.000355058 -0.000058516 4 6 0.000023398 -0.000428551 0.000076798 5 1 0.000110547 -0.000027512 -0.000005511 6 1 0.000151252 -0.000039120 -0.000086129 7 1 0.000051139 -0.000104827 -0.000007881 8 1 0.000008377 0.000078401 0.000127656 9 1 -0.000109021 0.000016638 0.000078511 10 1 0.000054102 0.000000753 0.000192915 11 6 0.000097051 -0.000089969 0.000174989 12 1 0.000161130 -0.000143884 -0.000132596 13 1 -0.000215253 0.000173761 -0.000092376 14 6 0.000232782 0.000142585 -0.000033096 15 1 -0.000216657 -0.000175527 -0.000096123 16 1 -0.000002913 0.000071065 0.000095378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428551 RMS 0.000143775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294395 RMS 0.000080163 Search for a local minimum. Step number 16 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= 1.19D-05 DEPred=-1.75D-05 R=-6.81D-01 Trust test=-6.81D-01 RLast= 1.86D-01 DXMaxT set to 3.71D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00137 0.00010 0.00086 0.00761 0.01030 Eigenvalues --- 0.01379 0.01772 0.01795 0.02151 0.02229 Eigenvalues --- 0.02534 0.02972 0.03082 0.03707 0.04194 Eigenvalues --- 0.05566 0.09561 0.11955 0.12384 0.14123 Eigenvalues --- 0.14807 0.15070 0.15921 0.16000 0.16008 Eigenvalues --- 0.16016 0.16998 0.20923 0.29988 0.33687 Eigenvalues --- 0.34319 0.34642 0.34762 0.35384 0.35828 Eigenvalues --- 0.35871 0.35969 0.36066 0.37880 0.53958 Eigenvalues --- 0.58280 0.60544 Use linear search instead of GDIIS. RFO step: Lambda=-1.40708807D-03 EMin=-1.37042227D-03 I= 1 Eig= -1.37D-03 Dot1= -1.36D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.36D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.16D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08816702 RMS(Int)= 0.00647325 Iteration 2 RMS(Cart)= 0.00773544 RMS(Int)= 0.00164506 Iteration 3 RMS(Cart)= 0.00004825 RMS(Int)= 0.00164459 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00164459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52364 -0.00020 0.00000 -0.00016 -0.00121 2.52243 R2 2.04123 0.00002 0.00000 -0.00470 -0.00470 2.03653 R3 2.04432 -0.00004 0.00000 0.00624 0.00615 2.05047 R4 5.43785 0.00002 0.00000 0.09202 0.09209 5.52994 R5 2.52347 0.00001 0.00000 -0.01596 -0.01619 2.50727 R6 2.04141 -0.00004 0.00000 -0.00148 -0.00148 2.03993 R7 2.04322 0.00015 0.00000 -0.00239 -0.00135 2.04187 R8 5.39318 -0.00007 0.00000 -0.14451 -0.14492 5.24826 R9 2.77413 0.00026 0.00000 -0.00933 -0.01052 2.76361 R10 2.06868 -0.00007 0.00000 -0.00219 -0.00219 2.06649 R11 2.06884 -0.00010 0.00000 -0.00189 -0.00189 2.06695 R12 4.72201 0.00007 0.00000 0.00259 0.00278 4.72480 R13 4.94389 0.00007 0.00000 0.23356 0.23359 5.17748 R14 2.04632 0.00001 0.00000 -0.00226 -0.00194 2.04437 R15 2.04428 -0.00029 0.00000 0.00054 0.00054 2.04482 R16 2.50833 0.00000 0.00000 0.00248 0.00360 2.51193 R17 2.04436 -0.00029 0.00000 0.00129 0.00129 2.04565 R18 2.04646 -0.00003 0.00000 -0.00226 -0.00133 2.04513 A1 2.14678 0.00008 0.00000 -0.00090 -0.00026 2.14653 A2 2.16001 -0.00004 0.00000 0.00605 0.00480 2.16481 A3 1.92424 0.00004 0.00000 0.01287 0.01189 1.93613 A4 1.97639 -0.00004 0.00000 -0.00519 -0.00539 1.97101 A5 1.70767 -0.00009 0.00000 -0.01138 -0.01068 1.69698 A6 2.14752 0.00005 0.00000 0.00290 -0.00132 2.14620 A7 2.15918 0.00003 0.00000 -0.00222 -0.00005 2.15913 A8 1.86734 -0.00003 0.00000 -0.07888 -0.08178 1.78557 A9 1.97647 -0.00007 0.00000 -0.00063 0.00138 1.97785 A10 1.65606 -0.00010 0.00000 -0.09197 -0.09358 1.56249 A11 2.18526 0.00002 0.00000 -0.01010 -0.01237 2.17289 A12 2.10148 0.00007 0.00000 0.00917 0.01030 2.11178 A13 1.99642 -0.00009 0.00000 0.00096 0.00209 1.99851 A14 2.18603 -0.00004 0.00000 -0.01432 -0.01828 2.16775 A15 2.10151 0.00006 0.00000 0.01581 0.01762 2.11913 A16 1.99564 -0.00002 0.00000 -0.00153 0.00028 1.99593 A17 1.97560 -0.00002 0.00000 -0.00436 -0.00511 1.97049 A18 2.14998 0.00007 0.00000 0.00436 0.00577 2.15575 A19 2.15760 -0.00005 0.00000 0.00001 -0.00072 2.15688 A20 2.16747 -0.00007 0.00000 -0.06059 -0.06101 2.10646 A21 1.79873 -0.00006 0.00000 -0.05064 -0.05066 1.74807 A22 2.15738 -0.00003 0.00000 0.00086 -0.00019 2.15719 A23 2.15052 0.00003 0.00000 0.00495 0.00697 2.15749 A24 1.97528 0.00000 0.00000 -0.00577 -0.00681 1.96847 A25 2.22042 0.00001 0.00000 0.03922 0.03778 2.25820 A26 1.84759 -0.00002 0.00000 0.02611 0.03135 1.87894 D1 3.13726 0.00004 0.00000 0.07396 0.07430 -3.07162 D2 -0.00589 0.00002 0.00000 0.04478 0.04469 0.03879 D3 -0.00516 0.00006 0.00000 0.02787 0.02788 0.02272 D4 3.13488 0.00004 0.00000 -0.00131 -0.00174 3.13314 D5 -1.14937 0.00001 0.00000 0.06893 0.06981 -1.07956 D6 1.99067 0.00000 0.00000 0.03975 0.04019 2.03086 D7 1.78896 -0.00004 0.00000 -0.01639 -0.01758 1.77138 D8 -2.23303 0.00002 0.00000 -0.01796 -0.01852 -2.25156 D9 -3.12999 -0.00010 0.00000 -0.03449 -0.03478 3.11841 D10 0.00441 -0.00009 0.00000 -0.03051 -0.03017 -0.02576 D11 0.00546 -0.00004 0.00000 -0.02361 -0.02376 -0.01831 D12 3.13985 -0.00002 0.00000 -0.01964 -0.01915 3.12071 D13 1.27246 0.00003 0.00000 0.14560 0.14342 1.41588 D14 -1.87632 0.00004 0.00000 0.14957 0.14804 -1.72829 D15 -1.77697 0.00005 0.00000 -0.05090 -0.04563 -1.82260 D16 2.29396 0.00005 0.00000 0.01328 0.00726 2.30122 D17 -0.13410 -0.00007 0.00000 -0.20763 -0.20748 -0.34159 D18 3.00896 -0.00005 0.00000 -0.18003 -0.17975 2.82921 D19 3.01430 -0.00008 0.00000 -0.21143 -0.21186 2.80244 D20 -0.12582 -0.00007 0.00000 -0.18382 -0.18414 -0.30995 D21 1.94222 0.00003 0.00000 0.05088 0.04964 1.99187 D22 1.84030 0.00005 0.00000 0.04943 0.04824 1.88854 D23 -1.20010 0.00002 0.00000 0.06361 0.06221 -1.13788 D24 -1.30202 0.00003 0.00000 0.06216 0.06081 -1.24121 D25 -3.14060 0.00003 0.00000 -0.01307 -0.01354 3.12904 D26 -0.00275 0.00007 0.00000 0.00166 0.00021 -0.00254 D27 0.00018 0.00001 0.00000 0.00098 0.00036 0.00054 D28 3.13804 0.00006 0.00000 0.01570 0.01411 -3.13104 D29 1.24359 -0.00003 0.00000 0.06218 0.06312 1.30671 D30 1.36672 0.00001 0.00000 0.06330 0.06297 1.42970 D31 -1.90139 0.00001 0.00000 0.07553 0.07555 -1.82584 D32 -1.77825 0.00005 0.00000 0.07665 0.07540 -1.70285 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.352547 0.001800 NO RMS Displacement 0.091401 0.001200 NO Predicted change in Energy=-3.683729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886322 -1.484538 0.510231 2 6 0 -0.926695 1.502654 0.546400 3 6 0 -1.691717 0.736407 -0.220402 4 6 0 -1.792356 -0.717606 -0.100209 5 1 0 -0.947970 -2.560210 0.533289 6 1 0 -0.855309 2.572616 0.422412 7 1 0 -2.311416 1.170244 -1.010080 8 1 0 -2.673079 -1.150320 -0.583370 9 1 0 0.005366 -1.101691 0.995702 10 1 0 -0.312293 1.123221 1.350168 11 6 0 2.500775 -0.677782 -0.407452 12 1 0 1.712743 -1.293052 -0.820754 13 1 0 3.352241 -1.254289 -0.070520 14 6 0 2.424359 0.645758 -0.310888 15 1 0 3.207354 1.261667 0.112674 16 1 0 1.569124 1.222047 -0.639061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.987684 0.000000 3 C 2.472870 1.326793 0.000000 4 C 1.334810 2.469216 1.462440 0.000000 5 H 1.077683 4.062941 3.462498 2.123557 0.000000 6 H 4.058224 1.079485 2.117653 3.460745 5.134860 7 H 3.374923 2.109639 1.093541 2.158997 4.261133 8 H 2.121359 3.371128 2.157442 1.093782 2.492131 9 H 1.085063 2.802360 2.781655 2.140174 1.802763 10 H 2.799180 1.080510 2.125823 2.771790 3.826099 11 C 3.600753 4.172732 4.428534 4.304295 4.040096 12 H 2.926317 4.080652 4.008676 3.624368 3.243227 13 H 4.284356 5.127438 5.424653 5.172600 4.534516 14 C 4.021568 3.563535 4.118069 4.436647 4.729003 15 H 4.945491 4.163719 4.938394 5.381444 5.661305 16 H 3.830886 2.777260 3.323282 3.918183 4.692082 6 7 8 9 10 6 H 0.000000 7 H 2.477686 0.000000 8 H 4.263348 2.387027 0.000000 9 H 3.817061 3.814751 3.109646 0.000000 10 H 1.804535 3.093456 3.805373 2.275255 0.000000 11 C 4.745215 5.189947 5.198366 2.894064 3.774413 12 H 4.804555 4.722026 4.394561 2.500254 3.827799 13 H 5.708912 6.232026 6.048001 3.515919 4.593443 14 C 3.873853 4.815758 5.411471 3.257650 3.236718 15 H 4.280159 5.632562 6.393876 4.076509 3.733427 16 H 2.971302 3.898580 4.860814 3.243076 2.739804 11 12 13 14 15 11 C 0.000000 12 H 1.081836 0.000000 13 H 1.082071 1.803416 0.000000 14 C 1.329256 2.127286 2.128126 0.000000 15 H 2.128672 3.103504 2.526774 1.082510 0.000000 16 H 2.128607 2.525740 3.104028 1.082236 1.802907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917875 -1.494032 0.433179 2 6 0 -0.998910 1.492520 0.447327 3 6 0 -1.686618 0.712407 -0.376603 4 6 0 -1.778675 -0.742170 -0.256347 5 1 0 -0.967653 -2.570288 0.457602 6 1 0 -0.930824 2.562680 0.323195 7 1 0 -2.242767 1.134049 -1.218474 8 1 0 -2.609857 -1.188854 -0.809491 9 1 0 -0.075334 -1.097053 0.989860 10 1 0 -0.449917 1.125278 1.302454 11 6 0 2.524214 -0.647610 -0.200080 12 1 0 1.781785 -1.275260 -0.674658 13 1 0 3.351363 -1.211176 0.211134 14 6 0 2.423187 0.675289 -0.118506 15 1 0 3.159722 1.303565 0.365865 16 1 0 1.591545 1.238632 -0.521309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786896 1.7074086 1.3169712 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4464482726 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000663 0.002608 -0.001607 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.714257513872E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126447 -0.001231567 -0.001982921 2 6 0.006369627 0.007890336 0.005316508 3 6 -0.006417280 -0.001838675 -0.005576189 4 6 0.000075669 -0.003940568 -0.000294939 5 1 -0.001039511 -0.001337403 0.001804698 6 1 -0.000101161 0.001065469 0.000867404 7 1 -0.000200791 0.000407466 -0.000867674 8 1 0.000143850 -0.001080685 0.000505749 9 1 -0.001707964 -0.000010723 -0.000503671 10 1 0.000650976 0.000164096 0.000793195 11 6 0.000000623 0.002506399 0.001348048 12 1 -0.000132582 0.000253306 -0.000721949 13 1 -0.000004820 0.000502260 -0.000438258 14 6 0.000640763 -0.002295607 0.000763511 15 1 -0.000048170 -0.000627404 -0.000528376 16 1 -0.000355677 -0.000426701 -0.000485136 ------------------------------------------------------------------- Cartesian Forces: Max 0.007890336 RMS 0.002343651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012502540 RMS 0.001790125 Search for a local minimum. Step number 17 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 16 17 15 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75705. Iteration 1 RMS(Cart)= 0.07331175 RMS(Int)= 0.00319411 Iteration 2 RMS(Cart)= 0.00376574 RMS(Int)= 0.00034432 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00034429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52243 0.00050 0.00080 0.00000 0.00096 2.52339 R2 2.03653 0.00143 0.00368 0.00000 0.00368 2.04021 R3 2.05047 -0.00140 -0.00489 0.00000 -0.00487 2.04560 R4 5.52994 -0.00001 -0.02659 0.00000 -0.02658 5.50335 R5 2.50727 0.01250 0.01246 0.00000 0.01247 2.51974 R6 2.03993 0.00095 0.00114 0.00000 0.00114 2.04108 R7 2.04187 0.00080 0.00102 0.00000 0.00078 2.04265 R8 5.24826 -0.00020 0.12472 0.00000 0.12494 5.37320 R9 2.76361 0.00667 0.00821 0.00000 0.00838 2.77199 R10 2.06649 0.00090 0.00167 0.00000 0.00167 2.06817 R11 2.06695 0.00009 0.00148 0.00000 0.00148 2.06843 R12 4.72480 0.00016 -0.06370 0.00000 -0.06380 4.66100 R13 5.17748 0.00030 -0.19581 0.00000 -0.19591 4.98157 R14 2.04437 0.00098 0.00123 0.00000 0.00120 2.04557 R15 2.04482 -0.00041 -0.00033 0.00000 -0.00033 2.04449 R16 2.51193 -0.00240 -0.00284 0.00000 -0.00299 2.50894 R17 2.04565 -0.00060 -0.00090 0.00000 -0.00090 2.04475 R18 2.04513 0.00051 0.00090 0.00000 0.00076 2.04589 A1 2.14653 0.00063 0.00058 0.00000 0.00060 2.14712 A2 2.16481 -0.00094 -0.00409 0.00000 -0.00395 2.16086 A3 1.93613 -0.00059 0.02550 0.00000 0.02572 1.96186 A4 1.97101 0.00035 0.00415 0.00000 0.00414 1.97515 A5 1.69698 0.00135 0.01575 0.00000 0.01575 1.71273 A6 2.14620 0.00086 0.00088 0.00000 0.00189 2.14809 A7 2.15913 -0.00016 0.00001 0.00000 -0.00061 2.15852 A8 1.78557 -0.00176 0.08123 0.00000 0.08192 1.86749 A9 1.97785 -0.00070 -0.00090 0.00000 -0.00129 1.97656 A10 1.56249 0.00140 0.06630 0.00000 0.06675 1.62924 A11 2.17289 0.00016 0.00935 0.00000 0.00966 2.18256 A12 2.11178 -0.00018 -0.00768 0.00000 -0.00783 2.10394 A13 1.99851 0.00002 -0.00169 0.00000 -0.00185 1.99666 A14 2.16775 0.00024 0.01394 0.00000 0.01452 2.18227 A15 2.11913 -0.00132 -0.01332 0.00000 -0.01358 2.10555 A16 1.99593 0.00109 -0.00034 0.00000 -0.00060 1.99532 A17 1.97049 -0.00030 0.00378 0.00000 0.00387 1.97436 A18 2.15575 0.00122 -0.00413 0.00000 -0.00430 2.15145 A19 2.15688 -0.00091 0.00040 0.00000 0.00049 2.15737 A20 2.10646 0.00078 0.04906 0.00000 0.04921 2.15567 A21 1.74807 0.00103 0.04855 0.00000 0.04865 1.79671 A22 2.15719 -0.00072 -0.00016 0.00000 -0.00001 2.15718 A23 2.15749 0.00063 -0.00480 0.00000 -0.00508 2.15241 A24 1.96847 0.00009 0.00498 0.00000 0.00512 1.97360 A25 2.25820 0.00015 -0.00951 0.00000 -0.00904 2.24916 A26 1.87894 0.00009 -0.00274 0.00000 -0.00375 1.87519 D1 -3.07162 -0.00117 -0.05595 0.00000 -0.05601 -3.12763 D2 0.03879 -0.00094 -0.03430 0.00000 -0.03426 0.00454 D3 0.02272 0.00014 -0.02052 0.00000 -0.02048 0.00224 D4 3.13314 0.00038 0.00113 0.00000 0.00127 3.13441 D5 -1.07956 0.00063 -0.00983 0.00000 -0.01001 -1.08957 D6 2.03086 0.00086 0.01183 0.00000 0.01174 2.04260 D7 1.77138 -0.00048 -0.00763 0.00000 -0.00734 1.76404 D8 -2.25156 0.00079 0.01656 0.00000 0.01653 -2.23503 D9 3.11841 -0.00015 0.02751 0.00000 0.02761 -3.13717 D10 -0.02576 0.00030 0.02286 0.00000 0.02285 -0.00291 D11 -0.01831 0.00001 0.01785 0.00000 0.01783 -0.00048 D12 3.12071 0.00046 0.01320 0.00000 0.01307 3.13378 D13 1.41588 -0.00093 -0.11661 0.00000 -0.11613 1.29975 D14 -1.72829 -0.00049 -0.12126 0.00000 -0.12089 -1.84918 D15 -1.82260 0.00090 0.05013 0.00000 0.04896 -1.77364 D16 2.30122 -0.00011 0.00569 0.00000 0.00702 2.30824 D17 -0.34159 0.00031 0.12203 0.00000 0.12207 -0.21951 D18 2.82921 0.00013 0.10177 0.00000 0.10177 2.93098 D19 2.80244 -0.00011 0.12644 0.00000 0.12658 2.92902 D20 -0.30995 -0.00029 0.10618 0.00000 0.10628 -0.20367 D21 1.99187 0.00017 -0.01784 0.00000 -0.01765 1.97422 D22 1.88854 0.00035 -0.01377 0.00000 -0.01354 1.87500 D23 -1.13788 -0.00061 -0.02731 0.00000 -0.02715 -1.16503 D24 -1.24121 -0.00043 -0.02324 0.00000 -0.02305 -1.26426 D25 3.12904 0.00100 0.01024 0.00000 0.01042 3.13946 D26 -0.00254 0.00046 -0.00074 0.00000 -0.00044 -0.00298 D27 0.00054 0.00013 -0.00022 0.00000 -0.00009 0.00045 D28 -3.13104 -0.00041 -0.01121 0.00000 -0.01096 3.14119 D29 1.30671 0.00052 -0.04970 0.00000 -0.04992 1.25679 D30 1.42970 0.00096 -0.04647 0.00000 -0.04615 1.38355 D31 -1.82584 0.00003 -0.05963 0.00000 -0.05973 -1.88557 D32 -1.70285 0.00047 -0.05641 0.00000 -0.05597 -1.75882 Item Value Threshold Converged? Maximum Force 0.012503 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.311945 0.001800 NO RMS Displacement 0.072738 0.001200 NO Predicted change in Energy=-3.957538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898332 -1.495047 0.480454 2 6 0 -0.932071 1.513377 0.510196 3 6 0 -1.759072 0.738746 -0.192619 4 6 0 -1.813064 -0.725024 -0.114027 5 1 0 -0.964345 -2.572300 0.508203 6 1 0 -0.922296 2.590436 0.429930 7 1 0 -2.476491 1.180792 -0.890957 8 1 0 -2.685336 -1.170865 -0.602332 9 1 0 -0.014327 -1.109733 0.972232 10 1 0 -0.209680 1.131699 1.217918 11 6 0 2.528681 -0.677323 -0.368507 12 1 0 1.721500 -1.274983 -0.772243 13 1 0 3.365653 -1.270448 -0.024729 14 6 0 2.490380 0.648094 -0.301251 15 1 0 3.293183 1.250549 0.102923 16 1 0 1.650420 1.237155 -0.647051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008760 0.000000 3 C 2.486711 1.333392 0.000000 4 C 1.335320 2.485205 1.466872 0.000000 5 H 1.079630 4.085805 3.476459 2.126011 0.000000 6 H 4.085866 1.080090 2.125211 3.475865 5.163501 7 H 3.395802 2.111652 1.094427 2.162380 4.281347 8 H 2.114452 3.393643 2.161583 1.094566 2.481758 9 H 1.082486 2.817169 2.796048 2.136215 1.804704 10 H 2.813874 1.080924 2.131817 2.791476 3.846144 11 C 3.624062 4.189044 4.518961 4.349458 4.069494 12 H 2.912249 4.057221 4.062690 3.637148 3.245972 13 H 4.299677 5.148423 5.507073 5.208126 4.552770 14 C 4.085032 3.622200 4.251807 4.521077 4.791792 15 H 5.024901 4.252966 5.086705 5.479390 5.736285 16 H 3.902862 2.843375 3.475565 4.016215 4.762725 6 7 8 9 10 6 H 0.000000 7 H 2.479387 0.000000 8 H 4.280334 2.378489 0.000000 9 H 3.848344 3.844506 3.101174 0.000000 10 H 1.804622 3.096481 3.839789 2.263303 0.000000 11 C 4.819231 5.364446 5.242540 2.907137 3.645260 12 H 4.834909 4.864982 4.411340 2.466494 3.671827 13 H 5.787888 6.394495 6.079310 3.527609 4.483021 14 C 3.994205 5.030042 5.494297 3.314404 3.135613 15 H 4.435368 5.855066 6.488707 4.155268 3.677959 16 H 3.100020 4.134496 4.959772 3.301718 2.636133 11 12 13 14 15 11 C 0.000000 12 H 1.082470 0.000000 13 H 1.081898 1.806111 0.000000 14 C 1.327675 2.123967 2.126821 0.000000 15 H 2.126829 3.100712 2.525267 1.082036 0.000000 16 H 2.124654 2.516260 3.101190 1.082637 1.805910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924098 -1.503295 0.412138 2 6 0 -0.993324 1.504652 0.422350 3 6 0 -1.757374 0.717212 -0.335344 4 6 0 -1.800793 -0.746687 -0.252715 5 1 0 -0.980027 -2.581089 0.440997 6 1 0 -0.989583 2.581355 0.336958 7 1 0 -2.425981 1.147636 -1.087322 8 1 0 -2.629517 -1.204852 -0.801691 9 1 0 -0.083259 -1.105501 0.965787 10 1 0 -0.321123 1.134693 1.183713 11 6 0 2.547080 -0.650359 -0.185565 12 1 0 1.778687 -1.259179 -0.644534 13 1 0 3.362832 -1.232178 0.222526 14 6 0 2.489201 0.674838 -0.128796 15 1 0 3.253143 1.288404 0.330259 16 1 0 1.670665 1.252549 -0.539102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3922447 1.6543105 1.2759709 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9242142566 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000669 -0.000239 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000241 -0.002633 0.000609 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.711924322185E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301350 -0.000038161 -0.000677748 2 6 0.001288689 0.001689060 0.001094849 3 6 -0.001511687 -0.000149641 -0.001189184 4 6 0.000092413 -0.001225661 0.000056760 5 1 -0.000179385 -0.000294641 0.000394787 6 1 0.000071344 0.000164806 0.000096615 7 1 -0.000018280 0.000022860 -0.000221475 8 1 0.000050145 -0.000186318 0.000204041 9 1 -0.000414389 0.000031444 -0.000040828 10 1 0.000271296 0.000029870 0.000371609 11 6 0.000119545 0.000383506 0.000477242 12 1 0.000074098 -0.000101475 -0.000327659 13 1 -0.000165597 0.000243355 -0.000180410 14 6 0.000355487 -0.000278570 0.000193182 15 1 -0.000182774 -0.000279010 -0.000195002 16 1 -0.000152254 -0.000011424 -0.000056779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689060 RMS 0.000527977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002749488 RMS 0.000402648 Search for a local minimum. Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 16 17 15 18 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00085 0.00110 0.00753 0.01007 Eigenvalues --- 0.01387 0.01781 0.01983 0.02160 0.02274 Eigenvalues --- 0.02523 0.02986 0.03271 0.03779 0.04300 Eigenvalues --- 0.06087 0.09537 0.12273 0.12973 0.14277 Eigenvalues --- 0.15022 0.15745 0.16001 0.16006 0.16050 Eigenvalues --- 0.16348 0.17271 0.21100 0.32800 0.34327 Eigenvalues --- 0.34541 0.34710 0.35426 0.35862 0.35886 Eigenvalues --- 0.35979 0.36418 0.37203 0.41638 0.58284 Eigenvalues --- 0.60289 1.36960 RFO step: Lambda=-9.65692286D-05 EMin= 1.77931520D-05 Quartic linear search produced a step of -0.00603. Maximum step size ( 0.371) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.10004875 RMS(Int)= 0.01000581 Iteration 2 RMS(Cart)= 0.01084187 RMS(Int)= 0.00270645 Iteration 3 RMS(Cart)= 0.00010371 RMS(Int)= 0.00270558 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00270558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00015 0.00000 0.00034 0.00030 2.52369 R2 2.04021 0.00032 0.00001 -0.00118 -0.00117 2.03904 R3 2.04560 -0.00029 -0.00001 0.00161 0.00645 2.05205 R4 5.50335 0.00003 -0.00005 0.15239 0.14526 5.64862 R5 2.51974 0.00275 0.00002 -0.00345 -0.00453 2.51522 R6 2.04108 0.00016 0.00000 -0.00002 -0.00001 2.04106 R7 2.04265 0.00039 0.00000 -0.00211 -0.00253 2.04012 R8 5.37320 -0.00012 0.00024 -0.01100 -0.01116 5.36204 R9 2.77199 0.00159 0.00001 -0.00391 -0.00481 2.76718 R10 2.06817 0.00016 0.00000 0.00044 0.00045 2.06861 R11 2.06843 -0.00006 0.00000 0.00088 0.00088 2.06931 R12 4.66100 0.00009 -0.00012 -0.27367 -0.26663 4.39437 R13 4.98157 0.00011 -0.00038 -0.04880 -0.04870 4.93287 R14 2.04557 0.00028 0.00000 -0.00079 0.00027 2.04584 R15 2.04449 -0.00032 0.00000 0.00236 0.00235 2.04685 R16 2.50894 -0.00041 0.00000 0.00056 0.00151 2.51045 R17 2.04475 -0.00036 0.00000 0.00263 0.00263 2.04738 R18 2.04589 0.00013 0.00000 -0.00046 -0.00046 2.04542 A1 2.14712 0.00014 0.00000 -0.00193 -0.00726 2.13986 A2 2.16086 -0.00020 -0.00001 0.00132 0.00607 2.16694 A3 1.96186 -0.00005 0.00005 0.12593 0.12180 2.08366 A4 1.97515 0.00007 0.00001 0.00049 0.00091 1.97606 A5 1.71273 0.00021 0.00003 0.03846 0.03519 1.74792 A6 2.14809 0.00016 0.00000 0.00055 0.00180 2.14990 A7 2.15852 0.00004 0.00000 -0.00236 -0.00338 2.15514 A8 1.86749 -0.00041 0.00015 0.04539 0.04279 1.91027 A9 1.97656 -0.00020 0.00000 0.00181 0.00157 1.97813 A10 1.62924 0.00021 0.00013 -0.02904 -0.02719 1.60205 A11 2.18256 -0.00003 0.00002 -0.00336 -0.00768 2.17488 A12 2.10394 0.00005 -0.00001 0.00162 0.00377 2.10771 A13 1.99666 -0.00002 0.00000 0.00169 0.00385 2.00051 A14 2.18227 0.00002 0.00002 -0.00277 -0.00683 2.17544 A15 2.10555 -0.00025 -0.00002 0.00308 0.00510 2.11065 A16 1.99532 0.00024 0.00000 -0.00037 0.00165 1.99698 A17 1.97436 -0.00008 0.00001 -0.00015 -0.00060 1.97376 A18 2.15145 0.00031 -0.00001 -0.00077 0.00016 2.15161 A19 2.15737 -0.00023 0.00000 0.00091 0.00044 2.15781 A20 2.15567 0.00010 0.00009 -0.00654 -0.00946 2.14621 A21 1.79671 0.00015 0.00009 0.02383 0.03011 1.82682 A22 2.15718 -0.00017 0.00000 0.00080 0.00087 2.15804 A23 2.15241 0.00013 -0.00001 0.00007 -0.00007 2.15234 A24 1.97360 0.00003 0.00001 -0.00087 -0.00080 1.97280 A25 2.24916 0.00002 -0.00002 0.08294 0.08134 2.33051 A26 1.87519 -0.00003 0.00000 0.08411 0.08272 1.95791 D1 -3.12763 -0.00026 -0.00011 0.00921 0.00975 -3.11789 D2 0.00454 -0.00021 -0.00007 0.00188 0.00208 0.00662 D3 0.00224 0.00006 -0.00004 -0.00348 -0.00783 -0.00559 D4 3.13441 0.00010 0.00000 -0.01081 -0.01549 3.11892 D5 -1.08957 0.00011 -0.00002 0.18057 0.18629 -0.90328 D6 2.04260 0.00016 0.00002 0.17323 0.17863 2.22123 D7 1.76404 -0.00009 -0.00002 -0.07777 -0.08446 1.67958 D8 -2.23503 0.00020 0.00003 0.01435 0.01913 -2.21590 D9 -3.13717 -0.00009 0.00005 0.00629 0.00541 -3.13176 D10 -0.00291 0.00000 0.00004 -0.00171 -0.00175 -0.00466 D11 -0.00048 -0.00002 0.00003 0.00461 0.00468 0.00421 D12 3.13378 0.00007 0.00003 -0.00340 -0.00247 3.13130 D13 1.29975 -0.00013 -0.00023 0.00898 0.00695 1.30670 D14 -1.84918 -0.00004 -0.00024 0.00097 -0.00020 -1.84939 D15 -1.77364 0.00018 0.00010 0.04110 0.04286 -1.73078 D16 2.30824 0.00003 0.00000 0.03932 0.04018 2.34841 D17 -0.21951 -0.00002 0.00024 -0.18795 -0.18711 -0.40663 D18 2.93098 -0.00006 0.00020 -0.18104 -0.17991 2.75106 D19 2.92902 -0.00011 0.00024 -0.18038 -0.18035 2.74867 D20 -0.20367 -0.00015 0.00020 -0.17347 -0.17315 -0.37683 D21 1.97422 0.00008 -0.00004 0.07948 0.07701 2.05123 D22 1.87500 0.00014 -0.00003 0.09300 0.09677 1.97177 D23 -1.16503 -0.00011 -0.00005 0.08246 0.07937 -1.08566 D24 -1.26426 -0.00004 -0.00005 0.09598 0.09913 -1.16513 D25 3.13946 0.00025 0.00002 -0.00271 -0.00156 3.13790 D26 -0.00298 0.00017 0.00000 -0.00130 0.00012 -0.00287 D27 0.00045 0.00004 0.00000 0.00058 0.00105 0.00150 D28 3.14119 -0.00003 -0.00002 0.00199 0.00273 -3.13927 D29 1.25679 0.00007 -0.00009 0.01612 0.01612 1.27291 D30 1.38355 0.00023 -0.00009 0.02844 0.02950 1.41304 D31 -1.88557 0.00000 -0.00011 0.01739 0.01764 -1.86793 D32 -1.75882 0.00016 -0.00011 0.02971 0.03101 -1.72781 Item Value Threshold Converged? Maximum Force 0.002749 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.462186 0.001800 NO RMS Displacement 0.103483 0.001200 NO Predicted change in Energy=-4.295142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907200 -1.490773 0.417516 2 6 0 -0.961976 1.520459 0.475159 3 6 0 -1.799521 0.738736 -0.202321 4 6 0 -1.889056 -0.714744 -0.048579 5 1 0 -1.001433 -2.562702 0.497221 6 1 0 -0.921549 2.592450 0.349536 7 1 0 -2.499822 1.164579 -0.927940 8 1 0 -2.844214 -1.145603 -0.366583 9 1 0 0.066056 -1.122312 0.727654 10 1 0 -0.260453 1.148816 1.206772 11 6 0 2.608687 -0.682330 -0.365980 12 1 0 1.819659 -1.290143 -0.790302 13 1 0 3.467914 -1.261450 -0.050465 14 6 0 2.525154 0.637673 -0.241664 15 1 0 3.309551 1.251280 0.184977 16 1 0 1.663005 1.211189 -0.556861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012282 0.000000 3 C 2.480150 1.330997 0.000000 4 C 1.335481 2.475866 1.464328 0.000000 5 H 1.079011 4.083412 3.467823 2.121491 0.000000 6 H 4.083814 1.080083 2.124061 3.468731 5.157886 7 H 3.376032 2.111944 1.094663 2.162907 4.262497 8 H 2.118013 3.370347 2.160810 1.095031 2.479953 9 H 1.085898 2.846901 2.794411 2.142689 1.807583 10 H 2.829953 1.079588 2.126602 2.775087 3.850699 11 C 3.691734 4.278951 4.634491 4.509045 4.160995 12 H 2.989119 4.151911 4.190529 3.825677 3.351966 13 H 4.406042 5.257302 5.636459 5.384795 4.687033 14 C 4.092170 3.667863 4.326035 4.620776 4.819250 15 H 5.035267 4.289826 5.149302 5.562851 5.764420 16 H 3.854343 2.837470 3.512548 4.072433 4.738415 6 7 8 9 10 6 H 0.000000 7 H 2.482278 0.000000 8 H 4.264095 2.402222 0.000000 9 H 3.862356 3.815048 3.109271 0.000000 10 H 1.804433 3.093867 3.796791 2.343968 0.000000 11 C 4.868133 5.461111 5.472545 2.802604 3.749481 12 H 4.887534 4.970163 4.685311 2.325399 3.776730 13 H 5.854907 6.501496 6.321100 3.492487 4.614190 14 C 4.006300 5.098920 5.659133 3.175577 3.181013 15 H 4.441625 5.915650 6.627072 4.055699 3.714767 16 H 3.067468 4.179593 5.089764 3.105713 2.610361 11 12 13 14 15 11 C 0.000000 12 H 1.082613 0.000000 13 H 1.083144 1.806911 0.000000 14 C 1.328473 2.124901 2.128854 0.000000 15 H 2.129228 3.103189 2.528700 1.083427 0.000000 16 H 2.125127 2.517081 3.102914 1.082391 1.806390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911319 -1.504779 0.359162 2 6 0 -1.023452 1.505309 0.384481 3 6 0 -1.799563 0.702739 -0.340147 4 6 0 -1.873325 -0.750823 -0.178987 5 1 0 -0.991589 -2.577566 0.442525 6 1 0 -0.993777 2.576788 0.251699 7 1 0 -2.457032 1.109618 -1.115048 8 1 0 -2.797149 -1.201797 -0.556165 9 1 0 0.032200 -1.115923 0.730294 10 1 0 -0.366133 1.152691 1.164930 11 6 0 2.634288 -0.638272 -0.194679 12 1 0 1.886481 -1.263984 -0.665126 13 1 0 3.480565 -1.198858 0.183155 14 6 0 2.519105 0.680952 -0.088747 15 1 0 3.262033 1.312391 0.383648 16 1 0 1.669992 1.235884 -0.466407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4839009 1.5868094 1.2301787 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4898395651 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001313 -0.000892 -0.003050 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.711606211025E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771665 -0.000112763 -0.001685140 2 6 0.002919732 0.003875160 0.001981279 3 6 -0.003499505 0.000456927 -0.002730470 4 6 0.000655993 -0.003213464 0.000206179 5 1 0.000198736 -0.000759904 0.001005731 6 1 0.000127227 0.000246201 0.000114125 7 1 -0.000007047 -0.000174620 -0.000277865 8 1 0.000329446 -0.000184177 0.000575175 9 1 -0.002450774 -0.000098170 -0.000148417 10 1 0.000811694 0.000033873 0.001137647 11 6 0.000401585 0.001181648 0.000931228 12 1 0.000319465 0.000002102 -0.000404985 13 1 -0.000620438 0.000683390 -0.000428938 14 6 0.000848806 -0.001177674 0.000419311 15 1 -0.000608404 -0.000809963 -0.000522131 16 1 -0.000198181 0.000051433 -0.000172728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875160 RMS 0.001285310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006078231 RMS 0.000988357 Search for a local minimum. Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -3.18D-05 DEPred=-4.30D-05 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 6.2452D-01 1.8247D+00 Trust test= 7.41D-01 RLast= 6.08D-01 DXMaxT set to 6.25D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00082 0.00117 0.00712 0.00961 Eigenvalues --- 0.01371 0.01788 0.01884 0.02165 0.02287 Eigenvalues --- 0.02535 0.02975 0.03245 0.03570 0.04081 Eigenvalues --- 0.06219 0.09341 0.12136 0.12689 0.14082 Eigenvalues --- 0.14987 0.15781 0.16001 0.16008 0.16086 Eigenvalues --- 0.16355 0.17383 0.21004 0.29553 0.34287 Eigenvalues --- 0.34518 0.34739 0.35379 0.35620 0.35869 Eigenvalues --- 0.35978 0.36324 0.37191 0.42817 0.58202 Eigenvalues --- 0.60528 1.42659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.71411724D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66488 0.33512 Iteration 1 RMS(Cart)= 0.01173892 RMS(Int)= 0.00099091 Iteration 2 RMS(Cart)= 0.00010267 RMS(Int)= 0.00098780 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00098780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52369 -0.00068 -0.00010 -0.00022 -0.00031 2.52338 R2 2.03904 0.00081 0.00039 -0.00011 0.00028 2.03932 R3 2.05205 -0.00183 -0.00216 0.00098 -0.00302 2.04903 R4 5.64862 -0.00025 -0.04868 0.07274 0.02682 5.67543 R5 2.51522 0.00608 0.00152 -0.00094 0.00096 2.51618 R6 2.04106 0.00024 0.00000 -0.00007 -0.00006 2.04100 R7 2.04012 0.00118 0.00085 -0.00057 0.00044 2.04057 R8 5.36204 -0.00031 0.00374 -0.00478 -0.00095 5.36109 R9 2.76718 0.00407 0.00161 -0.00020 0.00172 2.76890 R10 2.06861 0.00012 -0.00015 -0.00006 -0.00021 2.06841 R11 2.06931 -0.00038 -0.00029 -0.00006 -0.00036 2.06895 R12 4.39437 0.00063 0.08935 -0.05354 0.03301 4.42738 R13 4.93287 0.00021 0.01632 0.02949 0.04570 4.97857 R14 2.04584 0.00036 -0.00009 -0.00026 -0.00072 2.04512 R15 2.04685 -0.00098 -0.00079 0.00035 -0.00044 2.04640 R16 2.51045 -0.00162 -0.00051 -0.00013 -0.00096 2.50949 R17 2.04738 -0.00110 -0.00088 0.00041 -0.00047 2.04691 R18 2.04542 0.00016 0.00016 -0.00037 -0.00021 2.04522 A1 2.13986 0.00087 0.00243 0.00016 0.00447 2.14434 A2 2.16694 -0.00097 -0.00204 0.00002 -0.00372 2.16322 A3 2.08366 -0.00014 -0.04082 0.03155 -0.00796 2.07570 A4 1.97606 0.00011 -0.00031 -0.00023 -0.00065 1.97542 A5 1.74792 0.00002 -0.01179 0.01644 0.00576 1.75368 A6 2.14990 0.00026 -0.00060 0.00106 -0.00002 2.14988 A7 2.15514 0.00022 0.00113 -0.00135 0.00018 2.15532 A8 1.91027 -0.00101 -0.01434 -0.00391 -0.01733 1.89294 A9 1.97813 -0.00047 -0.00053 0.00029 -0.00017 1.97797 A10 1.60205 0.00057 0.00911 -0.01057 -0.00210 1.59995 A11 2.17488 0.00004 0.00257 -0.00237 0.00165 2.17653 A12 2.10771 0.00020 -0.00126 0.00193 -0.00006 2.10765 A13 2.00051 -0.00024 -0.00129 0.00041 -0.00160 1.99891 A14 2.17544 0.00006 0.00229 -0.00246 0.00122 2.17666 A15 2.11065 -0.00046 -0.00171 0.00231 -0.00010 2.11056 A16 1.99698 0.00040 -0.00055 0.00015 -0.00109 1.99588 A17 1.97376 -0.00022 0.00020 -0.00043 -0.00006 1.97370 A18 2.15161 0.00077 -0.00005 0.00054 0.00015 2.15176 A19 2.15781 -0.00055 -0.00015 -0.00011 -0.00009 2.15772 A20 2.14621 0.00040 0.00317 -0.01283 -0.00862 2.13759 A21 1.82682 0.00069 -0.01009 0.00564 -0.00665 1.82018 A22 2.15804 -0.00044 -0.00029 -0.00015 -0.00046 2.15759 A23 2.15234 0.00039 0.00002 0.00059 0.00065 2.15299 A24 1.97280 0.00006 0.00027 -0.00044 -0.00019 1.97261 A25 2.33051 -0.00012 -0.02726 0.02774 0.00103 2.33154 A26 1.95791 -0.00028 -0.02772 0.02785 0.00070 1.95861 D1 -3.11789 -0.00054 -0.00327 0.00022 -0.00329 -3.12118 D2 0.00662 -0.00040 -0.00070 0.00017 -0.00063 0.00599 D3 -0.00559 0.00012 0.00262 -0.00226 0.00209 -0.00349 D4 3.11892 0.00026 0.00519 -0.00230 0.00475 3.12367 D5 -0.90328 0.00035 -0.06243 0.06654 0.00191 -0.90137 D6 2.22123 0.00049 -0.05986 0.06650 0.00458 2.22580 D7 1.67958 -0.00050 0.02830 -0.03061 0.00001 1.67959 D8 -2.21590 0.00065 -0.00641 0.01346 0.00538 -2.21051 D9 -3.13176 -0.00031 -0.00181 0.00287 0.00140 -3.13036 D10 -0.00466 -0.00004 0.00059 -0.00017 0.00046 -0.00420 D11 0.00421 -0.00015 -0.00157 0.00163 0.00009 0.00430 D12 3.13130 0.00011 0.00083 -0.00142 -0.00085 3.13045 D13 1.30670 -0.00041 -0.00233 0.01923 0.01752 1.32422 D14 -1.84939 -0.00014 0.00007 0.01619 0.01658 -1.83281 D15 -1.73078 0.00038 -0.01436 0.00456 -0.01029 -1.74107 D16 2.34841 0.00013 -0.01346 0.00943 -0.00435 2.34407 D17 -0.40663 0.00007 0.06271 -0.08179 -0.01926 -0.42589 D18 2.75106 -0.00006 0.06029 -0.08176 -0.02177 2.72929 D19 2.74867 -0.00018 0.06044 -0.07892 -0.01838 2.73029 D20 -0.37683 -0.00031 0.05803 -0.07890 -0.02089 -0.39772 D21 2.05123 0.00002 -0.02581 0.02644 0.00150 2.05273 D22 1.97177 0.00034 -0.03243 0.03505 0.00125 1.97302 D23 -1.08566 -0.00037 -0.02660 0.02668 0.00116 -1.08451 D24 -1.16513 -0.00004 -0.03322 0.03529 0.00091 -1.16422 D25 3.13790 0.00048 0.00052 -0.00015 -0.00002 3.13788 D26 -0.00287 0.00033 -0.00004 0.00104 0.00049 -0.00238 D27 0.00150 0.00005 -0.00035 0.00012 -0.00040 0.00110 D28 -3.13927 -0.00009 -0.00091 0.00131 0.00011 -3.13916 D29 1.27291 0.00007 -0.00540 0.01922 0.01385 1.28676 D30 1.41304 0.00051 -0.00988 0.02367 0.01335 1.42639 D31 -1.86793 -0.00006 -0.00591 0.02030 0.01431 -1.85363 D32 -1.72781 0.00039 -0.01039 0.02475 0.01381 -1.71399 Item Value Threshold Converged? Maximum Force 0.006078 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.046425 0.001800 NO RMS Displacement 0.011756 0.001200 NO Predicted change in Energy=-3.632889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909270 -1.494752 0.420912 2 6 0 -0.964054 1.523652 0.482711 3 6 0 -1.789533 0.738920 -0.206986 4 6 0 -1.886031 -0.714508 -0.048369 5 1 0 -1.006399 -2.565982 0.508197 6 1 0 -0.920455 2.594961 0.352691 7 1 0 -2.475255 1.161684 -0.948002 8 1 0 -2.844046 -1.140495 -0.363677 9 1 0 0.062601 -1.127564 0.731312 10 1 0 -0.277409 1.155326 1.230285 11 6 0 2.610619 -0.682023 -0.373632 12 1 0 1.826222 -1.292192 -0.802168 13 1 0 3.472073 -1.257638 -0.058577 14 6 0 2.519893 0.636517 -0.244374 15 1 0 3.300082 1.251977 0.186657 16 1 0 1.655763 1.207240 -0.558840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.019534 0.000000 3 C 2.481615 1.331503 0.000000 4 C 1.335316 2.478194 1.465239 0.000000 5 H 1.079161 4.089933 3.470903 2.124024 0.000000 6 H 4.090297 1.080050 2.124482 3.470702 5.164001 7 H 3.373854 2.112270 1.094554 2.162550 4.263045 8 H 2.117649 3.368742 2.160730 1.094841 2.483772 9 H 1.084301 2.853905 2.791875 2.139085 1.805987 10 H 2.842049 1.079821 2.127360 2.778291 3.860178 11 C 3.698844 4.286795 4.626898 4.508515 4.172499 12 H 3.003310 4.167197 4.189671 3.831808 3.370956 13 H 4.413875 5.263819 5.629633 5.385570 4.699969 14 C 4.091952 3.667908 4.310805 4.612576 4.822562 15 H 5.031703 4.283027 5.130533 5.551402 5.764198 16 H 3.852281 2.836968 3.494738 4.061773 4.739503 6 7 8 9 10 6 H 0.000000 7 H 2.482637 0.000000 8 H 4.262279 2.403637 0.000000 9 H 3.868713 3.808079 3.106086 0.000000 10 H 1.804502 3.094431 3.794620 2.361391 0.000000 11 C 4.871822 5.440153 5.473908 2.812793 3.780094 12 H 4.897743 4.954339 4.693260 2.342867 3.813984 13 H 5.857128 6.481890 6.324568 3.502191 4.641355 14 C 4.003496 5.071725 5.651889 3.178401 3.204479 15 H 4.432167 5.886436 6.616427 4.054645 3.727861 16 H 3.064891 4.149558 5.079196 3.107084 2.634544 11 12 13 14 15 11 C 0.000000 12 H 1.082232 0.000000 13 H 1.082911 1.806363 0.000000 14 C 1.327963 2.124201 2.128142 0.000000 15 H 2.128294 3.102069 2.527427 1.083177 0.000000 16 H 2.124939 2.517027 3.102397 1.082282 1.805977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914363 -1.508681 0.362186 2 6 0 -1.027961 1.508594 0.389176 3 6 0 -1.789495 0.702351 -0.347667 4 6 0 -1.870366 -0.751154 -0.181209 5 1 0 -0.997863 -2.580722 0.453531 6 1 0 -0.994904 2.579325 0.251512 7 1 0 -2.429964 1.105507 -1.138434 8 1 0 -2.796449 -1.197865 -0.557370 9 1 0 0.026945 -1.120540 0.735007 10 1 0 -0.388011 1.159940 1.185994 11 6 0 2.636682 -0.637142 -0.196337 12 1 0 1.894929 -1.265749 -0.671610 13 1 0 3.484613 -1.193632 0.183171 14 6 0 2.513374 0.680567 -0.087133 15 1 0 3.250661 1.314406 0.390285 16 1 0 1.662821 1.232120 -0.466186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4624151 1.5890363 1.2315737 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4678404891 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000600 -0.000138 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.710888134835E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421202 0.000090600 -0.001434483 2 6 0.002444822 0.003121737 0.001775987 3 6 -0.002923097 0.000304149 -0.002403471 4 6 0.000386477 -0.002829344 0.000313071 5 1 -0.000023239 -0.000559022 0.000741084 6 1 0.000122495 0.000220979 0.000078069 7 1 -0.000006150 -0.000123644 -0.000314905 8 1 0.000251468 -0.000209220 0.000411139 9 1 -0.001464872 0.000035191 -0.000002973 10 1 0.000691053 0.000024016 0.000988161 11 6 0.000430351 0.000618173 0.000851056 12 1 0.000160931 -0.000127815 -0.000468468 13 1 -0.000510685 0.000579318 -0.000379933 14 6 0.000798537 -0.000540586 0.000507077 15 1 -0.000495915 -0.000672215 -0.000469244 16 1 -0.000283378 0.000067681 -0.000192167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121737 RMS 0.001053085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005141088 RMS 0.000794383 Search for a local minimum. Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -7.18D-05 DEPred=-3.63D-05 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 1.0503D+00 2.6274D-01 Trust test= 1.98D+00 RLast= 8.76D-02 DXMaxT set to 6.25D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00064 0.00098 0.00714 0.00971 Eigenvalues --- 0.01366 0.01767 0.01841 0.02155 0.02269 Eigenvalues --- 0.02558 0.02961 0.03078 0.03517 0.04060 Eigenvalues --- 0.06082 0.09388 0.12243 0.13194 0.14094 Eigenvalues --- 0.14913 0.15719 0.15997 0.16008 0.16057 Eigenvalues --- 0.16151 0.17505 0.20931 0.30249 0.34052 Eigenvalues --- 0.34315 0.34694 0.34874 0.35558 0.35866 Eigenvalues --- 0.35962 0.36020 0.37184 0.38601 0.57641 Eigenvalues --- 0.61736 0.71805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-7.77477016D-05. DidBck=T Rises=F RFO-DIIS coefs: -3.83828 1.56480 3.27348 Iteration 1 RMS(Cart)= 0.12150417 RMS(Int)= 0.03670078 Iteration 2 RMS(Cart)= 0.04364270 RMS(Int)= 0.00404183 Iteration 3 RMS(Cart)= 0.00298774 RMS(Int)= 0.00291605 Iteration 4 RMS(Cart)= 0.00000645 RMS(Int)= 0.00291604 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00291604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52338 -0.00065 0.00051 0.00054 0.00172 2.52510 R2 2.03932 0.00062 0.00246 -0.00033 0.00213 2.04145 R3 2.04903 -0.00102 -0.00650 0.00007 -0.00879 2.04024 R4 5.67543 -0.00011 -0.60526 0.39215 -0.20608 5.46935 R5 2.51618 0.00514 0.01018 -0.00578 0.00540 2.52158 R6 2.04100 0.00021 0.00035 -0.00021 0.00014 2.04114 R7 2.04057 0.00103 0.00613 -0.00507 0.00141 2.04198 R8 5.36109 -0.00027 0.04112 0.01995 0.06046 5.42156 R9 2.76890 0.00329 0.00741 -0.00399 0.00489 2.77379 R10 2.06841 0.00017 -0.00046 0.00015 -0.00031 2.06810 R11 2.06895 -0.00026 -0.00115 0.00086 -0.00029 2.06866 R12 4.42738 0.00040 0.71311 -0.26338 0.44209 4.86946 R13 4.97857 0.00019 -0.06167 0.14182 0.08108 5.05964 R14 2.04512 0.00045 0.00259 -0.00280 -0.00126 2.04386 R15 2.04640 -0.00082 -0.00558 0.00411 -0.00147 2.04494 R16 2.50949 -0.00092 -0.00028 -0.00237 -0.00409 2.50540 R17 2.04691 -0.00093 -0.00632 0.00448 -0.00185 2.04506 R18 2.04522 0.00024 0.00252 -0.00285 -0.00086 2.04436 A1 2.14434 0.00045 0.00211 0.00351 0.01113 2.15547 A2 2.16322 -0.00059 -0.00188 -0.00274 -0.00827 2.15495 A3 2.07570 -0.00002 -0.36020 0.15943 -0.19788 1.87782 A4 1.97542 0.00015 0.00014 -0.00096 -0.00265 1.97277 A5 1.75368 0.00008 -0.14307 0.08821 -0.04995 1.70373 A6 2.14988 0.00018 -0.00582 0.00545 -0.00067 2.14921 A7 2.15532 0.00022 0.01021 -0.00813 0.00267 2.15799 A8 1.89294 -0.00076 -0.05622 -0.01117 -0.06592 1.82703 A9 1.97797 -0.00039 -0.00434 0.00266 -0.00198 1.97599 A10 1.59995 0.00040 0.09914 -0.04274 0.05455 1.65450 A11 2.17653 -0.00005 0.01715 -0.00809 0.01319 2.18971 A12 2.10765 0.00021 -0.01204 0.00551 -0.00856 2.09909 A13 1.99891 -0.00015 -0.00486 0.00234 -0.00457 1.99435 A14 2.17666 -0.00001 0.01645 -0.00679 0.01383 2.19049 A15 2.11056 -0.00038 -0.01623 0.00812 -0.01023 2.10033 A16 1.99588 0.00039 -0.00012 -0.00128 -0.00352 1.99237 A17 1.97370 -0.00015 0.00226 -0.00217 0.00126 1.97496 A18 2.15176 0.00059 -0.00126 0.00253 -0.00107 2.15069 A19 2.15772 -0.00044 -0.00099 -0.00036 -0.00019 2.15753 A20 2.13759 0.00028 0.07269 -0.06082 0.01367 2.15126 A21 1.82018 0.00043 -0.06641 0.03614 -0.03727 1.78291 A22 2.15759 -0.00033 -0.00061 -0.00090 -0.00060 2.15698 A23 2.15299 0.00025 -0.00291 0.00339 -0.00133 2.15166 A24 1.97261 0.00008 0.00353 -0.00251 0.00193 1.97454 A25 2.33154 -0.00006 -0.27128 0.13812 -0.13144 2.20010 A26 1.95861 -0.00021 -0.27416 0.14333 -0.12950 1.82911 D1 -3.12118 -0.00042 -0.01599 -0.00833 -0.02415 3.13785 D2 0.00599 -0.00034 -0.00378 -0.00490 -0.00737 -0.00138 D3 -0.00349 0.00014 0.01550 -0.01916 0.00207 -0.00143 D4 3.12367 0.00022 0.02771 -0.01572 0.01885 -3.14066 D5 -0.90137 0.00023 -0.61907 0.34002 -0.28706 -1.18843 D6 2.22580 0.00031 -0.60686 0.34346 -0.27028 1.95552 D7 1.67959 -0.00025 0.27642 -0.15709 0.12614 1.80573 D8 -2.21051 0.00046 -0.08867 0.07533 -0.01902 -2.22954 D9 -3.13036 -0.00025 -0.02449 0.01991 -0.00339 -3.13375 D10 -0.00420 -0.00003 0.00351 -0.00085 0.00313 -0.00107 D11 0.00430 -0.00012 -0.01577 0.01606 0.00142 0.00572 D12 3.13045 0.00010 0.01222 -0.00469 0.00794 3.13839 D13 1.32422 -0.00028 -0.10753 0.08127 -0.02341 1.30081 D14 -1.83281 -0.00006 -0.07953 0.06051 -0.01689 -1.84970 D15 -1.74107 0.00026 -0.09050 0.03456 -0.05682 -1.79790 D16 2.34407 0.00010 -0.11049 0.05025 -0.05954 2.28453 D17 -0.42589 0.00003 0.70571 -0.40242 0.30472 -0.12116 D18 2.72929 -0.00004 0.69430 -0.40573 0.28891 3.01820 D19 2.73029 -0.00018 0.67930 -0.38285 0.29859 3.02888 D20 -0.39772 -0.00025 0.66790 -0.38616 0.28277 -0.11495 D21 2.05273 0.00007 -0.25935 0.12433 -0.13353 1.91919 D22 1.97302 0.00029 -0.32282 0.16847 -0.15661 1.81641 D23 -1.08451 -0.00025 -0.26542 0.12585 -0.13726 -1.22176 D24 -1.16422 -0.00002 -0.32889 0.17000 -0.16033 -1.32455 D25 3.13788 0.00040 0.00520 -0.00230 0.00174 3.13962 D26 -0.00238 0.00027 -0.00274 0.00764 0.00352 0.00114 D27 0.00110 0.00005 -0.00152 -0.00062 -0.00237 -0.00127 D28 -3.13916 -0.00008 -0.00946 0.00933 -0.00060 -3.13976 D29 1.28676 0.00006 -0.11977 0.09158 -0.02833 1.25843 D30 1.42639 0.00041 -0.16115 0.11379 -0.04835 1.37804 D31 -1.85363 -0.00006 -0.12696 0.10057 -0.02672 -1.88035 D32 -1.71399 0.00029 -0.16833 0.12278 -0.04675 -1.76074 Item Value Threshold Converged? Maximum Force 0.005141 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.700729 0.001800 NO RMS Displacement 0.161774 0.001200 NO Predicted change in Energy=-5.066946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900472 -1.504845 0.517089 2 6 0 -0.922727 1.515908 0.535608 3 6 0 -1.730582 0.738417 -0.187853 4 6 0 -1.761041 -0.728550 -0.147956 5 1 0 -0.955351 -2.583695 0.526755 6 1 0 -0.937045 2.594582 0.481486 7 1 0 -2.453830 1.184738 -0.877344 8 1 0 -2.576664 -1.175520 -0.725298 9 1 0 -0.079469 -1.118408 1.102122 10 1 0 -0.191761 1.134115 1.233856 11 6 0 2.488998 -0.672951 -0.376977 12 1 0 1.676479 -1.263399 -0.778188 13 1 0 3.310845 -1.273729 -0.010034 14 6 0 2.474691 0.652255 -0.339923 15 1 0 3.283474 1.248687 0.061693 16 1 0 1.649256 1.247518 -0.706898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.020892 0.000000 3 C 2.493642 1.334360 0.000000 4 C 1.336225 2.491509 1.467825 0.000000 5 H 1.080288 4.099742 3.485409 2.132120 0.000000 6 H 4.099745 1.080126 2.126749 3.481145 5.178507 7 H 3.404588 2.109594 1.094390 2.161627 4.291622 8 H 2.112250 3.401349 2.160522 1.094690 2.485810 9 H 1.079650 2.823410 2.799645 2.131284 1.801466 10 H 2.824914 1.080568 2.132089 2.800280 3.860722 11 C 3.602763 4.154970 4.453379 4.256568 4.041189 12 H 2.894256 4.025727 3.995476 3.535505 3.220650 13 H 4.250467 5.099307 5.431054 5.102967 4.494951 14 C 4.096251 3.613156 4.208904 4.459248 4.794547 15 H 5.029386 4.241241 5.046128 5.422227 5.733330 16 H 3.946487 2.868963 3.457152 3.980877 4.794170 6 7 8 9 10 6 H 0.000000 7 H 2.476837 0.000000 8 H 4.284664 2.368337 0.000000 9 H 3.860948 3.854914 3.094949 0.000000 10 H 1.804015 3.094623 3.854927 2.259165 0.000000 11 C 4.811600 5.304048 5.102433 2.997196 3.612027 12 H 4.827142 4.802360 4.254379 2.576808 3.645094 13 H 5.766280 6.326750 5.931611 3.571448 4.428682 14 C 4.010896 4.986249 5.385671 3.426145 3.133517 15 H 4.449768 5.813995 6.390411 4.242053 3.669380 16 H 3.148935 4.107105 4.871329 3.443639 2.677448 11 12 13 14 15 11 C 0.000000 12 H 1.081566 0.000000 13 H 1.082134 1.805912 0.000000 14 C 1.325801 2.121072 2.125416 0.000000 15 H 2.125163 3.098130 2.523584 1.082200 0.000000 16 H 2.121843 2.512076 3.098900 1.081828 1.805935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940939 -1.510395 0.439804 2 6 0 -0.987902 1.510127 0.444948 3 6 0 -1.727967 0.723923 -0.339082 4 6 0 -1.750280 -0.743107 -0.296222 5 1 0 -0.988111 -2.589613 0.449063 6 1 0 -1.006061 2.588476 0.385733 7 1 0 -2.395912 1.162267 -1.087007 8 1 0 -2.512565 -1.198403 -0.936514 9 1 0 -0.173453 -1.115563 1.088430 10 1 0 -0.313477 1.136397 1.201985 11 6 0 2.503711 -0.654284 -0.177744 12 1 0 1.731242 -1.252469 -0.641694 13 1 0 3.297453 -1.247313 0.257348 14 6 0 2.476218 0.670876 -0.147024 15 1 0 3.244885 1.275019 0.317002 16 1 0 1.678946 1.258362 -0.582421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3128073 1.6894791 1.2996458 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0730247887 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002282 0.002103 0.004686 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712456877717E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998748 0.001213923 -0.000703320 2 6 0.000804023 0.000277439 0.000505138 3 6 -0.000749925 -0.000178157 -0.000569713 4 6 0.000139335 -0.001753980 0.000578949 5 1 -0.000440290 0.000317256 -0.000432088 6 1 -0.000009949 0.000044818 -0.000031744 7 1 -0.000158618 -0.000024468 -0.000345465 8 1 0.000041768 -0.000142705 -0.000101877 9 1 0.001058025 0.000334727 0.000603815 10 1 0.000382181 -0.000068271 0.000472482 11 6 0.000625706 -0.002036980 0.000387388 12 1 -0.000413338 -0.000549687 -0.000349830 13 1 -0.000224035 0.000189269 -0.000201037 14 6 0.000572836 0.002141491 0.000703569 15 1 -0.000211637 -0.000167201 -0.000263144 16 1 -0.000417332 0.000402525 -0.000253123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141491 RMS 0.000681452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160014 RMS 0.000433549 Search for a local minimum. Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 15 18 20 21 DE= 1.57D-04 DEPred=-5.07D-04 R=-3.10D-01 Trust test=-3.10D-01 RLast= 9.76D-01 DXMaxT set to 3.12D-01 ITU= -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00007 0.00074 0.00094 0.00729 0.00814 Eigenvalues --- 0.01357 0.01763 0.01810 0.02164 0.02253 Eigenvalues --- 0.02465 0.02989 0.03208 0.03791 0.04448 Eigenvalues --- 0.05995 0.09629 0.10924 0.12794 0.14366 Eigenvalues --- 0.14799 0.15665 0.15864 0.15998 0.16057 Eigenvalues --- 0.16316 0.17117 0.21025 0.29009 0.32688 Eigenvalues --- 0.34297 0.34708 0.35106 0.35723 0.35866 Eigenvalues --- 0.35955 0.36624 0.36877 0.41838 0.53939 Eigenvalues --- 0.60463 1.01087 Eigenvalue 1 is 7.40D-05 Eigenvector: R12 D17 D19 D18 D20 1 0.44792 0.31355 0.30715 0.30389 0.29750 D5 D6 R4 A3 D24 1 -0.27735 -0.26715 -0.22435 -0.21035 -0.16091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-2.91182327D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91136 -4.35487 2.79681 1.64670 Maximum step size ( 0.312) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.09706202 RMS(Int)= 0.00886395 Iteration 2 RMS(Cart)= 0.00770833 RMS(Int)= 0.00644880 Iteration 3 RMS(Cart)= 0.00005308 RMS(Int)= 0.00644870 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00644870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52510 -0.00142 0.00044 -0.00070 -0.00174 2.52336 R2 2.04145 -0.00030 0.00029 -0.00025 0.00004 2.04149 R3 2.04024 0.00120 0.00216 -0.00018 0.00511 2.04536 R4 5.46935 0.00014 -0.20511 -0.00254 -0.21759 5.25176 R5 2.52158 0.00144 0.00164 0.00048 -0.00103 2.52055 R6 2.04114 0.00005 0.00017 0.00004 0.00021 2.04136 R7 2.04198 0.00055 0.00125 0.00000 0.00039 2.04237 R8 5.42156 -0.00013 0.01039 -0.00428 0.00741 5.42897 R9 2.77379 0.00028 -0.00010 -0.00002 -0.00417 2.76962 R10 2.06810 0.00031 0.00013 0.00022 0.00034 2.06844 R11 2.06866 0.00008 0.00010 -0.00001 0.00009 2.06875 R12 4.86946 -0.00014 0.15270 -0.00837 0.15388 5.02334 R13 5.05964 0.00005 -0.07843 -0.00288 -0.08208 4.97756 R14 2.04386 0.00064 0.00173 0.00023 0.00484 2.04870 R15 2.04494 -0.00034 -0.00108 -0.00020 -0.00128 2.04366 R16 2.50540 0.00216 0.00130 0.00076 0.00610 2.51151 R17 2.04506 -0.00035 -0.00125 -0.00016 -0.00141 2.04365 R18 2.04436 0.00043 0.00106 0.00023 0.00287 2.04722 A1 2.15547 -0.00083 -0.00538 -0.00014 -0.01814 2.13733 A2 2.15495 0.00059 0.00438 0.00006 0.01311 2.16806 A3 1.87782 0.00045 -0.08905 -0.00035 -0.09889 1.77893 A4 1.97277 0.00024 0.00097 0.00008 0.00502 1.97779 A5 1.70373 -0.00006 -0.04772 0.00269 -0.05445 1.64928 A6 2.14921 -0.00015 -0.00171 0.00024 0.00148 2.15068 A7 2.15799 0.00026 0.00274 -0.00015 -0.00090 2.15708 A8 1.82703 0.00019 0.00747 -0.00105 0.00193 1.82896 A9 1.97599 -0.00011 -0.00101 -0.00009 -0.00057 1.97542 A10 1.65450 -0.00016 0.02970 0.00212 0.03593 1.69043 A11 2.18971 -0.00020 0.00250 0.00048 -0.01073 2.17899 A12 2.09909 0.00027 -0.00312 0.00005 0.00376 2.10285 A13 1.99435 -0.00007 0.00071 -0.00054 0.00700 2.00135 A14 2.19049 -0.00026 0.00277 -0.00004 -0.00819 2.18230 A15 2.10033 0.00001 -0.00426 0.00001 0.00122 2.10154 A16 1.99237 0.00025 0.00148 0.00003 0.00698 1.99934 A17 1.97496 0.00004 0.00069 -0.00023 -0.00176 1.97320 A18 2.15069 -0.00009 -0.00051 0.00019 0.00411 2.15480 A19 2.15753 0.00005 -0.00018 0.00004 -0.00235 2.15518 A20 2.15126 -0.00005 0.03177 -0.00027 0.02502 2.17627 A21 1.78291 -0.00027 -0.01010 -0.00032 0.00709 1.79000 A22 2.15698 0.00016 0.00040 0.00002 -0.00116 2.15583 A23 2.15166 -0.00027 -0.00160 0.00028 0.00183 2.15349 A24 1.97454 0.00011 0.00120 -0.00029 -0.00067 1.97387 A25 2.20010 -0.00012 -0.07652 0.00064 -0.07818 2.12192 A26 1.82911 -0.00022 -0.07710 0.00047 -0.07821 1.75090 D1 3.13785 0.00001 0.00042 -0.00224 -0.00240 3.13546 D2 -0.00138 -0.00002 0.00001 0.00015 -0.00325 -0.00463 D3 -0.00143 0.00003 0.00206 -0.00277 -0.00757 -0.00900 D4 -3.14066 0.00000 0.00164 -0.00038 -0.00843 3.13410 D5 -1.18843 -0.00019 -0.17479 0.00100 -0.15714 -1.34557 D6 1.95552 -0.00022 -0.17521 0.00339 -0.15800 1.79753 D7 1.80573 0.00053 0.07711 0.00028 0.05779 1.86352 D8 -2.22954 -0.00025 -0.03241 0.00135 -0.01665 -2.24619 D9 -3.13375 0.00007 -0.00895 0.00395 -0.00734 -3.14109 D10 -0.00107 0.00006 0.00034 0.00163 0.00145 0.00037 D11 0.00572 -0.00003 -0.00497 0.00193 -0.00452 0.00120 D12 3.13839 -0.00004 0.00432 -0.00039 0.00427 -3.14052 D13 1.30081 0.00020 -0.05260 0.00191 -0.05579 1.24502 D14 -1.84970 0.00019 -0.04331 -0.00041 -0.04700 -1.89670 D15 -1.79790 -0.00010 -0.01195 0.00124 -0.00699 -1.80489 D16 2.28453 0.00007 -0.02507 0.00047 -0.02370 2.26083 D17 -0.12116 -0.00005 0.22115 -0.00274 0.21704 0.09588 D18 3.01820 -0.00003 0.22158 -0.00500 0.21785 -3.04714 D19 3.02888 -0.00004 0.21240 -0.00055 0.20871 -3.04560 D20 -0.11495 -0.00002 0.21283 -0.00281 0.20952 0.09457 D21 1.91919 0.00016 -0.07336 0.00013 -0.07839 1.84080 D22 1.81641 0.00012 -0.09108 0.00023 -0.08293 1.73348 D23 -1.22176 0.00018 -0.07459 0.00024 -0.08203 -1.30379 D24 -1.32455 0.00014 -0.09231 0.00034 -0.08656 -1.41111 D25 3.13962 0.00003 0.00151 0.00018 0.00584 -3.13772 D26 0.00114 0.00002 -0.00161 0.00028 0.00256 0.00370 D27 -0.00127 0.00005 0.00015 0.00030 0.00183 0.00057 D28 -3.13976 0.00004 -0.00297 0.00040 -0.00145 -3.14120 D29 1.25843 -0.00011 -0.05161 -0.00061 -0.05086 1.20757 D30 1.37804 -0.00004 -0.06248 0.00003 -0.05723 1.32080 D31 -1.88035 -0.00012 -0.05443 -0.00052 -0.05383 -1.93418 D32 -1.76074 -0.00005 -0.06531 0.00012 -0.06021 -1.82095 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.384076 0.001800 NO RMS Displacement 0.100777 0.001200 NO Predicted change in Energy=-2.880382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888872 -1.495362 0.558126 2 6 0 -0.888094 1.500783 0.544755 3 6 0 -1.714152 0.733838 -0.168331 4 6 0 -1.679546 -0.731044 -0.199303 5 1 0 -0.901655 -2.574283 0.504912 6 1 0 -0.937452 2.579888 0.548455 7 1 0 -2.491988 1.185717 -0.791919 8 1 0 -2.373420 -1.187504 -0.912488 9 1 0 -0.176999 -1.110237 1.276742 10 1 0 -0.102982 1.108616 1.175528 11 6 0 2.398314 -0.666301 -0.355909 12 1 0 1.560160 -1.242619 -0.730988 13 1 0 3.192487 -1.283344 0.041706 14 6 0 2.446207 0.661545 -0.385158 15 1 0 3.283264 1.237259 -0.014444 16 1 0 1.649531 1.278173 -0.783545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.996175 0.000000 3 C 2.485591 1.333817 0.000000 4 C 1.335307 2.482151 1.465618 0.000000 5 H 1.080308 4.075284 3.472330 2.120982 0.000000 6 H 4.075551 1.080239 2.127192 3.474495 5.154479 7 H 3.403056 2.111502 1.094571 2.164540 4.283519 8 H 2.112194 3.399505 2.163321 1.094737 2.469467 9 H 1.082355 2.803371 2.802086 2.140126 1.806731 10 H 2.789178 1.080773 2.131264 2.785689 3.827709 11 C 3.511181 4.038308 4.348328 4.081380 3.907840 12 H 2.779110 3.892008 3.865757 3.322663 3.059627 13 H 4.119360 4.965437 5.309260 4.909157 4.317764 14 C 4.082252 3.561829 4.166633 4.358404 4.740358 15 H 5.020137 4.216916 5.025065 5.342085 5.684289 16 H 3.992000 2.872887 3.462535 3.932053 4.796884 6 7 8 9 10 6 H 0.000000 7 H 2.481310 0.000000 8 H 4.288310 2.379238 0.000000 9 H 3.837410 3.861339 3.102089 0.000000 10 H 1.803940 3.095827 3.845370 2.222394 0.000000 11 C 4.741619 5.247393 4.832274 3.081374 3.428136 12 H 4.742003 4.724450 3.938150 2.658237 3.453860 13 H 5.677830 6.253355 5.647918 3.592870 4.226954 14 C 4.000103 4.982568 5.189013 3.575239 3.022247 15 H 4.464745 5.827578 6.219649 4.376222 3.591552 16 H 3.187659 4.142560 4.720203 3.644927 2.634012 11 12 13 14 15 11 C 0.000000 12 H 1.084126 0.000000 13 H 1.081457 1.806435 0.000000 14 C 1.329031 2.128501 2.126438 0.000000 15 H 2.126800 3.103598 2.522862 1.081453 0.000000 16 H 2.127094 2.522922 3.102116 1.083344 1.806177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947951 -1.497466 0.468810 2 6 0 -0.948929 1.498700 0.461370 3 6 0 -1.709472 0.732535 -0.321977 4 6 0 -1.670895 -0.732254 -0.352681 5 1 0 -0.955036 -2.576287 0.412597 6 1 0 -0.999469 2.577755 0.462881 7 1 0 -2.430899 1.185049 -1.009626 8 1 0 -2.300042 -1.187829 -1.124092 9 1 0 -0.301272 -1.113222 1.247049 10 1 0 -0.220933 1.105890 1.156922 11 6 0 2.405165 -0.663935 -0.155879 12 1 0 1.603151 -1.240164 -0.603163 13 1 0 3.162571 -1.281143 0.307737 14 6 0 2.454119 0.664005 -0.178300 15 1 0 3.255417 1.239640 0.264539 16 1 0 1.694286 1.280798 -0.642902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2997491 1.7638265 1.3518518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7089290207 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001694 0.000911 0.003102 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712739212131E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105132 -0.001258629 -0.000377454 2 6 0.001106521 0.001987048 0.000855198 3 6 -0.001413670 0.000868758 -0.000950299 4 6 0.000060741 -0.001244335 -0.000187875 5 1 0.000495160 -0.000332848 0.000525245 6 1 -0.000075110 -0.000002689 -0.000018507 7 1 -0.000028708 -0.000227684 -0.000071606 8 1 -0.000092725 0.000117473 0.000178730 9 1 -0.000865725 0.000049407 -0.000340871 10 1 0.000604621 0.000002456 0.000404133 11 6 0.000011727 0.001900656 -0.000326237 12 1 0.000382479 0.000724132 0.000285099 13 1 -0.000086613 0.000106973 -0.000050767 14 6 -0.000311354 -0.002115150 0.000048038 15 1 -0.000114575 -0.000133586 -0.000018829 16 1 0.000222099 -0.000441982 0.000046001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115150 RMS 0.000712626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480924 RMS 0.000555491 Search for a local minimum. Step number 22 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 21 22 DE= 2.82D-05 DEPred=-2.88D-04 R=-9.80D-02 Trust test=-9.80D-02 RLast= 6.22D-01 DXMaxT set to 1.56D-01 ITU= -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- -0.00023 0.00002 0.00099 0.00406 0.00780 Eigenvalues --- 0.01386 0.01703 0.01761 0.02153 0.02230 Eigenvalues --- 0.02432 0.02981 0.03289 0.03861 0.04405 Eigenvalues --- 0.05622 0.09836 0.11565 0.12825 0.14228 Eigenvalues --- 0.14839 0.15692 0.15863 0.15996 0.15997 Eigenvalues --- 0.16119 0.17605 0.21247 0.28174 0.32567 Eigenvalues --- 0.34342 0.34704 0.34895 0.35651 0.35864 Eigenvalues --- 0.36069 0.36435 0.36712 0.41241 0.58701 Eigenvalues --- 0.64654 0.98051 Eigenvalue 2 is 2.16D-05 Eigenvector: R12 R13 D6 D5 A3 1 -0.59761 -0.33093 0.27337 0.25283 0.23899 D18 D17 D20 D19 R4 1 -0.21729 -0.19782 -0.19046 -0.17099 0.15153 Use linear search instead of GDIIS. RFO step: Lambda=-2.32558273D-04 EMin=-2.30081700D-04 I= 1 Eig= -2.30D-04 Dot1= 8.27D-06 I= 1 Stepn= 3.90D-01 RXN= 3.90D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.27D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.90D-01 in eigenvector direction(s). Step.Grad= -2.95D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.156) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05897826 RMS(Int)= 0.00237754 Iteration 2 RMS(Cart)= 0.00279594 RMS(Int)= 0.00069571 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00069571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52336 0.00052 0.00000 0.00069 0.00025 2.52361 R2 2.04149 0.00030 0.00000 -0.00029 -0.00029 2.04119 R3 2.04536 -0.00066 0.00000 0.00182 0.00173 2.04708 R4 5.25176 0.00007 0.00000 0.07342 0.07340 5.32516 R5 2.52055 0.00248 0.00000 0.00085 0.00084 2.52139 R6 2.04136 0.00000 0.00000 -0.00016 -0.00016 2.04119 R7 2.04237 0.00064 0.00000 0.00030 0.00076 2.04313 R8 5.42897 -0.00003 0.00000 -0.07459 -0.07491 5.35406 R9 2.76962 0.00222 0.00000 0.00387 0.00347 2.77308 R10 2.06844 -0.00003 0.00000 -0.00058 -0.00058 2.06786 R11 2.06875 -0.00011 0.00000 -0.00056 -0.00056 2.06819 R12 5.02334 0.00010 0.00000 0.06079 0.06087 5.08421 R13 4.97756 0.00000 0.00000 0.17901 0.17921 5.15677 R14 2.04870 -0.00036 0.00000 -0.00267 -0.00264 2.04606 R15 2.04366 -0.00014 0.00000 0.00048 0.00048 2.04414 R16 2.51151 -0.00229 0.00000 -0.00390 -0.00350 2.50800 R17 2.04365 -0.00017 0.00000 0.00048 0.00048 2.04413 R18 2.04722 -0.00031 0.00000 -0.00176 -0.00135 2.04587 A1 2.13733 0.00095 0.00000 0.00916 0.00946 2.14679 A2 2.16806 -0.00088 0.00000 -0.00517 -0.00553 2.16253 A3 1.77893 -0.00033 0.00000 -0.00623 -0.00676 1.77217 A4 1.97779 -0.00007 0.00000 -0.00400 -0.00395 1.97384 A5 1.64928 0.00015 0.00000 0.00376 0.00407 1.65336 A6 2.15068 0.00004 0.00000 0.00059 -0.00137 2.14932 A7 2.15708 0.00010 0.00000 0.00128 0.00237 2.15945 A8 1.82896 -0.00060 0.00000 -0.06491 -0.06587 1.76309 A9 1.97542 -0.00013 0.00000 -0.00187 -0.00103 1.97439 A10 1.69043 0.00046 0.00000 -0.04890 -0.04994 1.64049 A11 2.17899 0.00019 0.00000 0.00348 0.00278 2.18177 A12 2.10285 0.00015 0.00000 -0.00085 -0.00051 2.10234 A13 2.00135 -0.00034 0.00000 -0.00263 -0.00230 1.99905 A14 2.18230 0.00005 0.00000 0.00030 -0.00091 2.18139 A15 2.10154 0.00007 0.00000 0.00096 0.00153 2.10307 A16 1.99934 -0.00011 0.00000 -0.00125 -0.00068 1.99867 A17 1.97320 -0.00014 0.00000 -0.00078 -0.00104 1.97216 A18 2.15480 0.00035 0.00000 0.00148 0.00200 2.15680 A19 2.15518 -0.00021 0.00000 -0.00069 -0.00095 2.15423 A20 2.17627 0.00056 0.00000 -0.04254 -0.04269 2.13358 A21 1.79000 0.00065 0.00000 -0.03689 -0.03707 1.75293 A22 2.15583 -0.00020 0.00000 -0.00102 -0.00147 2.15435 A23 2.15349 0.00028 0.00000 0.00215 0.00306 2.15655 A24 1.97387 -0.00009 0.00000 -0.00113 -0.00158 1.97228 A25 2.12192 0.00011 0.00000 0.01859 0.01796 2.13988 A26 1.75090 0.00003 0.00000 0.01148 0.01375 1.76465 D1 3.13546 0.00015 0.00000 0.02698 0.02718 -3.12055 D2 -0.00463 0.00006 0.00000 0.01395 0.01396 0.00933 D3 -0.00900 0.00026 0.00000 0.02211 0.02213 0.01313 D4 3.13410 0.00017 0.00000 0.00908 0.00891 -3.14018 D5 -1.34557 0.00046 0.00000 0.03063 0.03091 -1.31465 D6 1.79753 0.00037 0.00000 0.01759 0.01770 1.81522 D7 1.86352 -0.00042 0.00000 -0.00810 -0.00856 1.85497 D8 -2.24619 0.00055 0.00000 0.00118 0.00100 -2.24519 D9 -3.14109 -0.00024 0.00000 -0.02407 -0.02404 3.11806 D10 0.00037 -0.00001 0.00000 -0.01606 -0.01587 -0.01549 D11 0.00120 -0.00005 0.00000 -0.01671 -0.01659 -0.01539 D12 -3.14052 0.00018 0.00000 -0.00870 -0.00842 3.13425 D13 1.24502 -0.00039 0.00000 0.08969 0.08874 1.33376 D14 -1.89670 -0.00016 0.00000 0.09770 0.09691 -1.79979 D15 -1.80489 0.00017 0.00000 -0.03255 -0.03022 -1.83511 D16 2.26083 0.00015 0.00000 0.01013 0.00751 2.26834 D17 0.09588 0.00016 0.00000 -0.12129 -0.12139 -0.02551 D18 -3.04714 0.00025 0.00000 -0.10892 -0.10887 3.12718 D19 -3.04560 -0.00006 0.00000 -0.12888 -0.12913 3.10846 D20 0.09457 0.00003 0.00000 -0.11652 -0.11661 -0.02204 D21 1.84080 -0.00011 0.00000 0.03371 0.03335 1.87415 D22 1.73348 0.00007 0.00000 0.03438 0.03386 1.76734 D23 -1.30379 -0.00031 0.00000 0.03563 0.03524 -1.26855 D24 -1.41111 -0.00013 0.00000 0.03630 0.03574 -1.37537 D25 -3.13772 0.00027 0.00000 -0.00280 -0.00298 -3.14070 D26 0.00370 0.00012 0.00000 -0.00180 -0.00235 0.00135 D27 0.00057 0.00005 0.00000 -0.00069 -0.00090 -0.00034 D28 -3.14120 -0.00010 0.00000 0.00031 -0.00027 -3.14147 D29 1.20757 0.00023 0.00000 0.05065 0.05130 1.25887 D30 1.32080 0.00045 0.00000 0.05194 0.05153 1.37233 D31 -1.93418 0.00009 0.00000 0.05156 0.05187 -1.88231 D32 -1.82095 0.00031 0.00000 0.05284 0.05210 -1.76885 Item Value Threshold Converged? Maximum Force 0.002481 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.231257 0.001800 NO RMS Displacement 0.059374 0.001200 NO Predicted change in Energy=-2.586471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883814 -1.495488 0.570629 2 6 0 -0.892278 1.503182 0.575155 3 6 0 -1.670598 0.737077 -0.191364 4 6 0 -1.676396 -0.730346 -0.184202 5 1 0 -0.902081 -2.574946 0.536468 6 1 0 -0.897778 2.582385 0.530182 7 1 0 -2.369612 1.190812 -0.900529 8 1 0 -2.394646 -1.185004 -0.873549 9 1 0 -0.155575 -1.104824 1.271002 10 1 0 -0.188852 1.111866 1.296962 11 6 0 2.396909 -0.670135 -0.390905 12 1 0 1.578092 -1.261854 -0.780402 13 1 0 3.209752 -1.273069 -0.008996 14 6 0 2.404765 0.656999 -0.383264 15 1 0 3.224460 1.245943 0.005747 16 1 0 1.592453 1.262528 -0.764797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.998686 0.000000 3 C 2.486767 1.334261 0.000000 4 C 1.335439 2.485983 1.467452 0.000000 5 H 1.080153 4.078324 3.477047 2.126377 0.000000 6 H 4.078098 1.080153 2.126745 3.477180 5.157337 7 H 3.404131 2.111335 1.094262 2.164375 4.289469 8 H 2.112975 3.403263 2.164258 1.094438 2.479484 9 H 1.083269 2.797968 2.797571 2.137930 1.805013 10 H 2.794428 1.081176 2.133344 2.792916 3.831401 11 C 3.516946 4.058981 4.308675 4.078991 3.920671 12 H 2.817952 3.947871 3.859622 3.351067 3.099938 13 H 4.140377 4.987530 5.281266 4.919318 4.347365 14 C 4.044486 3.536252 4.080664 4.315116 4.714510 15 H 4.971162 4.163883 4.925382 5.287740 5.648823 16 H 3.939787 2.833244 3.354464 3.872211 4.758383 6 7 8 9 10 6 H 0.000000 7 H 2.479860 0.000000 8 H 4.290022 2.376101 0.000000 9 H 3.833430 3.858425 3.101445 0.000000 10 H 1.803595 3.096920 3.853862 2.217091 0.000000 11 C 4.720408 5.142234 4.843246 3.076698 3.565190 12 H 4.756652 4.649126 3.974573 2.690449 3.615533 13 H 5.659244 6.163996 5.671374 3.604460 4.352465 14 C 3.930431 4.831894 5.164077 3.520789 3.123605 15 H 4.365083 5.667276 6.185225 4.307158 3.651836 16 H 3.101652 3.965039 4.679658 3.578329 2.728845 11 12 13 14 15 11 C 0.000000 12 H 1.082728 0.000000 13 H 1.081711 1.804856 0.000000 14 C 1.327179 2.126758 2.124440 0.000000 15 H 2.124506 3.101226 2.519098 1.081705 0.000000 16 H 2.126531 2.524472 3.100991 1.082628 1.804843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942787 -1.499005 0.479721 2 6 0 -0.964965 1.499598 0.478911 3 6 0 -1.664591 0.729116 -0.356034 4 6 0 -1.664513 -0.738310 -0.347233 5 1 0 -0.952973 -2.578572 0.445626 6 1 0 -0.971021 2.578715 0.431993 7 1 0 -2.296059 1.178885 -1.128281 8 1 0 -2.312951 -1.196990 -1.100184 9 1 0 -0.285152 -1.104260 1.244682 10 1 0 -0.330567 1.112281 1.264065 11 6 0 2.409925 -0.659724 -0.171304 12 1 0 1.633863 -1.255598 -0.634944 13 1 0 3.186059 -1.258526 0.286025 14 6 0 2.411131 0.667439 -0.164961 15 1 0 3.188124 1.260542 0.298283 16 1 0 1.635479 1.268839 -0.621869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2570449 1.7887642 1.3697536 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8326236674 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001003 0.001930 -0.001549 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712970515491E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000620270 -0.000442388 -0.000003880 2 6 0.001149609 0.001360607 0.000388159 3 6 -0.000777675 -0.000144363 -0.000830457 4 6 0.000313127 -0.000570521 0.000089548 5 1 -0.000329958 -0.000075907 0.000435140 6 1 -0.000493507 0.000088189 0.000423576 7 1 -0.000084011 -0.000115945 -0.000148347 8 1 -0.000035583 0.000070801 0.000130642 9 1 -0.000671278 -0.000129651 -0.000677384 10 1 0.000264996 -0.000041892 0.000134035 11 6 0.000340082 -0.000380267 0.000057025 12 1 -0.000185251 0.000376496 -0.000013256 13 1 -0.000076832 0.000021132 -0.000051964 14 6 0.000254276 0.000343321 0.000182032 15 1 -0.000072112 -0.000024760 -0.000060918 16 1 -0.000216151 -0.000334852 -0.000053951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360607 RMS 0.000415917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673895 RMS 0.000297133 Search for a local minimum. Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 23 20 ITU= 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99328. Iteration 1 RMS(Cart)= 0.14984849 RMS(Int)= 0.07866608 Iteration 2 RMS(Cart)= 0.09115390 RMS(Int)= 0.02487250 Iteration 3 RMS(Cart)= 0.02719536 RMS(Int)= 0.00056561 Iteration 4 RMS(Cart)= 0.00061182 RMS(Int)= 0.00009750 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52361 -0.00008 -0.00023 0.00000 -0.00023 2.52338 R2 2.04119 0.00007 -0.00186 0.00000 -0.00186 2.03933 R3 2.04708 -0.00085 0.00194 0.00000 0.00177 2.04885 R4 5.32516 0.00009 0.34792 0.00000 0.34817 5.67333 R5 2.52139 0.00167 -0.00518 0.00000 -0.00514 2.51625 R6 2.04119 0.00007 -0.00019 0.00000 -0.00019 2.04100 R7 2.04313 0.00028 -0.00254 0.00000 -0.00253 2.04060 R8 5.35406 -0.00001 0.00699 0.00000 0.00701 5.36106 R9 2.77308 0.00083 -0.00415 0.00000 -0.00412 2.76896 R10 2.06786 0.00010 0.00055 0.00000 0.00055 2.06840 R11 2.06819 -0.00009 0.00076 0.00000 0.00076 2.06895 R12 5.08421 -0.00005 -0.65243 0.00000 -0.65268 4.43154 R13 5.15677 -0.00001 -0.17701 0.00000 -0.17703 4.97974 R14 2.04606 0.00021 -0.00093 0.00000 -0.00097 2.04509 R15 2.04414 -0.00009 0.00225 0.00000 0.00225 2.04639 R16 2.50800 0.00030 0.00147 0.00000 0.00144 2.50945 R17 2.04413 -0.00009 0.00276 0.00000 0.00276 2.04689 R18 2.04587 0.00013 -0.00065 0.00000 -0.00065 2.04522 A1 2.14679 0.00020 -0.00244 0.00000 -0.00223 2.14456 A2 2.16253 -0.00035 0.00068 0.00000 0.00050 2.16303 A3 1.77217 -0.00022 0.30149 0.00000 0.30165 2.07382 A4 1.97384 0.00015 0.00157 0.00000 0.00154 1.97538 A5 1.65336 0.00045 0.09965 0.00000 0.09978 1.75314 A6 2.14932 0.00005 0.00056 0.00000 0.00052 2.14984 A7 2.15945 -0.00004 -0.00411 0.00000 -0.00408 2.15538 A8 1.76309 -0.00034 0.12898 0.00000 0.12908 1.89217 A9 1.97439 -0.00001 0.00355 0.00000 0.00356 1.97795 A10 1.64049 0.00057 -0.04027 0.00000 -0.04032 1.60017 A11 2.18177 0.00015 -0.00521 0.00000 -0.00507 2.17671 A12 2.10234 0.00010 0.00528 0.00000 0.00521 2.10754 A13 1.99905 -0.00026 -0.00013 0.00000 -0.00020 1.99884 A14 2.18139 0.00029 -0.00470 0.00000 -0.00456 2.17683 A15 2.10307 -0.00011 0.00743 0.00000 0.00737 2.11044 A16 1.99867 -0.00019 -0.00277 0.00000 -0.00283 1.99584 A17 1.97216 -0.00003 0.00153 0.00000 0.00154 1.97370 A18 2.15680 0.00000 -0.00501 0.00000 -0.00504 2.15176 A19 2.15423 0.00003 0.00347 0.00000 0.00349 2.15771 A20 2.13358 0.00026 0.00398 0.00000 0.00410 2.13768 A21 1.75293 0.00041 0.06680 0.00000 0.06657 1.81950 A22 2.15435 0.00007 0.00321 0.00000 0.00320 2.15756 A23 2.15655 -0.00007 -0.00353 0.00000 -0.00352 2.15302 A24 1.97228 0.00001 0.00032 0.00000 0.00032 1.97260 A25 2.13988 0.00015 0.19038 0.00000 0.19044 2.33032 A26 1.76465 0.00011 0.19266 0.00000 0.19271 1.95736 D1 -3.12055 -0.00031 -0.00062 0.00000 -0.00065 -3.12120 D2 0.00933 -0.00020 -0.00331 0.00000 -0.00332 0.00600 D3 0.01313 -0.00004 -0.01652 0.00000 -0.01636 -0.00323 D4 -3.14018 0.00007 -0.01921 0.00000 -0.01904 3.12397 D5 -1.31465 0.00016 0.41051 0.00000 0.41031 -0.90434 D6 1.81522 0.00027 0.40782 0.00000 0.40763 2.22285 D7 1.85497 -0.00008 -0.17420 0.00000 -0.17395 1.68102 D8 -2.24519 0.00022 0.03444 0.00000 0.03425 -2.21094 D9 3.11806 0.00035 0.03454 0.00000 0.03457 -3.13056 D10 -0.01549 0.00030 0.01122 0.00000 0.01122 -0.00428 D11 -0.01539 0.00011 0.01955 0.00000 0.01955 0.00416 D12 3.13425 0.00005 -0.00377 0.00000 -0.00380 3.13044 D13 1.33376 -0.00013 -0.00947 0.00000 -0.00941 1.32435 D14 -1.79979 -0.00019 -0.03279 0.00000 -0.03276 -1.83255 D15 -1.83511 0.00013 0.09340 0.00000 0.09333 -1.74178 D16 2.26834 -0.00001 0.07522 0.00000 0.07519 2.34353 D17 -0.02551 0.00004 -0.39769 0.00000 -0.39771 -0.42322 D18 3.12718 -0.00007 -0.39522 0.00000 -0.39525 2.73193 D19 3.10846 0.00009 -0.37563 0.00000 -0.37563 2.73284 D20 -0.02204 -0.00001 -0.37316 0.00000 -0.37317 -0.39520 D21 1.87415 -0.00006 0.17738 0.00000 0.17746 2.05161 D22 1.76734 0.00007 0.20430 0.00000 0.20416 1.97150 D23 -1.26855 -0.00018 0.18281 0.00000 0.18292 -1.08564 D24 -1.37537 -0.00006 0.20974 0.00000 0.20962 -1.16575 D25 -3.14070 0.00018 -0.00457 0.00000 -0.00461 3.13787 D26 0.00135 0.00007 -0.00370 0.00000 -0.00376 -0.00241 D27 -0.00034 0.00005 0.00143 0.00000 0.00141 0.00107 D28 -3.14147 -0.00006 0.00230 0.00000 0.00227 -3.13921 D29 1.25887 0.00016 0.02770 0.00000 0.02769 1.28657 D30 1.37233 0.00024 0.05370 0.00000 0.05366 1.42600 D31 -1.88231 0.00006 0.02849 0.00000 0.02847 -1.85384 D32 -1.76885 0.00014 0.05448 0.00000 0.05444 -1.71441 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 1.013842 0.001800 NO RMS Displacement 0.244742 0.001200 NO Predicted change in Energy=-9.046663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909190 -1.494967 0.421313 2 6 0 -0.963092 1.523393 0.485086 3 6 0 -1.788792 0.739466 -0.205336 4 6 0 -1.885098 -0.714248 -0.048952 5 1 0 -1.006063 -2.566361 0.506936 6 1 0 -0.919684 2.594875 0.356432 7 1 0 -2.474860 1.163253 -0.945444 8 1 0 -2.842302 -1.140092 -0.366898 9 1 0 0.061703 -1.127844 0.734500 10 1 0 -0.276038 1.154194 1.231878 11 6 0 2.609072 -0.682105 -0.375518 12 1 0 1.824101 -1.291663 -0.803830 13 1 0 3.470282 -1.258341 -0.060957 14 6 0 2.519279 0.636448 -0.245966 15 1 0 3.300067 1.251274 0.184860 16 1 0 1.655418 1.207843 -0.559965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.019514 0.000000 3 C 2.481749 1.331542 0.000000 4 C 1.335316 2.478372 1.465269 0.000000 5 H 1.079167 4.090038 3.471093 2.124156 0.000000 6 H 4.090369 1.080051 2.124494 3.470829 5.164152 7 H 3.374237 2.112240 1.094552 2.162527 4.263425 8 H 2.117578 3.369192 2.160722 1.094839 2.483869 9 H 1.084204 2.853326 2.791857 2.138900 1.805890 10 H 2.841822 1.079838 2.127442 2.778611 3.860183 11 C 3.697817 4.285466 4.625044 4.506134 4.171132 12 H 3.002197 4.165848 4.187681 3.829022 3.369390 13 H 4.412295 5.262225 5.627605 5.382962 4.697987 14 C 4.091771 3.667154 4.309495 4.611045 4.822124 15 H 5.031460 4.282372 5.129395 5.550125 5.763751 16 H 3.852960 2.836952 3.493955 4.060890 4.739871 6 7 8 9 10 6 H 0.000000 7 H 2.482537 0.000000 8 H 4.262586 2.403149 0.000000 9 H 3.868422 3.808606 3.105877 0.000000 10 H 1.804508 3.094452 3.795464 2.359905 0.000000 11 C 4.870982 5.438430 5.470585 2.814234 3.778833 12 H 4.896911 4.952548 4.689265 2.345068 3.812730 13 H 5.856047 6.480057 6.321099 3.502598 4.639683 14 C 4.003098 5.070327 5.649538 3.180208 3.204042 15 H 4.431817 5.885160 6.614512 4.055775 3.727493 16 H 3.065093 4.148467 5.077358 3.109823 2.635167 11 12 13 14 15 11 C 0.000000 12 H 1.082216 0.000000 13 H 1.082903 1.806345 0.000000 14 C 1.327942 2.124170 2.128111 0.000000 15 H 2.128251 3.102018 2.527363 1.083167 0.000000 16 H 2.124942 2.517033 3.102386 1.082286 1.805968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914532 -1.508678 0.363096 2 6 0 -1.027513 1.508603 0.389830 3 6 0 -1.788750 0.702584 -0.347635 4 6 0 -1.869319 -0.751104 -0.182370 5 1 0 -0.997675 -2.580830 0.453540 6 1 0 -0.994700 2.579416 0.252747 7 1 0 -2.429173 1.106160 -1.138223 8 1 0 -2.794163 -1.197993 -0.561348 9 1 0 0.025363 -1.120286 0.738923 10 1 0 -0.387562 1.159686 1.186555 11 6 0 2.635358 -0.637340 -0.196278 12 1 0 1.893321 -1.265721 -0.671369 13 1 0 3.482878 -1.194150 0.183656 14 6 0 2.512845 0.680477 -0.087761 15 1 0 3.250439 1.314071 0.389488 16 1 0 1.662729 1.232402 -0.467265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4608703 1.5900767 1.2322717 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4745018859 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000012 0.000046 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.003074 -0.004854 -0.006212 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.710888149924E-01 A.U. after 8 cycles NFock= 7 Conv=0.51D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405008 0.000101308 -0.001420461 2 6 0.002422886 0.003081734 0.001762019 3 6 -0.002891144 0.000302773 -0.002376833 4 6 0.000367148 -0.002812987 0.000305264 5 1 -0.000037736 -0.000550373 0.000729943 6 1 0.000119891 0.000220061 0.000080948 7 1 -0.000007155 -0.000121362 -0.000316254 8 1 0.000246254 -0.000209719 0.000405797 9 1 -0.001407029 0.000040824 0.000002891 10 1 0.000683725 0.000022971 0.000977235 11 6 0.000433110 0.000594310 0.000847789 12 1 0.000152623 -0.000133281 -0.000471771 13 1 -0.000507143 0.000575776 -0.000377118 14 6 0.000795861 -0.000511013 0.000507720 15 1 -0.000492958 -0.000665715 -0.000466760 16 1 -0.000283340 0.000064694 -0.000190409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081734 RMS 0.001041143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005089991 RMS 0.000784746 Search for a local minimum. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 23 24 ITU= 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- -0.00001 0.00059 0.00087 0.00099 0.00705 Eigenvalues --- 0.01320 0.01563 0.01738 0.02115 0.02209 Eigenvalues --- 0.02388 0.02734 0.02978 0.03660 0.04014 Eigenvalues --- 0.05485 0.09010 0.09387 0.11461 0.14008 Eigenvalues --- 0.14837 0.15734 0.15929 0.15976 0.16024 Eigenvalues --- 0.16074 0.16537 0.21031 0.25709 0.33293 Eigenvalues --- 0.34392 0.34451 0.34844 0.35538 0.35859 Eigenvalues --- 0.35907 0.36191 0.36647 0.40610 0.58498 Eigenvalues --- 0.62003 0.72279 Eigenvalue 1 is -1.03D-05 should be greater than 0.000000 Eigenvector: D19 D17 R12 D5 D20 1 -0.34881 -0.33648 -0.31921 0.30397 -0.30010 D18 R4 D6 A3 D24 1 -0.28777 0.26011 0.25215 0.18638 0.17599 Use linear search instead of GDIIS. RFO step: Lambda=-1.05503330D-03 EMin=-1.00000000D-04 Quartic linear search produced a step of 0.00724. Maximum step size ( 0.156) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.03379589 RMS(Int)= 0.00115239 Iteration 2 RMS(Cart)= 0.00109758 RMS(Int)= 0.00029704 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00029704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52338 -0.00064 0.00000 -0.00335 -0.00322 2.52016 R2 2.03933 0.00061 -0.00001 0.00522 0.00521 2.04454 R3 2.04885 -0.00097 0.00001 -0.02392 -0.02387 2.02497 R4 5.67333 -0.00010 0.00252 0.02813 0.03063 5.70396 R5 2.51625 0.00509 -0.00004 0.01926 0.01919 2.53544 R6 2.04100 0.00021 0.00000 0.00060 0.00060 2.04160 R7 2.04060 0.00102 -0.00002 0.00824 0.00819 2.04879 R8 5.36106 -0.00026 0.00005 0.01882 0.01863 5.37969 R9 2.76896 0.00325 -0.00003 0.01997 0.02005 2.78900 R10 2.06840 0.00017 0.00000 0.00003 0.00004 2.06844 R11 2.06895 -0.00025 0.00001 -0.00210 -0.00210 2.06685 R12 4.43154 0.00038 -0.00472 0.04250 0.03769 4.46923 R13 4.97974 0.00018 -0.00128 -0.02430 -0.02527 4.95448 R14 2.04509 0.00045 -0.00001 -0.00029 -0.00027 2.04482 R15 2.04639 -0.00082 0.00002 -0.00673 -0.00672 2.03967 R16 2.50945 -0.00089 0.00001 -0.00488 -0.00495 2.50450 R17 2.04689 -0.00092 0.00002 -0.00748 -0.00746 2.03942 R18 2.04522 0.00024 0.00000 0.00395 0.00383 2.04905 A1 2.14456 0.00043 -0.00002 0.02412 0.02261 2.16717 A2 2.16303 -0.00056 0.00000 -0.02836 -0.02898 2.13405 A3 2.07382 -0.00001 0.00218 -0.03857 -0.03660 2.03721 A4 1.97538 0.00015 0.00001 0.00582 0.00499 1.98038 A5 1.75314 0.00009 0.00072 0.07453 0.07450 1.82764 A6 2.14984 0.00017 0.00000 -0.01189 -0.01161 2.13823 A7 2.15538 0.00022 -0.00003 0.00899 0.00857 2.16394 A8 1.89217 -0.00074 0.00093 -0.03770 -0.03651 1.85567 A9 1.97795 -0.00039 0.00003 0.00275 0.00262 1.98057 A10 1.60017 0.00039 -0.00029 0.08298 0.08266 1.68284 A11 2.17671 -0.00006 -0.00004 0.02074 0.02060 2.19731 A12 2.10754 0.00021 0.00004 -0.00463 -0.00464 2.10290 A13 1.99884 -0.00015 0.00000 -0.01640 -0.01647 1.98237 A14 2.17683 -0.00001 -0.00003 0.01967 0.01963 2.19646 A15 2.11044 -0.00038 0.00005 -0.00956 -0.00997 2.10047 A16 1.99584 0.00039 -0.00002 -0.00956 -0.01004 1.98580 A17 1.97370 -0.00015 0.00001 0.00809 0.00818 1.98188 A18 2.15176 0.00058 -0.00004 -0.01235 -0.01262 2.13915 A19 2.15771 -0.00043 0.00003 0.00431 0.00442 2.16213 A20 2.13768 0.00028 0.00003 -0.00236 -0.00256 2.13512 A21 1.81950 0.00042 0.00048 0.00219 0.00294 1.82244 A22 2.15756 -0.00032 0.00002 0.00110 0.00128 2.15884 A23 2.15302 0.00024 -0.00003 -0.00883 -0.00922 2.14381 A24 1.97260 0.00008 0.00000 0.00774 0.00791 1.98051 A25 2.33032 -0.00006 0.00138 -0.00475 -0.00353 2.32679 A26 1.95736 -0.00020 0.00139 -0.00506 -0.00363 1.95373 D1 -3.12120 -0.00042 0.00000 -0.11520 -0.11539 3.04660 D2 0.00600 -0.00034 -0.00002 -0.06623 -0.06636 -0.06035 D3 -0.00323 0.00014 -0.00012 -0.02714 -0.02721 -0.03044 D4 3.12397 0.00022 -0.00014 0.02184 0.02182 -3.13740 D5 -0.90434 0.00022 0.00297 -0.00929 -0.00615 -0.91049 D6 2.22285 0.00030 0.00295 0.03968 0.04289 2.26574 D7 1.68102 -0.00024 -0.00126 0.01752 0.01606 1.69708 D8 -2.21094 0.00045 0.00025 0.09369 0.09409 -2.11685 D9 -3.13056 -0.00024 0.00025 0.07091 0.07129 -3.05927 D10 -0.00428 -0.00003 0.00008 0.04685 0.04698 0.04270 D11 0.00416 -0.00011 0.00014 0.04363 0.04410 0.04826 D12 3.13044 0.00010 -0.00003 0.01958 0.01978 -3.13296 D13 1.32435 -0.00028 -0.00007 -0.00216 -0.00202 1.32234 D14 -1.83255 -0.00006 -0.00024 -0.02622 -0.02633 -1.85888 D15 -1.74178 0.00025 0.00068 -0.01731 -0.01667 -1.75845 D16 2.34353 0.00010 0.00054 -0.02977 -0.02875 2.31478 D17 -0.42322 0.00003 -0.00288 0.00387 0.00130 -0.42193 D18 2.73193 -0.00005 -0.00286 -0.04223 -0.04493 2.68700 D19 2.73284 -0.00018 -0.00272 0.02653 0.02409 2.75692 D20 -0.39520 -0.00025 -0.00270 -0.01958 -0.02213 -0.41733 D21 2.05161 0.00007 0.00128 -0.01952 -0.01830 2.03331 D22 1.97150 0.00029 0.00148 -0.01054 -0.00875 1.96274 D23 -1.08564 -0.00024 0.00132 -0.03221 -0.03100 -1.11664 D24 -1.16575 -0.00002 0.00152 -0.02322 -0.02145 -1.18721 D25 3.13787 0.00040 -0.00003 0.01084 0.01095 -3.13436 D26 -0.00241 0.00027 -0.00003 0.00017 0.00031 -0.00210 D27 0.00107 0.00005 0.00001 -0.00318 -0.00307 -0.00200 D28 -3.13921 -0.00007 0.00002 -0.01385 -0.01372 3.13026 D29 1.28657 0.00006 0.00020 0.04219 0.04232 1.32889 D30 1.42600 0.00040 0.00039 0.04179 0.04251 1.46851 D31 -1.85384 -0.00006 0.00021 0.03254 0.03267 -1.82117 D32 -1.71441 0.00029 0.00039 0.03213 0.03286 -1.68155 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.136243 0.001800 NO RMS Displacement 0.033530 0.001200 NO Predicted change in Energy=-3.833447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911737 -1.526555 0.408164 2 6 0 -0.960848 1.549135 0.492172 3 6 0 -1.765546 0.741580 -0.215260 4 6 0 -1.862001 -0.724293 -0.073388 5 1 0 -1.040871 -2.587066 0.579033 6 1 0 -0.987272 2.624847 0.395538 7 1 0 -2.458539 1.156565 -0.953929 8 1 0 -2.829566 -1.134005 -0.377026 9 1 0 0.045427 -1.157812 0.718209 10 1 0 -0.248892 1.199203 1.231156 11 6 0 2.615311 -0.682455 -0.381018 12 1 0 1.830277 -1.277504 -0.828812 13 1 0 3.472084 -1.261369 -0.071512 14 6 0 2.522756 0.632317 -0.242125 15 1 0 3.296658 1.244040 0.195575 16 1 0 1.657560 1.198496 -0.568636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.077230 0.000000 3 C 2.502415 1.341695 0.000000 4 C 1.333611 2.510062 1.475878 0.000000 5 H 1.081922 4.137887 3.497990 2.137716 0.000000 6 H 4.152109 1.080367 2.127318 3.493105 5.215418 7 H 3.383346 2.118584 1.094570 2.160750 4.286552 8 H 2.109191 3.383320 2.162435 1.093728 2.494968 9 H 1.071570 2.896764 2.785440 2.110176 1.800605 10 H 2.923428 1.084173 2.145175 2.829097 3.922796 11 C 3.711520 4.304808 4.609475 4.488063 4.232837 12 H 3.018406 4.186319 4.169303 3.809150 3.455498 13 H 4.417951 5.278973 5.609388 5.361055 4.748414 14 C 4.108448 3.676309 4.289778 4.592925 4.872183 15 H 5.043013 4.278716 5.103642 5.527968 5.799876 16 H 3.870572 2.846809 3.471499 4.041002 4.788440 6 7 8 9 10 6 H 0.000000 7 H 2.478213 0.000000 8 H 4.256744 2.391065 0.000000 9 H 3.934347 3.797661 3.076636 0.000000 10 H 1.809951 3.107885 3.832751 2.430073 0.000000 11 C 4.951757 5.427170 5.463570 2.835237 3.787268 12 H 4.966484 4.932980 4.683891 2.365014 3.834121 13 H 5.933520 6.465087 6.310336 3.518005 4.647259 14 C 4.086207 5.059131 5.637858 3.203742 3.189663 15 H 4.505404 5.869523 6.596483 4.075849 3.693963 16 H 3.155828 4.134305 5.060788 3.131634 2.621796 11 12 13 14 15 11 C 0.000000 12 H 1.082073 0.000000 13 H 1.079349 1.808119 0.000000 14 C 1.325324 2.114508 2.125177 0.000000 15 H 2.123223 3.091573 2.525704 1.079217 0.000000 16 H 2.119072 2.495616 3.096863 1.084312 1.809070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920882 -1.537262 0.362503 2 6 0 -1.033344 1.537754 0.393674 3 6 0 -1.771913 0.704118 -0.354465 4 6 0 -1.850446 -0.761138 -0.196119 5 1 0 -1.041615 -2.597500 0.541033 6 1 0 -1.073187 2.611196 0.278240 7 1 0 -2.419827 1.094406 -1.145646 8 1 0 -2.786846 -1.194349 -0.559058 9 1 0 0.005468 -1.145118 0.731774 10 1 0 -0.367758 1.212879 1.185433 11 6 0 2.635848 -0.635133 -0.195367 12 1 0 1.894953 -1.252125 -0.686567 13 1 0 3.479870 -1.192354 0.181626 14 6 0 2.509275 0.679445 -0.084245 15 1 0 3.239450 1.312738 0.395852 16 1 0 1.658265 1.223520 -0.478577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3500440 1.5957370 1.2286832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2366834355 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000881 0.000740 -0.000363 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.717840375891E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003260886 0.001517350 0.003136559 2 6 -0.005958921 -0.007634826 -0.003091519 3 6 0.005051739 0.000337221 0.003824692 4 6 -0.001848996 0.004079025 0.001015125 5 1 0.000120871 0.000939820 -0.003315396 6 1 0.001465559 -0.000370269 -0.000890063 7 1 0.000328958 0.000427138 0.000221262 8 1 -0.000614029 0.000165002 -0.000806542 9 1 0.006440940 0.000508257 0.001379428 10 1 -0.001773108 0.000096060 -0.001346805 11 6 -0.000552647 -0.001968586 -0.000975627 12 1 0.000107347 -0.001436156 -0.000205386 13 1 0.000494156 -0.000570906 0.000441655 14 6 -0.000885366 0.002716431 -0.000523223 15 1 0.000491818 0.000789300 0.000528367 16 1 0.000392566 0.000405137 0.000607471 ------------------------------------------------------------------- Cartesian Forces: Max 0.007634826 RMS 0.002374945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010325307 RMS 0.001807280 Search for a local minimum. Step number 25 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 24 25 20 DE= 6.95D-04 DEPred=-3.83D-04 R=-1.81D+00 Trust test=-1.81D+00 RLast= 2.75D-01 DXMaxT set to 7.81D-02 ITU= -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80655. Iteration 1 RMS(Cart)= 0.02685500 RMS(Int)= 0.00072153 Iteration 2 RMS(Cart)= 0.00073431 RMS(Int)= 0.00004493 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52016 0.00123 0.00260 0.00000 0.00258 2.52274 R2 2.04454 -0.00146 -0.00421 0.00000 -0.00421 2.04033 R3 2.02497 0.00531 0.01940 0.00000 0.01943 2.04440 R4 5.70396 0.00091 -0.02301 0.00000 -0.02305 5.68091 R5 2.53544 -0.01033 -0.01553 0.00000 -0.01553 2.51990 R6 2.04160 -0.00032 -0.00048 0.00000 -0.00048 2.04111 R7 2.04879 -0.00189 -0.00663 0.00000 -0.00663 2.04216 R8 5.37969 0.00022 -0.01500 0.00000 -0.01497 5.36472 R9 2.78900 -0.00599 -0.01622 0.00000 -0.01624 2.77277 R10 2.06844 -0.00020 -0.00003 0.00000 -0.00003 2.06841 R11 2.06685 0.00071 0.00170 0.00000 0.00170 2.06854 R12 4.46923 -0.00120 -0.03376 0.00000 -0.03370 4.43553 R13 4.95448 -0.00002 0.01943 0.00000 0.01938 4.97386 R14 2.04482 -0.00025 0.00024 0.00000 0.00025 2.04507 R15 2.03967 0.00083 0.00543 0.00000 0.00543 2.04510 R16 2.50450 0.00294 0.00402 0.00000 0.00404 2.50854 R17 2.03942 0.00101 0.00604 0.00000 0.00604 2.04546 R18 2.04905 -0.00037 -0.00309 0.00000 -0.00308 2.04597 A1 2.16717 -0.00198 -0.01842 0.00000 -0.01823 2.14894 A2 2.13405 0.00266 0.02352 0.00000 0.02365 2.15770 A3 2.03721 0.00073 0.03104 0.00000 0.03104 2.06826 A4 1.98038 -0.00059 -0.00400 0.00000 -0.00385 1.97652 A5 1.82764 -0.00066 -0.05965 0.00000 -0.05957 1.76807 A6 2.13823 0.00002 0.00940 0.00000 0.00936 2.14759 A7 2.16394 -0.00035 -0.00696 0.00000 -0.00690 2.15704 A8 1.85567 0.00210 0.03007 0.00000 0.03001 1.88568 A9 1.98057 0.00034 -0.00210 0.00000 -0.00207 1.97850 A10 1.68284 -0.00234 -0.06685 0.00000 -0.06684 1.61600 A11 2.19731 -0.00097 -0.01676 0.00000 -0.01677 2.18054 A12 2.10290 -0.00009 0.00383 0.00000 0.00385 2.10675 A13 1.98237 0.00105 0.01334 0.00000 0.01336 1.99574 A14 2.19646 -0.00033 -0.01597 0.00000 -0.01598 2.18048 A15 2.10047 0.00074 0.00814 0.00000 0.00822 2.10869 A16 1.98580 -0.00038 0.00814 0.00000 0.00822 1.99401 A17 1.98188 0.00040 -0.00660 0.00000 -0.00662 1.97526 A18 2.13915 -0.00102 0.01017 0.00000 0.01022 2.14937 A19 2.16213 0.00063 -0.00355 0.00000 -0.00357 2.15855 A20 2.13512 -0.00141 0.00200 0.00000 0.00202 2.13713 A21 1.82244 -0.00230 -0.00182 0.00000 -0.00182 1.82062 A22 2.15884 0.00057 -0.00101 0.00000 -0.00104 2.15780 A23 2.14381 -0.00055 0.00741 0.00000 0.00746 2.15127 A24 1.98051 -0.00002 -0.00637 0.00000 -0.00640 1.97411 A25 2.32679 0.00042 0.00383 0.00000 0.00385 2.33063 A26 1.95373 0.00064 0.00394 0.00000 0.00392 1.95765 D1 3.04660 0.00217 0.09308 0.00000 0.09312 3.13972 D2 -0.06035 0.00137 0.05351 0.00000 0.05353 -0.00682 D3 -0.03044 0.00030 0.02174 0.00000 0.02170 -0.00874 D4 -3.13740 -0.00051 -0.01784 0.00000 -0.01789 3.12790 D5 -0.91049 -0.00062 0.00736 0.00000 0.00736 -0.90313 D6 2.26574 -0.00143 -0.03222 0.00000 -0.03223 2.23352 D7 1.69708 0.00128 -0.01411 0.00000 -0.01412 1.68296 D8 -2.11685 -0.00175 -0.07555 0.00000 -0.07553 -2.19238 D9 -3.05927 -0.00052 -0.05734 0.00000 -0.05736 -3.11663 D10 0.04270 -0.00064 -0.03783 0.00000 -0.03784 0.00486 D11 0.04826 -0.00023 -0.03546 0.00000 -0.03551 0.01275 D12 -3.13296 -0.00035 -0.01595 0.00000 -0.01598 3.13424 D13 1.32234 0.00088 0.00152 0.00000 0.00148 1.32381 D14 -1.85888 0.00076 0.02103 0.00000 0.02100 -1.83788 D15 -1.75845 -0.00052 0.01401 0.00000 0.01403 -1.74442 D16 2.31478 -0.00025 0.02362 0.00000 0.02354 2.33833 D17 -0.42193 -0.00066 -0.00320 0.00000 -0.00324 -0.42517 D18 2.68700 0.00012 0.03411 0.00000 0.03409 2.72109 D19 2.75692 -0.00053 -0.02148 0.00000 -0.02153 2.73539 D20 -0.41733 0.00025 0.01582 0.00000 0.01580 -0.40154 D21 2.03331 0.00029 0.01566 0.00000 0.01566 2.04897 D22 1.96274 -0.00051 0.00829 0.00000 0.00825 1.97100 D23 -1.11664 0.00103 0.02592 0.00000 0.02592 -1.09072 D24 -1.18721 0.00024 0.01854 0.00000 0.01852 -1.16869 D25 -3.13436 -0.00085 -0.00883 0.00000 -0.00884 3.13998 D26 -0.00210 -0.00053 -0.00023 0.00000 -0.00025 -0.00235 D27 -0.00200 -0.00003 0.00250 0.00000 0.00249 0.00049 D28 3.13026 0.00028 0.01110 0.00000 0.01109 3.14135 D29 1.32889 -0.00025 -0.03398 0.00000 -0.03397 1.29492 D30 1.46851 -0.00097 -0.03397 0.00000 -0.03402 1.43449 D31 -1.82117 0.00004 -0.02618 0.00000 -0.02617 -1.84733 D32 -1.68155 -0.00068 -0.02617 0.00000 -0.02622 -1.70776 Item Value Threshold Converged? Maximum Force 0.010325 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.109725 0.001800 NO RMS Displacement 0.027100 0.001200 NO Predicted change in Energy=-3.919593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909803 -1.500962 0.417936 2 6 0 -0.963030 1.528482 0.486003 3 6 0 -1.784909 0.739899 -0.207399 4 6 0 -1.881565 -0.716028 -0.052937 5 1 0 -1.013278 -2.570737 0.520969 6 1 0 -0.932875 2.601154 0.363095 7 1 0 -2.472241 1.161787 -0.947425 8 1 0 -2.841616 -1.138565 -0.365939 9 1 0 0.059420 -1.133880 0.728189 10 1 0 -0.271227 1.162991 1.231430 11 6 0 2.611286 -0.682222 -0.376522 12 1 0 1.826500 -1.289135 -0.808879 13 1 0 3.471872 -1.258804 -0.063236 14 6 0 2.520464 0.635532 -0.244504 15 1 0 3.299710 1.249848 0.187937 16 1 0 1.656094 1.205764 -0.560580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.030677 0.000000 3 C 2.485621 1.333474 0.000000 4 C 1.334977 2.484349 1.467285 0.000000 5 H 1.079695 4.099676 3.476528 2.126790 0.000000 6 H 4.102548 1.080111 2.125017 3.475168 5.174925 7 H 3.375745 2.113505 1.094557 2.162220 4.268078 8 H 2.116055 3.371651 2.161109 1.094626 2.486069 9 H 1.081851 2.862207 2.790685 2.133584 1.805043 10 H 2.857657 1.080665 2.130837 2.788100 3.872483 11 C 3.701293 4.290327 4.623588 4.504615 4.184429 12 H 3.006211 4.170991 4.185813 3.827486 3.387527 13 H 4.414663 5.266782 5.625775 5.380892 4.709462 14 C 4.095140 3.669569 4.306797 4.608825 4.832540 15 H 5.033871 4.282223 5.125396 5.546918 5.771451 16 H 3.855864 2.838890 3.490311 4.057834 4.749448 6 7 8 9 10 6 H 0.000000 7 H 2.481712 0.000000 8 H 4.261488 2.401287 0.000000 9 H 3.881806 3.806190 3.100508 0.000000 10 H 1.805573 3.097076 3.802059 2.374489 0.000000 11 C 4.887604 5.437697 5.471974 2.817162 3.781429 12 H 4.911417 4.950292 4.691500 2.347181 3.817884 13 H 5.872208 6.478699 6.321884 3.505252 4.642418 14 C 4.019750 5.069334 5.649254 3.183346 3.201583 15 H 4.446513 5.883215 6.612653 4.058757 3.721291 16 H 3.082702 4.146654 5.075742 3.111949 2.632051 11 12 13 14 15 11 C 0.000000 12 H 1.082204 0.000000 13 H 1.082222 1.806697 0.000000 14 C 1.327462 2.122369 2.127569 0.000000 15 H 2.127308 3.100069 2.527067 1.082411 0.000000 16 H 2.123855 2.513008 3.101370 1.082683 1.806569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915604 -1.514187 0.362273 2 6 0 -1.029016 1.514239 0.390137 3 6 0 -1.786131 0.702698 -0.349005 4 6 0 -1.866549 -0.753077 -0.184150 5 1 0 -1.006337 -2.584583 0.470721 6 1 0 -1.010085 2.585915 0.256752 7 1 0 -2.428023 1.103413 -1.139863 8 1 0 -2.794622 -1.197235 -0.557794 9 1 0 0.022826 -1.125324 0.734476 10 1 0 -0.384074 1.170050 1.186015 11 6 0 2.636548 -0.636750 -0.196201 12 1 0 1.894962 -1.263162 -0.674555 13 1 0 3.483728 -1.193372 0.182827 14 6 0 2.512607 0.680361 -0.086610 15 1 0 3.248526 1.314069 0.391356 16 1 0 1.661964 1.230531 -0.468605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4401567 1.5903011 1.2309973 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4216672746 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000141 -0.000062 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000699 -0.000610 0.000254 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.710460617192E-01 A.U. after 8 cycles NFock= 7 Conv=0.49D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290796 0.000344737 -0.000546861 2 6 0.000723624 0.001021652 0.000819283 3 6 -0.001295571 0.000283064 -0.001163878 4 6 0.000002263 -0.001472392 0.000441525 5 1 -0.000002006 -0.000212928 -0.000035118 6 1 0.000382561 0.000089224 -0.000102790 7 1 0.000063944 -0.000016850 -0.000211550 8 1 0.000090371 -0.000137440 0.000180390 9 1 0.000028153 0.000131395 0.000243048 10 1 0.000208521 0.000042688 0.000522709 11 6 0.000234053 0.000129704 0.000501974 12 1 0.000152658 -0.000373117 -0.000414610 13 1 -0.000316171 0.000359949 -0.000219236 14 6 0.000470536 0.000075371 0.000303086 15 1 -0.000304019 -0.000389361 -0.000279855 16 1 -0.000148120 0.000124303 -0.000038115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472392 RMS 0.000468793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063306 RMS 0.000333708 Search for a local minimum. Step number 26 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 24 25 20 26 ITU= 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00001 0.00039 0.00097 0.00588 0.00706 Eigenvalues --- 0.01374 0.01718 0.01891 0.02152 0.02248 Eigenvalues --- 0.02443 0.02970 0.03109 0.03893 0.04022 Eigenvalues --- 0.05827 0.09384 0.10815 0.12087 0.14088 Eigenvalues --- 0.14858 0.15780 0.15929 0.15996 0.16014 Eigenvalues --- 0.16157 0.16728 0.21176 0.27704 0.33185 Eigenvalues --- 0.34365 0.34456 0.34830 0.35496 0.35863 Eigenvalues --- 0.35942 0.36190 0.36694 0.40645 0.58579 Eigenvalues --- 0.62466 0.80220 RFO step: Lambda=-4.24722410D-04 EMin=-7.54950086D-06 Quartic linear search produced a step of 0.00006. Maximum step size ( 0.078) exceeded in Quadratic search. -- Step size scaled by 0.144 Iteration 1 RMS(Cart)= 0.01900043 RMS(Int)= 0.00022453 Iteration 2 RMS(Cart)= 0.00026735 RMS(Int)= 0.00006157 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52274 -0.00033 0.00000 -0.00042 -0.00046 2.52228 R2 2.04033 0.00021 0.00000 -0.00005 -0.00005 2.04028 R3 2.04440 0.00017 0.00000 -0.00176 -0.00172 2.04268 R4 5.68091 0.00009 0.00000 0.04161 0.04155 5.72247 R5 2.51990 0.00206 0.00000 0.00001 0.00000 2.51990 R6 2.04111 0.00011 0.00000 -0.00012 -0.00012 2.04099 R7 2.04216 0.00046 0.00000 0.00009 0.00013 2.04229 R8 5.36472 -0.00017 0.00000 -0.01116 -0.01118 5.35354 R9 2.77277 0.00144 0.00000 0.00099 0.00094 2.77371 R10 2.06841 0.00010 0.00000 -0.00026 -0.00026 2.06816 R11 2.06854 -0.00008 0.00000 -0.00035 -0.00035 2.06819 R12 4.43553 0.00009 0.00000 0.01200 0.01208 4.44761 R13 4.97386 0.00015 0.00000 0.05526 0.05527 5.02912 R14 2.04507 0.00030 0.00000 -0.00066 -0.00064 2.04442 R15 2.04510 -0.00051 0.00000 -0.00009 -0.00009 2.04501 R16 2.50854 -0.00020 0.00000 -0.00060 -0.00055 2.50799 R17 2.04546 -0.00055 0.00000 -0.00007 -0.00007 2.04539 R18 2.04597 0.00011 0.00000 -0.00034 -0.00030 2.04567 A1 2.14894 -0.00005 0.00000 0.00331 0.00331 2.15225 A2 2.15770 0.00002 0.00000 -0.00236 -0.00237 2.15533 A3 2.06826 0.00013 0.00000 0.00464 0.00456 2.07282 A4 1.97652 0.00003 0.00000 -0.00096 -0.00095 1.97557 A5 1.76807 -0.00007 0.00000 0.00357 0.00355 1.77161 A6 2.14759 0.00016 0.00000 0.00130 0.00117 2.14876 A7 2.15704 0.00009 0.00000 -0.00075 -0.00067 2.15637 A8 1.88568 -0.00018 0.00000 -0.01613 -0.01621 1.86947 A9 1.97850 -0.00025 0.00000 -0.00055 -0.00050 1.97800 A10 1.61600 -0.00014 0.00000 -0.01367 -0.01370 1.60230 A11 2.18054 -0.00024 0.00000 -0.00079 -0.00089 2.17965 A12 2.10675 0.00015 0.00000 0.00120 0.00125 2.10801 A13 1.99574 0.00009 0.00000 -0.00039 -0.00034 1.99539 A14 2.18048 -0.00007 0.00000 -0.00115 -0.00132 2.17915 A15 2.10869 -0.00017 0.00000 0.00131 0.00139 2.11008 A16 1.99401 0.00024 0.00000 -0.00017 -0.00008 1.99393 A17 1.97526 -0.00004 0.00000 -0.00097 -0.00100 1.97426 A18 2.14937 0.00027 0.00000 0.00169 0.00176 2.15112 A19 2.15855 -0.00023 0.00000 -0.00072 -0.00076 2.15780 A20 2.13713 -0.00006 0.00000 -0.01255 -0.01255 2.12458 A21 1.82062 -0.00010 0.00000 -0.00594 -0.00591 1.81470 A22 2.15780 -0.00015 0.00000 -0.00096 -0.00100 2.15680 A23 2.15127 0.00009 0.00000 0.00207 0.00216 2.15343 A24 1.97411 0.00006 0.00000 -0.00111 -0.00116 1.97295 A25 2.33063 0.00004 0.00000 0.01028 0.01024 2.34087 A26 1.95765 -0.00004 0.00000 0.00955 0.00971 1.96736 D1 3.13972 0.00008 0.00000 0.00745 0.00745 -3.13602 D2 -0.00682 -0.00001 0.00000 0.00492 0.00491 -0.00191 D3 -0.00874 0.00018 0.00000 0.00601 0.00595 -0.00279 D4 3.12790 0.00009 0.00000 0.00348 0.00341 3.13131 D5 -0.90313 0.00007 0.00000 0.02337 0.02343 -0.87970 D6 2.23352 -0.00003 0.00000 0.02084 0.02089 2.25440 D7 1.68296 0.00006 0.00000 -0.01131 -0.01139 1.67157 D8 -2.19238 0.00003 0.00000 0.00135 0.00134 -2.19103 D9 -3.11663 -0.00030 0.00000 -0.00533 -0.00536 -3.12199 D10 0.00486 -0.00015 0.00000 -0.00401 -0.00402 0.00084 D11 0.01275 -0.00013 0.00000 -0.00495 -0.00496 0.00779 D12 3.13424 0.00002 0.00000 -0.00363 -0.00362 3.13062 D13 1.32381 -0.00005 0.00000 0.02414 0.02404 1.34785 D14 -1.83788 0.00010 0.00000 0.02546 0.02538 -1.81250 D15 -1.74442 0.00010 0.00000 -0.00700 -0.00685 -1.75127 D16 2.33833 0.00004 0.00000 0.00227 0.00208 2.34041 D17 -0.42517 -0.00010 0.00000 -0.04585 -0.04587 -0.47104 D18 2.72109 -0.00001 0.00000 -0.04347 -0.04348 2.67760 D19 2.73539 -0.00024 0.00000 -0.04711 -0.04715 2.68824 D20 -0.40154 -0.00016 0.00000 -0.04473 -0.04476 -0.44630 D21 2.04897 0.00010 0.00000 0.01259 0.01253 2.06150 D22 1.97100 0.00014 0.00000 0.01407 0.01403 1.98502 D23 -1.09072 -0.00001 0.00000 0.01271 0.01265 -1.07807 D24 -1.16869 0.00003 0.00000 0.01420 0.01414 -1.15455 D25 3.13998 0.00016 0.00000 -0.00005 -0.00007 3.13991 D26 -0.00235 0.00011 0.00000 0.00064 0.00058 -0.00176 D27 0.00049 0.00004 0.00000 0.00009 0.00006 0.00055 D28 3.14135 -0.00001 0.00000 0.00078 0.00072 -3.14112 D29 1.29492 0.00000 0.00000 0.01657 0.01661 1.31153 D30 1.43449 0.00014 0.00000 0.01790 0.01788 1.45237 D31 -1.84733 -0.00004 0.00000 0.01719 0.01720 -1.83013 D32 -1.70776 0.00010 0.00000 0.01852 0.01847 -1.68930 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.060225 0.001800 NO RMS Displacement 0.019017 0.001200 NO Predicted change in Energy=-6.060938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912289 -1.503361 0.416594 2 6 0 -0.967776 1.531736 0.491844 3 6 0 -1.776102 0.739831 -0.213601 4 6 0 -1.885341 -0.713939 -0.043293 5 1 0 -1.018243 -2.572100 0.527280 6 1 0 -0.923107 2.602082 0.354485 7 1 0 -2.440372 1.155433 -0.977654 8 1 0 -2.854721 -1.129129 -0.336074 9 1 0 0.062872 -1.139749 0.708624 10 1 0 -0.301701 1.170966 1.262671 11 6 0 2.618750 -0.682219 -0.385766 12 1 0 1.842164 -1.294722 -0.824152 13 1 0 3.485380 -1.251841 -0.076599 14 6 0 2.513861 0.632927 -0.241649 15 1 0 3.286710 1.250510 0.197470 16 1 0 1.644717 1.198698 -0.552043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.036537 0.000000 3 C 2.485000 1.333476 0.000000 4 C 1.334733 2.484221 1.467782 0.000000 5 H 1.079667 4.104300 3.477376 2.128421 0.000000 6 H 4.105927 1.080048 2.125630 3.475646 5.177941 7 H 3.368701 2.114135 1.094421 2.162323 4.264010 8 H 2.116507 3.365444 2.161348 1.094441 2.490020 9 H 1.080941 2.871596 2.786600 2.131250 1.803698 10 H 2.870660 1.080734 2.130520 2.786812 3.881337 11 C 3.712989 4.305225 4.622400 4.517203 4.199169 12 H 3.028199 4.197199 4.195715 3.852447 3.411743 13 H 4.432380 5.282237 5.627496 5.397693 4.731846 14 C 4.090906 3.669833 4.291387 4.605038 4.831067 15 H 5.026272 4.273921 5.105079 5.537792 5.766606 16 H 3.844172 2.832974 3.468012 4.047014 4.740803 6 7 8 9 10 6 H 0.000000 7 H 2.483844 0.000000 8 H 4.257926 2.408844 0.000000 9 H 3.885726 3.791783 3.099009 0.000000 10 H 1.805281 3.097290 3.790030 2.404014 0.000000 11 C 4.886650 5.414979 5.491910 2.817718 3.831537 12 H 4.921483 4.936288 4.725079 2.353572 3.876933 13 H 5.871398 6.459210 6.346595 3.513218 4.691015 14 C 4.005709 5.035786 5.651144 3.170607 3.237261 15 H 4.424247 5.847172 6.607914 4.045707 3.744019 16 H 3.063495 4.107428 5.070539 3.091901 2.661297 11 12 13 14 15 11 C 0.000000 12 H 1.081863 0.000000 13 H 1.082175 1.805777 0.000000 14 C 1.327169 2.122808 2.126838 0.000000 15 H 2.126447 3.099779 2.525143 1.082372 0.000000 16 H 2.124673 2.515983 3.101488 1.082522 1.805712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916818 -1.517287 0.360529 2 6 0 -1.036546 1.516730 0.391609 3 6 0 -1.776823 0.700306 -0.359124 4 6 0 -1.869670 -0.753280 -0.177876 5 1 0 -1.009613 -2.586584 0.477469 6 1 0 -1.002992 2.586072 0.243679 7 1 0 -2.392728 1.093297 -1.173971 8 1 0 -2.807383 -1.191512 -0.533471 9 1 0 0.027716 -1.130509 0.716467 10 1 0 -0.420391 1.178672 1.212617 11 6 0 2.645909 -0.634006 -0.199004 12 1 0 1.914706 -1.267290 -0.683484 13 1 0 3.499132 -1.182211 0.178599 14 6 0 2.505435 0.680339 -0.080079 15 1 0 3.232761 1.318634 0.404800 16 1 0 1.649868 1.224628 -0.459034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4294610 1.5890969 1.2304211 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3920701732 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000346 0.000703 -0.000481 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.709903006626E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365555 0.000337925 -0.000601986 2 6 0.000686875 0.000805500 0.000776463 3 6 -0.001102182 0.000226929 -0.001038917 4 6 -0.000237724 -0.001346955 0.000402405 5 1 -0.000259758 -0.000122277 0.000016162 6 1 0.000234191 0.000088446 -0.000056796 7 1 0.000072544 -0.000015047 -0.000257595 8 1 0.000049860 -0.000158960 0.000095646 9 1 0.000625883 0.000243150 0.000342185 10 1 0.000233911 0.000024503 0.000449828 11 6 0.000309146 -0.000201994 0.000495981 12 1 -0.000003594 -0.000351428 -0.000479034 13 1 -0.000244007 0.000303291 -0.000202859 14 6 0.000506237 0.000456675 0.000408749 15 1 -0.000236832 -0.000316371 -0.000251047 16 1 -0.000268995 0.000026614 -0.000099185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346955 RMS 0.000448541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001799576 RMS 0.000301168 Search for a local minimum. Step number 27 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 24 25 20 26 27 DE= -5.58D-05 DEPred=-6.06D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.3129D-01 4.1065D-01 Trust test= 9.20D-01 RLast= 1.37D-01 DXMaxT set to 1.31D-01 ITU= 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.00003 0.00050 0.00078 0.00695 0.00850 Eigenvalues --- 0.01265 0.01605 0.01886 0.02134 0.02197 Eigenvalues --- 0.02471 0.02730 0.02976 0.03693 0.04020 Eigenvalues --- 0.05844 0.09149 0.11481 0.13220 0.14038 Eigenvalues --- 0.14683 0.15683 0.15818 0.15941 0.16004 Eigenvalues --- 0.16063 0.17016 0.21051 0.23582 0.32247 Eigenvalues --- 0.34346 0.34635 0.34807 0.35694 0.35843 Eigenvalues --- 0.35892 0.36284 0.36897 0.40129 0.56450 Eigenvalues --- 0.60555 0.66663 Eigenvalue 1 is -2.71D-05 should be greater than 0.000000 Eigenvector: R4 D17 D19 D18 D20 1 0.41338 -0.33974 -0.33044 -0.32777 -0.31848 D5 R13 D6 D24 D22 1 0.26427 0.25754 0.25149 0.13214 0.12127 Use linear search instead of GDIIS. Linear search step of 0.156 exceeds DXMaxT= 0.131 but not scaled. RFO step: Lambda=-1.56833029D-04 EMin=-1.00000000D-04 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.131) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.07331214 RMS(Int)= 0.00301206 Iteration 2 RMS(Cart)= 0.00361530 RMS(Int)= 0.00107831 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00107830 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52228 -0.00024 -0.00092 0.00013 -0.00133 2.52095 R2 2.04028 0.00015 -0.00010 -0.00073 -0.00083 2.03944 R3 2.04268 0.00069 -0.00344 0.00342 0.00194 2.04463 R4 5.72247 0.00017 0.08311 0.09542 0.17598 5.89845 R5 2.51990 0.00180 0.00001 -0.00255 -0.00287 2.51703 R6 2.04099 0.00010 -0.00024 -0.00012 -0.00036 2.04064 R7 2.04229 0.00044 0.00026 -0.00114 -0.00059 2.04170 R8 5.35354 -0.00013 -0.02236 0.00694 -0.01542 5.33813 R9 2.77371 0.00115 0.00188 -0.00193 -0.00092 2.77279 R10 2.06816 0.00013 -0.00052 0.00019 -0.00032 2.06783 R11 2.06819 -0.00001 -0.00070 0.00035 -0.00034 2.06785 R12 4.44761 -0.00004 0.02416 -0.03042 -0.00340 4.44421 R13 5.02912 0.00012 0.11053 0.06033 0.17063 5.19975 R14 2.04442 0.00040 -0.00129 -0.00040 -0.00132 2.04311 R15 2.04501 -0.00041 -0.00018 0.00103 0.00085 2.04587 R16 2.50799 0.00017 -0.00111 0.00039 0.00002 2.50801 R17 2.04539 -0.00045 -0.00015 0.00118 0.00103 2.04642 R18 2.04567 0.00020 -0.00061 -0.00086 -0.00102 2.04464 A1 2.15225 -0.00031 0.00662 -0.00252 0.00330 2.15555 A2 2.15533 0.00022 -0.00474 0.00247 -0.00181 2.15353 A3 2.07282 0.00016 0.00912 0.02723 0.03456 2.10738 A4 1.97557 0.00009 -0.00189 0.00000 -0.00165 1.97393 A5 1.77161 0.00010 0.00710 0.01632 0.02257 1.79418 A6 2.14876 0.00005 0.00235 0.00098 0.00224 2.15100 A7 2.15637 0.00012 -0.00134 -0.00154 -0.00238 2.15400 A8 1.86947 -0.00011 -0.03241 -0.01102 -0.04471 1.82476 A9 1.97800 -0.00018 -0.00100 0.00055 0.00014 1.97814 A10 1.60230 -0.00010 -0.02740 -0.01271 -0.03982 1.56248 A11 2.17965 -0.00025 -0.00178 -0.00277 -0.00659 2.17306 A12 2.10801 0.00016 0.00251 0.00221 0.00572 2.11373 A13 1.99539 0.00009 -0.00068 0.00053 0.00087 1.99626 A14 2.17915 -0.00013 -0.00264 -0.00314 -0.00888 2.17028 A15 2.11008 -0.00013 0.00278 0.00323 0.00754 2.11762 A16 1.99393 0.00025 -0.00017 -0.00011 0.00126 1.99519 A17 1.97426 0.00000 -0.00200 -0.00036 -0.00294 1.97132 A18 2.15112 0.00017 0.00351 -0.00003 0.00465 2.15577 A19 2.15780 -0.00017 -0.00151 0.00038 -0.00171 2.15609 A20 2.12458 -0.00005 -0.02510 -0.01693 -0.04210 2.08248 A21 1.81470 -0.00019 -0.01183 0.00310 -0.00720 1.80750 A22 2.15680 -0.00009 -0.00200 0.00071 -0.00191 2.15489 A23 2.15343 0.00000 0.00432 -0.00037 0.00518 2.15861 A24 1.97295 0.00009 -0.00231 -0.00034 -0.00327 1.96968 A25 2.34087 0.00009 0.02048 0.02579 0.04571 2.38658 A26 1.96736 0.00002 0.01942 0.02674 0.04749 2.01485 D1 -3.13602 -0.00001 0.01490 0.00559 0.02054 -3.11547 D2 -0.00191 -0.00008 0.00982 0.00261 0.01233 0.01041 D3 -0.00279 0.00018 0.01191 -0.00343 0.00674 0.00395 D4 3.13131 0.00010 0.00683 -0.00641 -0.00147 3.12984 D5 -0.87970 -0.00002 0.04685 0.06600 0.11443 -0.76527 D6 2.25440 -0.00009 0.04177 0.06303 0.10621 2.36062 D7 1.67157 0.00020 -0.02279 -0.02883 -0.05365 1.61792 D8 -2.19103 0.00000 0.00269 0.01022 0.01350 -2.17753 D9 -3.12199 -0.00018 -0.01073 0.00281 -0.00848 -3.13047 D10 0.00084 -0.00007 -0.00804 0.00042 -0.00773 -0.00689 D11 0.00779 -0.00007 -0.00992 0.00189 -0.00842 -0.00063 D12 3.13062 0.00004 -0.00724 -0.00050 -0.00767 3.12295 D13 1.34785 0.00001 0.04808 0.02694 0.07351 1.42137 D14 -1.81250 0.00012 0.05076 0.02455 0.07427 -1.73823 D15 -1.75127 0.00000 -0.01371 -0.00408 -0.01610 -1.76737 D16 2.34041 0.00001 0.00416 0.00281 0.00512 2.34553 D17 -0.47104 -0.00010 -0.09174 -0.08859 -0.18052 -0.65156 D18 2.67760 -0.00003 -0.08696 -0.08581 -0.17285 2.50476 D19 2.68824 -0.00020 -0.09430 -0.08636 -0.18128 2.50696 D20 -0.44630 -0.00014 -0.08953 -0.08357 -0.17361 -0.61991 D21 2.06150 0.00014 0.02505 0.02376 0.04785 2.10935 D22 1.98502 0.00011 0.02805 0.03068 0.05861 2.04363 D23 -1.07807 0.00004 0.02529 0.02586 0.04987 -1.02820 D24 -1.15455 0.00002 0.02829 0.03278 0.06063 -1.09392 D25 3.13991 0.00014 -0.00014 -0.00182 -0.00188 3.13803 D26 -0.00176 0.00009 0.00117 -0.00030 0.00052 -0.00124 D27 0.00055 0.00004 0.00013 0.00050 0.00035 0.00090 D28 -3.14112 -0.00002 0.00143 0.00203 0.00275 -3.13837 D29 1.31153 0.00001 0.03322 0.02909 0.06278 1.37431 D30 1.45237 0.00012 0.03575 0.03057 0.06639 1.51876 D31 -1.83013 -0.00004 0.03440 0.03047 0.06495 -1.76518 D32 -1.68930 0.00007 0.03693 0.03195 0.06857 -1.62073 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.273660 0.001800 NO RMS Displacement 0.073443 0.001200 NO Predicted change in Energy=-1.527244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925602 -1.509978 0.399710 2 6 0 -0.992533 1.544252 0.501861 3 6 0 -1.756524 0.737476 -0.232670 4 6 0 -1.910371 -0.702754 0.001906 5 1 0 -1.048329 -2.572205 0.545793 6 1 0 -0.901965 2.604278 0.316821 7 1 0 -2.344054 1.123818 -1.071082 8 1 0 -2.917056 -1.085733 -0.191260 9 1 0 0.083538 -1.169177 0.589838 10 1 0 -0.410832 1.206073 1.347181 11 6 0 2.661656 -0.682152 -0.414336 12 1 0 1.915045 -1.311433 -0.878555 13 1 0 3.549333 -1.227426 -0.119741 14 6 0 2.504213 0.621467 -0.221479 15 1 0 3.251300 1.250426 0.246481 16 1 0 1.616983 1.168192 -0.512329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.056671 0.000000 3 C 2.478182 1.331956 0.000000 4 C 1.334027 2.478188 1.467296 0.000000 5 H 1.079226 4.117070 3.472972 2.129267 0.000000 6 H 4.115158 1.079859 2.125361 3.471673 5.183612 7 H 3.333484 2.116016 1.094251 2.162348 4.237190 8 H 2.120169 3.331821 2.161629 1.094258 2.498997 9 H 1.081969 2.920336 2.774468 2.130466 1.803206 10 H 2.922263 1.080420 2.127534 2.775248 3.914590 11 C 3.770462 4.376002 4.644207 4.590981 4.272954 12 H 3.121323 4.302848 4.253895 3.972343 3.521349 13 H 4.513835 5.356971 5.659127 5.486205 4.836307 14 C 4.085654 3.688087 4.262331 4.614327 4.838265 15 H 5.008974 4.261652 5.056779 5.524271 5.760981 16 H 3.803833 2.824814 3.412371 4.025804 4.713182 6 7 8 9 10 6 H 0.000000 7 H 2.489509 0.000000 8 H 4.234964 2.446331 0.000000 9 H 3.909567 3.729568 3.101715 0.000000 10 H 1.804946 3.097112 3.728315 2.541610 0.000000 11 C 4.902511 5.361900 5.597738 2.809315 4.013542 12 H 4.969634 4.909933 4.885951 2.351773 4.086740 13 H 5.889533 6.416027 6.468337 3.538168 4.874083 14 C 3.977858 4.947714 5.683802 3.118383 3.361540 15 H 4.368922 5.749782 6.610437 4.000886 3.824229 16 H 3.015781 4.000498 5.073537 3.004916 2.751590 11 12 13 14 15 11 C 0.000000 12 H 1.081166 0.000000 13 H 1.082627 1.803816 0.000000 14 C 1.327180 2.124847 2.126272 0.000000 15 H 2.125845 3.100711 2.522438 1.082919 0.000000 16 H 2.127138 2.524183 3.102755 1.081979 1.803760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921752 -1.527872 0.343380 2 6 0 -1.071270 1.524859 0.384799 3 6 0 -1.755920 0.686862 -0.391810 4 6 0 -1.892158 -0.752891 -0.143800 5 1 0 -1.029371 -2.590421 0.498741 6 1 0 -0.992625 2.583748 0.188160 7 1 0 -2.285880 1.044313 -1.279929 8 1 0 -2.871116 -1.164825 -0.407150 9 1 0 0.060922 -1.158081 0.604654 10 1 0 -0.548836 1.215509 1.278484 11 6 0 2.696501 -0.620858 -0.206126 12 1 0 2.003836 -1.276631 -0.715143 13 1 0 3.571729 -1.138185 0.165937 14 6 0 2.492649 0.681200 -0.049610 15 1 0 3.185505 1.336724 0.463178 16 1 0 1.617540 1.200048 -0.417931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4167883 1.5683350 1.2179027 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1877244091 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001610 0.002575 -0.002281 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.708681181648E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303202 0.000093476 -0.001161857 2 6 0.001442564 0.001727993 0.001334048 3 6 -0.001785723 0.000526893 -0.001775627 4 6 -0.000416978 -0.002209560 0.000374558 5 1 -0.000568613 -0.000166668 0.000526673 6 1 0.000037623 0.000214259 0.000071585 7 1 0.000084907 -0.000074703 -0.000345004 8 1 0.000143765 -0.000227864 0.000124247 9 1 0.000248312 0.000270132 0.000390702 10 1 0.000526012 -0.000041984 0.000542698 11 6 0.000551086 -0.000203097 0.000767962 12 1 -0.000265430 -0.000172215 -0.000643170 13 1 -0.000290241 0.000395195 -0.000271474 14 6 0.000847822 0.000485489 0.000708039 15 1 -0.000264189 -0.000418539 -0.000358756 16 1 -0.000594119 -0.000198807 -0.000284625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209560 RMS 0.000735123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183717 RMS 0.000499017 Search for a local minimum. Step number 28 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 DE= -1.22D-04 DEPred=-1.53D-04 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 2.2080D-01 1.5481D+00 Trust test= 8.00D-01 RLast= 5.16D-01 DXMaxT set to 2.21D-01 ITU= 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00033 0.00067 0.00335 0.00679 Eigenvalues --- 0.01336 0.01693 0.01989 0.02127 0.02262 Eigenvalues --- 0.02450 0.02817 0.02980 0.03683 0.04071 Eigenvalues --- 0.06012 0.09000 0.11555 0.12423 0.14104 Eigenvalues --- 0.14709 0.15714 0.15811 0.15943 0.16003 Eigenvalues --- 0.16061 0.16965 0.20603 0.23867 0.32075 Eigenvalues --- 0.34347 0.34584 0.34781 0.35613 0.35843 Eigenvalues --- 0.35892 0.36247 0.36754 0.40066 0.56481 Eigenvalues --- 0.60985 0.66479 RFO step: Lambda=-3.84736399D-04 EMin= 3.47995487D-05 Quartic linear search produced a step of 0.25288. Maximum step size ( 0.221) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.06900745 RMS(Int)= 0.00266814 Iteration 2 RMS(Cart)= 0.00309032 RMS(Int)= 0.00091307 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00091306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52095 -0.00018 -0.00034 -0.00437 -0.00519 2.51575 R2 2.03944 0.00030 -0.00021 0.00284 0.00263 2.04207 R3 2.04463 0.00044 0.00049 -0.01187 -0.01069 2.03394 R4 5.89845 0.00005 0.04450 -0.05276 -0.00917 5.88928 R5 2.51703 0.00318 -0.00073 0.01106 0.01033 2.52737 R6 2.04064 0.00020 -0.00009 0.00015 0.00006 2.04070 R7 2.04170 0.00071 -0.00015 0.00735 0.00790 2.04959 R8 5.33813 -0.00010 -0.00390 -0.14504 -0.14887 5.18926 R9 2.77279 0.00219 -0.00023 0.01516 0.01434 2.78712 R10 2.06783 0.00019 -0.00008 -0.00190 -0.00198 2.06585 R11 2.06785 -0.00007 -0.00009 -0.00369 -0.00377 2.06407 R12 4.44421 0.00008 -0.00086 0.06273 0.06305 4.50726 R13 5.19975 0.00002 0.04315 0.09166 0.13437 5.33412 R14 2.04311 0.00065 -0.00033 0.00025 -0.00001 2.04310 R15 2.04587 -0.00051 0.00022 -0.00660 -0.00639 2.03948 R16 2.50801 0.00004 0.00001 -0.00205 -0.00163 2.50638 R17 2.04642 -0.00058 0.00026 -0.00713 -0.00687 2.03955 R18 2.04464 0.00044 -0.00026 0.00387 0.00401 2.04866 A1 2.15555 -0.00037 0.00083 0.02104 0.02187 2.17742 A2 2.15353 0.00012 -0.00046 -0.01872 -0.01948 2.13405 A3 2.10738 0.00009 0.00874 -0.03969 -0.03146 2.07592 A4 1.97393 0.00026 -0.00042 -0.00174 -0.00223 1.97170 A5 1.79418 0.00039 0.00571 0.00075 0.00642 1.80061 A6 2.15100 0.00000 0.00057 -0.00198 -0.00380 2.14720 A7 2.15400 0.00017 -0.00060 0.00478 0.00572 2.15971 A8 1.82476 -0.00031 -0.01131 -0.07085 -0.08319 1.74157 A9 1.97814 -0.00017 0.00004 -0.00281 -0.00194 1.97620 A10 1.56248 0.00019 -0.01007 -0.03098 -0.04179 1.52069 A11 2.17306 -0.00025 -0.00167 -0.00022 -0.00264 2.17042 A12 2.11373 0.00023 0.00145 0.00433 0.00614 2.11987 A13 1.99626 0.00003 0.00022 -0.00397 -0.00339 1.99288 A14 2.17028 -0.00013 -0.00224 -0.00354 -0.00768 2.16260 A15 2.11762 -0.00023 0.00191 0.00131 0.00416 2.12177 A16 1.99519 0.00036 0.00032 0.00221 0.00348 1.99867 A17 1.97132 0.00001 -0.00074 -0.00191 -0.00294 1.96838 A18 2.15577 0.00024 0.00118 0.00666 0.00837 2.16414 A19 2.15609 -0.00024 -0.00043 -0.00471 -0.00544 2.15065 A20 2.08248 0.00015 -0.01065 -0.02797 -0.03899 2.04350 A21 1.80750 0.00003 -0.00182 -0.04528 -0.04667 1.76083 A22 2.15489 -0.00013 -0.00048 -0.00716 -0.00809 2.14680 A23 2.15861 -0.00002 0.00131 0.01011 0.01229 2.17090 A24 1.96968 0.00015 -0.00083 -0.00294 -0.00421 1.96547 A25 2.38658 0.00014 0.01156 0.00203 0.01258 2.39916 A26 2.01485 0.00001 0.01201 -0.00443 0.01015 2.02500 D1 -3.11547 -0.00037 0.00520 0.00262 0.00781 -3.10766 D2 0.01041 -0.00033 0.00312 0.00108 0.00410 0.01451 D3 0.00395 0.00024 0.00171 0.03716 0.03807 0.04202 D4 3.12984 0.00028 -0.00037 0.03562 0.03436 -3.11899 D5 -0.76527 -0.00003 0.02894 -0.02483 0.00455 -0.76072 D6 2.36062 0.00001 0.02686 -0.02638 0.00084 2.36145 D7 1.61792 0.00021 -0.01357 0.01102 -0.00365 1.61427 D8 -2.17753 0.00021 0.00341 0.00077 0.00405 -2.17348 D9 -3.13047 -0.00013 -0.00214 -0.01967 -0.02188 3.13083 D10 -0.00689 0.00005 -0.00195 -0.00895 -0.01068 -0.01757 D11 -0.00063 0.00001 -0.00213 -0.02074 -0.02328 -0.02391 D12 3.12295 0.00019 -0.00194 -0.01002 -0.01208 3.11087 D13 1.42137 -0.00014 0.01859 0.06984 0.08716 1.50853 D14 -1.73823 0.00003 0.01878 0.08056 0.09836 -1.63987 D15 -1.76737 -0.00009 -0.00407 -0.03415 -0.03546 -1.80283 D16 2.34553 -0.00009 0.00130 -0.01066 -0.01249 2.33304 D17 -0.65156 0.00006 -0.04565 -0.05367 -0.09960 -0.75116 D18 2.50476 0.00002 -0.04371 -0.05222 -0.09614 2.40861 D19 2.50696 -0.00011 -0.04584 -0.06382 -0.11016 2.39680 D20 -0.61991 -0.00015 -0.04390 -0.06237 -0.10670 -0.72661 D21 2.10935 0.00014 0.01210 0.01833 0.02945 2.13880 D22 2.04363 0.00014 0.01482 0.00888 0.02324 2.06687 D23 -1.02820 -0.00005 0.01261 0.00893 0.02049 -1.00771 D24 -1.09392 -0.00006 0.01533 -0.00052 0.01428 -1.07964 D25 3.13803 0.00024 -0.00048 0.00909 0.00823 -3.13692 D26 -0.00124 0.00011 0.00013 0.00029 -0.00039 -0.00163 D27 0.00090 0.00002 0.00009 -0.00130 -0.00165 -0.00075 D28 -3.13837 -0.00011 0.00070 -0.01010 -0.01028 3.13454 D29 1.37431 0.00008 0.01587 0.03624 0.05310 1.42741 D30 1.51876 0.00019 0.01679 0.03722 0.05298 1.57174 D31 -1.76518 -0.00004 0.01643 0.02829 0.04527 -1.71991 D32 -1.62073 0.00007 0.01734 0.02927 0.04515 -1.57558 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.323284 0.001800 NO RMS Displacement 0.069721 0.001200 NO Predicted change in Energy=-1.600321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912331 -1.522706 0.412893 2 6 0 -0.979848 1.554927 0.534302 3 6 0 -1.682745 0.735330 -0.254938 4 6 0 -1.878454 -0.703548 0.003143 5 1 0 -1.032955 -2.583899 0.577363 6 1 0 -0.842212 2.604234 0.319407 7 1 0 -2.172979 1.098341 -1.162124 8 1 0 -2.891868 -1.064260 -0.186364 9 1 0 0.084752 -1.175833 0.622550 10 1 0 -0.502058 1.240773 1.455918 11 6 0 2.623437 -0.679529 -0.445503 12 1 0 1.897947 -1.325786 -0.919761 13 1 0 3.529241 -1.198383 -0.171490 14 6 0 2.432094 0.614305 -0.225269 15 1 0 3.169610 1.245758 0.246104 16 1 0 1.533171 1.155401 -0.498093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.080766 0.000000 3 C 2.477552 1.337424 0.000000 4 C 1.331280 2.488037 1.474883 0.000000 5 H 1.080617 4.139391 3.483136 2.140167 0.000000 6 H 4.128594 1.079893 2.128185 3.480696 5.198043 7 H 3.307537 2.123650 1.093202 2.165964 4.228991 8 H 2.118454 3.321945 2.169148 1.092261 2.519552 9 H 1.076314 2.932270 2.747103 2.112083 1.798322 10 H 2.982120 1.084598 2.139281 2.790234 3.960029 11 C 3.734896 4.351605 4.536667 4.524254 4.247598 12 H 3.116473 4.323715 4.184680 3.937021 3.523409 13 H 4.491576 5.330173 5.559767 5.433095 4.826393 14 C 4.019856 3.619815 4.116725 4.513283 4.783230 15 H 4.935023 4.170929 4.904787 5.416805 5.695398 16 H 3.739336 2.746038 3.252338 3.917411 4.660899 6 7 8 9 10 6 H 0.000000 7 H 2.496715 0.000000 8 H 4.232581 2.479063 0.000000 9 H 3.903852 3.668007 3.086593 0.000000 10 H 1.807315 3.109085 3.704249 2.622752 0.000000 11 C 4.835174 5.165266 5.534777 2.798567 4.131789 12 H 4.948643 4.744215 4.852689 2.385138 4.241592 13 H 5.814678 6.226685 6.422527 3.534900 4.984909 14 C 3.870086 4.724265 5.582442 3.071384 3.439201 15 H 4.236219 5.527033 6.501133 3.939818 3.865854 16 H 2.899977 3.765599 4.960347 2.964525 2.822695 11 12 13 14 15 11 C 0.000000 12 H 1.081159 0.000000 13 H 1.079247 1.799239 0.000000 14 C 1.326318 2.128752 2.119543 0.000000 15 H 2.117393 3.096644 2.505503 1.079285 0.000000 16 H 2.135044 2.543060 3.103428 1.084103 1.799980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912729 -1.538457 0.358497 2 6 0 -1.069979 1.538007 0.400457 3 6 0 -1.680130 0.682476 -0.426879 4 6 0 -1.860348 -0.755422 -0.152562 5 1 0 -1.019775 -2.598823 0.537095 6 1 0 -0.941295 2.585886 0.173390 7 1 0 -2.098758 1.012204 -1.381406 8 1 0 -2.843774 -1.148124 -0.420317 9 1 0 0.053037 -1.159608 0.645239 10 1 0 -0.666260 1.257070 1.367120 11 6 0 2.661381 -0.615980 -0.210907 12 1 0 1.996843 -1.292156 -0.730600 13 1 0 3.552992 -1.103481 0.152612 14 6 0 2.418262 0.676462 -0.038838 15 1 0 3.095410 1.338115 0.479372 16 1 0 1.532827 1.186408 -0.401108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3417763 1.6295412 1.2563776 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5865414405 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001731 0.002960 -0.000568 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.710217615320E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627898 -0.001134994 0.001581975 2 6 -0.002475706 -0.003433671 -0.001941129 3 6 0.002603924 0.000274547 0.004150841 4 6 -0.002561556 0.003151050 -0.001118596 5 1 -0.001601393 0.001053109 -0.000367593 6 1 -0.000390896 0.000067356 0.000328750 7 1 0.000331872 0.000074288 -0.000097664 8 1 -0.000533357 0.000008902 -0.000686747 9 1 0.004509014 0.000171330 0.000310118 10 1 -0.000631992 -0.000084938 -0.002057280 11 6 -0.000604931 -0.000635798 -0.000616912 12 1 -0.000687609 0.000287296 -0.000392900 13 1 0.001157556 -0.000864476 0.000467293 14 6 -0.000598449 0.001559002 -0.000377123 15 1 0.000910128 0.001166865 0.000824632 16 1 -0.000054504 -0.001659867 -0.000007667 ------------------------------------------------------------------- Cartesian Forces: Max 0.004509014 RMS 0.001517095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005967253 RMS 0.001144991 Search for a local minimum. Step number 29 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 29 28 DE= 1.54D-04 DEPred=-1.60D-04 R=-9.60D-01 Trust test=-9.60D-01 RLast= 3.71D-01 DXMaxT set to 1.10D-01 ITU= -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73863. Iteration 1 RMS(Cart)= 0.05189989 RMS(Int)= 0.00141128 Iteration 2 RMS(Cart)= 0.00167127 RMS(Int)= 0.00014416 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00014416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51575 0.00257 0.00383 0.00000 0.00390 2.51966 R2 2.04207 -0.00091 -0.00194 0.00000 -0.00194 2.04013 R3 2.03394 0.00357 0.00789 0.00000 0.00784 2.04178 R4 5.88928 0.00073 0.00677 0.00000 0.00683 5.89611 R5 2.52737 -0.00597 -0.00763 0.00000 -0.00765 2.51972 R6 2.04070 -0.00005 -0.00005 0.00000 -0.00005 2.04066 R7 2.04959 -0.00170 -0.00583 0.00000 -0.00595 2.04364 R8 5.18926 0.00075 0.10996 0.00000 0.10995 5.29921 R9 2.78712 -0.00337 -0.01059 0.00000 -0.01052 2.77661 R10 2.06585 -0.00004 0.00146 0.00000 0.00146 2.06732 R11 2.06407 0.00061 0.00279 0.00000 0.00279 2.06686 R12 4.50726 -0.00097 -0.04657 0.00000 -0.04667 4.46059 R13 5.33412 -0.00039 -0.09925 0.00000 -0.09919 5.23494 R14 2.04310 0.00019 0.00001 0.00000 0.00002 2.04311 R15 2.03948 0.00151 0.00472 0.00000 0.00472 2.04420 R16 2.50638 0.00139 0.00120 0.00000 0.00116 2.50753 R17 2.03955 0.00166 0.00507 0.00000 0.00507 2.04463 R18 2.04866 -0.00021 -0.00296 0.00000 -0.00303 2.04563 A1 2.17742 -0.00192 -0.01615 0.00000 -0.01619 2.16122 A2 2.13405 0.00185 0.01439 0.00000 0.01447 2.14852 A3 2.07592 -0.00024 0.02324 0.00000 0.02327 2.09919 A4 1.97170 0.00007 0.00165 0.00000 0.00167 1.97337 A5 1.80061 0.00138 -0.00475 0.00000 -0.00478 1.79583 A6 2.14720 0.00003 0.00280 0.00000 0.00322 2.15042 A7 2.15971 -0.00058 -0.00422 0.00000 -0.00450 2.15521 A8 1.74157 0.00083 0.06145 0.00000 0.06161 1.80318 A9 1.97620 0.00055 0.00143 0.00000 0.00129 1.97749 A10 1.52069 -0.00025 0.03086 0.00000 0.03104 1.55173 A11 2.17042 -0.00007 0.00195 0.00000 0.00202 2.17244 A12 2.11987 -0.00014 -0.00453 0.00000 -0.00456 2.11530 A13 1.99288 0.00020 0.00250 0.00000 0.00247 1.99535 A14 2.16260 -0.00023 0.00567 0.00000 0.00590 2.16849 A15 2.12177 0.00046 -0.00307 0.00000 -0.00318 2.11859 A16 1.99867 -0.00023 -0.00257 0.00000 -0.00268 1.99599 A17 1.96838 0.00027 0.00217 0.00000 0.00220 1.97058 A18 2.16414 -0.00079 -0.00618 0.00000 -0.00624 2.15790 A19 2.15065 0.00053 0.00401 0.00000 0.00405 2.15470 A20 2.04350 -0.00031 0.02880 0.00000 0.02887 2.07236 A21 1.76083 -0.00081 0.03447 0.00000 0.03447 1.79530 A22 2.14680 0.00064 0.00598 0.00000 0.00604 2.15284 A23 2.17090 -0.00070 -0.00908 0.00000 -0.00920 2.16170 A24 1.96547 0.00006 0.00311 0.00000 0.00318 1.96865 A25 2.39916 0.00079 -0.00929 0.00000 -0.00912 2.39004 A26 2.02500 0.00098 -0.00749 0.00000 -0.00795 2.01705 D1 -3.10766 -0.00003 -0.00577 0.00000 -0.00576 -3.11343 D2 0.01451 -0.00010 -0.00303 0.00000 -0.00301 0.01150 D3 0.04202 -0.00014 -0.02812 0.00000 -0.02805 0.01397 D4 -3.11899 -0.00020 -0.02538 0.00000 -0.02530 3.13890 D5 -0.76072 -0.00058 -0.00336 0.00000 -0.00336 -0.76408 D6 2.36145 -0.00064 -0.00062 0.00000 -0.00061 2.36085 D7 1.61427 0.00097 0.00270 0.00000 0.00281 1.61708 D8 -2.17348 -0.00068 -0.00299 0.00000 -0.00293 -2.17642 D9 3.13083 0.00060 0.01616 0.00000 0.01616 -3.13619 D10 -0.01757 0.00040 0.00789 0.00000 0.00786 -0.00971 D11 -0.02391 0.00028 0.01719 0.00000 0.01726 -0.00666 D12 3.11087 0.00008 0.00892 0.00000 0.00896 3.11983 D13 1.50853 0.00035 -0.06438 0.00000 -0.06423 1.44430 D14 -1.63987 0.00016 -0.07265 0.00000 -0.07253 -1.71240 D15 -1.80283 -0.00060 0.02619 0.00000 0.02573 -1.77710 D16 2.33304 -0.00063 0.00922 0.00000 0.00975 2.34280 D17 -0.75116 -0.00017 0.07357 0.00000 0.07363 -0.67753 D18 2.40861 -0.00011 0.07101 0.00000 0.07106 2.47968 D19 2.39680 0.00002 0.08137 0.00000 0.08144 2.47824 D20 -0.72661 0.00008 0.07881 0.00000 0.07888 -0.64773 D21 2.13880 0.00019 -0.02175 0.00000 -0.02161 2.11719 D22 2.06687 -0.00061 -0.01716 0.00000 -0.01707 2.04979 D23 -1.00771 0.00039 -0.01513 0.00000 -0.01500 -1.02270 D24 -1.07964 -0.00040 -0.01055 0.00000 -0.01046 -1.09010 D25 -3.13692 -0.00027 -0.00608 0.00000 -0.00600 3.14026 D26 -0.00163 -0.00031 0.00029 0.00000 0.00044 -0.00120 D27 -0.00075 -0.00004 0.00122 0.00000 0.00129 0.00054 D28 3.13454 -0.00009 0.00759 0.00000 0.00773 -3.14092 D29 1.42741 0.00027 -0.03922 0.00000 -0.03939 1.38802 D30 1.57174 -0.00028 -0.03913 0.00000 -0.03893 1.53281 D31 -1.71991 0.00023 -0.03344 0.00000 -0.03355 -1.75345 D32 -1.57558 -0.00032 -0.03335 0.00000 -0.03308 -1.60866 Item Value Threshold Converged? Maximum Force 0.005967 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.241136 0.001800 NO RMS Displacement 0.051609 0.001200 NO Predicted change in Energy=-2.538701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922156 -1.513308 0.403230 2 6 0 -0.989177 1.547067 0.510555 3 6 0 -1.737697 0.737094 -0.238814 4 6 0 -1.902116 -0.702967 0.002188 5 1 0 -1.044351 -2.575277 0.554240 6 1 0 -0.886577 2.604564 0.317451 7 1 0 -2.300582 1.117650 -1.096207 8 1 0 -2.910571 -1.080302 -0.189897 9 1 0 0.083862 -1.170964 0.598502 10 1 0 -0.433776 1.214524 1.376856 11 6 0 2.651915 -0.681514 -0.422492 12 1 0 1.910727 -1.315310 -0.889256 13 1 0 3.544444 -1.219990 -0.133347 14 6 0 2.485558 0.619669 -0.222515 15 1 0 3.230126 1.249380 0.246249 16 1 0 1.595172 1.164809 -0.508603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062990 0.000000 3 C 2.478233 1.333376 0.000000 4 C 1.333346 2.480836 1.469316 0.000000 5 H 1.079590 4.122945 3.475840 2.132151 0.000000 6 H 4.118919 1.079868 2.126330 3.474258 5.187651 7 H 3.327208 2.117986 1.093977 2.163306 4.235540 8 H 2.119691 3.329483 2.163551 1.093736 2.504290 9 H 1.080465 2.923498 2.767645 2.125729 1.801922 10 H 2.937266 1.081449 2.130385 2.778940 3.925824 11 C 3.761341 4.369748 4.616804 4.573840 4.266466 12 H 3.120088 4.308377 4.236322 3.963257 3.521886 13 H 4.508267 5.350227 5.634032 5.472724 4.833904 14 C 4.068619 3.670319 4.224919 4.588196 4.824033 15 H 4.989844 4.238041 5.017668 5.496466 5.744043 16 H 3.786911 2.804222 3.371015 3.997564 4.699464 6 7 8 9 10 6 H 0.000000 7 H 2.491737 0.000000 8 H 4.234642 2.454480 0.000000 9 H 3.908370 3.714212 3.097810 0.000000 10 H 1.805430 3.100063 3.722292 2.562096 0.000000 11 C 4.885361 5.312073 5.581611 2.806579 4.044020 12 H 4.964520 4.867982 4.877422 2.360443 4.126986 13 H 5.870637 6.368359 6.456774 3.537462 4.902429 14 C 3.950022 4.890651 5.657665 3.106216 3.381472 15 H 4.334610 5.692827 6.582234 3.985113 3.834536 16 H 2.985689 3.940102 5.044187 2.994257 2.770209 11 12 13 14 15 11 C 0.000000 12 H 1.081169 0.000000 13 H 1.081744 1.802642 0.000000 14 C 1.326930 2.125822 2.124508 0.000000 15 H 2.123651 3.099649 2.518070 1.081969 0.000000 16 H 2.129091 2.528924 3.102860 1.082502 1.802784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919337 -1.530706 0.347428 2 6 0 -1.070793 1.528249 0.389394 3 6 0 -1.736642 0.685885 -0.401151 4 6 0 -1.883946 -0.753580 -0.145944 5 1 0 -1.026771 -2.592728 0.508927 6 1 0 -0.979410 2.584549 0.184471 7 1 0 -2.238474 1.036460 -1.307819 8 1 0 -2.864123 -1.160641 -0.410165 9 1 0 0.059028 -1.158628 0.615314 10 1 0 -0.578325 1.225621 1.303409 11 6 0 2.687515 -0.619604 -0.207728 12 1 0 2.001999 -1.280752 -0.719468 13 1 0 3.567185 -1.129256 0.161872 14 6 0 2.473404 0.680038 -0.047012 15 1 0 3.162229 1.337228 0.467069 16 1 0 1.595459 1.196461 -0.413526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963838 1.5837843 1.2276730 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2871638043 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000416 0.000706 -0.000149 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001317 -0.002255 0.000418 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.708469373726E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351278 -0.000169060 -0.000454984 2 6 0.000376002 0.000345020 0.000516516 3 6 -0.000520813 0.000421863 -0.000329553 4 6 -0.000952367 -0.000798768 0.000030259 5 1 -0.000841322 0.000158368 0.000294681 6 1 -0.000087863 0.000156871 0.000124821 7 1 0.000151751 -0.000037924 -0.000284527 8 1 -0.000036988 -0.000165639 -0.000088663 9 1 0.001357939 0.000251844 0.000348980 10 1 0.000190907 -0.000042913 -0.000072852 11 6 0.000258963 -0.000349113 0.000401523 12 1 -0.000370704 -0.000052385 -0.000577780 13 1 0.000077919 0.000060664 -0.000074156 14 6 0.000473964 0.000790609 0.000428912 15 1 0.000044374 -0.000007563 -0.000054575 16 1 -0.000473040 -0.000561874 -0.000208602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357939 RMS 0.000421643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241437 RMS 0.000280924 Search for a local minimum. Step number 30 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 29 28 30 ITU= 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.26822 0.00030 0.00060 0.00117 0.00688 Eigenvalues --- 0.01002 0.01407 0.01735 0.02101 0.02201 Eigenvalues --- 0.02424 0.02594 0.02961 0.03292 0.04073 Eigenvalues --- 0.04615 0.06044 0.09587 0.13074 0.14126 Eigenvalues --- 0.14872 0.15458 0.15875 0.15998 0.16034 Eigenvalues --- 0.16125 0.16815 0.20608 0.21770 0.32677 Eigenvalues --- 0.34253 0.34362 0.34746 0.35281 0.35864 Eigenvalues --- 0.35939 0.36164 0.36423 0.39640 0.49587 Eigenvalues --- 0.59022 0.68401 RFO step: Lambda=-2.26822360D+00 EMin=-2.26822221D+00 I= 1 Eig= -2.27D+00 Dot1= 4.90D-04 I= 1 Stepn= 2.76D-01 RXN= 2.76D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.90D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.76D-01 in eigenvector direction(s). Step.Grad= -3.53D-06. Quartic linear search produced a step of -0.00176. Maximum step size ( 0.110) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04416420 RMS(Int)= 0.00074541 Iteration 2 RMS(Cart)= 0.00079264 RMS(Int)= 0.00018875 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00018875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51966 0.00047 0.00000 -0.02437 -0.02435 2.49531 R2 2.04013 -0.00002 0.00000 0.01588 0.01588 2.05601 R3 2.04178 0.00124 0.00001 0.08770 0.08792 2.12970 R4 5.89611 0.00024 0.00000 0.01666 0.01630 5.91241 R5 2.51972 0.00077 0.00000 0.14914 0.14909 2.66880 R6 2.04066 0.00012 0.00000 0.01085 0.01085 2.05150 R7 2.04364 0.00011 0.00000 0.07189 0.07179 2.11543 R8 5.29921 0.00009 0.00007 0.00708 0.00692 5.30614 R9 2.77661 0.00067 -0.00001 0.08720 0.08721 2.86381 R10 2.06732 0.00013 0.00000 0.00693 0.00693 2.07425 R11 2.06686 0.00011 0.00000 -0.00399 -0.00399 2.06287 R12 4.46059 -0.00021 -0.00003 -0.00922 -0.00894 4.45165 R13 5.23494 -0.00006 -0.00006 -0.00650 -0.00624 5.22870 R14 2.04311 0.00052 0.00000 0.04527 0.04530 2.08841 R15 2.04420 0.00001 0.00000 -0.02473 -0.02473 2.01947 R16 2.50753 0.00042 0.00000 0.04121 0.04123 2.54876 R17 2.04463 0.00000 0.00000 -0.02869 -0.02869 2.01593 R18 2.04563 0.00028 0.00000 0.04474 0.04473 2.09036 A1 2.16122 -0.00078 -0.00001 -0.04229 -0.04271 2.11851 A2 2.14852 0.00056 0.00001 0.02184 0.02160 2.17012 A3 2.09919 0.00002 0.00001 0.02059 0.02082 2.12001 A4 1.97337 0.00022 0.00000 0.02105 0.02053 1.99390 A5 1.79583 0.00065 0.00000 0.03000 0.03040 1.82623 A6 2.15042 -0.00003 0.00000 -0.06386 -0.06384 2.08658 A7 2.15521 0.00000 0.00000 0.05424 0.05410 2.20931 A8 1.80318 0.00000 0.00004 -0.00866 -0.00826 1.79492 A9 1.97749 0.00003 0.00000 0.00973 0.00980 1.98729 A10 1.55173 0.00006 0.00002 0.02092 0.02063 1.57237 A11 2.17244 -0.00020 0.00000 -0.00773 -0.00781 2.16464 A12 2.11530 0.00014 0.00000 0.00770 0.00773 2.12304 A13 1.99535 0.00007 0.00000 0.00007 0.00011 1.99545 A14 2.16849 -0.00016 0.00000 -0.02938 -0.02936 2.13913 A15 2.11859 -0.00004 0.00000 -0.00344 -0.00348 2.11511 A16 1.99599 0.00021 0.00000 0.03298 0.03295 2.02894 A17 1.97058 0.00008 0.00000 0.00754 0.00747 1.97805 A18 2.15790 -0.00004 0.00000 -0.00037 -0.00031 2.15759 A19 2.15470 -0.00004 0.00000 -0.00715 -0.00721 2.14749 A20 2.07236 0.00002 0.00002 0.02449 0.02469 2.09706 A21 1.79530 -0.00020 0.00002 0.00507 0.00522 1.80051 A22 2.15284 0.00007 0.00000 0.00247 0.00245 2.15529 A23 2.16170 -0.00020 -0.00001 -0.01931 -0.01927 2.14243 A24 1.96865 0.00013 0.00000 0.01683 0.01681 1.98546 A25 2.39004 0.00031 -0.00001 0.01594 0.01572 2.40576 A26 2.01705 0.00026 0.00000 0.00526 0.00522 2.02228 D1 -3.11343 -0.00028 0.00000 -0.04525 -0.04498 3.12477 D2 0.01150 -0.00027 0.00000 -0.03258 -0.03238 -0.02088 D3 0.01397 0.00015 -0.00002 0.01045 0.01027 0.02424 D4 3.13890 0.00016 -0.00002 0.02312 0.02287 -3.12141 D5 -0.76408 -0.00017 0.00000 -0.01938 -0.01930 -0.78338 D6 2.36085 -0.00016 0.00000 -0.00671 -0.00670 2.35415 D7 1.61708 0.00041 0.00000 0.02653 0.02623 1.64331 D8 -2.17642 -0.00001 0.00000 0.01914 0.01949 -2.15693 D9 -3.13619 0.00006 0.00001 0.00101 0.00115 -3.13504 D10 -0.00971 0.00014 0.00000 0.00414 0.00427 -0.00544 D11 -0.00666 0.00009 0.00001 0.01367 0.01396 0.00730 D12 3.11983 0.00017 0.00001 0.01680 0.01707 3.13690 D13 1.44430 -0.00001 -0.00004 0.00188 0.00157 1.44588 D14 -1.71240 0.00007 -0.00005 0.00501 0.00469 -1.70771 D15 -1.77710 -0.00023 0.00002 -0.02675 -0.02672 -1.80381 D16 2.34280 -0.00021 0.00000 0.03493 0.03497 2.37777 D17 -0.67753 0.00000 0.00005 0.01300 0.01316 -0.66438 D18 2.47968 -0.00001 0.00004 0.00139 0.00141 2.48109 D19 2.47824 -0.00007 0.00005 0.01000 0.01018 2.48842 D20 -0.64773 -0.00008 0.00005 -0.00161 -0.00156 -0.64930 D21 2.11719 0.00016 -0.00001 0.01812 0.01815 2.13534 D22 2.04979 -0.00004 -0.00001 0.01670 0.01697 2.06676 D23 -1.02270 0.00007 -0.00001 0.00579 0.00570 -1.01701 D24 -1.09010 -0.00013 -0.00001 0.00437 0.00452 -1.08558 D25 3.14026 0.00011 0.00000 0.01518 0.01532 -3.12761 D26 -0.00120 0.00001 0.00000 0.01398 0.01416 0.01296 D27 0.00054 0.00001 0.00000 0.00155 0.00166 0.00221 D28 -3.14092 -0.00009 0.00000 0.00034 0.00051 -3.14040 D29 1.38802 0.00013 -0.00002 -0.00448 -0.00461 1.38341 D30 1.53281 0.00006 -0.00002 0.01231 0.01259 1.54540 D31 -1.75345 0.00004 -0.00002 -0.00558 -0.00566 -1.75911 D32 -1.60866 -0.00003 -0.00002 0.01122 0.01154 -1.59712 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.149742 0.001800 NO RMS Displacement 0.044131 0.001200 NO Predicted change in Energy=-8.672364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949066 -1.524913 0.384076 2 6 0 -0.972998 1.578206 0.546085 3 6 0 -1.768349 0.735031 -0.260746 4 6 0 -1.939263 -0.751833 -0.022714 5 1 0 -1.097136 -2.587689 0.563842 6 1 0 -0.906893 2.636302 0.312400 7 1 0 -2.329612 1.122825 -1.120644 8 1 0 -2.934393 -1.159542 -0.210151 9 1 0 0.092022 -1.157857 0.611026 10 1 0 -0.372623 1.273572 1.440451 11 6 0 2.676105 -0.689248 -0.418159 12 1 0 1.904062 -1.327747 -0.884640 13 1 0 3.562541 -1.223253 -0.151516 14 6 0 2.526375 0.635602 -0.214516 15 1 0 3.277899 1.252262 0.224774 16 1 0 1.606133 1.183406 -0.491430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.107437 0.000000 3 C 2.488848 1.412269 0.000000 4 C 1.320462 2.585784 1.515465 0.000000 5 H 1.087995 4.167782 3.488687 2.103234 0.000000 6 H 4.162046 1.085609 2.164587 3.557744 5.233498 7 H 3.343741 2.196762 1.097646 2.207298 4.257277 8 H 2.104311 3.451700 2.225225 1.091624 2.452383 9 H 1.126987 2.936754 2.793562 2.166241 1.860306 10 H 3.046265 1.119438 2.265424 2.949148 4.025257 11 C 3.805756 4.403074 4.669745 4.632700 4.336559 12 H 3.128715 4.332322 4.258039 3.980671 3.562687 13 H 4.553291 5.376423 5.680246 5.523465 4.907750 14 C 4.135798 3.703056 4.296123 4.680137 4.911748 15 H 5.060169 4.275465 5.095868 5.594320 5.831048 16 H 3.824990 2.807886 3.411948 4.066285 4.758405 6 7 8 9 10 6 H 0.000000 7 H 2.523561 0.000000 8 H 4.335003 2.530604 0.000000 9 H 3.934800 3.750267 3.135844 0.000000 10 H 1.847965 3.226722 3.899640 2.610687 0.000000 11 C 4.942759 5.369758 5.634015 2.820692 4.074535 12 H 5.004804 4.897448 4.888136 2.355710 4.166078 13 H 5.923446 6.415665 6.497510 3.553906 4.924836 14 C 4.008462 4.963775 5.748264 3.134341 3.398545 15 H 4.408597 5.768109 6.678213 4.013437 3.847680 16 H 3.012034 3.986186 5.117119 2.998242 2.766907 11 12 13 14 15 11 C 0.000000 12 H 1.105141 0.000000 13 H 1.068657 1.816299 0.000000 14 C 1.348746 2.165890 2.129073 0.000000 15 H 2.131895 3.126447 2.520077 1.066786 0.000000 16 H 2.158017 2.559153 3.120108 1.106171 1.820024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961029 -1.523520 0.355720 2 6 0 -1.034700 1.582572 0.409840 3 6 0 -1.757390 0.701646 -0.424542 4 6 0 -1.927478 -0.778890 -0.149377 5 1 0 -1.109152 -2.581835 0.560076 6 1 0 -0.964232 2.633229 0.145831 7 1 0 -2.257673 1.052564 -1.336353 8 1 0 -2.900838 -1.207107 -0.396044 9 1 0 0.055707 -1.133952 0.646556 10 1 0 -0.498998 1.316472 1.356072 11 6 0 2.703423 -0.661768 -0.203705 12 1 0 1.976118 -1.326570 -0.704107 13 1 0 3.573946 -1.173627 0.145891 14 6 0 2.522832 0.666748 -0.056908 15 1 0 3.231970 1.308526 0.415616 16 1 0 1.619198 1.191563 -0.419714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2376868 1.5429946 1.1948956 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9658604730 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004724 -0.001049 0.006153 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.843361556331E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025477892 -0.006869221 0.011775907 2 6 -0.040046649 -0.050407388 -0.040032881 3 6 0.041922234 0.019844624 0.053289861 4 6 -0.001114164 0.042704376 -0.006407332 5 1 0.004441087 0.002650064 -0.000716277 6 1 0.000055435 -0.005543277 0.002169248 7 1 0.005078824 -0.000843777 0.007161914 8 1 -0.000151444 0.004440504 -0.001467002 9 1 -0.020068287 -0.007056362 -0.005490746 10 1 -0.015388925 0.001215133 -0.020283783 11 6 -0.014066972 0.024308410 -0.001780134 12 1 0.007753121 0.008316174 0.005316917 13 1 0.004048522 -0.002848387 0.001197064 14 6 -0.011450938 -0.026697587 -0.010025798 15 1 0.003742705 0.003256046 0.002450094 16 1 0.009767558 -0.006469333 0.002842949 ------------------------------------------------------------------- Cartesian Forces: Max 0.053289861 RMS 0.018724912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094663824 RMS 0.013264753 Search for a local minimum. Step number 31 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 29 28 31 30 ITU= 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98406. Iteration 1 RMS(Cart)= 0.04332623 RMS(Int)= 0.00071688 Iteration 2 RMS(Cart)= 0.00077705 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49531 0.01376 0.02396 0.00000 0.02396 2.51927 R2 2.05601 -0.00331 -0.01563 0.00000 -0.01563 2.04038 R3 2.12970 -0.02048 -0.08651 0.00000 -0.08652 2.04318 R4 5.91241 -0.00488 -0.01604 0.00000 -0.01604 5.89638 R5 2.66880 -0.09466 -0.14671 0.00000 -0.14671 2.52209 R6 2.05150 -0.00587 -0.01067 0.00000 -0.01067 2.04083 R7 2.11543 -0.02309 -0.07064 0.00000 -0.07064 2.04479 R8 5.30614 0.00338 -0.00681 0.00000 -0.00681 5.29933 R9 2.86381 -0.03580 -0.08582 0.00000 -0.08582 2.77799 R10 2.07425 -0.00851 -0.00682 0.00000 -0.00682 2.06743 R11 2.06287 -0.00127 0.00393 0.00000 0.00393 2.06680 R12 4.45165 0.00339 0.00880 0.00000 0.00880 4.46044 R13 5.22870 -0.00253 0.00614 0.00000 0.00614 5.23483 R14 2.08841 -0.01521 -0.04458 0.00000 -0.04458 2.04383 R15 2.01947 0.00508 0.02434 0.00000 0.02434 2.04381 R16 2.54876 -0.03079 -0.04057 0.00000 -0.04057 2.50819 R17 2.01593 0.00553 0.02823 0.00000 0.02823 2.04417 R18 2.09036 -0.01001 -0.04401 0.00000 -0.04401 2.04635 A1 2.11851 0.00497 0.04203 0.00000 0.04204 2.16055 A2 2.17012 -0.00233 -0.02126 0.00000 -0.02125 2.14887 A3 2.12001 -0.00413 -0.02049 0.00000 -0.02049 2.09952 A4 1.99390 -0.00249 -0.02021 0.00000 -0.02020 1.97370 A5 1.82623 -0.00077 -0.02992 0.00000 -0.02993 1.79630 A6 2.08658 0.00185 0.06282 0.00000 0.06282 2.14941 A7 2.20931 -0.00611 -0.05324 0.00000 -0.05324 2.15608 A8 1.79492 0.00692 0.00813 0.00000 0.00812 1.80304 A9 1.98729 0.00426 -0.00964 0.00000 -0.00964 1.97765 A10 1.57237 -0.00351 -0.02030 0.00000 -0.02030 1.55207 A11 2.16464 0.00085 0.00768 0.00000 0.00768 2.17232 A12 2.12304 -0.00286 -0.00761 0.00000 -0.00761 2.11543 A13 1.99545 0.00200 -0.00010 0.00000 -0.00010 1.99535 A14 2.13913 0.00257 0.02890 0.00000 0.02890 2.16803 A15 2.11511 0.00332 0.00343 0.00000 0.00343 2.11854 A16 2.02894 -0.00589 -0.03242 0.00000 -0.03242 1.99652 A17 1.97805 0.00213 -0.00735 0.00000 -0.00735 1.97070 A18 2.15759 -0.00494 0.00031 0.00000 0.00031 2.15790 A19 2.14749 0.00282 0.00709 0.00000 0.00709 2.15458 A20 2.09706 -0.00628 -0.02430 0.00000 -0.02430 2.07275 A21 1.80051 -0.00217 -0.00513 0.00000 -0.00513 1.79538 A22 2.15529 -0.00070 -0.00241 0.00000 -0.00241 2.15288 A23 2.14243 0.00165 0.01896 0.00000 0.01896 2.16139 A24 1.98546 -0.00095 -0.01655 0.00000 -0.01655 1.96891 A25 2.40576 0.00134 -0.01547 0.00000 -0.01547 2.39029 A26 2.02228 0.00471 -0.00514 0.00000 -0.00514 2.01714 D1 3.12477 0.00122 0.04427 0.00000 0.04426 -3.11415 D2 -0.02088 0.00042 0.03187 0.00000 0.03186 0.01098 D3 0.02424 -0.00328 -0.01011 0.00000 -0.01010 0.01414 D4 -3.12141 -0.00409 -0.02251 0.00000 -0.02251 3.13927 D5 -0.78338 0.00102 0.01899 0.00000 0.01899 -0.76439 D6 2.35415 0.00021 0.00659 0.00000 0.00659 2.36074 D7 1.64331 -0.00261 -0.02581 0.00000 -0.02581 1.61751 D8 -2.15693 -0.00027 -0.01918 0.00000 -0.01918 -2.17611 D9 -3.13504 0.00190 -0.00114 0.00000 -0.00114 -3.13617 D10 -0.00544 0.00066 -0.00420 0.00000 -0.00420 -0.00964 D11 0.00730 -0.00174 -0.01374 0.00000 -0.01374 -0.00644 D12 3.13690 -0.00298 -0.01680 0.00000 -0.01681 3.12010 D13 1.44588 0.00134 -0.00155 0.00000 -0.00155 1.44433 D14 -1.70771 0.00010 -0.00461 0.00000 -0.00461 -1.71232 D15 -1.80381 -0.00173 0.02629 0.00000 0.02629 -1.77752 D16 2.37777 -0.00365 -0.03441 0.00000 -0.03441 2.34335 D17 -0.66438 -0.00264 -0.01295 0.00000 -0.01295 -0.67733 D18 2.48109 -0.00189 -0.00139 0.00000 -0.00139 2.47970 D19 2.48842 -0.00145 -0.01002 0.00000 -0.01002 2.47840 D20 -0.64930 -0.00070 0.00154 0.00000 0.00154 -0.64776 D21 2.13534 -0.00115 -0.01786 0.00000 -0.01786 2.11748 D22 2.06676 -0.00112 -0.01669 0.00000 -0.01670 2.05006 D23 -1.01701 0.00007 -0.00561 0.00000 -0.00561 -1.02261 D24 -1.08558 0.00009 -0.00444 0.00000 -0.00445 -1.09003 D25 -3.12761 -0.00207 -0.01507 0.00000 -0.01507 3.14050 D26 0.01296 -0.00256 -0.01394 0.00000 -0.01394 -0.00097 D27 0.00221 -0.00075 -0.00164 0.00000 -0.00164 0.00057 D28 -3.14040 -0.00124 -0.00050 0.00000 -0.00050 -3.14091 D29 1.38341 0.00163 0.00454 0.00000 0.00454 1.38795 D30 1.54540 -0.00347 -0.01239 0.00000 -0.01239 1.53300 D31 -1.75911 0.00119 0.00557 0.00000 0.00557 -1.75354 D32 -1.59712 -0.00392 -0.01135 0.00000 -0.01136 -1.60848 Item Value Threshold Converged? Maximum Force 0.094664 0.000450 NO RMS Force 0.013265 0.000300 NO Maximum Displacement 0.147353 0.001800 NO RMS Displacement 0.043427 0.001200 NO Predicted change in Energy=-6.769921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922582 -1.513495 0.402934 2 6 0 -0.988925 1.547578 0.511115 3 6 0 -1.738186 0.737060 -0.239163 4 6 0 -1.902713 -0.703745 0.001797 5 1 0 -1.045181 -2.575490 0.554391 6 1 0 -0.886898 2.605105 0.317361 7 1 0 -2.301039 1.117731 -1.096601 8 1 0 -2.910963 -1.081567 -0.190220 9 1 0 0.084003 -1.170766 0.598706 10 1 0 -0.432815 1.215454 1.377879 11 6 0 2.652301 -0.681639 -0.422425 12 1 0 1.910622 -1.315511 -0.889190 13 1 0 3.544738 -1.220045 -0.133646 14 6 0 2.486205 0.619921 -0.222380 15 1 0 3.230893 1.249424 0.245914 16 1 0 1.595344 1.165107 -0.508330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.063702 0.000000 3 C 2.478406 1.334634 0.000000 4 C 1.333140 2.482513 1.470052 0.000000 5 H 1.079724 4.123678 3.476057 2.131701 0.000000 6 H 4.119643 1.079960 2.126970 3.475622 5.188429 7 H 3.327476 2.119236 1.094035 2.164005 4.235898 8 H 2.119446 3.331441 2.164533 1.093703 2.503476 9 H 1.081204 2.923737 2.768068 2.126370 1.802850 10 H 2.938971 1.082056 2.132529 2.781642 3.927389 11 C 3.762046 4.370290 4.617648 4.574780 4.267578 12 H 3.120228 4.308771 4.236671 3.963539 3.522534 13 H 4.508988 5.350659 5.634774 5.473540 4.835078 14 C 4.069681 3.670843 4.226048 4.589657 4.825423 15 H 4.990965 4.238643 5.018921 5.498034 5.745427 16 H 3.787514 2.804283 3.371661 3.998656 4.700406 6 7 8 9 10 6 H 0.000000 7 H 2.492261 0.000000 8 H 4.236274 2.455696 0.000000 9 H 3.908836 3.714796 3.098415 0.000000 10 H 1.806106 3.102074 3.725112 2.562861 0.000000 11 C 4.886297 5.312986 5.582452 2.806797 4.044502 12 H 4.965190 4.868447 4.877598 2.360365 4.127600 13 H 5.871505 6.369112 6.457433 3.537719 4.902784 14 C 3.950961 4.891807 5.659109 3.106657 3.381740 15 H 4.335802 5.694029 6.583777 3.985561 3.834743 16 H 2.986115 3.940826 5.045348 2.994326 2.770153 11 12 13 14 15 11 C 0.000000 12 H 1.081551 0.000000 13 H 1.081535 1.802858 0.000000 14 C 1.327277 2.126459 2.124581 0.000000 15 H 2.123782 3.100076 2.518103 1.081727 0.000000 16 H 2.129556 2.529411 3.103140 1.082880 1.803057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919992 -1.530602 0.347566 2 6 0 -1.070238 1.529123 0.389723 3 6 0 -1.736974 0.686130 -0.401525 4 6 0 -1.884633 -0.753995 -0.146006 5 1 0 -1.028065 -2.592593 0.509737 6 1 0 -0.979178 2.585361 0.183851 7 1 0 -2.238776 1.036709 -1.308280 8 1 0 -2.864702 -1.161399 -0.409958 9 1 0 0.058984 -1.158250 0.615821 10 1 0 -0.577098 1.227056 1.304278 11 6 0 2.687776 -0.620268 -0.207671 12 1 0 2.001599 -1.281487 -0.719239 13 1 0 3.567309 -1.129950 0.161604 14 6 0 2.474186 0.679840 -0.047161 15 1 0 3.163348 1.336797 0.466257 16 1 0 1.595831 1.196390 -0.413625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3937678 1.5831250 1.2271409 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2654556060 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000017 0.000097 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.004648 0.001033 -0.006056 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.708430528223E-01 A.U. after 7 cycles NFock= 6 Conv=0.48D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760057 -0.000274107 -0.000268538 2 6 -0.000445318 -0.000693959 -0.000287774 3 6 0.000329707 0.000876980 0.000718398 4 6 -0.000928902 -0.000032040 -0.000076494 5 1 -0.000757628 0.000203660 0.000278518 6 1 -0.000089842 0.000059184 0.000154598 7 1 0.000236469 -0.000051077 -0.000156646 8 1 -0.000033497 -0.000088299 -0.000110714 9 1 0.000995035 0.000132711 0.000258295 10 1 -0.000074022 -0.000013104 -0.000426349 11 6 0.000021326 0.000065146 0.000365933 12 1 -0.000240441 0.000087173 -0.000479152 13 1 0.000139581 0.000015350 -0.000052956 14 6 0.000294017 0.000329874 0.000252431 15 1 0.000100339 0.000043431 -0.000013807 16 1 -0.000306880 -0.000660923 -0.000155744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995035 RMS 0.000385367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095983 RMS 0.000256198 Search for a local minimum. Step number 32 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 29 28 31 30 32 ITU= 0 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00058 0.00104 0.00686 0.00922 Eigenvalues --- 0.01412 0.01733 0.02093 0.02192 0.02419 Eigenvalues --- 0.02515 0.02958 0.03303 0.04085 0.04580 Eigenvalues --- 0.06046 0.09592 0.12463 0.14076 0.14187 Eigenvalues --- 0.15026 0.15762 0.15910 0.16000 0.16099 Eigenvalues --- 0.16315 0.17074 0.20608 0.29373 0.34095 Eigenvalues --- 0.34357 0.34557 0.34844 0.35467 0.35867 Eigenvalues --- 0.35978 0.36425 0.36712 0.40061 0.58638 Eigenvalues --- 0.68753 0.80479 RFO step: Lambda=-1.14550813D-04 EMin= 3.02986362D-04 Quartic linear search produced a step of -0.00341. Maximum step size ( 0.110) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.03264599 RMS(Int)= 0.00059233 Iteration 2 RMS(Cart)= 0.00074490 RMS(Int)= 0.00015691 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51927 0.00067 0.00000 0.00046 0.00040 2.51967 R2 2.04038 -0.00008 0.00000 -0.00025 -0.00025 2.04014 R3 2.04318 0.00088 0.00000 0.00383 0.00410 2.04728 R4 5.89638 0.00014 0.00000 0.06041 0.06010 5.95648 R5 2.52209 -0.00110 -0.00001 -0.00162 -0.00167 2.52042 R6 2.04083 0.00002 0.00000 0.00003 0.00003 2.04086 R7 2.04479 -0.00029 0.00000 -0.00039 -0.00033 2.04446 R8 5.29933 0.00015 0.00000 -0.02603 -0.02596 5.27336 R9 2.77799 0.00001 0.00000 0.00143 0.00132 2.77931 R10 2.06743 -0.00002 0.00000 -0.00005 -0.00005 2.06738 R11 2.06680 0.00008 0.00000 -0.00024 -0.00024 2.06656 R12 4.46044 -0.00015 0.00000 -0.00196 -0.00161 4.45884 R13 5.23483 -0.00010 0.00000 0.06648 0.06636 5.30119 R14 2.04383 0.00026 0.00000 0.00040 0.00045 2.04428 R15 2.04381 0.00009 0.00000 -0.00076 -0.00076 2.04305 R16 2.50819 -0.00011 0.00000 -0.00046 -0.00037 2.50782 R17 2.04417 0.00009 0.00000 -0.00072 -0.00072 2.04345 R18 2.04635 0.00011 0.00000 -0.00030 -0.00026 2.04609 A1 2.16055 -0.00069 0.00000 -0.00207 -0.00215 2.15840 A2 2.14887 0.00051 0.00000 0.00189 0.00188 2.15075 A3 2.09952 -0.00005 0.00000 -0.00016 -0.00047 2.09905 A4 1.97370 0.00017 0.00000 0.00020 0.00028 1.97398 A5 1.79630 0.00063 0.00000 0.02459 0.02450 1.82080 A6 2.14941 0.00000 0.00000 0.00057 0.00042 2.14983 A7 2.15608 -0.00011 0.00000 -0.00093 -0.00082 2.15526 A8 1.80304 0.00014 0.00000 -0.03607 -0.03614 1.76690 A9 1.97765 0.00011 0.00000 0.00034 0.00037 1.97802 A10 1.55207 -0.00001 0.00000 -0.00374 -0.00371 1.54835 A11 2.17232 -0.00018 0.00000 -0.00139 -0.00166 2.17066 A12 2.11543 0.00008 0.00000 0.00251 0.00264 2.11807 A13 1.99535 0.00010 0.00000 -0.00112 -0.00098 1.99436 A14 2.16803 -0.00011 0.00000 -0.00203 -0.00242 2.16560 A15 2.11854 0.00001 0.00000 0.00282 0.00302 2.12156 A16 1.99652 0.00010 0.00000 -0.00078 -0.00058 1.99594 A17 1.97070 0.00012 0.00000 0.00149 0.00138 1.97208 A18 2.15790 -0.00014 0.00000 -0.00253 -0.00232 2.15558 A19 2.15458 0.00002 0.00000 0.00104 0.00094 2.15552 A20 2.07275 -0.00010 0.00000 -0.02260 -0.02249 2.05026 A21 1.79538 -0.00025 0.00000 -0.00992 -0.00957 1.78581 A22 2.15288 0.00006 0.00000 0.00155 0.00145 2.15433 A23 2.16139 -0.00017 0.00000 -0.00329 -0.00309 2.15830 A24 1.96891 0.00011 0.00000 0.00174 0.00164 1.97056 A25 2.39029 0.00033 0.00000 0.01508 0.01481 2.40510 A26 2.01714 0.00034 0.00000 0.01403 0.01415 2.03128 D1 -3.11415 -0.00026 0.00000 -0.00611 -0.00606 -3.12020 D2 0.01098 -0.00026 0.00000 -0.00461 -0.00459 0.00639 D3 0.01414 0.00009 0.00000 -0.00428 -0.00448 0.00966 D4 3.13927 0.00009 0.00000 -0.00279 -0.00302 3.13625 D5 -0.76439 -0.00015 0.00000 0.03751 0.03755 -0.72684 D6 2.36074 -0.00015 0.00000 0.03901 0.03901 2.39975 D7 1.61751 0.00036 0.00000 -0.01197 -0.01220 1.60531 D8 -2.17611 -0.00002 0.00000 0.01554 0.01569 -2.16042 D9 -3.13617 0.00010 0.00000 0.00801 0.00797 -3.12821 D10 -0.00964 0.00015 0.00000 0.00787 0.00786 -0.00178 D11 -0.00644 0.00006 0.00000 0.00620 0.00608 -0.00036 D12 3.12010 0.00011 0.00000 0.00605 0.00597 3.12607 D13 1.44433 0.00002 0.00000 0.03736 0.03712 1.48145 D14 -1.71232 0.00007 0.00000 0.03721 0.03702 -1.67530 D15 -1.77752 -0.00026 0.00000 -0.02888 -0.02857 -1.80609 D16 2.34335 -0.00027 0.00000 -0.02353 -0.02373 2.31963 D17 -0.67733 -0.00004 0.00000 -0.07613 -0.07625 -0.75358 D18 2.47970 -0.00004 0.00000 -0.07756 -0.07765 2.40204 D19 2.47840 -0.00009 0.00000 -0.07602 -0.07619 2.40222 D20 -0.64776 -0.00009 0.00000 -0.07745 -0.07758 -0.72534 D21 2.11748 0.00014 0.00000 0.01207 0.01213 2.12961 D22 2.05006 -0.00006 0.00000 0.01310 0.01301 2.06307 D23 -1.02261 0.00008 0.00000 0.01064 0.01063 -1.01198 D24 -1.09003 -0.00012 0.00000 0.01167 0.01151 -1.07852 D25 3.14050 0.00007 0.00000 0.00175 0.00182 -3.14086 D26 -0.00097 -0.00004 0.00000 0.00032 0.00039 -0.00059 D27 0.00057 0.00000 0.00000 0.00017 0.00016 0.00073 D28 -3.14091 -0.00011 0.00000 -0.00125 -0.00127 3.14101 D29 1.38795 0.00016 0.00000 0.05070 0.05093 1.43887 D30 1.53300 0.00000 0.00000 0.04358 0.04344 1.57645 D31 -1.75354 0.00006 0.00000 0.04941 0.04963 -1.70391 D32 -1.60848 -0.00010 0.00000 0.04229 0.04215 -1.56634 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.124817 0.001800 NO RMS Displacement 0.032827 0.001200 NO Predicted change in Energy=-5.012816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923327 -1.520223 0.399798 2 6 0 -0.995646 1.556255 0.519267 3 6 0 -1.714888 0.736311 -0.248374 4 6 0 -1.900661 -0.698555 0.015726 5 1 0 -1.063148 -2.576539 0.573493 6 1 0 -0.881847 2.610333 0.313552 7 1 0 -2.234989 1.100575 -1.139251 8 1 0 -2.921434 -1.057768 -0.142080 9 1 0 0.097596 -1.194698 0.559318 10 1 0 -0.479298 1.236198 1.414485 11 6 0 2.660928 -0.680453 -0.436512 12 1 0 1.932356 -1.318062 -0.919110 13 1 0 3.561150 -1.207541 -0.152565 14 6 0 2.469616 0.614109 -0.215946 15 1 0 3.198990 1.250547 0.265999 16 1 0 1.569404 1.144635 -0.499663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079646 0.000000 3 C 2.477629 1.333751 0.000000 4 C 1.333354 2.481285 1.470748 0.000000 5 H 1.079594 4.133701 3.474939 2.130576 0.000000 6 H 4.131665 1.079976 2.126423 3.474971 5.196545 7 H 3.310243 2.119976 1.094008 2.163935 4.222306 8 H 2.121303 3.313481 2.164664 1.093578 2.504382 9 H 1.083373 2.960494 2.768802 2.129480 1.804720 10 H 2.970625 1.081881 2.131120 2.778502 3.947798 11 C 3.775117 4.391686 4.603301 4.583987 4.299302 12 H 3.152033 4.347853 4.239426 3.993712 3.575566 13 H 4.529173 5.371622 5.623551 5.488058 4.877033 14 C 4.055438 3.665545 4.186414 4.569035 4.825336 15 H 4.968759 4.213380 4.967416 5.465170 5.736459 16 H 3.758219 2.790543 3.319104 3.962869 4.682855 6 7 8 9 10 6 H 0.000000 7 H 2.494193 0.000000 8 H 4.221668 2.474672 0.000000 9 H 3.936746 3.687054 3.102459 0.000000 10 H 1.806196 3.102001 3.694483 2.640714 0.000000 11 C 4.893170 5.256986 5.602840 2.797640 4.118344 12 H 4.987132 4.823384 4.922480 2.359515 4.217344 13 H 5.876534 6.316342 6.484323 3.535979 4.975211 14 C 3.936696 4.818967 5.644824 3.082092 3.426571 15 H 4.301687 5.614744 6.553963 3.960291 3.853443 16 H 2.969549 3.858033 5.014586 2.959753 2.805267 11 12 13 14 15 11 C 0.000000 12 H 1.081787 0.000000 13 H 1.081133 1.803545 0.000000 14 C 1.327079 2.125176 2.124588 0.000000 15 H 2.124098 3.099451 2.519634 1.081347 0.000000 16 H 2.127524 2.524391 3.101655 1.082744 1.803609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918214 -1.539468 0.344408 2 6 0 -1.084880 1.535345 0.388825 3 6 0 -1.714439 0.679571 -0.417523 4 6 0 -1.882154 -0.754572 -0.137870 5 1 0 -1.042993 -2.595754 0.529375 6 1 0 -0.983277 2.587995 0.169842 7 1 0 -2.167875 1.010636 -1.356482 8 1 0 -2.875844 -1.146583 -0.372009 9 1 0 0.076409 -1.181086 0.581018 10 1 0 -0.636760 1.248435 1.330812 11 6 0 2.699058 -0.611970 -0.209307 12 1 0 2.031305 -1.280119 -0.736513 13 1 0 3.586475 -1.106722 0.160234 14 6 0 2.454402 0.680574 -0.034341 15 1 0 3.123042 1.347562 0.492307 16 1 0 1.566882 1.178766 -0.403729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3707196 1.5885682 1.2302615 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2725249673 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000820 0.001575 -0.001336 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.707964114437E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853562 0.000286670 -0.000264561 2 6 -0.000172582 -0.000277268 0.000086535 3 6 -0.000104507 0.000223292 0.000091474 4 6 0.000035395 -0.000107240 0.000210798 5 1 -0.000549793 0.000103422 0.000180858 6 1 0.000060452 0.000046205 0.000077953 7 1 0.000094242 0.000005733 -0.000062540 8 1 0.000015913 -0.000114321 -0.000063986 9 1 -0.000219198 -0.000013386 0.000110427 10 1 -0.000025792 -0.000024083 -0.000288223 11 6 -0.000071307 -0.000188071 0.000145447 12 1 -0.000096593 -0.000031868 -0.000377517 13 1 0.000232921 -0.000093060 0.000018467 14 6 0.000187041 0.000445838 0.000099389 15 1 0.000158538 0.000101578 0.000097333 16 1 -0.000398295 -0.000363440 -0.000061853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853562 RMS 0.000228883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496279 RMS 0.000144916 Search for a local minimum. Step number 33 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 28 31 30 32 33 DE= -4.66D-05 DEPred=-5.01D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.8567D-01 6.8677D-01 Trust test= 9.30D-01 RLast= 2.29D-01 DXMaxT set to 1.86D-01 ITU= 1 0 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00053 0.00100 0.00676 0.00966 Eigenvalues --- 0.01422 0.01729 0.02138 0.02194 0.02432 Eigenvalues --- 0.02545 0.02931 0.03220 0.04119 0.04712 Eigenvalues --- 0.06227 0.09557 0.12469 0.13460 0.14339 Eigenvalues --- 0.15071 0.15664 0.15890 0.16004 0.16087 Eigenvalues --- 0.16345 0.17008 0.20469 0.30483 0.34132 Eigenvalues --- 0.34423 0.34684 0.35159 0.35673 0.35868 Eigenvalues --- 0.35966 0.36575 0.36934 0.40782 0.59830 Eigenvalues --- 0.67386 0.72532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-4.73891472D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63331 -0.63331 Iteration 1 RMS(Cart)= 0.03551712 RMS(Int)= 0.00068880 Iteration 2 RMS(Cart)= 0.00086629 RMS(Int)= 0.00026390 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00026390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51967 -0.00015 0.00026 -0.00067 -0.00044 2.51923 R2 2.04014 0.00000 -0.00016 0.00008 -0.00007 2.04006 R3 2.04728 -0.00013 0.00260 -0.00215 0.00086 2.04814 R4 5.95648 -0.00004 0.03806 0.01699 0.05458 6.01106 R5 2.52042 -0.00034 -0.00106 0.00025 -0.00083 2.51959 R6 2.04086 0.00004 0.00002 0.00018 0.00020 2.04105 R7 2.04446 -0.00019 -0.00021 0.00003 -0.00003 2.04442 R8 5.27336 0.00006 -0.01644 -0.00480 -0.02114 5.25222 R9 2.77931 -0.00013 0.00083 0.00109 0.00182 2.78113 R10 2.06738 0.00001 -0.00003 -0.00005 -0.00008 2.06730 R11 2.06656 0.00003 -0.00015 -0.00021 -0.00036 2.06621 R12 4.45884 0.00013 -0.00102 0.08236 0.08192 4.54076 R13 5.30119 -0.00011 0.04202 0.06523 0.10701 5.40820 R14 2.04428 0.00019 0.00028 -0.00031 0.00002 2.04430 R15 2.04305 0.00024 -0.00048 0.00005 -0.00043 2.04261 R16 2.50782 0.00029 -0.00024 -0.00014 -0.00034 2.50748 R17 2.04345 0.00021 -0.00046 -0.00009 -0.00055 2.04290 R18 2.04609 0.00021 -0.00016 0.00020 0.00004 2.04613 A1 2.15840 -0.00050 -0.00136 0.00012 -0.00121 2.15719 A2 2.15075 0.00027 0.00119 -0.00104 0.00017 2.15092 A3 2.09905 0.00006 -0.00030 -0.02696 -0.02768 2.07137 A4 1.97398 0.00023 0.00018 0.00100 0.00109 1.97508 A5 1.82080 0.00038 0.01552 0.00647 0.02204 1.84285 A6 2.14983 0.00005 0.00027 -0.00028 -0.00041 2.14942 A7 2.15526 -0.00009 -0.00052 0.00049 0.00030 2.15556 A8 1.76690 0.00006 -0.02289 -0.03218 -0.05535 1.71155 A9 1.97802 0.00005 0.00024 -0.00018 0.00012 1.97814 A10 1.54835 -0.00003 -0.00235 -0.00125 -0.00361 1.54474 A11 2.17066 -0.00031 -0.00105 0.00081 -0.00059 2.17008 A12 2.11807 0.00013 0.00167 0.00009 0.00193 2.12000 A13 1.99436 0.00019 -0.00062 -0.00087 -0.00132 1.99305 A14 2.16560 0.00010 -0.00154 0.00260 0.00050 2.16610 A15 2.12156 -0.00015 0.00191 -0.00146 0.00073 2.12228 A16 1.99594 0.00005 -0.00036 -0.00112 -0.00120 1.99474 A17 1.97208 0.00006 0.00088 0.00148 0.00237 1.97445 A18 2.15558 -0.00008 -0.00147 -0.00257 -0.00406 2.15152 A19 2.15552 0.00002 0.00060 0.00108 0.00169 2.15722 A20 2.05026 -0.00012 -0.01425 -0.01129 -0.02541 2.02485 A21 1.78581 -0.00011 -0.00606 -0.01989 -0.02565 1.76016 A22 2.15433 0.00004 0.00092 0.00107 0.00202 2.15636 A23 2.15830 -0.00013 -0.00196 -0.00276 -0.00479 2.15351 A24 1.97056 0.00009 0.00104 0.00169 0.00276 1.97332 A25 2.40510 0.00013 0.00938 -0.01081 -0.00224 2.40286 A26 2.03128 0.00014 0.00896 -0.01082 -0.00159 2.02969 D1 -3.12020 -0.00016 -0.00384 -0.00449 -0.00831 -3.12852 D2 0.00639 -0.00017 -0.00291 -0.00290 -0.00585 0.00054 D3 0.00966 0.00004 -0.00284 0.00480 0.00164 0.01130 D4 3.13625 0.00002 -0.00191 0.00639 0.00410 3.14035 D5 -0.72684 -0.00009 0.02378 -0.03482 -0.01089 -0.73773 D6 2.39975 -0.00010 0.02471 -0.03323 -0.00843 2.39132 D7 1.60531 0.00027 -0.00773 0.01861 0.01065 1.61596 D8 -2.16042 0.00002 0.00993 -0.00605 0.00379 -2.15664 D9 -3.12821 -0.00002 0.00505 -0.00009 0.00489 -3.12332 D10 -0.00178 0.00001 0.00498 0.00253 0.00752 0.00574 D11 -0.00036 0.00002 0.00385 0.00202 0.00564 0.00528 D12 3.12607 0.00005 0.00378 0.00464 0.00827 3.13434 D13 1.48145 -0.00004 0.02351 0.02333 0.04645 1.52790 D14 -1.67530 0.00000 0.02344 0.02595 0.04908 -1.62622 D15 -1.80609 -0.00016 -0.01809 -0.03423 -0.05146 -1.85756 D16 2.31963 -0.00021 -0.01503 -0.03028 -0.04576 2.27387 D17 -0.75358 -0.00005 -0.04829 0.00460 -0.04389 -0.79747 D18 2.40204 -0.00004 -0.04918 0.00311 -0.04621 2.35584 D19 2.40222 -0.00008 -0.04825 0.00213 -0.04638 2.35584 D20 -0.72534 -0.00007 -0.04913 0.00065 -0.04870 -0.77404 D21 2.12961 0.00007 0.00768 -0.00671 0.00095 2.13056 D22 2.06307 0.00004 0.00824 -0.01487 -0.00653 2.05655 D23 -1.01198 0.00006 0.00673 -0.00604 0.00061 -1.01137 D24 -1.07852 0.00003 0.00729 -0.01420 -0.00686 -1.08538 D25 -3.14086 0.00001 0.00115 -0.00174 -0.00053 -3.14139 D26 -0.00059 0.00002 0.00025 -0.00144 -0.00106 -0.00165 D27 0.00073 0.00000 0.00010 -0.00100 -0.00090 -0.00017 D28 3.14101 0.00001 -0.00080 -0.00070 -0.00144 3.13957 D29 1.43887 0.00005 0.03225 0.02872 0.06132 1.50020 D30 1.57645 -0.00006 0.02751 0.01638 0.04346 1.61991 D31 -1.70391 0.00006 0.03143 0.02899 0.06084 -1.64307 D32 -1.56634 -0.00005 0.02669 0.01664 0.04298 -1.52336 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.169392 0.001800 NO RMS Displacement 0.035780 0.001200 NO Predicted change in Energy=-2.082278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923051 -1.526307 0.415549 2 6 0 -0.999384 1.562426 0.539854 3 6 0 -1.678505 0.736625 -0.256744 4 6 0 -1.884933 -0.695149 0.014090 5 1 0 -1.081189 -2.578044 0.600694 6 1 0 -0.873426 2.614501 0.330462 7 1 0 -2.145351 1.089959 -1.180851 8 1 0 -2.908580 -1.041399 -0.152516 9 1 0 0.099895 -1.212218 0.587624 10 1 0 -0.530571 1.250113 1.463489 11 6 0 2.658397 -0.678827 -0.457466 12 1 0 1.941458 -1.320420 -0.952082 13 1 0 3.564688 -1.194790 -0.173261 14 6 0 2.443561 0.609856 -0.225496 15 1 0 3.156787 1.255083 0.268138 16 1 0 1.535005 1.123715 -0.513345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092176 0.000000 3 C 2.478618 1.333312 0.000000 4 C 1.333120 2.481385 1.471713 0.000000 5 H 1.079554 4.141725 3.475487 2.129648 0.000000 6 H 4.141979 1.080079 2.125884 3.475201 5.203721 7 H 3.299599 2.120681 1.093967 2.163865 4.214331 8 H 2.121358 3.302168 2.164559 1.093389 2.503590 9 H 1.083827 2.984853 2.770135 2.129752 1.805716 10 H 2.993447 1.081863 2.130874 2.778327 3.962622 11 C 3.782479 4.404228 4.566455 4.567765 4.325648 12 H 3.180915 4.380095 4.221263 3.995714 3.623414 13 H 4.538327 5.379734 5.588238 5.475684 4.908826 14 C 4.038342 3.653358 4.124133 4.527284 4.823811 15 H 4.939934 4.176369 4.891252 5.411737 5.723976 16 H 3.731957 2.779358 3.246896 3.909276 4.667823 6 7 8 9 10 6 H 0.000000 7 H 2.495213 0.000000 8 H 4.211974 2.486499 0.000000 9 H 3.956926 3.669966 3.102888 0.000000 10 H 1.806337 3.102530 3.676606 2.688438 0.000000 11 C 4.892914 5.169901 5.587100 2.814720 4.192897 12 H 5.005207 4.750186 4.923417 2.402864 4.307383 13 H 5.870375 6.232164 6.475119 3.547399 5.042584 14 C 3.915367 4.711827 5.601552 3.077968 3.479663 15 H 4.253766 5.499046 6.499190 3.941350 3.876274 16 H 2.955503 3.740551 4.956145 2.954362 2.861897 11 12 13 14 15 11 C 0.000000 12 H 1.081798 0.000000 13 H 1.080905 1.804777 0.000000 14 C 1.326901 2.122733 2.125183 0.000000 15 H 2.124829 3.098254 2.522518 1.081057 0.000000 16 H 2.124685 2.516245 3.100119 1.082766 1.805035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920243 -1.546950 0.356597 2 6 0 -1.099138 1.539757 0.398854 3 6 0 -1.678254 0.675987 -0.435561 4 6 0 -1.865885 -0.755499 -0.149937 5 1 0 -1.063288 -2.598978 0.552080 6 1 0 -0.985930 2.590582 0.176319 7 1 0 -2.069453 0.994500 -1.406270 8 1 0 -2.859430 -1.137533 -0.399769 9 1 0 0.073063 -1.196959 0.612586 10 1 0 -0.707153 1.262287 1.368279 11 6 0 2.699009 -0.605122 -0.210084 12 1 0 2.049338 -1.279564 -0.751697 13 1 0 3.590623 -1.085880 0.167078 14 6 0 2.425851 0.680759 -0.029636 15 1 0 3.071808 1.358693 0.510576 16 1 0 1.532377 1.159264 -0.410581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3299144 1.6054962 1.2419534 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3572518898 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000537 0.002264 -0.001054 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.707689415467E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000876953 0.000608893 0.000407420 2 6 -0.000052556 -0.000118604 0.000152110 3 6 -0.000035809 -0.000584158 -0.000241268 4 6 0.000150153 0.000388402 0.000225304 5 1 -0.000359357 -0.000002727 -0.000112181 6 1 0.000156868 0.000017846 0.000081195 7 1 -0.000091581 0.000102367 0.000071083 8 1 -0.000071086 -0.000129878 -0.000162597 9 1 -0.000411856 -0.000117571 -0.000141361 10 1 -0.000135735 -0.000020016 -0.000239526 11 6 -0.000101024 -0.000403812 0.000062706 12 1 0.000040868 -0.000322805 -0.000377400 13 1 0.000220435 -0.000123666 0.000050521 14 6 0.000069833 0.000571308 -0.000001249 15 1 0.000159126 0.000126609 0.000109821 16 1 -0.000415231 0.000007812 0.000115424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876953 RMS 0.000272268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704820 RMS 0.000178808 Search for a local minimum. Step number 34 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 28 31 30 32 33 34 DE= -2.75D-05 DEPred=-2.08D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 3.1226D-01 7.1694D-01 Trust test= 1.32D+00 RLast= 2.39D-01 DXMaxT set to 3.12D-01 ITU= 1 1 0 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00051 0.00101 0.00644 0.01029 Eigenvalues --- 0.01435 0.01725 0.02137 0.02198 0.02426 Eigenvalues --- 0.02639 0.02945 0.03280 0.04234 0.04516 Eigenvalues --- 0.06733 0.09625 0.12305 0.12630 0.14354 Eigenvalues --- 0.15122 0.15631 0.15901 0.16005 0.16081 Eigenvalues --- 0.16360 0.16973 0.20732 0.31093 0.34103 Eigenvalues --- 0.34354 0.34631 0.35066 0.35643 0.35870 Eigenvalues --- 0.35983 0.36344 0.36996 0.41666 0.59900 Eigenvalues --- 0.66811 0.76092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-4.70459911D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31680 -0.21101 -0.10579 Iteration 1 RMS(Cart)= 0.02070860 RMS(Int)= 0.00026617 Iteration 2 RMS(Cart)= 0.00029724 RMS(Int)= 0.00015362 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51923 -0.00008 -0.00010 -0.00026 -0.00037 2.51886 R2 2.04006 0.00004 -0.00005 0.00022 0.00017 2.04023 R3 2.04814 -0.00041 0.00071 -0.00178 -0.00092 2.04721 R4 6.01106 -0.00001 0.02365 0.02020 0.04369 6.05475 R5 2.51959 -0.00006 -0.00044 -0.00039 -0.00084 2.51876 R6 2.04105 0.00002 0.00007 0.00007 0.00014 2.04119 R7 2.04442 -0.00022 -0.00005 -0.00048 -0.00042 2.04401 R8 5.25222 -0.00003 -0.00944 -0.00061 -0.00995 5.24228 R9 2.78113 -0.00058 0.00072 -0.00073 -0.00007 2.78107 R10 2.06730 0.00001 -0.00003 -0.00003 -0.00006 2.06724 R11 2.06621 0.00013 -0.00014 0.00027 0.00013 2.06633 R12 4.54076 0.00010 0.02578 0.02757 0.05358 4.59434 R13 5.40820 -0.00009 0.04092 0.02438 0.06511 5.47331 R14 2.04430 0.00021 0.00005 0.00024 0.00031 2.04462 R15 2.04261 0.00026 -0.00022 0.00031 0.00009 2.04271 R16 2.50748 0.00070 -0.00015 0.00080 0.00067 2.50815 R17 2.04290 0.00023 -0.00025 0.00021 -0.00004 2.04287 R18 2.04613 0.00027 -0.00001 0.00057 0.00056 2.04669 A1 2.15719 -0.00043 -0.00061 -0.00298 -0.00351 2.15368 A2 2.15092 0.00026 0.00025 0.00110 0.00133 2.15225 A3 2.07137 0.00016 -0.00882 -0.00355 -0.01259 2.05878 A4 1.97508 0.00017 0.00038 0.00188 0.00218 1.97726 A5 1.84285 0.00013 0.00958 0.00251 0.01218 1.85502 A6 2.14942 0.00014 -0.00008 0.00087 0.00051 2.14993 A7 2.15556 -0.00014 0.00001 -0.00060 -0.00038 2.15518 A8 1.71155 0.00008 -0.02136 -0.00993 -0.03149 1.68007 A9 1.97814 0.00000 0.00008 -0.00026 -0.00012 1.97802 A10 1.54474 -0.00009 -0.00154 -0.00227 -0.00378 1.54096 A11 2.17008 -0.00039 -0.00036 -0.00244 -0.00296 2.16711 A12 2.12000 0.00012 0.00089 0.00125 0.00222 2.12222 A13 1.99305 0.00028 -0.00052 0.00118 0.00075 1.99379 A14 2.16610 0.00012 -0.00010 -0.00042 -0.00083 2.16527 A15 2.12228 -0.00012 0.00055 -0.00004 0.00067 2.12295 A16 1.99474 0.00000 -0.00044 0.00044 0.00016 1.99490 A17 1.97445 0.00000 0.00090 0.00016 0.00107 1.97552 A18 2.15152 -0.00002 -0.00153 -0.00006 -0.00162 2.14990 A19 2.15722 0.00002 0.00064 -0.00010 0.00055 2.15776 A20 2.02485 -0.00030 -0.01043 -0.00605 -0.01636 2.00849 A21 1.76016 -0.00021 -0.00914 -0.00528 -0.01433 1.74583 A22 2.15636 0.00001 0.00079 -0.00023 0.00059 2.15695 A23 2.15351 -0.00004 -0.00184 -0.00010 -0.00199 2.15153 A24 1.97332 0.00003 0.00105 0.00032 0.00139 1.97471 A25 2.40286 0.00003 0.00086 -0.00015 0.00018 2.40304 A26 2.02969 0.00005 0.00099 0.00015 0.00136 2.03105 D1 -3.12852 0.00005 -0.00327 0.00036 -0.00291 -3.13143 D2 0.00054 -0.00001 -0.00234 -0.00122 -0.00359 -0.00306 D3 0.01130 -0.00011 0.00005 -0.00085 -0.00093 0.01037 D4 3.14035 -0.00017 0.00098 -0.00243 -0.00161 3.13874 D5 -0.73773 -0.00010 0.00052 -0.00484 -0.00427 -0.74200 D6 2.39132 -0.00016 0.00146 -0.00642 -0.00496 2.38637 D7 1.61596 0.00025 0.00208 0.00025 0.00228 1.61824 D8 -2.15664 -0.00010 0.00286 -0.00578 -0.00305 -2.15969 D9 -3.12332 -0.00001 0.00239 -0.00083 0.00151 -3.12181 D10 0.00574 -0.00009 0.00321 -0.00136 0.00185 0.00759 D11 0.00528 -0.00002 0.00243 -0.00040 0.00186 0.00713 D12 3.13434 -0.00010 0.00325 -0.00093 0.00220 3.13654 D13 1.52790 0.00002 0.01864 0.00834 0.02679 1.55469 D14 -1.62622 -0.00006 0.01947 0.00781 0.02713 -1.59909 D15 -1.85756 -0.00004 -0.01933 -0.01328 -0.03207 -1.88963 D16 2.27387 -0.00017 -0.01701 -0.01320 -0.03054 2.24333 D17 -0.79747 -0.00011 -0.02197 -0.00549 -0.02758 -0.82505 D18 2.35584 -0.00006 -0.02285 -0.00401 -0.02694 2.32890 D19 2.35584 -0.00004 -0.02275 -0.00499 -0.02791 2.32793 D20 -0.77404 0.00002 -0.02363 -0.00351 -0.02727 -0.80131 D21 2.13056 0.00006 0.00158 0.00481 0.00638 2.13694 D22 2.05655 0.00010 -0.00069 0.00323 0.00258 2.05913 D23 -1.01137 0.00011 0.00132 0.00466 0.00595 -1.00543 D24 -1.08538 0.00014 -0.00096 0.00308 0.00215 -1.08324 D25 -3.14139 -0.00004 0.00003 -0.00017 -0.00013 -3.14152 D26 -0.00165 0.00005 -0.00030 -0.00096 -0.00120 -0.00285 D27 -0.00017 0.00001 -0.00027 -0.00034 -0.00062 -0.00079 D28 3.13957 0.00010 -0.00059 -0.00113 -0.00168 3.13789 D29 1.50020 -0.00005 0.02481 0.01285 0.03785 1.53805 D30 1.61991 -0.00013 0.01836 0.00753 0.02563 1.64554 D31 -1.64307 0.00003 0.02452 0.01214 0.03689 -1.60619 D32 -1.52336 -0.00005 0.01807 0.00681 0.02466 -1.49870 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.095617 0.001800 NO RMS Displacement 0.020803 0.001200 NO Predicted change in Energy=-9.285577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923994 -1.527380 0.425070 2 6 0 -1.003176 1.564939 0.551144 3 6 0 -1.659158 0.737048 -0.261766 4 6 0 -1.877982 -0.691749 0.014804 5 1 0 -1.094553 -2.576198 0.616174 6 1 0 -0.867048 2.615586 0.340578 7 1 0 -2.094753 1.084035 -1.203333 8 1 0 -2.903276 -1.031243 -0.155974 9 1 0 0.100307 -1.221148 0.600156 10 1 0 -0.564742 1.255956 1.490429 11 6 0 2.661183 -0.678392 -0.469872 12 1 0 1.952783 -1.324703 -0.970968 13 1 0 3.573006 -1.185036 -0.186406 14 6 0 2.429280 0.606383 -0.230742 15 1 0 3.132231 1.257973 0.269191 16 1 0 1.514693 1.109053 -0.520348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.095900 0.000000 3 C 2.477871 1.332869 0.000000 4 C 1.332926 2.479030 1.471679 0.000000 5 H 1.079644 4.142655 3.473782 2.127570 0.000000 6 H 4.144219 1.080152 2.125832 3.473699 5.204069 7 H 3.292698 2.121556 1.093934 2.164315 4.208125 8 H 2.121632 3.294019 2.164689 1.093457 2.500915 9 H 1.083339 2.997058 2.770047 2.129913 1.806684 10 H 3.001834 1.081643 2.130071 2.774099 3.966160 11 C 3.791463 4.416167 4.551058 4.564987 4.345885 12 H 3.204035 4.405059 4.218993 4.005888 3.656708 13 H 4.551275 5.389599 5.574552 5.476960 4.936149 14 C 4.028334 3.648552 4.090643 4.505325 4.823223 15 H 4.922951 4.156358 4.848782 5.382227 5.717252 16 H 3.713729 2.774093 3.206023 3.878082 4.656277 6 7 8 9 10 6 H 0.000000 7 H 2.497313 0.000000 8 H 4.206204 2.495010 0.000000 9 H 3.965311 3.658515 3.103112 0.000000 10 H 1.806140 3.102716 3.662057 2.714944 0.000000 11 C 4.894439 5.124748 5.584464 2.828008 4.241588 12 H 5.019709 4.715777 4.932711 2.431218 4.365342 13 H 5.868264 6.189209 6.478179 3.560845 5.088337 14 C 3.902446 4.651984 5.578849 3.074797 3.514049 15 H 4.224032 5.433226 6.469051 3.930413 3.893461 16 H 2.946783 3.673580 4.922609 2.947177 2.896352 11 12 13 14 15 11 C 0.000000 12 H 1.081964 0.000000 13 H 1.080954 1.805593 0.000000 14 C 1.327256 2.122281 2.125854 0.000000 15 H 2.125467 3.098276 2.523915 1.081038 0.000000 16 H 2.124134 2.513593 3.100163 1.083060 1.806095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921628 -1.549663 0.363249 2 6 0 -1.109948 1.540241 0.403640 3 6 0 -1.659047 0.672994 -0.446602 4 6 0 -1.858060 -0.755954 -0.156187 5 1 0 -1.076459 -2.599189 0.563633 6 1 0 -0.987578 2.590003 0.180586 7 1 0 -2.013664 0.984285 -1.433534 8 1 0 -2.851195 -1.133559 -0.414537 9 1 0 0.071158 -1.205233 0.626626 10 1 0 -0.753486 1.266968 1.387616 11 6 0 2.703946 -0.599943 -0.209845 12 1 0 2.067255 -1.280673 -0.759278 13 1 0 3.600131 -1.069145 0.171159 14 6 0 2.409909 0.681212 -0.026018 15 1 0 3.041123 1.367009 0.521609 16 1 0 1.511684 1.146214 -0.413294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3146144 1.6118952 1.2472324 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3961892561 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000331 0.001458 -0.000874 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.707559901107E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496833 0.000327334 0.000533831 2 6 0.000133811 0.000398031 0.000236817 3 6 -0.000179649 -0.000797577 -0.000477080 4 6 0.000032038 0.000408551 -0.000032187 5 1 -0.000078862 -0.000112482 -0.000131361 6 1 0.000168006 -0.000002745 0.000075229 7 1 -0.000121779 0.000126896 0.000144809 8 1 -0.000052142 -0.000089788 -0.000110728 9 1 -0.000261204 -0.000076156 -0.000117136 10 1 -0.000085378 -0.000027253 -0.000107502 11 6 -0.000215615 0.000009805 0.000098454 12 1 0.000168835 -0.000354528 -0.000315665 13 1 0.000121733 -0.000089495 0.000062269 14 6 0.000079998 0.000127650 -0.000221245 15 1 0.000094152 0.000091133 0.000089531 16 1 -0.000300778 0.000060624 0.000271964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797577 RMS 0.000241110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471695 RMS 0.000125108 Search for a local minimum. Step number 35 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 32 33 34 35 DE= -1.30D-05 DEPred=-9.29D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.2516D-01 4.4115D-01 Trust test= 1.39D+00 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00073 0.00102 0.00581 0.01059 Eigenvalues --- 0.01429 0.01724 0.02148 0.02200 0.02429 Eigenvalues --- 0.02681 0.02967 0.03511 0.04351 0.04451 Eigenvalues --- 0.06710 0.09504 0.11606 0.13267 0.14339 Eigenvalues --- 0.15246 0.15613 0.15899 0.16005 0.16086 Eigenvalues --- 0.16534 0.16853 0.20182 0.30536 0.34100 Eigenvalues --- 0.34248 0.34606 0.35074 0.35490 0.35876 Eigenvalues --- 0.35998 0.36335 0.37173 0.40504 0.59905 Eigenvalues --- 0.70383 0.76208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-2.68203753D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51844 -0.08013 -0.73983 0.30153 Iteration 1 RMS(Cart)= 0.03839274 RMS(Int)= 0.00071838 Iteration 2 RMS(Cart)= 0.00084284 RMS(Int)= 0.00041561 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00041561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51886 0.00020 -0.00051 0.00137 0.00098 2.51985 R2 2.04023 0.00010 0.00013 0.00038 0.00051 2.04074 R3 2.04721 -0.00027 -0.00134 0.00017 -0.00040 2.04681 R4 6.05475 0.00000 0.02845 -0.00817 0.01930 6.07405 R5 2.51876 0.00047 -0.00029 0.00032 0.00000 2.51875 R6 2.04119 0.00000 0.00015 0.00002 0.00017 2.04136 R7 2.04401 -0.00009 -0.00013 -0.00025 -0.00026 2.04375 R8 5.24228 -0.00007 -0.00659 -0.02476 -0.03131 5.21097 R9 2.78107 -0.00032 0.00037 -0.00011 0.00024 2.78131 R10 2.06724 -0.00004 -0.00005 -0.00036 -0.00041 2.06682 R11 2.06633 0.00009 -0.00002 0.00022 0.00020 2.06653 R12 4.59434 0.00008 0.06417 0.03786 0.10319 4.69753 R13 5.47331 -0.00005 0.06065 0.02616 0.08656 5.55987 R14 2.04462 0.00013 0.00004 0.00027 0.00038 2.04500 R15 2.04271 0.00016 0.00009 -0.00015 -0.00006 2.04265 R16 2.50815 0.00029 0.00031 -0.00036 -0.00011 2.50804 R17 2.04287 0.00016 -0.00004 -0.00016 -0.00020 2.04267 R18 2.04669 0.00016 0.00038 0.00031 0.00055 2.04724 A1 2.15368 -0.00014 -0.00170 -0.00069 -0.00272 2.15095 A2 2.15225 0.00010 0.00020 0.00062 0.00126 2.15351 A3 2.05878 0.00007 -0.01852 -0.02074 -0.03971 2.01907 A4 1.97726 0.00003 0.00153 0.00007 0.00147 1.97872 A5 1.85502 -0.00004 0.00859 0.00189 0.01008 1.86511 A6 2.14993 0.00017 -0.00004 0.00054 0.00022 2.15015 A7 2.15518 -0.00015 0.00018 -0.00023 0.00015 2.15533 A8 1.68007 -0.00002 -0.02969 -0.02294 -0.05345 1.62662 A9 1.97802 -0.00002 -0.00013 -0.00030 -0.00036 1.97766 A10 1.54096 -0.00003 -0.00242 -0.00059 -0.00264 1.53831 A11 2.16711 -0.00023 -0.00129 0.00087 -0.00074 2.16638 A12 2.12222 0.00001 0.00120 -0.00100 0.00035 2.12257 A13 1.99379 0.00022 0.00011 0.00011 0.00038 1.99418 A14 2.16527 0.00007 0.00052 0.00099 0.00100 2.16627 A15 2.12295 -0.00008 -0.00025 -0.00064 -0.00063 2.12232 A16 1.99490 0.00000 -0.00027 -0.00035 -0.00036 1.99453 A17 1.97552 -0.00006 0.00118 0.00034 0.00176 1.97728 A18 2.14990 0.00009 -0.00192 -0.00028 -0.00267 2.14723 A19 2.15776 -0.00004 0.00074 -0.00007 0.00091 2.15868 A20 2.00849 -0.00026 -0.01284 -0.00859 -0.02173 1.98676 A21 1.74583 -0.00021 -0.01579 -0.01516 -0.03062 1.71521 A22 2.15695 -0.00004 0.00076 0.00008 0.00118 2.15813 A23 2.15153 0.00007 -0.00219 -0.00052 -0.00340 2.14812 A24 1.97471 -0.00004 0.00144 0.00044 0.00222 1.97693 A25 2.40304 0.00005 -0.00535 -0.00858 -0.01496 2.38808 A26 2.03105 0.00006 -0.00426 -0.00883 -0.01297 2.01808 D1 -3.13143 0.00008 -0.00333 0.00007 -0.00338 -3.13480 D2 -0.00306 0.00006 -0.00304 0.00089 -0.00234 -0.00539 D3 0.01037 -0.00012 0.00159 -0.00358 -0.00271 0.00766 D4 3.13874 -0.00014 0.00187 -0.00276 -0.00167 3.13707 D5 -0.74200 -0.00009 -0.01831 -0.02912 -0.04654 -0.78854 D6 2.38637 -0.00011 -0.01803 -0.02830 -0.04550 2.34087 D7 1.61824 0.00010 0.00953 0.01200 0.02106 1.63930 D8 -2.15969 -0.00009 -0.00465 -0.01179 -0.01656 -2.17625 D9 -3.12181 -0.00005 0.00052 0.00000 0.00027 -3.12154 D10 0.00759 -0.00012 0.00189 -0.00173 0.00008 0.00768 D11 0.00713 -0.00002 0.00160 0.00056 0.00188 0.00901 D12 3.13654 -0.00009 0.00297 -0.00117 0.00169 3.13823 D13 1.55469 -0.00003 0.02305 0.01574 0.03847 1.59316 D14 -1.59909 -0.00009 0.02442 0.01401 0.03828 -1.56081 D15 -1.88963 0.00006 -0.03057 -0.02212 -0.05175 -1.94137 D16 2.24333 -0.00010 -0.02874 -0.02177 -0.05086 2.19246 D17 -0.82505 -0.00005 -0.01054 0.00839 -0.00220 -0.82725 D18 2.32890 -0.00003 -0.01080 0.00762 -0.00317 2.32573 D19 2.32793 0.00002 -0.01183 0.01001 -0.00202 2.32591 D20 -0.80131 0.00004 -0.01209 0.00925 -0.00299 -0.80431 D21 2.13694 0.00004 0.00007 -0.00349 -0.00382 2.13312 D22 2.05913 0.00007 -0.00544 -0.01000 -0.01480 2.04433 D23 -1.00543 0.00008 0.00015 -0.00382 -0.00404 -1.00947 D24 -1.08324 0.00010 -0.00537 -0.01034 -0.01502 -1.09825 D25 -3.14152 -0.00001 -0.00085 -0.00031 -0.00119 3.14047 D26 -0.00285 0.00009 -0.00120 0.00060 -0.00043 -0.00327 D27 -0.00079 0.00002 -0.00076 -0.00068 -0.00143 -0.00221 D28 3.13789 0.00012 -0.00112 0.00024 -0.00067 3.13722 D29 1.53805 -0.00005 0.03115 0.01637 0.04742 1.58547 D30 1.64554 -0.00008 0.01924 0.00758 0.02652 1.67206 D31 -1.60619 0.00004 0.03082 0.01720 0.04811 -1.55808 D32 -1.49870 0.00001 0.01891 0.00841 0.02721 -1.47148 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.154092 0.001800 NO RMS Displacement 0.038673 0.001200 NO Predicted change in Energy=-1.032129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919422 -1.528143 0.452377 2 6 0 -0.999424 1.565701 0.573443 3 6 0 -1.620218 0.738358 -0.267184 4 6 0 -1.853207 -0.689859 0.001376 5 1 0 -1.104524 -2.575594 0.638923 6 1 0 -0.852280 2.616105 0.368702 7 1 0 -2.013211 1.085011 -1.227186 8 1 0 -2.871514 -1.027083 -0.211250 9 1 0 0.098178 -1.226495 0.668393 10 1 0 -0.602146 1.256483 1.530629 11 6 0 2.645237 -0.677512 -0.487356 12 1 0 1.945141 -1.330330 -0.992109 13 1 0 3.561482 -1.173827 -0.200018 14 6 0 2.396655 0.604325 -0.249547 15 1 0 3.087914 1.265066 0.254434 16 1 0 1.476141 1.092919 -0.545488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.097245 0.000000 3 C 2.479095 1.332867 0.000000 4 C 1.333445 2.478660 1.471806 0.000000 5 H 1.079915 4.143146 3.474083 2.126732 0.000000 6 H 4.145636 1.080240 2.126032 3.473640 5.204842 7 H 3.293309 2.121578 1.093717 2.164516 4.208100 8 H 2.121820 3.292870 2.164637 1.093562 2.498586 9 H 1.083127 3.001683 2.772875 2.130914 1.807603 10 H 3.002904 1.081503 2.130036 2.773448 3.966401 11 C 3.783315 4.409178 4.499697 4.524932 4.351084 12 H 3.214248 4.416832 4.185304 3.978022 3.675786 13 H 4.541989 5.376348 5.523675 5.440004 4.943722 14 C 4.004559 3.624211 4.019148 4.449630 4.812434 15 H 4.888757 4.110775 4.766132 5.319816 5.698687 16 H 3.688418 2.757526 3.128994 3.816008 4.639036 6 7 8 9 10 6 H 0.000000 7 H 2.497773 0.000000 8 H 4.205528 2.495948 0.000000 9 H 3.969730 3.659815 3.103644 0.000000 10 H 1.805883 3.102588 3.660443 2.720125 0.000000 11 C 4.879895 5.035372 5.534706 2.850377 4.284635 12 H 5.025109 4.643025 4.888952 2.485823 4.420913 13 H 5.845368 6.102018 6.434679 3.570909 5.122240 14 C 3.871056 4.542439 5.515121 3.078557 3.547836 15 H 4.166952 5.314987 6.401999 3.913791 3.904521 16 H 2.928717 3.555327 4.848528 2.958373 2.942158 11 12 13 14 15 11 C 0.000000 12 H 1.082165 0.000000 13 H 1.080924 1.806782 0.000000 14 C 1.327197 2.120885 2.126288 0.000000 15 H 2.125988 3.097722 2.525667 1.080932 0.000000 16 H 2.122403 2.508300 3.099377 1.083353 1.807574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922533 -1.551591 0.384049 2 6 0 -1.116689 1.539371 0.418534 3 6 0 -1.620164 0.672574 -0.459938 4 6 0 -1.832213 -0.756861 -0.180719 5 1 0 -1.091124 -2.600664 0.577019 6 1 0 -0.984063 2.589656 0.203526 7 1 0 -1.923677 0.984251 -1.463408 8 1 0 -2.811588 -1.134468 -0.487500 9 1 0 0.056967 -1.209481 0.695024 10 1 0 -0.809864 1.265187 1.418699 11 6 0 2.689764 -0.595720 -0.208485 12 1 0 2.067177 -1.283690 -0.765409 13 1 0 3.587528 -1.052934 0.183141 14 6 0 2.375863 0.681347 -0.029547 15 1 0 2.989481 1.376905 0.525510 16 1 0 1.474994 1.130511 -0.429970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2805937 1.6399820 1.2671281 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5935096528 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000020 0.002141 -0.000703 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.707443539110E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232381 0.000647824 0.000336193 2 6 0.000179454 0.000474338 0.000139238 3 6 -0.000060041 -0.001008154 -0.000381650 4 6 0.000468560 0.000153657 0.000172286 5 1 0.000127888 -0.000059288 -0.000180056 6 1 0.000125923 -0.000032169 0.000085903 7 1 -0.000187782 0.000150250 0.000081932 8 1 -0.000000762 -0.000065513 -0.000083544 9 1 -0.000264456 -0.000038997 -0.000155098 10 1 -0.000104555 -0.000048976 -0.000038445 11 6 -0.000235822 -0.000112896 0.000030857 12 1 0.000321856 -0.000472289 -0.000256932 13 1 0.000046145 -0.000094598 0.000060309 14 6 -0.000056345 0.000150836 -0.000265310 15 1 0.000051973 0.000096426 0.000035558 16 1 -0.000179655 0.000259549 0.000418758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008154 RMS 0.000267151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510144 RMS 0.000151422 Search for a local minimum. Step number 36 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 33 34 35 36 DE= -1.16D-05 DEPred=-1.03D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 7.4192D-01 6.4059D-01 Trust test= 1.13D+00 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 0 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00074 0.00111 0.00498 0.01105 Eigenvalues --- 0.01452 0.01719 0.02122 0.02195 0.02422 Eigenvalues --- 0.02650 0.02962 0.03421 0.04166 0.04421 Eigenvalues --- 0.06843 0.09211 0.11459 0.13052 0.14399 Eigenvalues --- 0.15266 0.15599 0.15917 0.16007 0.16074 Eigenvalues --- 0.16507 0.17343 0.19856 0.30452 0.34029 Eigenvalues --- 0.34374 0.34597 0.35067 0.35509 0.35881 Eigenvalues --- 0.36005 0.36310 0.38029 0.40093 0.62285 Eigenvalues --- 0.67378 0.74980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.56916083D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31241 0.30646 -1.06000 0.17045 0.27069 Iteration 1 RMS(Cart)= 0.01517604 RMS(Int)= 0.00030853 Iteration 2 RMS(Cart)= 0.00014825 RMS(Int)= 0.00029053 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51985 -0.00044 0.00017 -0.00046 -0.00024 2.51961 R2 2.04074 0.00000 0.00036 0.00014 0.00050 2.04125 R3 2.04681 -0.00029 -0.00218 0.00010 -0.00200 2.04481 R4 6.07405 0.00003 -0.00728 0.00565 -0.00173 6.07232 R5 2.51875 0.00051 0.00030 0.00040 0.00064 2.51940 R6 2.04136 -0.00003 0.00004 -0.00010 -0.00006 2.04130 R7 2.04375 -0.00005 -0.00023 0.00012 -0.00036 2.04338 R8 5.21097 -0.00013 0.00042 -0.01663 -0.01653 5.19444 R9 2.78131 -0.00041 -0.00113 0.00017 -0.00092 2.78039 R10 2.06682 0.00004 -0.00012 -0.00019 -0.00031 2.06652 R11 2.06653 0.00004 0.00036 -0.00023 0.00013 2.06666 R12 4.69753 0.00006 0.02969 0.01421 0.04397 4.74150 R13 5.55987 -0.00003 0.00217 0.01236 0.01492 5.57479 R14 2.04500 0.00005 0.00018 0.00000 0.00022 2.04521 R15 2.04265 0.00010 0.00044 -0.00018 0.00026 2.04291 R16 2.50804 0.00045 0.00063 -0.00008 0.00054 2.50858 R17 2.04267 0.00011 0.00035 -0.00015 0.00020 2.04287 R18 2.04724 0.00006 0.00057 0.00004 0.00056 2.04780 A1 2.15095 0.00000 -0.00191 0.00034 -0.00211 2.14885 A2 2.15351 0.00002 0.00063 -0.00043 0.00051 2.15402 A3 2.01907 0.00018 -0.00786 -0.00411 -0.01188 2.00719 A4 1.97872 -0.00002 0.00125 0.00009 0.00160 1.98032 A5 1.86511 -0.00025 -0.00567 0.00148 -0.00482 1.86029 A6 2.15015 0.00020 0.00045 0.00061 0.00157 2.15172 A7 2.15533 -0.00016 -0.00010 -0.00056 -0.00107 2.15426 A8 1.62662 -0.00006 -0.00198 -0.01189 -0.01390 1.61272 A9 1.97766 -0.00003 -0.00034 -0.00005 -0.00048 1.97718 A10 1.53831 0.00001 -0.00057 -0.00241 -0.00270 1.53561 A11 2.16638 -0.00017 -0.00136 -0.00040 -0.00160 2.16478 A12 2.12257 -0.00001 -0.00008 -0.00001 -0.00017 2.12241 A13 1.99418 0.00018 0.00143 0.00041 0.00176 1.99593 A14 2.16627 0.00009 0.00023 -0.00079 -0.00022 2.16605 A15 2.12232 -0.00008 -0.00092 0.00021 -0.00087 2.12146 A16 1.99453 0.00000 0.00067 0.00059 0.00109 1.99562 A17 1.97728 -0.00011 -0.00021 -0.00092 -0.00116 1.97612 A18 2.14723 0.00013 0.00058 0.00173 0.00237 2.14960 A19 2.15868 -0.00002 -0.00038 -0.00081 -0.00122 2.15746 A20 1.98676 -0.00031 0.00038 -0.00663 -0.00668 1.98008 A21 1.71521 -0.00026 -0.00453 -0.00695 -0.01132 1.70388 A22 2.15813 -0.00002 -0.00055 -0.00077 -0.00130 2.15683 A23 2.14812 0.00011 0.00066 0.00169 0.00232 2.15045 A24 1.97693 -0.00009 -0.00011 -0.00093 -0.00102 1.97591 A25 2.38808 -0.00002 -0.00758 0.00138 -0.00536 2.38272 A26 2.01808 -0.00001 -0.00634 0.00151 -0.00528 2.01279 D1 -3.13480 0.00010 0.00245 -0.00226 0.00013 -3.13467 D2 -0.00539 0.00008 0.00087 -0.00103 -0.00018 -0.00557 D3 0.00766 -0.00012 -0.00093 -0.00055 -0.00153 0.00612 D4 3.13707 -0.00014 -0.00251 0.00068 -0.00185 3.13522 D5 -0.78854 -0.00011 -0.02254 -0.00490 -0.02709 -0.81563 D6 2.34087 -0.00012 -0.02412 -0.00367 -0.02740 2.31347 D7 1.63930 0.00002 0.00660 -0.00276 0.00363 1.64293 D8 -2.17625 -0.00008 -0.01298 -0.00501 -0.01751 -2.19376 D9 -3.12154 -0.00003 -0.00329 -0.00225 -0.00567 -3.12721 D10 0.00768 -0.00012 -0.00427 -0.00201 -0.00638 0.00129 D11 0.00901 -0.00003 -0.00240 -0.00113 -0.00326 0.00575 D12 3.13823 -0.00013 -0.00338 -0.00089 -0.00397 3.13425 D13 1.59316 -0.00001 -0.00194 0.00838 0.00660 1.59976 D14 -1.56081 -0.00011 -0.00292 0.00862 0.00589 -1.55492 D15 -1.94137 0.00016 -0.00558 -0.01025 -0.01680 -1.95817 D16 2.19246 -0.00004 -0.00818 -0.01079 -0.01838 2.17408 D17 -0.82725 -0.00007 0.02225 -0.00655 0.01594 -0.81130 D18 2.32573 -0.00005 0.02374 -0.00770 0.01625 2.34197 D19 2.32591 0.00002 0.02318 -0.00678 0.01662 2.34253 D20 -0.80431 0.00004 0.02467 -0.00793 0.01692 -0.78738 D21 2.13312 0.00005 -0.00095 0.00555 0.00444 2.13756 D22 2.04433 0.00013 -0.00367 0.00353 -0.00008 2.04425 D23 -1.00947 0.00011 -0.00073 0.00492 0.00408 -1.00538 D24 -1.09825 0.00019 -0.00345 0.00290 -0.00043 -1.09869 D25 3.14047 -0.00002 -0.00072 0.00113 0.00034 3.14082 D26 -0.00327 0.00013 -0.00051 0.00150 0.00086 -0.00241 D27 -0.00221 0.00006 -0.00048 0.00044 -0.00005 -0.00226 D28 3.13722 0.00020 -0.00027 0.00081 0.00047 3.13769 D29 1.58547 -0.00012 -0.00260 0.01038 0.00727 1.59274 D30 1.67206 -0.00012 -0.00679 0.00620 -0.00007 1.67199 D31 -1.55808 0.00001 -0.00242 0.01071 0.00774 -1.55034 D32 -1.47148 0.00001 -0.00660 0.00654 0.00039 -1.47109 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.061927 0.001800 NO RMS Displacement 0.015207 0.001200 NO Predicted change in Energy=-3.345557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917121 -1.524092 0.463395 2 6 0 -0.996087 1.563194 0.581373 3 6 0 -1.610593 0.739978 -0.268416 4 6 0 -1.843916 -0.689048 -0.007233 5 1 0 -1.104218 -2.572577 0.643572 6 1 0 -0.842547 2.613803 0.382635 7 1 0 -1.997145 1.091918 -1.228925 8 1 0 -2.855563 -1.031068 -0.243069 9 1 0 0.093670 -1.219726 0.701163 10 1 0 -0.608726 1.248569 1.540642 11 6 0 2.638139 -0.678800 -0.490739 12 1 0 1.942080 -1.339265 -0.991359 13 1 0 3.557540 -1.168439 -0.201525 14 6 0 2.384030 0.603379 -0.259110 15 1 0 3.073920 1.268796 0.240807 16 1 0 1.461338 1.088502 -0.555072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090548 0.000000 3 C 2.478399 1.333208 0.000000 4 C 1.333318 2.477472 1.471317 0.000000 5 H 1.080180 4.137652 3.472918 2.125648 0.000000 6 H 4.139355 1.080208 2.127200 3.473264 5.199528 7 H 3.297561 2.121649 1.093555 2.165145 4.210948 8 H 2.121254 3.296597 2.164994 1.093630 2.495914 9 H 1.082067 2.991081 2.772189 2.130183 1.807887 10 H 2.990521 1.081311 2.129575 2.770555 3.956186 11 C 3.776872 4.402677 4.484872 4.508070 4.344916 12 H 3.213332 4.419342 4.179400 3.965483 3.670694 13 H 4.537753 5.367520 5.509640 5.426167 4.941436 14 C 3.993212 3.612872 3.996968 4.428243 4.803062 15 H 4.876288 4.094828 4.741690 5.299037 5.689922 16 H 3.676954 2.748778 3.104899 3.792692 4.628426 6 7 8 9 10 6 H 0.000000 7 H 2.499270 0.000000 8 H 4.210561 2.493164 0.000000 9 H 3.959029 3.666121 3.102441 0.000000 10 H 1.805412 3.102055 3.664239 2.700105 0.000000 11 C 4.870235 5.016594 5.510553 2.861391 4.287586 12 H 5.026804 4.635147 4.865419 2.509092 4.428829 13 H 5.831584 6.084348 6.414709 3.579927 5.121996 14 C 3.855443 4.513746 5.488625 3.080842 3.551332 15 H 4.143414 5.282717 6.378267 3.909804 3.905363 16 H 2.917829 3.523520 4.819290 2.962526 2.950051 11 12 13 14 15 11 C 0.000000 12 H 1.082281 0.000000 13 H 1.081060 1.806303 0.000000 14 C 1.327481 2.122587 2.125978 0.000000 15 H 2.125605 3.098593 2.523819 1.081039 0.000000 16 H 2.124231 2.513068 3.100459 1.083651 1.807305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921257 -1.548548 0.392982 2 6 0 -1.117147 1.535615 0.425526 3 6 0 -1.610839 0.672809 -0.462887 4 6 0 -1.821494 -0.757937 -0.192035 5 1 0 -1.090425 -2.599116 0.578666 6 1 0 -0.979459 2.586691 0.217846 7 1 0 -1.906344 0.990085 -1.466817 8 1 0 -2.790627 -1.141483 -0.523246 9 1 0 0.048103 -1.202614 0.726958 10 1 0 -0.821977 1.255624 1.427381 11 6 0 2.683593 -0.594634 -0.206912 12 1 0 2.066712 -1.290435 -0.760674 13 1 0 3.583743 -1.044245 0.188398 14 6 0 2.363131 0.682040 -0.034827 15 1 0 2.973786 1.382549 0.517472 16 1 0 1.460571 1.126876 -0.437076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2774160 1.6504844 1.2753601 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6901100612 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 0.000485 -0.000395 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.707310025827E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559936 0.000123679 0.000234013 2 6 0.000180204 0.000348551 -0.000131252 3 6 0.000068635 -0.000463673 -0.000090366 4 6 0.000058614 0.000161977 0.000000160 5 1 0.000283748 -0.000019326 -0.000110677 6 1 -0.000080599 -0.000046832 0.000066011 7 1 -0.000111398 0.000091520 0.000002913 8 1 -0.000009406 -0.000002769 -0.000069198 9 1 0.000213554 0.000035856 -0.000011090 10 1 -0.000001581 -0.000048575 0.000074646 11 6 -0.000284228 0.000204264 0.000055563 12 1 0.000272462 -0.000238809 -0.000174327 13 1 0.000021696 -0.000086116 0.000051381 14 6 -0.000047882 -0.000156939 -0.000310856 15 1 0.000028314 0.000100561 0.000024907 16 1 -0.000032199 -0.000003369 0.000388172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559936 RMS 0.000181643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253453 RMS 0.000083476 Search for a local minimum. Step number 37 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 34 35 36 37 DE= -1.34D-05 DEPred=-3.35D-06 R= 3.99D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 1.0773D+00 2.4933D-01 Trust test= 3.99D+00 RLast= 8.31D-02 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 1 0 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00064 0.00113 0.00428 0.01053 Eigenvalues --- 0.01416 0.01725 0.02121 0.02152 0.02419 Eigenvalues --- 0.02574 0.02927 0.03330 0.03733 0.04130 Eigenvalues --- 0.06761 0.07765 0.12427 0.13627 0.14621 Eigenvalues --- 0.15276 0.15637 0.15914 0.16006 0.16089 Eigenvalues --- 0.16545 0.16756 0.19894 0.31207 0.34044 Eigenvalues --- 0.34382 0.34666 0.35165 0.35487 0.35875 Eigenvalues --- 0.36062 0.36353 0.39836 0.40502 0.61694 Eigenvalues --- 0.70935 0.74750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.60871225D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53973 -0.23092 -0.57102 0.10261 0.15961 Iteration 1 RMS(Cart)= 0.01618734 RMS(Int)= 0.00019906 Iteration 2 RMS(Cart)= 0.00015882 RMS(Int)= 0.00016231 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51961 0.00000 0.00034 -0.00025 0.00009 2.51970 R2 2.04125 -0.00005 0.00040 -0.00017 0.00023 2.04147 R3 2.04481 0.00017 -0.00110 0.00048 -0.00045 2.04436 R4 6.07232 0.00005 -0.01514 0.00077 -0.01462 6.05770 R5 2.51940 0.00021 0.00070 -0.00012 0.00054 2.51994 R6 2.04130 -0.00007 -0.00005 -0.00022 -0.00027 2.04103 R7 2.04338 0.00010 -0.00016 0.00038 0.00011 2.04349 R8 5.19444 -0.00007 -0.01261 -0.01244 -0.02518 5.16925 R9 2.78039 -0.00015 -0.00070 -0.00022 -0.00095 2.77943 R10 2.06652 0.00007 -0.00026 0.00023 -0.00004 2.06648 R11 2.06666 0.00002 0.00015 -0.00004 0.00011 2.06677 R12 4.74150 -0.00002 0.02847 0.00518 0.03391 4.77541 R13 5.57479 -0.00001 0.00063 0.00096 0.00175 5.57653 R14 2.04521 -0.00005 0.00015 -0.00010 0.00009 2.04531 R15 2.04291 0.00007 0.00017 0.00013 0.00030 2.04320 R16 2.50858 -0.00002 0.00013 -0.00009 0.00008 2.50865 R17 2.04287 0.00009 0.00014 0.00016 0.00030 2.04317 R18 2.04780 -0.00010 0.00032 -0.00012 0.00019 2.04799 A1 2.14885 0.00016 -0.00086 0.00069 -0.00058 2.14827 A2 2.15402 -0.00003 0.00029 -0.00033 0.00013 2.15415 A3 2.00719 0.00004 -0.01095 -0.00290 -0.01395 1.99324 A4 1.98032 -0.00013 0.00057 -0.00036 0.00044 1.98076 A5 1.86029 -0.00025 -0.00620 0.00035 -0.00630 1.85399 A6 2.15172 0.00006 0.00085 -0.00026 0.00082 2.15254 A7 2.15426 -0.00007 -0.00048 0.00001 -0.00065 2.15361 A8 1.61272 -0.00006 -0.00692 -0.00660 -0.01354 1.59918 A9 1.97718 0.00001 -0.00035 0.00025 -0.00017 1.97701 A10 1.53561 0.00010 -0.00071 0.00147 0.00091 1.53652 A11 2.16478 -0.00001 -0.00022 -0.00009 -0.00036 2.16442 A12 2.12241 -0.00005 -0.00087 -0.00003 -0.00087 2.12153 A13 1.99593 0.00005 0.00108 0.00011 0.00121 1.99715 A14 2.16605 -0.00001 0.00033 -0.00057 -0.00027 2.16578 A15 2.12146 0.00003 -0.00095 0.00037 -0.00056 2.12089 A16 1.99562 -0.00001 0.00063 0.00019 0.00083 1.99645 A17 1.97612 -0.00010 -0.00074 -0.00043 -0.00123 1.97489 A18 2.14960 0.00010 0.00153 0.00033 0.00196 2.15157 A19 2.15746 0.00000 -0.00079 0.00010 -0.00074 2.15672 A20 1.98008 -0.00017 -0.00197 -0.00407 -0.00624 1.97384 A21 1.70388 -0.00020 -0.00772 -0.00450 -0.01193 1.69196 A22 2.15683 0.00001 -0.00082 0.00014 -0.00070 2.15612 A23 2.15045 0.00008 0.00149 0.00031 0.00185 2.15229 A24 1.97591 -0.00010 -0.00067 -0.00045 -0.00114 1.97477 A25 2.38272 0.00009 -0.00720 0.00106 -0.00580 2.37691 A26 2.01279 0.00008 -0.00696 0.00073 -0.00647 2.00633 D1 -3.13467 0.00009 0.00112 -0.00073 0.00039 -3.13428 D2 -0.00557 0.00008 0.00106 -0.00105 0.00001 -0.00556 D3 0.00612 -0.00005 -0.00168 -0.00124 -0.00309 0.00303 D4 3.13522 -0.00006 -0.00174 -0.00156 -0.00347 3.13176 D5 -0.81563 -0.00008 -0.02613 -0.00311 -0.02899 -0.84462 D6 2.31347 -0.00010 -0.02619 -0.00343 -0.02936 2.28411 D7 1.64293 -0.00002 0.00616 0.00043 0.00625 1.64918 D8 -2.19376 0.00000 -0.01437 -0.00112 -0.01505 -2.20882 D9 -3.12721 0.00006 -0.00415 0.00160 -0.00263 -3.12983 D10 0.00129 0.00000 -0.00511 0.00051 -0.00465 -0.00335 D11 0.00575 0.00000 -0.00256 0.00073 -0.00174 0.00402 D12 3.13425 -0.00006 -0.00352 -0.00036 -0.00375 3.13050 D13 1.59976 -0.00003 0.00101 0.00418 0.00515 1.60492 D14 -1.55492 -0.00009 0.00005 0.00309 0.00314 -1.55179 D15 -1.95817 0.00008 -0.00842 -0.00595 -0.01475 -1.97292 D16 2.17408 0.00002 -0.01032 -0.00583 -0.01585 2.15823 D17 -0.81130 -0.00002 0.02216 -0.00340 0.01883 -0.79247 D18 2.34197 -0.00001 0.02223 -0.00310 0.01919 2.36116 D19 2.34253 0.00003 0.02307 -0.00238 0.02073 2.36326 D20 -0.78738 0.00004 0.02313 -0.00208 0.02109 -0.76629 D21 2.13756 0.00004 -0.00061 0.00194 0.00130 2.13886 D22 2.04425 0.00006 -0.00425 0.00121 -0.00306 2.04119 D23 -1.00538 0.00007 -0.00070 0.00199 0.00124 -1.00414 D24 -1.09869 0.00008 -0.00434 0.00125 -0.00312 -1.10181 D25 3.14082 0.00004 -0.00006 0.00087 0.00082 -3.14155 D26 -0.00241 0.00011 0.00082 0.00069 0.00148 -0.00093 D27 -0.00226 0.00006 -0.00016 0.00092 0.00075 -0.00151 D28 3.13769 0.00013 0.00071 0.00074 0.00142 3.13911 D29 1.59274 -0.00003 -0.00114 0.00718 0.00590 1.59864 D30 1.67199 -0.00002 -0.00551 0.00490 -0.00041 1.67158 D31 -1.55034 0.00003 -0.00035 0.00701 0.00650 -1.54384 D32 -1.47109 0.00005 -0.00471 0.00473 0.00019 -1.47090 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.065474 0.001800 NO RMS Displacement 0.016220 0.001200 NO Predicted change in Energy=-5.220213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912804 -1.520272 0.474551 2 6 0 -0.990333 1.560953 0.588422 3 6 0 -1.599020 0.741381 -0.269485 4 6 0 -1.832016 -0.688706 -0.016791 5 1 0 -1.099659 -2.570097 0.647767 6 1 0 -0.834291 2.612205 0.395909 7 1 0 -1.981591 1.099208 -1.229391 8 1 0 -2.835832 -1.035730 -0.277717 9 1 0 0.091160 -1.212358 0.734549 10 1 0 -0.609911 1.241375 1.548892 11 6 0 2.626485 -0.680200 -0.493230 12 1 0 1.933400 -1.346763 -0.989984 13 1 0 3.547885 -1.165121 -0.201851 14 6 0 2.368803 0.602410 -0.267778 15 1 0 3.057959 1.271979 0.227936 16 1 0 1.444566 1.084860 -0.563661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.084304 0.000000 3 C 2.477813 1.333493 0.000000 4 C 1.333368 2.477031 1.470813 0.000000 5 H 1.080301 4.132923 3.472261 2.125469 0.000000 6 H 4.133971 1.080064 2.127802 3.473008 5.195200 7 H 3.302635 2.121377 1.093535 2.165504 4.214893 8 H 2.121019 3.301337 2.165154 1.093688 2.495015 9 H 1.081830 2.980308 2.771622 2.130101 1.808048 10 H 2.978699 1.081367 2.129514 2.769498 3.947049 11 C 3.764159 4.390229 4.463838 4.483893 4.331020 12 H 3.205596 4.415246 4.166228 3.944426 3.657625 13 H 4.525639 5.352704 5.489077 5.404124 4.929044 14 C 3.978163 3.596620 3.970256 4.401914 4.788867 15 H 4.860499 4.074570 4.713429 5.274091 5.676583 16 H 3.663576 2.735451 3.077001 3.765712 4.615121 6 7 8 9 10 6 H 0.000000 7 H 2.499411 0.000000 8 H 4.215135 2.488648 0.000000 9 H 3.949483 3.673784 3.102122 0.000000 10 H 1.805240 3.101705 3.671026 2.678705 0.000000 11 C 4.858751 4.994255 5.478116 2.866794 4.282169 12 H 5.025359 4.622472 4.832146 2.527039 4.428632 13 H 5.816268 6.062849 6.385479 3.581623 5.113081 14 C 3.839214 4.483016 5.456356 3.079886 3.547013 15 H 4.119955 5.248878 6.349644 3.902625 3.898606 16 H 2.906328 3.490266 4.785443 2.965512 2.950975 11 12 13 14 15 11 C 0.000000 12 H 1.082330 0.000000 13 H 1.081217 1.805743 0.000000 14 C 1.327523 2.123778 2.125735 0.000000 15 H 2.125383 3.099318 2.522738 1.081199 0.000000 16 H 2.125401 2.516644 3.101173 1.083752 1.806842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917933 -1.545704 0.402463 2 6 0 -1.115379 1.532129 0.432240 3 6 0 -1.600004 0.672837 -0.464955 4 6 0 -1.808203 -0.759494 -0.203477 5 1 0 -1.085175 -2.598022 0.580527 6 1 0 -0.976748 2.584319 0.231700 7 1 0 -1.890445 0.996257 -1.468380 8 1 0 -2.765681 -1.149237 -0.560534 9 1 0 0.041166 -1.195048 0.759568 10 1 0 -0.828477 1.246853 1.435066 11 6 0 2.672614 -0.593441 -0.205864 12 1 0 2.060263 -1.295612 -0.756698 13 1 0 3.574186 -1.037349 0.193063 14 6 0 2.347464 0.682954 -0.040303 15 1 0 2.955916 1.387961 0.509009 16 1 0 1.443640 1.124194 -0.443946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2728453 1.6657842 1.2863758 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8241497338 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000355 -0.000439 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.707244175923E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582678 -0.000128517 0.000012348 2 6 0.000151847 0.000157975 -0.000205756 3 6 0.000037855 0.000036620 0.000087870 4 6 -0.000057950 0.000001942 -0.000032741 5 1 0.000314456 0.000030686 -0.000039738 6 1 -0.000174672 -0.000001008 0.000045307 7 1 -0.000016631 0.000021131 -0.000059851 8 1 -0.000005460 0.000034013 -0.000013431 9 1 0.000293759 0.000059137 0.000111118 10 1 0.000046164 -0.000023683 0.000059156 11 6 -0.000227349 0.000211418 0.000065118 12 1 0.000196294 -0.000072219 -0.000118964 13 1 0.000005797 -0.000050741 0.000022838 14 6 -0.000010971 -0.000170340 -0.000258512 15 1 0.000003530 0.000061217 0.000015491 16 1 0.000026009 -0.000167631 0.000309746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582678 RMS 0.000151091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292587 RMS 0.000080381 Search for a local minimum. Step number 38 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 DE= -6.58D-06 DEPred=-5.22D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.0773D+00 2.4988D-01 Trust test= 1.26D+00 RLast= 8.33D-02 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 1 1 0 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00066 0.00112 0.00357 0.01068 Eigenvalues --- 0.01382 0.01711 0.02116 0.02143 0.02418 Eigenvalues --- 0.02574 0.02892 0.03284 0.03581 0.04111 Eigenvalues --- 0.06408 0.07540 0.12594 0.13363 0.14617 Eigenvalues --- 0.15094 0.15702 0.15907 0.16006 0.16085 Eigenvalues --- 0.16552 0.16856 0.19926 0.31475 0.34033 Eigenvalues --- 0.34381 0.34670 0.35059 0.35545 0.35878 Eigenvalues --- 0.36070 0.36331 0.39552 0.41740 0.61903 Eigenvalues --- 0.71040 0.76533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.11542149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63622 -0.87026 0.09611 0.18428 -0.04635 Iteration 1 RMS(Cart)= 0.00358237 RMS(Int)= 0.00009360 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00009338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51970 0.00012 -0.00004 0.00008 0.00004 2.51974 R2 2.04147 -0.00009 -0.00004 -0.00011 -0.00014 2.04133 R3 2.04436 0.00029 0.00020 0.00001 0.00003 2.04440 R4 6.05770 0.00002 -0.00953 0.00689 -0.00242 6.05528 R5 2.51994 0.00000 0.00015 0.00006 0.00023 2.52017 R6 2.04103 -0.00003 -0.00018 -0.00001 -0.00019 2.04084 R7 2.04349 0.00010 0.00017 0.00006 0.00021 2.04370 R8 5.16925 0.00000 -0.00830 -0.00178 -0.01008 5.15917 R9 2.77943 0.00009 -0.00043 0.00010 -0.00030 2.77913 R10 2.06648 0.00007 0.00010 0.00008 0.00018 2.06667 R11 2.06677 0.00000 0.00002 0.00001 0.00003 2.06680 R12 4.77541 -0.00001 -0.00046 0.00706 0.00633 4.78175 R13 5.57653 -0.00002 -0.01130 0.00120 -0.01005 5.56648 R14 2.04531 -0.00009 -0.00003 -0.00016 -0.00022 2.04509 R15 2.04320 0.00003 0.00014 0.00016 0.00030 2.04350 R16 2.50865 -0.00017 -0.00003 0.00004 0.00001 2.50866 R17 2.04317 0.00005 0.00017 0.00016 0.00033 2.04350 R18 2.04799 -0.00013 -0.00006 -0.00006 -0.00010 2.04789 A1 2.14827 0.00021 0.00034 0.00048 0.00095 2.14922 A2 2.15415 -0.00005 -0.00015 -0.00010 -0.00035 2.15380 A3 1.99324 -0.00001 -0.00120 0.00051 -0.00057 1.99267 A4 1.98076 -0.00016 -0.00020 -0.00037 -0.00061 1.98015 A5 1.85399 -0.00021 -0.00370 -0.00064 -0.00416 1.84983 A6 2.15254 -0.00001 0.00015 0.00001 0.00019 2.15274 A7 2.15361 -0.00001 -0.00020 -0.00012 -0.00034 2.15326 A8 1.59918 -0.00005 0.00055 -0.00260 -0.00188 1.59730 A9 1.97701 0.00003 0.00005 0.00011 0.00015 1.97716 A10 1.53652 0.00016 0.00140 0.00129 0.00258 1.53910 A11 2.16442 0.00006 0.00011 -0.00022 -0.00003 2.16439 A12 2.12153 -0.00003 -0.00046 0.00003 -0.00048 2.12106 A13 1.99715 -0.00003 0.00034 0.00020 0.00050 1.99764 A14 2.16578 -0.00002 -0.00030 -0.00007 -0.00022 2.16555 A15 2.12089 0.00005 -0.00004 0.00009 -0.00002 2.12087 A16 1.99645 -0.00003 0.00033 -0.00001 0.00024 1.99670 A17 1.97489 -0.00006 -0.00070 -0.00026 -0.00098 1.97391 A18 2.15157 0.00006 0.00099 0.00025 0.00127 2.15284 A19 2.15672 0.00000 -0.00029 0.00001 -0.00029 2.15643 A20 1.97384 -0.00007 -0.00017 -0.00265 -0.00274 1.97110 A21 1.69196 -0.00013 -0.00138 -0.00225 -0.00378 1.68817 A22 2.15612 0.00002 -0.00028 -0.00002 -0.00034 2.15579 A23 2.15229 0.00005 0.00101 0.00028 0.00137 2.15367 A24 1.97477 -0.00007 -0.00073 -0.00027 -0.00104 1.97373 A25 2.37691 0.00014 -0.00037 0.00227 0.00206 2.37898 A26 2.00633 0.00012 -0.00103 0.00215 0.00111 2.00744 D1 -3.13428 0.00007 0.00054 -0.00053 0.00004 -3.13424 D2 -0.00556 0.00006 0.00020 -0.00031 -0.00007 -0.00563 D3 0.00303 0.00002 -0.00128 0.00017 -0.00093 0.00210 D4 3.13176 0.00001 -0.00162 0.00039 -0.00104 3.13072 D5 -0.84462 -0.00005 -0.00588 -0.00040 -0.00650 -0.85112 D6 2.28411 -0.00006 -0.00622 -0.00018 -0.00661 2.27750 D7 1.64918 -0.00003 0.00033 -0.00110 -0.00061 1.64858 D8 -2.20882 0.00006 -0.00334 -0.00057 -0.00398 -2.21279 D9 -3.12983 0.00008 -0.00031 -0.00006 -0.00030 -3.13013 D10 -0.00335 0.00008 -0.00139 0.00035 -0.00101 -0.00436 D11 0.00402 0.00000 -0.00052 0.00003 -0.00042 0.00360 D12 3.13050 0.00001 -0.00159 0.00044 -0.00113 3.12937 D13 1.60492 -0.00007 -0.00233 0.00010 -0.00215 1.60277 D14 -1.55179 -0.00007 -0.00341 0.00051 -0.00286 -1.55465 D15 -1.97292 0.00003 0.00020 -0.00369 -0.00364 -1.97656 D16 2.15823 0.00004 -0.00018 -0.00377 -0.00390 2.15433 D17 -0.79247 0.00000 0.00728 -0.00221 0.00508 -0.78739 D18 2.36116 0.00001 0.00760 -0.00241 0.00518 2.36635 D19 2.36326 0.00000 0.00829 -0.00258 0.00576 2.36902 D20 -0.76629 0.00001 0.00861 -0.00278 0.00586 -0.76043 D21 2.13886 0.00004 0.00061 0.00277 0.00346 2.14232 D22 2.04119 0.00003 0.00023 0.00278 0.00292 2.04410 D23 -1.00414 0.00003 0.00067 0.00286 0.00361 -1.00052 D24 -1.10181 0.00002 0.00029 0.00287 0.00307 -1.09874 D25 -3.14155 0.00006 0.00060 0.00004 0.00064 -3.14091 D26 -0.00093 0.00008 0.00075 0.00047 0.00119 0.00025 D27 -0.00151 0.00005 0.00066 0.00015 0.00081 -0.00070 D28 3.13911 0.00007 0.00081 0.00057 0.00135 3.14046 D29 1.59864 0.00003 -0.00274 0.00518 0.00247 1.60111 D30 1.67158 0.00004 -0.00271 0.00371 0.00103 1.67260 D31 -1.54384 0.00005 -0.00260 0.00557 0.00296 -1.54087 D32 -1.47090 0.00006 -0.00258 0.00410 0.00152 -1.46938 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.012537 0.001800 NO RMS Displacement 0.003584 0.001200 NO Predicted change in Energy=-1.816332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911052 -1.518307 0.475854 2 6 0 -0.989238 1.561181 0.589214 3 6 0 -1.597951 0.742375 -0.269599 4 6 0 -1.829699 -0.688099 -0.018883 5 1 0 -1.095744 -2.568619 0.647955 6 1 0 -0.833768 2.612700 0.398263 7 1 0 -1.981865 1.102010 -1.228403 8 1 0 -2.831747 -1.036833 -0.284351 9 1 0 0.091440 -1.208547 0.739394 10 1 0 -0.608363 1.240145 1.549143 11 6 0 2.624750 -0.681687 -0.493568 12 1 0 1.933735 -1.350932 -0.989349 13 1 0 3.547539 -1.164342 -0.202231 14 6 0 2.364492 0.600493 -0.268609 15 1 0 3.053125 1.271749 0.225927 16 1 0 1.439146 1.081838 -0.562618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.082565 0.000000 3 C 2.477542 1.333617 0.000000 4 C 1.333388 2.476977 1.470654 0.000000 5 H 1.080225 4.131591 3.472291 2.125963 0.000000 6 H 4.132458 1.079966 2.127940 3.472918 5.193943 7 H 3.304118 2.121292 1.093633 2.165776 4.216569 8 H 2.121037 3.302671 2.165192 1.093705 2.495851 9 H 1.081848 2.976879 2.770958 2.129936 1.807640 10 H 2.975336 1.081477 2.129526 2.769204 3.944156 11 C 3.760533 4.389053 4.461986 4.479675 4.325004 12 H 3.204317 4.417696 4.168067 3.942663 3.652571 13 H 4.523729 5.351375 5.487821 5.401399 4.924925 14 C 3.971489 3.592532 3.964982 4.394778 4.780857 15 H 4.854027 4.068961 4.707259 5.267153 5.669184 16 H 3.655490 2.730116 3.070024 3.756817 4.606190 6 7 8 9 10 6 H 0.000000 7 H 2.499271 0.000000 8 H 4.216275 2.487606 0.000000 9 H 3.946430 3.675527 3.102026 0.000000 10 H 1.805337 3.101669 3.672842 2.672360 0.000000 11 C 4.858981 4.994243 5.472044 2.866258 4.280085 12 H 5.029405 4.626662 4.827578 2.530391 4.429434 13 H 5.815711 6.063307 6.381089 3.582350 5.110812 14 C 3.836999 4.479235 5.448118 3.074973 3.542774 15 H 4.115310 5.243568 6.342055 3.897062 3.893379 16 H 2.903957 3.485254 4.775639 2.959292 2.945656 11 12 13 14 15 11 C 0.000000 12 H 1.082215 0.000000 13 H 1.081375 1.805196 0.000000 14 C 1.327526 2.124400 2.125711 0.000000 15 H 2.125345 3.099739 2.522361 1.081372 0.000000 16 H 2.126134 2.518946 3.101697 1.083698 1.806321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914176 -1.544949 0.404328 2 6 0 -1.116698 1.530824 0.432879 3 6 0 -1.599966 0.671366 -0.465073 4 6 0 -1.804601 -0.761592 -0.205113 5 1 0 -1.077589 -2.597899 0.581749 6 1 0 -0.980354 2.583451 0.233598 7 1 0 -1.892351 0.995911 -1.467676 8 1 0 -2.759182 -1.154560 -0.566419 9 1 0 0.042478 -1.190940 0.764724 10 1 0 -0.828867 1.244744 1.435328 11 6 0 2.671830 -0.591145 -0.205942 12 1 0 2.062594 -1.296918 -0.755400 13 1 0 3.575337 -1.031316 0.193177 14 6 0 2.342298 0.684266 -0.041433 15 1 0 2.949226 1.391932 0.506485 16 1 0 1.436583 1.122975 -0.443447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2741508 1.6689725 1.2886966 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8569919834 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 -0.000027 -0.000626 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.707202440111E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491732 -0.000124737 -0.000032339 2 6 0.000106434 0.000021018 -0.000208068 3 6 0.000029447 0.000252592 0.000128311 4 6 -0.000088002 -0.000103252 -0.000038889 5 1 0.000237613 0.000028029 -0.000046413 6 1 -0.000181248 0.000031050 0.000038342 7 1 0.000022811 -0.000032480 -0.000038708 8 1 0.000000155 0.000039771 0.000006706 9 1 0.000305822 0.000070209 0.000144852 10 1 0.000050331 0.000007813 0.000014830 11 6 -0.000138167 0.000210588 0.000112263 12 1 0.000101472 -0.000013944 -0.000125961 13 1 -0.000013783 0.000004328 -0.000007136 14 6 0.000065623 -0.000139360 -0.000173164 15 1 -0.000016755 0.000004154 0.000000544 16 1 0.000009979 -0.000255782 0.000224829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491732 RMS 0.000137606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321517 RMS 0.000079013 Search for a local minimum. Step number 39 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 DE= -4.17D-06 DEPred=-1.82D-06 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.0773D+00 7.6228D-02 Trust test= 2.30D+00 RLast= 2.54D-02 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 -1 0 0 -1 -1 1 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00073 0.00113 0.00199 0.01172 Eigenvalues --- 0.01181 0.01661 0.02065 0.02159 0.02417 Eigenvalues --- 0.02640 0.02811 0.03283 0.03475 0.04259 Eigenvalues --- 0.05175 0.07089 0.10958 0.12922 0.14370 Eigenvalues --- 0.14899 0.15627 0.15903 0.16010 0.16107 Eigenvalues --- 0.16466 0.17361 0.20081 0.31323 0.34100 Eigenvalues --- 0.34463 0.34705 0.35063 0.35764 0.35901 Eigenvalues --- 0.36015 0.36348 0.38001 0.41036 0.61978 Eigenvalues --- 0.71088 0.78718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.70218223D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.52398 -2.38711 -0.29314 0.21260 -0.05633 Iteration 1 RMS(Cart)= 0.01246627 RMS(Int)= 0.00011451 Iteration 2 RMS(Cart)= 0.00009526 RMS(Int)= 0.00005782 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51974 0.00010 0.00020 -0.00037 -0.00020 2.51954 R2 2.04133 -0.00008 -0.00038 -0.00016 -0.00054 2.04079 R3 2.04440 0.00032 0.00032 0.00033 0.00073 2.04513 R4 6.05528 0.00001 -0.00674 0.01524 0.00838 6.06366 R5 2.52017 -0.00012 0.00056 -0.00001 0.00055 2.52072 R6 2.04084 0.00000 -0.00049 0.00001 -0.00048 2.04036 R7 2.04370 0.00006 0.00058 -0.00002 0.00060 2.04429 R8 5.15917 0.00004 -0.02807 -0.00446 -0.03250 5.12667 R9 2.77913 0.00015 -0.00073 -0.00002 -0.00079 2.77834 R10 2.06667 0.00002 0.00049 -0.00002 0.00046 2.06713 R11 2.06680 -0.00001 0.00008 -0.00004 0.00005 2.06685 R12 4.78175 0.00000 0.01957 0.01123 0.03094 4.81269 R13 5.56648 -0.00004 -0.02258 -0.00402 -0.02666 5.53983 R14 2.04509 -0.00005 -0.00055 -0.00001 -0.00055 2.04454 R15 2.04350 -0.00002 0.00075 0.00005 0.00080 2.04430 R16 2.50866 -0.00026 -0.00006 -0.00014 -0.00017 2.50849 R17 2.04350 -0.00001 0.00082 0.00005 0.00087 2.04436 R18 2.04789 -0.00009 -0.00029 -0.00002 -0.00029 2.04760 A1 2.14922 0.00015 0.00250 -0.00025 0.00219 2.15142 A2 2.15380 -0.00002 -0.00088 0.00035 -0.00051 2.15329 A3 1.99267 -0.00002 -0.00372 0.00297 -0.00085 1.99182 A4 1.98015 -0.00013 -0.00164 -0.00010 -0.00170 1.97845 A5 1.84983 -0.00015 -0.01004 -0.00194 -0.01202 1.83781 A6 2.15274 -0.00004 0.00037 0.00017 0.00050 2.15323 A7 2.15326 0.00001 -0.00078 -0.00026 -0.00098 2.15228 A8 1.59730 -0.00004 -0.00743 -0.00409 -0.01157 1.58573 A9 1.97716 0.00002 0.00040 0.00009 0.00048 1.97764 A10 1.53910 0.00016 0.00690 0.00457 0.01154 1.55063 A11 2.16439 0.00007 0.00008 -0.00057 -0.00047 2.16392 A12 2.12106 0.00000 -0.00128 0.00034 -0.00095 2.12011 A13 1.99764 -0.00007 0.00117 0.00023 0.00139 1.99904 A14 2.16555 -0.00002 -0.00051 -0.00034 -0.00096 2.16459 A15 2.12087 0.00005 -0.00003 0.00021 0.00023 2.12110 A16 1.99670 -0.00002 0.00054 0.00013 0.00073 1.99743 A17 1.97391 -0.00001 -0.00236 -0.00011 -0.00251 1.97140 A18 2.15284 0.00002 0.00295 0.00016 0.00320 2.15604 A19 2.15643 -0.00001 -0.00059 -0.00005 -0.00069 2.15574 A20 1.97110 -0.00002 -0.00794 -0.00579 -0.01377 1.95734 A21 1.68817 -0.00010 -0.01114 -0.00460 -0.01566 1.67252 A22 2.15579 0.00001 -0.00067 0.00002 -0.00071 2.15508 A23 2.15367 0.00001 0.00317 0.00007 0.00334 2.15701 A24 1.97373 -0.00002 -0.00249 -0.00009 -0.00264 1.97109 A25 2.37898 0.00016 0.00441 0.00642 0.01076 2.38974 A26 2.00744 0.00014 0.00201 0.00569 0.00776 2.01520 D1 -3.13424 0.00007 -0.00006 -0.00002 -0.00004 -3.13428 D2 -0.00563 0.00006 -0.00028 -0.00006 -0.00034 -0.00597 D3 0.00210 0.00005 -0.00269 -0.00051 -0.00329 -0.00119 D4 3.13072 0.00003 -0.00292 -0.00055 -0.00358 3.12713 D5 -0.85112 -0.00004 -0.01875 0.00019 -0.01846 -0.86958 D6 2.27750 -0.00005 -0.01897 0.00014 -0.01876 2.25874 D7 1.64858 0.00001 -0.00005 -0.00209 -0.00221 1.64636 D8 -2.21279 0.00005 -0.01029 -0.00159 -0.01179 -2.22458 D9 -3.13013 0.00008 -0.00021 0.00062 0.00036 -3.12977 D10 -0.00436 0.00010 -0.00219 0.00084 -0.00136 -0.00573 D11 0.00360 0.00000 -0.00068 0.00045 -0.00029 0.00331 D12 3.12937 0.00002 -0.00266 0.00067 -0.00202 3.12735 D13 1.60277 -0.00009 -0.00358 -0.00217 -0.00584 1.59693 D14 -1.55465 -0.00007 -0.00556 -0.00195 -0.00757 -1.56221 D15 -1.97656 0.00000 -0.01150 -0.00836 -0.01991 -1.99647 D16 2.15433 0.00003 -0.01201 -0.00866 -0.02070 2.13363 D17 -0.78739 0.00000 0.01278 -0.00471 0.00803 -0.77936 D18 2.36635 0.00002 0.01299 -0.00467 0.00831 2.37466 D19 2.36902 -0.00002 0.01465 -0.00492 0.00967 2.37868 D20 -0.76043 0.00000 0.01487 -0.00488 0.00995 -0.75048 D21 2.14232 0.00004 0.00800 0.00788 0.01583 2.15815 D22 2.04410 0.00002 0.00612 0.00841 0.01451 2.05861 D23 -1.00052 0.00001 0.00842 0.00767 0.01605 -0.98447 D24 -1.09874 -0.00001 0.00654 0.00820 0.01473 -1.08401 D25 -3.14091 0.00007 0.00161 0.00046 0.00204 -3.13887 D26 0.00025 0.00006 0.00304 0.00013 0.00312 0.00337 D27 -0.00070 0.00003 0.00208 0.00023 0.00228 0.00158 D28 3.14046 0.00003 0.00350 -0.00010 0.00337 -3.13935 D29 1.60111 0.00006 0.00858 0.01321 0.02183 1.62293 D30 1.67260 0.00007 0.00404 0.00996 0.01392 1.68652 D31 -1.54087 0.00005 0.00987 0.01291 0.02281 -1.51807 D32 -1.46938 0.00006 0.00534 0.00966 0.01490 -1.45448 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.040819 0.001800 NO RMS Displacement 0.012496 0.001200 NO Predicted change in Energy=-7.807092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905193 -1.511083 0.480090 2 6 0 -0.988626 1.564358 0.592485 3 6 0 -1.593133 0.746370 -0.270521 4 6 0 -1.822264 -0.684779 -0.023739 5 1 0 -1.084670 -2.562303 0.650372 6 1 0 -0.834875 2.616570 0.405436 7 1 0 -1.976062 1.109090 -1.228834 8 1 0 -2.819854 -1.037709 -0.300328 9 1 0 0.094228 -1.196954 0.751591 10 1 0 -0.610448 1.240562 1.552909 11 6 0 2.623265 -0.687622 -0.497692 12 1 0 1.941578 -1.366014 -0.993323 13 1 0 3.552577 -1.159898 -0.208515 14 6 0 2.348719 0.590879 -0.269327 15 1 0 3.032014 1.269042 0.224192 16 1 0 1.417545 1.064613 -0.556658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.078625 0.000000 3 C 2.476444 1.333908 0.000000 4 C 1.333283 2.476550 1.470235 0.000000 5 H 1.079940 4.128184 3.471872 2.126868 0.000000 6 H 4.128927 1.079711 2.128267 3.472468 5.190676 7 H 3.306432 2.121203 1.093876 2.166535 4.219611 8 H 2.121100 3.304734 2.165335 1.093731 2.497815 9 H 1.082234 2.970309 2.769189 2.129883 1.806716 10 H 2.968057 1.081793 2.129504 2.767897 3.937161 11 C 3.752887 4.393820 4.459367 4.470723 4.310599 12 H 3.208753 4.437111 4.180764 3.945970 3.645685 13 H 4.524292 5.355903 5.487808 5.398963 4.920212 14 C 3.945607 3.581655 3.944917 4.368605 4.751480 15 H 4.826612 4.048258 4.680802 5.238597 5.639851 16 H 3.619968 2.712919 3.040943 3.720314 4.568645 6 7 8 9 10 6 H 0.000000 7 H 2.499129 0.000000 8 H 4.218057 2.486535 0.000000 9 H 3.940308 3.677775 3.102219 0.000000 10 H 1.805674 3.101658 3.675116 2.660858 0.000000 11 C 4.867449 4.991649 5.457936 2.866384 4.287162 12 H 5.052345 4.639990 4.822786 2.546764 4.448636 13 H 5.821373 6.062608 6.374264 3.589339 5.118164 14 C 3.833275 4.460149 5.419170 3.053089 3.535435 15 H 4.098965 5.217058 6.311940 3.871676 3.877348 16 H 2.899585 3.459822 4.737195 2.928715 2.931550 11 12 13 14 15 11 C 0.000000 12 H 1.081925 0.000000 13 H 1.081799 1.803809 0.000000 14 C 1.327438 2.125879 2.125604 0.000000 15 H 2.125259 3.100792 2.521502 1.081831 0.000000 16 H 2.127808 2.524527 3.102905 1.083544 1.805001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898908 -1.543325 0.410805 2 6 0 -1.127696 1.526704 0.433333 3 6 0 -1.599678 0.663545 -0.467500 4 6 0 -1.791535 -0.771058 -0.209246 5 1 0 -1.049748 -2.597831 0.588389 6 1 0 -1.000648 2.580659 0.236316 7 1 0 -1.892705 0.987748 -1.470293 8 1 0 -2.737270 -1.175375 -0.581214 9 1 0 0.050881 -1.177784 0.778922 10 1 0 -0.841310 1.241201 1.436700 11 6 0 2.675071 -0.579225 -0.206733 12 1 0 2.080832 -1.298698 -0.754274 13 1 0 3.587543 -1.001928 0.192021 14 6 0 2.322177 0.689847 -0.042372 15 1 0 2.918250 1.409121 0.503246 16 1 0 1.407592 1.113960 -0.439527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2783698 1.6777085 1.2954220 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9534128580 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000788 0.000191 -0.002991 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.707090566794E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010000 -0.000213295 -0.000090987 2 6 -0.000024842 -0.000300964 -0.000194105 3 6 -0.000004281 0.000834831 0.000211155 4 6 -0.000216336 -0.000273631 -0.000121067 5 1 0.000053340 -0.000041712 -0.000041141 6 1 -0.000167998 0.000107805 0.000013741 7 1 0.000103295 -0.000163271 0.000030245 8 1 0.000004493 0.000060134 0.000069823 9 1 0.000162715 0.000080935 0.000207099 10 1 0.000044398 0.000104683 -0.000104423 11 6 0.000134612 0.000077905 0.000207119 12 1 -0.000143489 0.000123154 -0.000130263 13 1 -0.000072543 0.000143515 -0.000083314 14 6 0.000258973 0.000064503 0.000048490 15 1 -0.000075430 -0.000154201 -0.000029991 16 1 -0.000046905 -0.000450390 0.000007620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834831 RMS 0.000189028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381674 RMS 0.000113382 Search for a local minimum. Step number 40 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 DE= -1.12D-05 DEPred=-7.81D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 1.0773D+00 2.7428D-01 Trust test= 1.43D+00 RLast= 9.14D-02 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 -1 0 0 -1 -1 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00078 0.00110 0.00139 0.01068 Eigenvalues --- 0.01218 0.01672 0.02036 0.02174 0.02412 Eigenvalues --- 0.02621 0.02799 0.03177 0.03534 0.04304 Eigenvalues --- 0.05197 0.07065 0.10831 0.12998 0.14358 Eigenvalues --- 0.14911 0.15638 0.15907 0.16011 0.16134 Eigenvalues --- 0.16474 0.18077 0.20128 0.30607 0.34077 Eigenvalues --- 0.34529 0.34721 0.35233 0.35860 0.35923 Eigenvalues --- 0.36138 0.36339 0.38080 0.42421 0.62112 Eigenvalues --- 0.71274 0.79477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.10698484D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34116 -2.07501 -0.09182 0.94263 -0.11695 Iteration 1 RMS(Cart)= 0.01658414 RMS(Int)= 0.00025246 Iteration 2 RMS(Cart)= 0.00018726 RMS(Int)= 0.00013057 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51954 0.00023 -0.00040 0.00033 -0.00018 2.51936 R2 2.04079 0.00003 -0.00075 0.00016 -0.00059 2.04020 R3 2.04513 0.00024 0.00109 -0.00002 0.00095 2.04608 R4 6.06366 -0.00007 0.02488 0.01264 0.03757 6.10123 R5 2.52072 -0.00038 0.00020 0.00001 0.00021 2.52093 R6 2.04036 0.00008 -0.00029 0.00000 -0.00029 2.04007 R7 2.04429 -0.00006 0.00052 -0.00023 0.00033 2.04462 R8 5.12667 0.00016 -0.01733 0.00049 -0.01669 5.10999 R9 2.77834 0.00036 -0.00016 0.00008 -0.00012 2.77822 R10 2.06713 -0.00012 0.00048 -0.00014 0.00034 2.06746 R11 2.06685 -0.00004 -0.00003 0.00007 0.00004 2.06689 R12 4.81269 0.00004 0.01399 0.00848 0.02230 4.83499 R13 5.53983 -0.00006 -0.02807 -0.01440 -0.04249 5.49733 R14 2.04454 0.00006 -0.00062 0.00006 -0.00059 2.04395 R15 2.04430 -0.00015 0.00064 0.00002 0.00066 2.04497 R16 2.50849 -0.00032 -0.00023 0.00003 -0.00011 2.50838 R17 2.04436 -0.00016 0.00070 0.00002 0.00072 2.04508 R18 2.04760 0.00003 -0.00041 0.00001 -0.00027 2.04734 A1 2.15142 0.00003 0.00247 -0.00008 0.00257 2.15399 A2 2.15329 -0.00001 -0.00047 0.00014 -0.00044 2.15285 A3 1.99182 -0.00007 0.00941 0.00579 0.01519 2.00701 A4 1.97845 -0.00002 -0.00201 -0.00006 -0.00215 1.97631 A5 1.83781 -0.00001 -0.00843 -0.00516 -0.01336 1.82446 A6 2.15323 -0.00008 0.00002 0.00042 0.00033 2.15357 A7 2.15228 0.00008 -0.00065 -0.00026 -0.00085 2.15144 A8 1.58573 0.00000 -0.00458 0.00126 -0.00303 1.58271 A9 1.97764 0.00000 0.00062 -0.00016 0.00050 1.97814 A10 1.55063 0.00016 0.01251 0.00645 0.01877 1.56940 A11 2.16392 0.00012 -0.00049 0.00011 -0.00020 2.16373 A12 2.12011 0.00006 -0.00022 -0.00009 -0.00039 2.11971 A13 1.99904 -0.00017 0.00070 -0.00003 0.00058 1.99962 A14 2.16459 0.00000 -0.00093 0.00032 -0.00053 2.16406 A15 2.12110 0.00004 0.00069 -0.00015 0.00050 2.12160 A16 1.99743 -0.00003 0.00024 -0.00017 0.00003 1.99746 A17 1.97140 0.00010 -0.00177 -0.00002 -0.00195 1.96945 A18 2.15604 -0.00007 0.00202 0.00014 0.00247 2.15851 A19 2.15574 -0.00004 -0.00025 -0.00012 -0.00052 2.15523 A20 1.95734 0.00009 -0.01208 -0.00386 -0.01583 1.94151 A21 1.67252 0.00002 -0.00969 -0.00298 -0.01285 1.65967 A22 2.15508 -0.00003 -0.00027 -0.00007 -0.00058 2.15451 A23 2.15701 -0.00007 0.00222 0.00011 0.00279 2.15980 A24 1.97109 0.00010 -0.00195 -0.00003 -0.00221 1.96888 A25 2.38974 0.00018 0.01708 0.00751 0.02475 2.41448 A26 2.01520 0.00019 0.01432 0.00620 0.02071 2.03591 D1 -3.13428 0.00007 -0.00039 0.00098 0.00064 -3.13365 D2 -0.00597 0.00005 -0.00043 0.00093 0.00052 -0.00544 D3 -0.00119 0.00011 -0.00135 -0.00010 -0.00134 -0.00252 D4 3.12713 0.00009 -0.00140 -0.00015 -0.00145 3.12568 D5 -0.86958 0.00000 0.00077 -0.00050 0.00025 -0.86933 D6 2.25874 -0.00002 0.00072 -0.00056 0.00013 2.25887 D7 1.64636 0.00006 -0.00726 -0.00231 -0.00922 1.63714 D8 -2.22458 0.00003 -0.00251 -0.00220 -0.00484 -2.22942 D9 -3.12977 0.00004 0.00221 -0.00039 0.00193 -3.12784 D10 -0.00573 0.00012 0.00201 -0.00062 0.00144 -0.00428 D11 0.00331 -0.00003 0.00097 -0.00042 0.00057 0.00387 D12 3.12735 0.00005 0.00076 -0.00065 0.00008 3.12743 D13 1.59693 -0.00015 -0.00974 -0.00895 -0.01855 1.57838 D14 -1.56221 -0.00007 -0.00995 -0.00918 -0.01904 -1.58125 D15 -1.99647 -0.00006 -0.01382 -0.00592 -0.01993 -2.01641 D16 2.13363 0.00002 -0.01396 -0.00634 -0.02045 2.11318 D17 -0.77936 0.00002 -0.00664 0.00154 -0.00509 -0.78446 D18 2.37466 0.00004 -0.00660 0.00159 -0.00499 2.36967 D19 2.37868 -0.00006 -0.00644 0.00176 -0.00463 2.37406 D20 -0.75048 -0.00004 -0.00639 0.00181 -0.00452 -0.75500 D21 2.15815 0.00003 0.01813 0.00809 0.02618 2.18433 D22 2.05861 0.00001 0.01984 0.00933 0.02912 2.08773 D23 -0.98447 -0.00005 0.01833 0.00809 0.02637 -0.95810 D24 -1.08401 -0.00008 0.02003 0.00933 0.02931 -1.05470 D25 -3.13887 0.00008 0.00163 -0.00016 0.00147 -3.13741 D26 0.00337 0.00001 0.00219 -0.00003 0.00209 0.00546 D27 0.00158 -0.00001 0.00184 -0.00016 0.00168 0.00326 D28 -3.13935 -0.00008 0.00241 -0.00002 0.00230 -3.13705 D29 1.62293 0.00013 0.02344 0.01037 0.03394 1.65687 D30 1.68652 0.00015 0.01824 0.00816 0.02640 1.71292 D31 -1.51807 0.00007 0.02395 0.01049 0.03450 -1.48356 D32 -1.45448 0.00008 0.01875 0.00828 0.02696 -1.42751 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.050338 0.001800 NO RMS Displacement 0.016587 0.001200 NO Predicted change in Energy=-2.739938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900854 -1.502723 0.475131 2 6 0 -0.995921 1.572952 0.589833 3 6 0 -1.601123 0.752157 -0.270185 4 6 0 -1.824663 -0.679384 -0.020930 5 1 0 -1.072960 -2.554451 0.647890 6 1 0 -0.847593 2.625699 0.402296 7 1 0 -1.989120 1.113286 -1.227264 8 1 0 -2.823768 -1.034849 -0.288745 9 1 0 0.100762 -1.185242 0.736466 10 1 0 -0.612891 1.250268 1.548904 11 6 0 2.637398 -0.696478 -0.502070 12 1 0 1.967590 -1.383033 -1.001951 13 1 0 3.575683 -1.155725 -0.219645 14 6 0 2.342367 0.574958 -0.260532 15 1 0 3.016964 1.259713 0.236671 16 1 0 1.402932 1.037976 -0.537730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079281 0.000000 3 C 2.475956 1.334019 0.000000 4 C 1.333186 2.476462 1.470173 0.000000 5 H 1.079629 4.128531 3.472100 2.127970 0.000000 6 H 4.129408 1.079559 2.128426 3.472371 5.190864 7 H 3.305446 2.121222 1.094055 2.167015 4.219935 8 H 2.121323 3.303566 2.165316 1.093751 2.500362 9 H 1.082739 2.971843 2.768262 2.129977 1.805603 10 H 2.968984 1.081967 2.129272 2.767006 3.936925 11 C 3.758215 4.420811 4.485240 4.487959 4.305953 12 H 3.228632 4.478171 4.222586 3.979787 3.652278 13 H 4.543402 5.385210 5.517417 5.424954 4.931422 14 C 3.921281 3.586541 3.947482 4.358317 4.720476 15 H 4.799710 4.040555 4.673462 5.221859 5.607533 16 H 3.576097 2.704088 3.029459 3.692395 4.521202 6 7 8 9 10 6 H 0.000000 7 H 2.499189 0.000000 8 H 4.216920 2.488360 0.000000 9 H 3.941360 3.675197 3.102668 0.000000 10 H 1.805992 3.101593 3.672422 2.664783 0.000000 11 C 4.898969 5.020540 5.475796 2.864853 4.308212 12 H 5.095792 4.683794 4.856645 2.558566 4.483304 13 H 5.852465 6.093499 6.400965 3.604177 5.143998 14 C 3.849770 4.470587 5.411213 3.019454 3.530390 15 H 4.102213 5.217799 6.297240 3.838208 3.859779 16 H 2.910220 3.462246 4.714190 2.874356 2.909064 11 12 13 14 15 11 C 0.000000 12 H 1.081611 0.000000 13 H 1.082151 1.802674 0.000000 14 C 1.327378 2.126944 2.125559 0.000000 15 H 2.125205 3.101529 2.520860 1.082212 0.000000 16 H 2.129203 2.528957 3.103924 1.083403 1.803874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877117 -1.543434 0.411423 2 6 0 -1.150385 1.523662 0.426073 3 6 0 -1.614654 0.650077 -0.468863 4 6 0 -1.785726 -0.785728 -0.203149 5 1 0 -1.009509 -2.598984 0.595504 6 1 0 -1.040072 2.578533 0.224761 7 1 0 -1.916915 0.966309 -1.471655 8 1 0 -2.729675 -1.203611 -0.564571 9 1 0 0.072076 -1.163470 0.767770 10 1 0 -0.855351 1.245565 1.429203 11 6 0 2.696537 -0.559783 -0.209546 12 1 0 2.122292 -1.294739 -0.757236 13 1 0 3.622673 -0.958197 0.183632 14 6 0 2.308901 0.698028 -0.037551 15 1 0 2.888284 1.431399 0.508036 16 1 0 1.380859 1.100262 -0.425763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2918823 1.6707526 1.2916346 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9290742711 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001449 -0.000117 -0.004669 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.706910402219E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444174 -0.000117343 -0.000098980 2 6 -0.000143790 -0.000520054 -0.000147339 3 6 0.000005358 0.001089639 0.000215032 4 6 -0.000252226 -0.000373015 -0.000151782 5 1 -0.000164427 -0.000112962 -0.000054270 6 1 -0.000110252 0.000138299 -0.000018707 7 1 0.000113650 -0.000240871 0.000099246 8 1 0.000020214 0.000056831 0.000096932 9 1 -0.000018163 0.000092049 0.000205381 10 1 0.000037982 0.000176576 -0.000153748 11 6 0.000352722 0.000014879 0.000301204 12 1 -0.000349158 0.000190847 -0.000156936 13 1 -0.000129366 0.000255404 -0.000137156 14 6 0.000420275 0.000225413 0.000231836 15 1 -0.000115276 -0.000282920 -0.000060239 16 1 -0.000111718 -0.000592773 -0.000170473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089639 RMS 0.000271519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529823 RMS 0.000147618 Search for a local minimum. Step number 41 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 DE= -1.80D-05 DEPred=-2.74D-06 R= 6.58D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.0773D+00 3.6574D-01 Trust test= 6.58D+00 RLast= 1.22D-01 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 -1 0 0 -1 ITU= -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00027 0.00045 0.00081 0.00154 0.00942 Eigenvalues --- 0.01263 0.01712 0.01975 0.02164 0.02394 Eigenvalues --- 0.02611 0.02802 0.03065 0.03603 0.04187 Eigenvalues --- 0.05332 0.07009 0.11328 0.13101 0.14343 Eigenvalues --- 0.14945 0.15627 0.15910 0.16011 0.16145 Eigenvalues --- 0.16490 0.18704 0.20698 0.29639 0.34074 Eigenvalues --- 0.34463 0.34719 0.35198 0.35744 0.35877 Eigenvalues --- 0.36151 0.36332 0.38959 0.44499 0.62068 Eigenvalues --- 0.71454 0.79923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.67592272D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.63372 -3.60538 1.46795 0.00000 -0.49628 Iteration 1 RMS(Cart)= 0.04431004 RMS(Int)= 0.00202330 Iteration 2 RMS(Cart)= 0.00172612 RMS(Int)= 0.00079972 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00079970 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51936 0.00020 -0.00022 -0.00008 -0.00119 2.51817 R2 2.04020 0.00013 -0.00098 0.00006 -0.00092 2.03928 R3 2.04608 0.00011 0.00160 0.00117 0.00290 2.04898 R4 6.10123 -0.00013 0.08234 0.02146 0.10287 6.20410 R5 2.52093 -0.00053 0.00040 -0.00008 0.00020 2.52113 R6 2.04007 0.00012 -0.00052 0.00002 -0.00050 2.03957 R7 2.04462 -0.00012 0.00044 0.00007 0.00084 2.04546 R8 5.10999 0.00022 -0.02988 -0.02278 -0.05157 5.05842 R9 2.77822 0.00038 -0.00016 -0.00025 -0.00093 2.77729 R10 2.06746 -0.00021 0.00051 -0.00005 0.00047 2.06793 R11 2.06689 -0.00006 0.00012 0.00003 0.00015 2.06704 R12 4.83499 0.00007 0.04865 0.05676 0.10569 4.94068 R13 5.49733 -0.00007 -0.09013 -0.00647 -0.09697 5.40036 R14 2.04395 0.00018 -0.00110 0.00033 -0.00073 2.04322 R15 2.04497 -0.00026 0.00127 -0.00016 0.00110 2.04607 R16 2.50838 -0.00039 -0.00009 -0.00039 0.00034 2.50872 R17 2.04508 -0.00028 0.00136 -0.00018 0.00118 2.04626 R18 2.04734 0.00011 -0.00038 0.00000 0.00052 2.04785 A1 2.15399 -0.00012 0.00483 -0.00164 0.00327 2.15726 A2 2.15285 0.00001 -0.00078 0.00126 0.00024 2.15309 A3 2.00701 -0.00008 0.03362 -0.00670 0.02569 2.03269 A4 1.97631 0.00011 -0.00408 0.00038 -0.00357 1.97274 A5 1.82446 0.00012 -0.02869 -0.00749 -0.03552 1.78894 A6 2.15357 -0.00012 0.00091 -0.00002 0.00032 2.15388 A7 2.15144 0.00015 -0.00177 0.00024 -0.00097 2.15047 A8 1.58271 0.00004 -0.00438 -0.02120 -0.02404 1.55866 A9 1.97814 -0.00002 0.00085 -0.00022 0.00063 1.97878 A10 1.56940 0.00012 0.03994 0.01526 0.05452 1.62392 A11 2.16373 0.00012 -0.00026 -0.00038 0.00015 2.16388 A12 2.11971 0.00011 -0.00079 0.00035 -0.00083 2.11888 A13 1.99962 -0.00023 0.00104 0.00002 0.00066 2.00028 A14 2.16406 0.00000 -0.00071 -0.00014 -0.00147 2.16259 A15 2.12160 0.00002 0.00080 0.00006 0.00117 2.12277 A16 1.99746 -0.00002 -0.00010 0.00008 0.00029 1.99775 A17 1.96945 0.00020 -0.00379 0.00082 -0.00422 1.96523 A18 2.15851 -0.00013 0.00499 -0.00124 0.00626 2.16477 A19 2.15523 -0.00006 -0.00120 0.00042 -0.00204 2.15319 A20 1.94151 0.00015 -0.03277 -0.01789 -0.05033 1.89117 A21 1.65967 0.00010 -0.02642 -0.02063 -0.04676 1.61291 A22 2.15451 -0.00006 -0.00135 0.00080 -0.00225 2.15226 A23 2.15980 -0.00014 0.00570 -0.00182 0.00727 2.16707 A24 1.96888 0.00020 -0.00435 0.00103 -0.00502 1.96386 A25 2.41448 0.00018 0.05286 0.00913 0.06202 2.47650 A26 2.03591 0.00020 0.04436 0.00729 0.05272 2.08863 D1 -3.13365 0.00007 0.00193 -0.00037 0.00212 -3.13152 D2 -0.00544 0.00004 0.00168 -0.00018 0.00175 -0.00369 D3 -0.00252 0.00015 -0.00233 -0.00142 -0.00382 -0.00634 D4 3.12568 0.00013 -0.00258 -0.00123 -0.00419 3.12149 D5 -0.86933 0.00002 0.00098 -0.02306 -0.02135 -0.89068 D6 2.25887 0.00000 0.00073 -0.02287 -0.02172 2.23715 D7 1.63714 0.00013 -0.01934 0.00732 -0.01122 1.62593 D8 -2.22942 0.00000 -0.01074 -0.00863 -0.01867 -2.24809 D9 -3.12784 0.00000 0.00328 0.00023 0.00382 -3.12402 D10 -0.00428 0.00010 0.00232 0.00030 0.00288 -0.00141 D11 0.00387 -0.00004 0.00070 0.00062 0.00111 0.00499 D12 3.12743 0.00005 -0.00026 0.00068 0.00017 3.12760 D13 1.57838 -0.00016 -0.04169 -0.00407 -0.04565 1.53273 D14 -1.58125 -0.00007 -0.04266 -0.00400 -0.04659 -1.62784 D15 -2.01641 -0.00011 -0.04228 -0.03589 -0.07955 -2.09596 D16 2.11318 0.00001 -0.04355 -0.03595 -0.08005 2.03313 D17 -0.78446 0.00003 -0.00935 0.00443 -0.00507 -0.78953 D18 2.36967 0.00005 -0.00912 0.00425 -0.00473 2.36494 D19 2.37406 -0.00006 -0.00843 0.00436 -0.00417 2.36989 D20 -0.75500 -0.00004 -0.00820 0.00418 -0.00383 -0.75883 D21 2.18433 0.00003 0.05593 0.01450 0.07017 2.25450 D22 2.08773 0.00002 0.06252 0.01309 0.07515 2.16288 D23 -0.95810 -0.00009 0.05627 0.01427 0.07023 -0.88787 D24 -1.05470 -0.00010 0.06287 0.01286 0.07521 -0.97949 D25 -3.13741 0.00009 0.00260 -0.00002 0.00253 -3.13488 D26 0.00546 -0.00002 0.00379 -0.00011 0.00319 0.00865 D27 0.00326 -0.00004 0.00299 -0.00028 0.00260 0.00586 D28 -3.13705 -0.00015 0.00417 -0.00037 0.00326 -3.13380 D29 1.65687 0.00018 0.07233 0.04417 0.11758 1.77445 D30 1.71292 0.00020 0.05632 0.02973 0.08560 1.79852 D31 -1.48356 0.00008 0.07340 0.04409 0.11817 -1.36539 D32 -1.42751 0.00010 0.05739 0.02965 0.08619 -1.34132 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.151639 0.001800 NO RMS Displacement 0.044681 0.001200 NO Predicted change in Energy=-6.524359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885333 -1.477065 0.472344 2 6 0 -1.014295 1.596653 0.588393 3 6 0 -1.611412 0.768378 -0.270272 4 6 0 -1.820203 -0.664553 -0.019135 5 1 0 -1.041239 -2.530597 0.646443 6 1 0 -0.879751 2.651022 0.401097 7 1 0 -2.004026 1.125203 -1.227366 8 1 0 -2.817232 -1.029867 -0.281710 9 1 0 0.116804 -1.149130 0.724982 10 1 0 -0.626896 1.277997 1.547556 11 6 0 2.667947 -0.720523 -0.520247 12 1 0 2.032306 -1.429679 -1.032209 13 1 0 3.631595 -1.138972 -0.258336 14 6 0 2.313656 0.527955 -0.240619 15 1 0 2.962169 1.230571 0.267608 16 1 0 1.350712 0.957732 -0.490389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.078610 0.000000 3 C 2.474002 1.334126 0.000000 4 C 1.332557 2.476212 1.469679 0.000000 5 H 1.079142 4.127746 3.471124 2.128826 0.000000 6 H 4.128706 1.079295 2.128476 3.471899 5.189937 7 H 3.303375 2.121040 1.094303 2.167219 4.219359 8 H 2.121512 3.302464 2.165137 1.093831 2.503559 9 H 1.084273 2.972771 2.766604 2.130850 1.804351 10 H 2.968710 1.082411 2.129197 2.766226 3.935617 11 C 3.766084 4.489687 4.537866 4.516385 4.289008 12 H 3.283069 4.589860 4.323041 4.056299 3.671045 13 H 4.588119 5.457553 5.579180 5.477627 4.958893 14 C 3.842129 3.592302 3.932536 4.308123 4.625683 15 H 4.709191 4.006144 4.628237 5.152165 5.506104 16 H 3.443107 2.676798 2.976320 3.592853 4.379755 6 7 8 9 10 6 H 0.000000 7 H 2.498801 0.000000 8 H 4.215329 2.489959 0.000000 9 H 3.941977 3.671808 3.104226 0.000000 10 H 1.806516 3.101617 3.670153 2.668458 0.000000 11 C 4.980196 5.072874 5.499070 2.870997 4.373314 12 H 5.214074 4.780950 4.923526 2.614493 4.588905 13 H 5.928841 6.150262 6.449792 3.649763 5.218978 14 C 3.888067 4.469088 5.362323 2.927654 3.522354 15 H 4.098274 5.187402 6.229992 3.737415 3.810761 16 H 2.938868 3.438815 4.622321 2.727365 2.857747 11 12 13 14 15 11 C 0.000000 12 H 1.081225 0.000000 13 H 1.082735 1.800310 0.000000 14 C 1.327558 2.130282 2.125070 0.000000 15 H 2.124630 3.103402 2.517833 1.082836 0.000000 16 H 2.133668 2.541234 3.106838 1.083676 1.801609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816256 -1.539786 0.421896 2 6 0 -1.214963 1.512872 0.409493 3 6 0 -1.643974 0.611836 -0.475930 4 6 0 -1.757483 -0.826298 -0.195142 5 1 0 -0.900945 -2.597647 0.617609 6 1 0 -1.150078 2.569328 0.198385 7 1 0 -1.959401 0.906040 -1.481638 8 1 0 -2.686012 -1.284701 -0.547516 9 1 0 0.121550 -1.118434 0.766321 10 1 0 -0.908135 1.256277 1.415291 11 6 0 2.747258 -0.503041 -0.218348 12 1 0 2.232584 -1.279152 -0.767720 13 1 0 3.708686 -0.828025 0.158955 14 6 0 2.261110 0.716941 -0.024146 15 1 0 2.789489 1.487564 0.523112 16 1 0 1.298115 1.053606 -0.389731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3280643 1.6618341 1.2894866 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9613237288 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.004104 0.000337 -0.013103 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.706663663970E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001851818 -0.000446529 0.000023912 2 6 -0.000283279 -0.000787923 0.000102992 3 6 -0.000091342 0.001717842 0.000093256 4 6 -0.000647804 -0.000316720 -0.000333784 5 1 -0.000453941 -0.000275235 0.000020937 6 1 0.000014300 0.000210236 -0.000077073 7 1 0.000118070 -0.000314619 0.000162259 8 1 0.000047029 0.000053123 0.000169254 9 1 -0.000675865 0.000006857 0.000180443 10 1 -0.000030017 0.000301166 -0.000308394 11 6 0.000556743 0.000271257 0.000467663 12 1 -0.000748099 0.000489016 -0.000108870 13 1 -0.000216392 0.000404324 -0.000197416 14 6 0.000672397 0.000241262 0.000419678 15 1 -0.000147118 -0.000458774 -0.000097068 16 1 0.000033499 -0.001095282 -0.000517789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851818 RMS 0.000524026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933922 RMS 0.000277131 Search for a local minimum. Step number 42 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 DE= -2.47D-05 DEPred=-6.52D-06 R= 3.78D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 1.0773D+00 1.0945D+00 Trust test= 3.78D+00 RLast= 3.65D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 -1 0 0 ITU= -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00034 0.00048 0.00084 0.00207 0.00908 Eigenvalues --- 0.01305 0.01714 0.01941 0.02147 0.02392 Eigenvalues --- 0.02617 0.02774 0.03045 0.03531 0.04204 Eigenvalues --- 0.05804 0.06970 0.11517 0.12493 0.14421 Eigenvalues --- 0.14841 0.15612 0.15915 0.16009 0.16130 Eigenvalues --- 0.16544 0.19029 0.20370 0.28710 0.34100 Eigenvalues --- 0.34338 0.34709 0.35193 0.35734 0.35877 Eigenvalues --- 0.36125 0.36317 0.38945 0.43733 0.62212 Eigenvalues --- 0.71576 0.80545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-9.02131486D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23356 -0.45547 -1.45844 1.23563 0.44473 Iteration 1 RMS(Cart)= 0.01375388 RMS(Int)= 0.00077843 Iteration 2 RMS(Cart)= 0.00006552 RMS(Int)= 0.00077585 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00077585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51817 0.00077 0.00008 0.00113 0.00204 2.52020 R2 2.03928 0.00034 0.00088 -0.00005 0.00083 2.04011 R3 2.04898 -0.00045 -0.00078 -0.00001 -0.00077 2.04821 R4 6.20410 -0.00033 0.00268 0.00863 0.01163 6.21573 R5 2.52113 -0.00066 -0.00103 0.00047 -0.00060 2.52053 R6 2.03957 0.00022 0.00084 -0.00004 0.00080 2.04037 R7 2.04546 -0.00031 -0.00097 -0.00021 -0.00155 2.04391 R8 5.05842 0.00045 0.05075 0.00711 0.05705 5.11547 R9 2.77729 0.00071 0.00127 0.00003 0.00189 2.77918 R10 2.06793 -0.00029 -0.00082 0.00054 -0.00028 2.06766 R11 2.06704 -0.00010 -0.00007 0.00020 0.00013 2.06717 R12 4.94068 0.00017 -0.03507 0.03907 0.00391 4.94458 R13 5.40036 -0.00007 0.03604 -0.01012 0.02641 5.42677 R14 2.04322 0.00028 0.00098 -0.00039 0.00063 2.04385 R15 2.04607 -0.00040 -0.00137 0.00033 -0.00104 2.04503 R16 2.50872 -0.00093 0.00038 -0.00103 -0.00128 2.50745 R17 2.04626 -0.00043 -0.00149 0.00039 -0.00110 2.04517 R18 2.04785 0.00007 0.00071 -0.00127 -0.00130 2.04655 A1 2.15726 -0.00024 -0.00391 0.00052 -0.00352 2.15374 A2 2.15309 -0.00005 0.00116 0.00036 0.00198 2.15507 A3 2.03269 -0.00025 0.00431 -0.00311 0.00201 2.03470 A4 1.97274 0.00030 0.00277 -0.00089 0.00159 1.97433 A5 1.78894 0.00042 0.01672 -0.01026 0.00597 1.79491 A6 2.15388 -0.00018 -0.00092 0.00065 0.00031 2.15420 A7 2.15047 0.00022 0.00176 -0.00054 0.00045 2.15091 A8 1.55866 0.00018 0.01533 -0.00184 0.01223 1.57089 A9 1.97878 -0.00004 -0.00084 -0.00011 -0.00075 1.97802 A10 1.62392 0.00001 -0.01196 0.01113 -0.00055 1.62338 A11 2.16388 0.00009 0.00087 0.00017 -0.00004 2.16384 A12 2.11888 0.00018 0.00170 -0.00082 0.00143 2.12032 A13 2.00028 -0.00027 -0.00253 0.00063 -0.00136 1.99892 A14 2.16259 -0.00002 0.00149 0.00102 0.00309 2.16568 A15 2.12277 0.00000 -0.00021 -0.00087 -0.00137 2.12141 A16 1.99775 0.00002 -0.00128 -0.00015 -0.00172 1.99603 A17 1.96523 0.00032 0.00410 0.00014 0.00534 1.97057 A18 2.16477 -0.00020 -0.00503 -0.00075 -0.00796 2.15681 A19 2.15319 -0.00012 0.00093 0.00060 0.00262 2.15581 A20 1.89117 0.00034 0.01611 -0.00482 0.01120 1.90237 A21 1.61291 0.00036 0.01992 -0.00781 0.01193 1.62483 A22 2.15226 -0.00009 0.00094 0.00122 0.00364 2.15590 A23 2.16707 -0.00025 -0.00515 -0.00173 -0.00984 2.15723 A24 1.96386 0.00034 0.00421 0.00050 0.00620 1.97006 A25 2.47650 0.00018 -0.01000 0.00236 -0.00799 2.46851 A26 2.08863 0.00024 -0.00582 0.00151 -0.00537 2.08326 D1 -3.13152 0.00007 0.00040 0.00069 0.00057 -3.13095 D2 -0.00369 0.00003 0.00090 0.00081 0.00153 -0.00216 D3 -0.00634 0.00023 0.00534 -0.00037 0.00493 -0.00141 D4 3.12149 0.00019 0.00583 -0.00025 0.00589 3.12738 D5 -0.89068 0.00018 0.02887 -0.01972 0.00896 -0.88173 D6 2.23715 0.00014 0.02937 -0.01960 0.00992 2.24707 D7 1.62593 0.00019 0.00341 0.00753 0.01022 1.63615 D8 -2.24809 0.00004 0.01829 -0.00466 0.01294 -2.23515 D9 -3.12402 -0.00009 -0.00002 -0.00009 -0.00022 -3.12424 D10 -0.00141 0.00007 0.00309 -0.00129 0.00169 0.00028 D11 0.00499 -0.00009 0.00081 -0.00067 0.00046 0.00545 D12 3.12760 0.00007 0.00392 -0.00186 0.00237 3.12997 D13 1.53273 -0.00021 0.00422 -0.01223 -0.00766 1.52507 D14 -1.62784 -0.00005 0.00733 -0.01343 -0.00575 -1.63359 D15 -2.09596 -0.00024 0.02092 -0.01526 0.00774 -2.08823 D16 2.03313 -0.00006 0.02236 -0.01603 0.00671 2.03984 D17 -0.78953 0.00009 -0.01580 0.02007 0.00475 -0.78478 D18 2.36494 0.00013 -0.01627 0.01997 0.00385 2.36879 D19 2.36989 -0.00006 -0.01875 0.02121 0.00293 2.37282 D20 -0.75883 -0.00003 -0.01921 0.02110 0.00203 -0.75680 D21 2.25450 -0.00004 -0.01756 0.00311 -0.01395 2.24055 D22 2.16288 -0.00003 -0.01458 0.00278 -0.01082 2.15206 D23 -0.88787 -0.00024 -0.01803 0.00328 -0.01432 -0.90219 D24 -0.97949 -0.00022 -0.01506 0.00295 -0.01120 -0.99069 D25 -3.13488 0.00012 -0.00344 0.00033 -0.00263 -3.13751 D26 0.00865 -0.00010 -0.00549 0.00193 -0.00254 0.00611 D27 0.00586 -0.00010 -0.00396 0.00052 -0.00305 0.00281 D28 -3.13380 -0.00032 -0.00601 0.00212 -0.00296 -3.13675 D29 1.77445 0.00031 -0.01785 0.01329 -0.00545 1.76900 D30 1.79852 0.00030 -0.00971 0.00663 -0.00221 1.79631 D31 -1.36539 0.00011 -0.01970 0.01473 -0.00536 -1.37076 D32 -1.34132 0.00010 -0.01157 0.00808 -0.00212 -1.34345 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.049258 0.001800 NO RMS Displacement 0.013763 0.001200 NO Predicted change in Energy=-3.646973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890768 -1.479764 0.469801 2 6 0 -1.021292 1.597045 0.584593 3 6 0 -1.626042 0.768536 -0.267987 4 6 0 -1.829231 -0.666022 -0.015680 5 1 0 -1.049142 -2.533706 0.641908 6 1 0 -0.890594 2.652269 0.396949 7 1 0 -2.028812 1.123603 -1.221340 8 1 0 -2.827712 -1.032257 -0.271650 9 1 0 0.111608 -1.153308 0.721666 10 1 0 -0.622438 1.278915 1.538297 11 6 0 2.680048 -0.718969 -0.517815 12 1 0 2.033899 -1.416012 -1.033947 13 1 0 3.637517 -1.148599 -0.253637 14 6 0 2.336168 0.531838 -0.238804 15 1 0 2.984814 1.229736 0.274493 16 1 0 1.376778 0.961821 -0.498708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.081716 0.000000 3 C 2.477865 1.333808 0.000000 4 C 1.333635 2.476806 1.470681 0.000000 5 H 1.079582 4.131243 3.473547 2.128193 0.000000 6 H 4.132675 1.079717 2.128726 3.473090 5.194177 7 H 3.306453 2.121471 1.094156 2.167074 4.219877 8 H 2.121737 3.302959 2.164920 1.093898 2.500450 9 H 1.083867 2.977700 2.773505 2.132600 1.805325 10 H 2.970521 1.081592 2.128467 2.766581 3.939754 11 C 3.782185 4.503237 4.562620 4.537460 4.306401 12 H 3.289225 4.586107 4.330602 4.064864 3.682780 13 H 4.597651 5.472266 5.601845 5.493163 4.968430 14 C 3.868046 3.617345 3.969381 4.339954 4.651187 15 H 4.732830 4.034843 4.665511 5.182001 5.529132 16 H 3.470031 2.706989 3.017867 3.627903 4.405088 6 7 8 9 10 6 H 0.000000 7 H 2.500243 0.000000 8 H 4.216062 2.487546 0.000000 9 H 3.948704 3.679810 3.104985 0.000000 10 H 1.805736 3.101226 3.671601 2.668598 0.000000 11 C 4.995150 5.105232 5.522153 2.884762 4.373277 12 H 5.210665 4.794829 4.935952 2.616562 4.575499 13 H 5.947575 6.181152 6.466301 3.658316 5.220256 14 C 3.913106 4.513160 5.395659 2.951422 3.531226 15 H 4.130058 5.233090 6.261018 3.759545 3.822550 16 H 2.966613 3.485171 4.658931 2.750225 2.871725 11 12 13 14 15 11 C 0.000000 12 H 1.081559 0.000000 13 H 1.082182 1.803326 0.000000 14 C 1.326884 2.125498 2.125465 0.000000 15 H 2.125579 3.101006 2.522186 1.082256 0.000000 16 H 2.126954 2.524357 3.102398 1.082989 1.804272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824639 -1.541309 0.418238 2 6 0 -1.216608 1.515359 0.407459 3 6 0 -1.657422 0.615563 -0.472936 4 6 0 -1.768980 -0.823609 -0.191442 5 1 0 -0.914196 -2.599774 0.610921 6 1 0 -1.152922 2.572330 0.196404 7 1 0 -1.983634 0.909001 -1.475262 8 1 0 -2.701286 -1.280004 -0.536583 9 1 0 0.115202 -1.124317 0.761143 10 1 0 -0.897320 1.258389 1.408390 11 6 0 2.757405 -0.507975 -0.219030 12 1 0 2.228941 -1.271127 -0.774093 13 1 0 3.712955 -0.847534 0.158782 14 6 0 2.285061 0.716358 -0.022767 15 1 0 2.816233 1.480496 0.529707 16 1 0 1.327122 1.056222 -0.396544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3249833 1.6429765 1.2768633 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7784014109 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000381 -0.000348 0.001125 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.706323922334E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478340 0.000440981 -0.000312675 2 6 -0.000168604 -0.000325788 -0.000082653 3 6 0.000020990 0.000542324 0.000078654 4 6 0.000285015 -0.000463825 0.000074353 5 1 -0.000246198 -0.000114188 0.000013920 6 1 -0.000032868 0.000031584 -0.000099527 7 1 0.000072839 -0.000211698 0.000190788 8 1 0.000126476 0.000009965 0.000086399 9 1 -0.000629381 0.000066681 -0.000035549 10 1 0.000081877 0.000162301 0.000070270 11 6 0.000616260 -0.000596635 0.000172089 12 1 -0.000289172 0.000013513 -0.000139954 13 1 -0.000168178 0.000222414 -0.000151913 14 6 0.000311295 0.000716532 0.000486242 15 1 -0.000120618 -0.000321934 -0.000120823 16 1 -0.000338073 -0.000172228 -0.000229620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716532 RMS 0.000290352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610331 RMS 0.000158668 Search for a local minimum. Step number 43 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 DE= -3.40D-05 DEPred=-3.65D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 1.8119D+00 2.4123D-01 Trust test= 9.32D-01 RLast= 8.04D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 -1 0 ITU= 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00024 0.00041 0.00079 0.00181 0.00783 Eigenvalues --- 0.01258 0.01637 0.01836 0.02141 0.02381 Eigenvalues --- 0.02601 0.02731 0.02879 0.03404 0.03687 Eigenvalues --- 0.04502 0.06855 0.11082 0.11906 0.14527 Eigenvalues --- 0.14929 0.15398 0.15791 0.15962 0.16035 Eigenvalues --- 0.16145 0.16720 0.19651 0.28535 0.33552 Eigenvalues --- 0.34286 0.34698 0.35106 0.35228 0.35879 Eigenvalues --- 0.35940 0.36178 0.37240 0.40178 0.63123 Eigenvalues --- 0.72335 0.84284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-4.84857606D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10231 1.20138 -3.00290 -0.14337 1.84257 Iteration 1 RMS(Cart)= 0.02294607 RMS(Int)= 0.00096936 Iteration 2 RMS(Cart)= 0.00035735 RMS(Int)= 0.00091880 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00091880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52020 -0.00061 -0.00067 -0.00005 0.00028 2.52048 R2 2.04011 0.00015 0.00088 0.00010 0.00097 2.04109 R3 2.04821 -0.00047 0.00073 -0.00281 -0.00203 2.04618 R4 6.21573 -0.00015 0.05602 0.00410 0.06043 6.27616 R5 2.52053 -0.00028 -0.00117 0.00056 -0.00071 2.51983 R6 2.04037 0.00004 0.00080 -0.00020 0.00061 2.04098 R7 2.04391 0.00004 -0.00072 0.00034 -0.00080 2.04311 R8 5.11547 0.00005 0.02684 0.00582 0.03180 5.14726 R9 2.77918 0.00006 0.00064 -0.00019 0.00120 2.78038 R10 2.06766 -0.00026 -0.00084 0.00013 -0.00071 2.06695 R11 2.06717 -0.00014 0.00005 -0.00014 -0.00009 2.06708 R12 4.94458 0.00014 0.04328 0.01070 0.05382 4.99840 R13 5.42677 -0.00002 -0.00240 -0.01538 -0.01721 5.40957 R14 2.04385 0.00023 0.00113 -0.00045 0.00076 2.04461 R15 2.04503 -0.00027 -0.00127 0.00011 -0.00117 2.04386 R16 2.50745 0.00038 0.00081 -0.00006 0.00005 2.50750 R17 2.04517 -0.00034 -0.00140 0.00005 -0.00134 2.04383 R18 2.04655 0.00033 0.00153 -0.00050 0.00017 2.04672 A1 2.15374 -0.00015 -0.00451 0.00145 -0.00325 2.15049 A2 2.15507 -0.00011 0.00220 -0.00181 0.00092 2.15599 A3 2.03470 0.00011 0.00946 0.00502 0.01507 2.04977 A4 1.97433 0.00026 0.00229 0.00038 0.00235 1.97668 A5 1.79491 0.00004 -0.00085 -0.00711 -0.00833 1.78658 A6 2.15420 -0.00014 -0.00104 -0.00059 -0.00077 2.15343 A7 2.15091 0.00020 0.00203 0.00053 0.00151 2.15242 A8 1.57089 -0.00002 -0.00364 0.00486 0.00001 1.57090 A9 1.97802 -0.00006 -0.00100 0.00005 -0.00074 1.97729 A10 1.62338 0.00006 0.01788 0.00568 0.02377 1.64714 A11 2.16384 0.00018 0.00139 0.00032 0.00033 2.16417 A12 2.12032 0.00005 0.00148 -0.00058 0.00160 2.12191 A13 1.99892 -0.00022 -0.00283 0.00024 -0.00191 1.99701 A14 2.16568 0.00007 0.00108 0.00026 0.00206 2.16774 A15 2.12141 -0.00008 0.00012 -0.00068 -0.00092 2.12049 A16 1.99603 0.00002 -0.00119 0.00041 -0.00115 1.99489 A17 1.97057 0.00016 0.00299 -0.00025 0.00390 1.97447 A18 2.15681 -0.00015 -0.00275 -0.00019 -0.00527 2.15154 A19 2.15581 -0.00001 -0.00024 0.00044 0.00136 2.15717 A20 1.90237 0.00011 -0.01221 -0.00117 -0.01337 1.88900 A21 1.62483 0.00014 -0.00907 -0.00174 -0.01069 1.61414 A22 2.15590 -0.00006 -0.00028 0.00022 0.00158 2.15747 A23 2.15723 -0.00015 -0.00244 -0.00022 -0.00593 2.15130 A24 1.97006 0.00021 0.00272 0.00000 0.00436 1.97441 A25 2.46851 -0.00002 0.01817 0.00507 0.02241 2.49092 A26 2.08326 -0.00002 0.01868 0.00400 0.02141 2.10468 D1 -3.13095 -0.00005 0.00182 -0.00058 0.00076 -3.13019 D2 -0.00216 -0.00004 0.00218 -0.00162 0.00048 -0.00169 D3 -0.00141 0.00006 0.00385 0.00116 0.00504 0.00362 D4 3.12738 0.00006 0.00422 0.00012 0.00475 3.13213 D5 -0.88173 -0.00002 0.00668 -0.00452 0.00181 -0.87992 D6 2.24707 -0.00001 0.00705 -0.00556 0.00152 2.24858 D7 1.63615 0.00007 0.00617 0.00140 0.00673 1.64288 D8 -2.23515 -0.00001 0.00693 0.00086 0.00724 -2.22791 D9 -3.12424 -0.00005 0.00100 -0.00194 -0.00099 -3.12523 D10 0.00028 -0.00001 0.00398 -0.00302 0.00086 0.00114 D11 0.00545 -0.00003 0.00108 -0.00213 -0.00066 0.00479 D12 3.12997 0.00001 0.00405 -0.00321 0.00119 3.13117 D13 1.52507 -0.00010 -0.01801 -0.01194 -0.02946 1.49562 D14 -1.63359 -0.00006 -0.01504 -0.01302 -0.02761 -1.66120 D15 -2.08823 -0.00001 -0.03236 -0.00299 -0.03282 -2.12105 D16 2.03984 0.00013 -0.03079 -0.00291 -0.03307 2.00678 D17 -0.78478 -0.00002 -0.01227 0.00922 -0.00252 -0.78730 D18 2.36879 -0.00002 -0.01261 0.01019 -0.00225 2.36654 D19 2.37282 -0.00005 -0.01509 0.01024 -0.00428 2.36854 D20 -0.75680 -0.00006 -0.01544 0.01122 -0.00401 -0.76081 D21 2.24055 0.00004 0.01641 0.00459 0.02210 2.26265 D22 2.15206 0.00015 0.02066 0.00690 0.02879 2.18085 D23 -0.90219 -0.00005 0.01570 0.00479 0.02145 -0.88074 D24 -0.99069 0.00006 0.01995 0.00710 0.02814 -0.96254 D25 -3.13751 0.00010 -0.00321 0.00061 -0.00180 -3.13931 D26 0.00611 0.00005 -0.00540 0.00009 -0.00368 0.00243 D27 0.00281 -0.00001 -0.00399 0.00083 -0.00252 0.00029 D28 -3.13675 -0.00005 -0.00618 0.00031 -0.00439 -3.14115 D29 1.76900 0.00008 0.05484 0.00509 0.05900 1.82801 D30 1.79631 0.00016 0.04086 0.00419 0.04607 1.84238 D31 -1.37076 0.00004 0.05286 0.00463 0.05731 -1.31345 D32 -1.34345 0.00012 0.03888 0.00372 0.04438 -1.29907 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.066791 0.001800 NO RMS Displacement 0.023106 0.001200 NO Predicted change in Energy=-1.764844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887496 -1.469885 0.464793 2 6 0 -1.037795 1.609563 0.579413 3 6 0 -1.644732 0.775730 -0.265807 4 6 0 -1.835476 -0.660534 -0.009825 5 1 0 -1.042109 -2.524857 0.637247 6 1 0 -0.916068 2.665480 0.387830 7 1 0 -2.058208 1.124442 -1.216490 8 1 0 -2.834782 -1.032428 -0.253946 9 1 0 0.114152 -1.139045 0.709104 10 1 0 -0.627572 1.297464 1.529799 11 6 0 2.706798 -0.728526 -0.525619 12 1 0 2.066191 -1.422833 -1.053068 13 1 0 3.670807 -1.148390 -0.272278 14 6 0 2.343915 0.511656 -0.224029 15 1 0 2.980432 1.210811 0.301108 16 1 0 1.376746 0.926476 -0.480092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.085243 0.000000 3 C 2.479914 1.333435 0.000000 4 C 1.333783 2.477264 1.471314 0.000000 5 H 1.080097 4.134826 3.474555 2.126930 0.000000 6 H 4.136180 1.080038 2.128226 3.473588 5.197854 7 H 3.305724 2.121757 1.093782 2.166054 4.217366 8 H 2.121291 3.302085 2.164669 1.093852 2.497047 9 H 1.082794 2.983060 2.776777 2.132341 1.806261 10 H 2.976579 1.081167 2.128620 2.768255 3.946977 11 C 3.801247 4.550794 4.611518 4.571970 4.316638 12 H 3.321202 4.636286 4.384565 4.110043 3.705826 13 H 4.628689 5.522917 5.653073 5.534079 4.993343 14 C 3.852662 3.645117 3.997597 4.345943 4.628970 15 H 4.708907 4.047543 4.680047 5.176059 5.499914 16 H 3.429599 2.723815 3.032816 3.613603 4.360161 6 7 8 9 10 6 H 0.000000 7 H 2.500624 0.000000 8 H 4.215194 2.486291 0.000000 9 H 3.954615 3.681091 3.104037 0.000000 10 H 1.805212 3.101412 3.671773 2.675869 0.000000 11 C 5.047655 5.159077 5.556551 2.900841 4.409921 12 H 5.261593 4.850359 4.981018 2.645040 4.618179 13 H 6.001731 6.235296 6.506648 3.689579 5.263625 14 C 3.954847 4.554028 5.404071 2.927011 3.538806 15 H 4.160084 5.262933 6.257549 3.728787 3.812465 16 H 3.005731 3.518577 4.650313 2.697167 2.862619 11 12 13 14 15 11 C 0.000000 12 H 1.081962 0.000000 13 H 1.081565 1.805477 0.000000 14 C 1.326910 2.122895 2.125729 0.000000 15 H 2.125884 3.099309 2.524127 1.081546 0.000000 16 H 2.123709 2.514536 3.100157 1.083078 1.806358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803315 -1.539625 0.419078 2 6 0 -1.249741 1.513059 0.395605 3 6 0 -1.683681 0.599918 -0.473830 4 6 0 -1.766529 -0.839809 -0.182132 5 1 0 -0.876880 -2.599000 0.616370 6 1 0 -1.206793 2.569638 0.175882 7 1 0 -2.024526 0.878805 -1.475033 8 1 0 -2.695503 -1.313324 -0.512743 9 1 0 0.131763 -1.106723 0.751743 10 1 0 -0.915480 1.270276 1.394728 11 6 0 2.791462 -0.485170 -0.225269 12 1 0 2.277550 -1.253310 -0.787851 13 1 0 3.757910 -0.802507 0.142233 14 6 0 2.285243 0.722686 -0.011921 15 1 0 2.794902 1.495186 0.547751 16 1 0 1.316423 1.034618 -0.382253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3432882 1.6204886 1.2637651 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6267942127 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001786 -0.000105 -0.005033 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.706108130451E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388953 0.000459840 -0.000250217 2 6 -0.000016477 0.000156643 -0.000102066 3 6 0.000082610 -0.000400236 0.000079526 4 6 0.000380852 -0.000189543 0.000068128 5 1 0.000009175 0.000030227 0.000011731 6 1 -0.000047287 -0.000048980 -0.000067957 7 1 0.000002835 -0.000013248 0.000083370 8 1 0.000085957 -0.000011109 0.000005110 9 1 -0.000156756 0.000084585 -0.000074314 10 1 0.000103370 0.000028169 0.000217928 11 6 0.000286304 -0.000558242 -0.000010298 12 1 0.000085861 -0.000218732 -0.000102749 13 1 -0.000072890 0.000025908 -0.000059697 14 6 0.000056534 0.000465699 0.000196820 15 1 -0.000052874 -0.000100991 -0.000052246 16 1 -0.000358261 0.000290012 0.000056932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558242 RMS 0.000198959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702397 RMS 0.000145187 Search for a local minimum. Step number 44 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 DE= -2.16D-05 DEPred=-1.76D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.8119D+00 4.9829D-01 Trust test= 1.22D+00 RLast= 1.66D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 -1 ITU= 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00024 0.00041 0.00077 0.00189 0.00817 Eigenvalues --- 0.01241 0.01579 0.01822 0.02133 0.02391 Eigenvalues --- 0.02580 0.02782 0.02934 0.03392 0.03667 Eigenvalues --- 0.04399 0.06801 0.10951 0.11873 0.14476 Eigenvalues --- 0.14824 0.15359 0.15773 0.15954 0.16030 Eigenvalues --- 0.16175 0.16765 0.19639 0.28336 0.33526 Eigenvalues --- 0.34224 0.34718 0.35074 0.35212 0.35879 Eigenvalues --- 0.35911 0.36165 0.36985 0.40289 0.63083 Eigenvalues --- 0.72716 0.85095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.20659937D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94238 -1.36513 1.27220 -1.39327 0.54381 Iteration 1 RMS(Cart)= 0.04838851 RMS(Int)= 0.00275181 Iteration 2 RMS(Cart)= 0.00224599 RMS(Int)= 0.00155149 Iteration 3 RMS(Cart)= 0.00001055 RMS(Int)= 0.00155146 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00155146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52048 -0.00070 -0.00151 0.00051 -0.00270 2.51778 R2 2.04109 -0.00003 0.00010 -0.00003 0.00007 2.04116 R3 2.04618 -0.00011 0.00036 -0.00037 -0.00013 2.04606 R4 6.27616 0.00001 0.11898 0.00818 0.12549 6.40165 R5 2.51983 0.00013 -0.00035 0.00043 -0.00026 2.51957 R6 2.04098 -0.00004 -0.00003 0.00005 0.00002 2.04099 R7 2.04311 0.00020 0.00043 0.00015 0.00088 2.04399 R8 5.14726 -0.00014 -0.02889 0.00425 -0.02236 5.12490 R9 2.78038 -0.00026 -0.00040 -0.00025 -0.00140 2.77898 R10 2.06695 -0.00008 -0.00033 0.00021 -0.00012 2.06683 R11 2.06708 -0.00008 -0.00003 0.00002 -0.00001 2.06707 R12 4.99840 0.00005 0.12671 0.01515 0.14161 5.14001 R13 5.40957 0.00002 -0.08665 0.01118 -0.07570 5.33386 R14 2.04461 0.00009 0.00015 -0.00016 0.00007 2.04468 R15 2.04386 -0.00009 -0.00008 0.00002 -0.00006 2.04380 R16 2.50750 0.00067 0.00094 -0.00006 0.00264 2.51013 R17 2.04383 -0.00012 -0.00019 0.00004 -0.00015 2.04367 R18 2.04672 0.00029 0.00129 0.00010 0.00328 2.05000 A1 2.15049 0.00000 -0.00019 0.00061 0.00087 2.15135 A2 2.15599 -0.00008 0.00048 -0.00058 -0.00067 2.15532 A3 2.04977 0.00020 0.02692 -0.00219 0.02242 2.07219 A4 1.97668 0.00008 -0.00032 -0.00003 -0.00020 1.97648 A5 1.78658 -0.00017 -0.03328 -0.00038 -0.03204 1.75454 A6 2.15343 -0.00005 -0.00077 -0.00065 -0.00217 2.15125 A7 2.15242 0.00009 0.00087 0.00056 0.00209 2.15451 A8 1.57090 -0.00012 -0.02394 -0.00445 -0.02436 1.54654 A9 1.97729 -0.00004 -0.00011 0.00010 0.00007 1.97736 A10 1.64714 0.00007 0.05874 0.00067 0.05715 1.70430 A11 2.16417 0.00020 0.00056 0.00119 0.00285 2.16701 A12 2.12191 -0.00011 0.00041 -0.00116 -0.00129 2.12063 A13 1.99701 -0.00009 -0.00097 -0.00003 -0.00156 1.99545 A14 2.16774 0.00002 -0.00032 -0.00007 -0.00105 2.16669 A15 2.12049 -0.00005 0.00044 -0.00011 0.00066 2.12115 A16 1.99489 0.00003 -0.00012 0.00018 0.00038 1.99527 A17 1.97447 -0.00001 -0.00110 -0.00026 -0.00378 1.97069 A18 2.15154 -0.00003 0.00238 0.00019 0.00740 2.15894 A19 2.15717 0.00004 -0.00127 0.00007 -0.00362 2.15355 A20 1.88900 -0.00004 -0.05148 -0.00278 -0.05345 1.83554 A21 1.61414 -0.00004 -0.04786 -0.00303 -0.05036 1.56377 A22 2.15747 -0.00003 -0.00165 -0.00010 -0.00508 2.15239 A23 2.15130 0.00000 0.00323 0.00019 0.01006 2.16136 A24 1.97441 0.00003 -0.00157 -0.00008 -0.00498 1.96943 A25 2.49092 -0.00005 0.06372 0.00032 0.06305 2.55396 A26 2.10468 -0.00009 0.05597 0.00101 0.05831 2.16299 D1 -3.13019 -0.00008 0.00194 -0.00127 0.00168 -3.12852 D2 -0.00169 -0.00005 0.00101 -0.00086 0.00081 -0.00087 D3 0.00362 -0.00005 0.00015 -0.00012 0.00036 0.00398 D4 3.13213 -0.00001 -0.00078 0.00029 -0.00050 3.13163 D5 -0.87992 -0.00011 -0.02035 -0.00395 -0.02333 -0.90325 D6 2.24858 -0.00008 -0.02128 -0.00354 -0.02419 2.22439 D7 1.64288 -0.00004 -0.00249 0.00147 0.00069 1.64356 D8 -2.22791 -0.00002 -0.01187 -0.00003 -0.01073 -2.23864 D9 -3.12523 -0.00001 0.00135 -0.00107 0.00139 -3.12384 D10 0.00114 -0.00004 0.00175 -0.00159 0.00090 0.00204 D11 0.00479 0.00002 -0.00018 -0.00035 -0.00045 0.00434 D12 3.13117 -0.00002 0.00023 -0.00088 -0.00094 3.13023 D13 1.49562 -0.00001 -0.05321 0.00112 -0.05088 1.44474 D14 -1.66120 -0.00005 -0.05281 0.00059 -0.05136 -1.71256 D15 -2.12105 0.00010 -0.09093 -0.00390 -0.09637 -2.21741 D16 2.00678 0.00016 -0.09087 -0.00288 -0.09445 1.91233 D17 -0.78730 -0.00004 -0.00592 -0.00038 -0.00609 -0.79338 D18 2.36654 -0.00007 -0.00505 -0.00076 -0.00528 2.36126 D19 2.36854 -0.00001 -0.00630 0.00013 -0.00563 2.36291 D20 -0.76081 -0.00004 -0.00543 -0.00025 -0.00483 -0.76564 D21 2.26265 0.00007 0.07210 0.00096 0.07320 2.33585 D22 2.18085 0.00015 0.07971 0.00080 0.07986 2.26070 D23 -0.88074 0.00006 0.07159 0.00088 0.07236 -0.80838 D24 -0.96254 0.00014 0.07920 0.00072 0.07902 -0.88352 D25 -3.13931 0.00005 0.00077 -0.00075 0.00044 -3.13887 D26 0.00243 0.00012 -0.00082 0.00043 -0.00074 0.00169 D27 0.00029 0.00004 0.00021 -0.00084 -0.00048 -0.00018 D28 -3.14115 0.00011 -0.00138 0.00034 -0.00166 3.14038 D29 1.82801 -0.00005 0.13933 0.00546 0.14708 1.97509 D30 1.84238 0.00004 0.10270 0.00407 0.10655 1.94893 D31 -1.31345 0.00001 0.13789 0.00653 0.14600 -1.16744 D32 -1.29907 0.00010 0.10127 0.00514 0.10547 -1.19360 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.160367 0.001800 NO RMS Displacement 0.049189 0.001200 NO Predicted change in Energy=-1.745399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871965 -1.442566 0.463856 2 6 0 -1.062214 1.636536 0.576293 3 6 0 -1.657834 0.790878 -0.265006 4 6 0 -1.831222 -0.646330 -0.006253 5 1 0 -1.011572 -2.499430 0.637757 6 1 0 -0.956801 2.693047 0.378367 7 1 0 -2.075833 1.131039 -1.216734 8 1 0 -2.827286 -1.030117 -0.245137 9 1 0 0.126633 -1.098572 0.702114 10 1 0 -0.647467 1.336389 1.529091 11 6 0 2.741726 -0.751473 -0.550273 12 1 0 2.135803 -1.463715 -1.094599 13 1 0 3.730606 -1.126273 -0.323651 14 6 0 2.320008 0.457977 -0.198446 15 1 0 2.931803 1.166120 0.343594 16 1 0 1.330417 0.841614 -0.422834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.087021 0.000000 3 C 2.477317 1.333298 0.000000 4 C 1.332354 2.478348 1.470573 0.000000 5 H 1.080137 4.136733 3.472574 2.126160 0.000000 6 H 4.137366 1.080048 2.126881 3.473325 5.199241 7 H 3.301079 2.120824 1.093718 2.164287 4.213324 8 H 2.120393 3.301706 2.164264 1.093848 2.497039 9 H 1.082726 2.984963 2.773025 2.130611 1.806116 10 H 2.984579 1.081632 2.130072 2.773037 3.954815 11 C 3.816389 4.630518 4.670797 4.606394 4.307437 12 H 3.387609 4.757179 4.490334 4.194032 3.738948 13 H 4.680157 5.604832 5.719632 5.591513 5.029724 14 C 3.773512 3.664512 3.992303 4.299900 4.532650 15 H 4.613930 4.028351 4.644993 5.108207 5.391938 16 H 3.294568 2.711981 2.992846 3.519017 4.215725 6 7 8 9 10 6 H 0.000000 7 H 2.497288 0.000000 8 H 4.213007 2.485816 0.000000 9 H 3.956643 3.674779 3.102839 0.000000 10 H 1.805651 3.101927 3.674214 2.685546 0.000000 11 C 5.138696 5.215065 5.584321 2.920216 4.491052 12 H 5.386325 4.948287 5.053894 2.719977 4.740351 13 H 6.087021 6.293472 6.559067 3.747211 5.353960 14 C 4.008208 4.562164 5.358288 2.836327 3.544278 15 H 4.177793 5.245214 6.191702 3.623030 3.774330 16 H 3.049770 3.509499 4.563053 2.545374 2.822560 11 12 13 14 15 11 C 0.000000 12 H 1.081999 0.000000 13 H 1.081534 1.803226 0.000000 14 C 1.328306 2.128361 2.124926 0.000000 15 H 2.124216 3.101298 2.517612 1.081465 0.000000 16 H 2.132125 2.532677 3.105370 1.084812 1.804759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746018 -1.530172 0.431086 2 6 0 -1.319464 1.502596 0.374724 3 6 0 -1.713859 0.559707 -0.481486 4 6 0 -1.738469 -0.877906 -0.172865 5 1 0 -0.774293 -2.589433 0.640522 6 1 0 -1.322295 2.556362 0.137925 7 1 0 -2.064961 0.810939 -1.486389 8 1 0 -2.648998 -1.392061 -0.493932 9 1 0 0.171906 -1.055174 0.753712 10 1 0 -0.976542 1.290664 1.378426 11 6 0 2.845249 -0.426215 -0.238915 12 1 0 2.392477 -1.227687 -0.807563 13 1 0 3.842053 -0.665486 0.105828 14 6 0 2.244441 0.732216 0.009007 15 1 0 2.703751 1.530283 0.576184 16 1 0 1.245623 0.980238 -0.334017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3910433 1.6036031 1.2578159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6111264178 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.004390 0.000614 -0.012513 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.705990906411E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851268 -0.000766288 0.000363789 2 6 0.000039622 0.000184776 0.000233172 3 6 -0.000095284 0.000086298 -0.000150307 4 6 -0.000839855 0.000427470 -0.000345258 5 1 0.000013377 -0.000008856 0.000057238 6 1 0.000077905 0.000023986 0.000004268 7 1 -0.000040923 0.000087384 -0.000083492 8 1 -0.000005112 0.000003162 -0.000010083 9 1 0.000005402 -0.000070907 0.000053707 10 1 -0.000048315 0.000008628 -0.000087727 11 6 -0.000536825 0.001214356 0.000300910 12 1 -0.000209068 0.000388105 0.000071836 13 1 0.000037724 -0.000011757 0.000021018 14 6 0.000212471 -0.000883940 -0.000369840 15 1 0.000021115 0.000068511 0.000053644 16 1 0.000516498 -0.000750928 -0.000112875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214356 RMS 0.000367847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001510770 RMS 0.000245843 Search for a local minimum. Step number 45 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 DE= -1.17D-05 DEPred=-1.75D-05 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 1.8119D+00 1.2511D+00 Trust test= 6.72D-01 RLast= 4.17D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 0 ITU= -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00020 0.00061 0.00073 0.00163 0.00793 Eigenvalues --- 0.01263 0.01570 0.01807 0.02124 0.02389 Eigenvalues --- 0.02566 0.02758 0.02945 0.03409 0.03624 Eigenvalues --- 0.04328 0.06836 0.10851 0.11876 0.14429 Eigenvalues --- 0.14819 0.15376 0.15808 0.15965 0.16030 Eigenvalues --- 0.16174 0.16997 0.19550 0.28325 0.33651 Eigenvalues --- 0.34229 0.34723 0.35178 0.35330 0.35880 Eigenvalues --- 0.35924 0.36177 0.37325 0.40027 0.63066 Eigenvalues --- 0.73129 0.88376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-6.87430217D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.16100 1.69485 -1.14191 0.83905 -0.55298 Iteration 1 RMS(Cart)= 0.00298536 RMS(Int)= 0.00142413 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00142412 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51778 0.00107 0.00127 0.00042 0.00008 2.51787 R2 2.04116 0.00002 0.00002 0.00000 0.00003 2.04119 R3 2.04606 -0.00002 0.00019 0.00000 0.00012 2.04617 R4 6.40165 -0.00012 -0.00001 0.00220 0.00056 6.40221 R5 2.51957 0.00017 -0.00010 0.00041 -0.00001 2.51956 R6 2.04099 0.00003 0.00000 0.00005 0.00005 2.04105 R7 2.04399 -0.00008 -0.00052 0.00015 -0.00008 2.04391 R8 5.12490 0.00022 0.00114 -0.00415 -0.00088 5.12402 R9 2.77898 0.00023 0.00114 -0.00043 -0.00001 2.77897 R10 2.06683 0.00012 -0.00016 0.00015 -0.00001 2.06681 R11 2.06707 0.00001 -0.00002 0.00004 0.00001 2.06709 R12 5.14001 -0.00004 -0.01543 0.02534 0.00977 5.14978 R13 5.33386 0.00004 -0.01239 0.01624 0.00360 5.33746 R14 2.04468 -0.00009 0.00001 -0.00002 0.00006 2.04474 R15 2.04380 0.00004 -0.00004 -0.00001 -0.00005 2.04375 R16 2.51013 -0.00151 -0.00162 -0.00013 -0.00010 2.51003 R17 2.04367 0.00008 -0.00005 -0.00001 -0.00006 2.04361 R18 2.05000 -0.00048 -0.00195 0.00018 -0.00001 2.04998 A1 2.15135 0.00008 -0.00069 -0.00003 -0.00029 2.15107 A2 2.15532 -0.00003 0.00092 -0.00019 0.00022 2.15554 A3 2.07219 -0.00032 0.00772 -0.00911 -0.00339 2.06881 A4 1.97648 -0.00005 -0.00024 0.00022 0.00007 1.97655 A5 1.75454 0.00023 -0.00160 -0.00006 -0.00018 1.75437 A6 2.15125 -0.00002 0.00125 -0.00062 -0.00022 2.15103 A7 2.15451 -0.00003 -0.00112 0.00064 0.00019 2.15470 A8 1.54654 0.00017 0.00365 -0.01091 -0.00369 1.54285 A9 1.97736 0.00005 -0.00012 -0.00001 0.00004 1.97739 A10 1.70430 -0.00014 0.00270 0.00098 0.00161 1.70591 A11 2.16701 -0.00005 -0.00201 0.00118 0.00015 2.16716 A12 2.12063 -0.00003 0.00158 -0.00117 -0.00007 2.12056 A13 1.99545 0.00008 0.00044 -0.00002 -0.00008 1.99537 A14 2.16669 -0.00021 0.00095 -0.00011 0.00018 2.16687 A15 2.12115 0.00011 -0.00030 -0.00017 -0.00013 2.12102 A16 1.99527 0.00009 -0.00065 0.00028 -0.00004 1.99522 A17 1.97069 -0.00003 0.00265 -0.00001 0.00043 1.97112 A18 2.15894 0.00007 -0.00498 -0.00014 -0.00070 2.15825 A19 2.15355 -0.00004 0.00233 0.00015 0.00027 2.15381 A20 1.83554 0.00014 0.00237 -0.00508 -0.00198 1.83356 A21 1.56377 0.00014 0.00383 -0.00710 -0.00291 1.56087 A22 2.15239 0.00005 0.00332 0.00006 0.00033 2.15272 A23 2.16136 -0.00005 -0.00668 -0.00025 -0.00082 2.16054 A24 1.96943 0.00000 0.00336 0.00019 0.00049 1.96992 A25 2.55396 0.00012 0.00286 -0.00296 -0.00089 2.55308 A26 2.16299 0.00014 0.00009 -0.00201 -0.00061 2.16238 D1 -3.12852 0.00009 0.00026 -0.00124 -0.00010 -3.12862 D2 -0.00087 0.00005 0.00026 -0.00099 -0.00014 -0.00102 D3 0.00398 0.00007 0.00049 -0.00069 0.00001 0.00400 D4 3.13163 0.00004 0.00049 -0.00043 -0.00003 3.13160 D5 -0.90325 0.00017 0.00675 -0.01273 -0.00494 -0.90819 D6 2.22439 0.00014 0.00675 -0.01247 -0.00498 2.21941 D7 1.64356 0.00008 -0.00394 0.00625 0.00387 1.64743 D8 -2.23864 0.00014 0.00118 -0.00182 0.00034 -2.23831 D9 -3.12384 -0.00002 0.00016 -0.00113 0.00003 -3.12381 D10 0.00204 0.00002 0.00108 -0.00173 0.00004 0.00208 D11 0.00434 0.00001 0.00030 -0.00002 0.00031 0.00465 D12 3.13023 0.00005 0.00123 -0.00063 0.00032 3.13054 D13 1.44474 0.00004 -0.00558 0.00494 0.00055 1.44529 D14 -1.71256 0.00008 -0.00465 0.00433 0.00055 -1.71201 D15 -2.21741 -0.00016 0.00656 -0.01026 -0.00493 -2.22234 D16 1.91233 -0.00015 0.00476 -0.00811 -0.00426 1.90807 D17 -0.79338 0.00012 -0.00121 0.00242 0.00146 -0.79193 D18 2.36126 0.00015 -0.00121 0.00218 0.00150 2.36275 D19 2.36291 0.00008 -0.00208 0.00300 0.00146 2.36436 D20 -0.76564 0.00011 -0.00208 0.00276 0.00149 -0.76414 D21 2.33585 -0.00009 0.00030 -0.00061 -0.00033 2.33552 D22 2.26070 -0.00014 0.00229 -0.00243 -0.00074 2.25997 D23 -0.80838 -0.00014 0.00058 -0.00071 -0.00038 -0.80875 D24 -0.88352 -0.00019 0.00258 -0.00253 -0.00079 -0.88431 D25 -3.13887 0.00003 0.00024 -0.00076 -0.00015 -3.13902 D26 0.00169 -0.00010 -0.00003 0.00026 -0.00019 0.00150 D27 -0.00018 -0.00003 0.00055 -0.00087 -0.00021 -0.00039 D28 3.14038 -0.00016 0.00028 0.00015 -0.00024 3.14013 D29 1.97509 0.00019 -0.00632 0.01025 0.00602 1.98111 D30 1.94893 0.00009 -0.00200 0.00613 0.00400 1.95293 D31 -1.16744 0.00006 -0.00657 0.01117 0.00599 -1.16145 D32 -1.19360 -0.00003 -0.00224 0.00706 0.00396 -1.18964 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.011840 0.001800 NO RMS Displacement 0.002988 0.001200 NO Predicted change in Energy=-1.929044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870631 -1.441758 0.466260 2 6 0 -1.062612 1.637212 0.577364 3 6 0 -1.655722 0.791220 -0.265362 4 6 0 -1.828752 -0.646159 -0.007352 5 1 0 -1.010416 -2.498723 0.639501 6 1 0 -0.957656 2.693826 0.379587 7 1 0 -2.071799 1.131250 -1.217971 8 1 0 -2.823583 -1.030807 -0.249999 9 1 0 0.126924 -1.097239 0.708380 10 1 0 -0.649503 1.337412 1.530937 11 6 0 2.740506 -0.751895 -0.552013 12 1 0 2.134756 -1.463512 -1.097412 13 1 0 3.729573 -1.126344 -0.325768 14 6 0 2.317669 0.456707 -0.198819 15 1 0 2.928377 1.164865 0.344361 16 1 0 1.327671 0.839069 -0.423553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086949 0.000000 3 C 2.477464 1.333293 0.000000 4 C 1.332398 2.478436 1.470566 0.000000 5 H 1.080151 4.136730 3.472595 2.126050 0.000000 6 H 4.137407 1.080076 2.126774 3.473331 5.199317 7 H 3.301486 2.120775 1.093711 2.164221 4.213483 8 H 2.120360 3.302101 2.164235 1.093855 2.496710 9 H 1.082789 2.984859 2.773496 2.130826 1.806224 10 H 2.984329 1.081591 2.130139 2.773358 3.954851 11 C 3.814852 4.631094 4.667997 4.602820 4.305871 12 H 3.387904 4.758416 4.488190 4.191145 3.739069 13 H 4.678533 5.605170 5.716827 5.588108 5.028187 14 C 3.769849 3.663653 3.988003 4.294856 4.529183 15 H 4.608883 4.025592 4.639540 5.102331 5.387306 16 H 3.290360 2.711517 2.987968 3.513137 4.211602 6 7 8 9 10 6 H 0.000000 7 H 2.497028 0.000000 8 H 4.213187 2.485284 0.000000 9 H 3.956841 3.675783 3.102966 0.000000 10 H 1.805664 3.101923 3.675162 2.684579 0.000000 11 C 5.139773 5.210376 5.579255 2.922098 4.494000 12 H 5.387764 4.943929 5.048808 2.725148 4.743995 13 H 6.087803 6.288775 6.554290 3.748251 5.356655 14 C 4.008368 4.556437 5.352363 2.834982 3.545674 15 H 4.176148 5.238680 6.185408 3.619083 3.773454 16 H 3.050882 3.503266 4.556255 2.544082 2.824464 11 12 13 14 15 11 C 0.000000 12 H 1.082031 0.000000 13 H 1.081506 1.803485 0.000000 14 C 1.328253 2.127949 2.125004 0.000000 15 H 2.124323 3.101114 2.518061 1.081432 0.000000 16 H 2.131611 2.531274 3.105083 1.084805 1.805019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743960 -1.529896 0.433276 2 6 0 -1.321895 1.501912 0.375088 3 6 0 -1.712322 0.558552 -0.482413 4 6 0 -1.735207 -0.879226 -0.174458 5 1 0 -0.771383 -2.589323 0.642058 6 1 0 -1.326133 2.555717 0.138357 7 1 0 -2.061222 0.809498 -1.488146 8 1 0 -2.643361 -1.395108 -0.499480 9 1 0 0.171848 -1.053467 0.759995 10 1 0 -0.980947 1.290505 1.379529 11 6 0 2.844598 -0.424131 -0.239505 12 1 0 2.393069 -1.225457 -0.809408 13 1 0 3.841667 -0.662061 0.105309 14 6 0 2.241401 0.732784 0.009408 15 1 0 2.698484 1.531231 0.577784 16 1 0 1.242283 0.978492 -0.334383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3898540 1.6054258 1.2593241 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6280664798 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 0.000125 -0.000444 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.705971636591E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823677 -0.000734177 0.000364472 2 6 0.000051218 0.000209480 0.000207683 3 6 -0.000097277 0.000053738 -0.000151209 4 6 -0.000790696 0.000411054 -0.000330168 5 1 0.000031617 -0.000009052 0.000058424 6 1 0.000081104 0.000021106 0.000017883 7 1 -0.000047523 0.000093770 -0.000087703 8 1 -0.000004660 0.000004660 -0.000007349 9 1 -0.000037766 -0.000077488 0.000036042 10 1 -0.000056085 0.000000652 -0.000073365 11 6 -0.000524886 0.001147222 0.000273115 12 1 -0.000169776 0.000350864 0.000071450 13 1 0.000032795 -0.000019967 0.000023318 14 6 0.000186247 -0.000838512 -0.000367568 15 1 0.000017397 0.000071344 0.000049388 16 1 0.000504616 -0.000684694 -0.000084412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147222 RMS 0.000349489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001408799 RMS 0.000232426 Search for a local minimum. Step number 46 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 DE= -1.93D-06 DEPred=-1.93D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.1042D+00 5.8062D-02 Trust test= 9.99D-01 RLast= 1.94D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 1 ITU= 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00057 0.00083 0.00156 0.00703 Eigenvalues --- 0.01315 0.01562 0.01806 0.02125 0.02359 Eigenvalues --- 0.02568 0.02686 0.02970 0.03413 0.03833 Eigenvalues --- 0.04379 0.06813 0.10775 0.11700 0.14462 Eigenvalues --- 0.14804 0.15390 0.15825 0.15970 0.16029 Eigenvalues --- 0.16124 0.16981 0.19724 0.28699 0.33461 Eigenvalues --- 0.34240 0.34726 0.35155 0.35252 0.35880 Eigenvalues --- 0.35913 0.36167 0.37102 0.39874 0.63053 Eigenvalues --- 0.73087 0.86239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-6.10605025D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.80550 -3.19266 0.31785 0.16354 -0.09423 Iteration 1 RMS(Cart)= 0.02028407 RMS(Int)= 0.00050041 Iteration 2 RMS(Cart)= 0.00030104 RMS(Int)= 0.00034879 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00034879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51787 0.00103 0.00145 0.00015 0.00198 2.51985 R2 2.04119 0.00001 0.00006 -0.00005 0.00001 2.04120 R3 2.04617 -0.00006 0.00045 -0.00068 -0.00012 2.04606 R4 6.40221 -0.00012 -0.05011 0.00793 -0.04205 6.36017 R5 2.51956 0.00020 0.00007 0.00028 0.00040 2.51996 R6 2.04105 0.00003 0.00018 -0.00005 0.00012 2.04117 R7 2.04391 -0.00007 -0.00065 0.00023 -0.00049 2.04342 R8 5.12402 0.00020 0.00937 0.00237 0.01132 5.13535 R9 2.77897 0.00024 0.00060 -0.00012 0.00069 2.77966 R10 2.06681 0.00012 0.00003 0.00016 0.00019 2.06700 R11 2.06709 0.00000 0.00006 -0.00007 -0.00001 2.06707 R12 5.14978 -0.00003 -0.03077 0.02004 -0.01053 5.13925 R13 5.33746 0.00004 0.04308 0.01325 0.05637 5.39383 R14 2.04474 -0.00010 0.00015 -0.00017 -0.00002 2.04472 R15 2.04375 0.00004 -0.00015 -0.00001 -0.00016 2.04359 R16 2.51003 -0.00141 -0.00143 -0.00024 -0.00203 2.50800 R17 2.04361 0.00008 -0.00013 -0.00001 -0.00014 2.04347 R18 2.04998 -0.00046 -0.00144 -0.00028 -0.00212 2.04787 A1 2.15107 0.00009 -0.00125 0.00062 -0.00074 2.15033 A2 2.15554 -0.00004 0.00099 -0.00060 0.00059 2.15613 A3 2.06881 -0.00030 -0.01904 -0.00424 -0.02283 2.04598 A4 1.97655 -0.00005 0.00027 -0.00001 0.00015 1.97670 A5 1.75437 0.00021 0.01305 -0.00092 0.01178 1.76615 A6 2.15103 0.00000 0.00030 -0.00001 0.00042 2.15144 A7 2.15470 -0.00004 -0.00034 0.00009 -0.00044 2.15426 A8 1.54285 0.00016 0.00023 -0.00546 -0.00611 1.53674 A9 1.97739 0.00004 0.00006 -0.00008 0.00004 1.97743 A10 1.70591 -0.00013 -0.01931 0.00070 -0.01819 1.68771 A11 2.16716 -0.00005 -0.00071 0.00029 -0.00076 2.16640 A12 2.12056 -0.00003 0.00033 -0.00044 0.00006 2.12062 A13 1.99537 0.00008 0.00038 0.00015 0.00070 1.99607 A14 2.16687 -0.00019 0.00105 -0.00035 0.00082 2.16769 A15 2.12102 0.00011 -0.00070 0.00005 -0.00071 2.12031 A16 1.99522 0.00009 -0.00035 0.00030 -0.00010 1.99512 A17 1.97112 -0.00004 0.00290 -0.00034 0.00310 1.97422 A18 2.15825 0.00008 -0.00520 0.00029 -0.00598 2.15226 A19 2.15381 -0.00004 0.00230 0.00005 0.00289 2.15670 A20 1.83356 0.00012 0.01712 -0.00352 0.01348 1.84704 A21 1.56087 0.00012 0.01321 -0.00420 0.00890 1.56977 A22 2.15272 0.00005 0.00312 0.00012 0.00397 2.15669 A23 2.16054 -0.00004 -0.00671 0.00001 -0.00816 2.15239 A24 1.96992 -0.00002 0.00359 -0.00014 0.00419 1.97411 A25 2.55308 0.00011 -0.02920 -0.00057 -0.02973 2.52335 A26 2.16238 0.00013 -0.02628 0.00027 -0.02636 2.13601 D1 -3.12862 0.00008 -0.00093 -0.00054 -0.00172 -3.13033 D2 -0.00102 0.00005 -0.00060 -0.00053 -0.00129 -0.00230 D3 0.00400 0.00006 0.00001 -0.00027 -0.00044 0.00355 D4 3.13160 0.00003 0.00034 -0.00026 -0.00001 3.13158 D5 -0.90819 0.00016 -0.00412 -0.00661 -0.01078 -0.91897 D6 2.21941 0.00013 -0.00379 -0.00660 -0.01035 2.20906 D7 1.64743 0.00006 0.01109 0.00358 0.01426 1.66169 D8 -2.23831 0.00014 0.00582 -0.00013 0.00538 -2.23293 D9 -3.12381 -0.00002 -0.00039 -0.00053 -0.00113 -3.12493 D10 0.00208 0.00002 -0.00015 -0.00087 -0.00116 0.00092 D11 0.00465 0.00000 0.00114 -0.00087 0.00024 0.00489 D12 3.13054 0.00004 0.00139 -0.00122 0.00020 3.13075 D13 1.44529 0.00004 0.02256 0.00223 0.02465 1.46994 D14 -1.71201 0.00007 0.02281 0.00189 0.02462 -1.68739 D15 -2.22234 -0.00014 0.02649 -0.00582 0.02131 -2.20104 D16 1.90807 -0.00015 0.02754 -0.00506 0.02253 1.93060 D17 -0.79193 0.00011 0.00707 0.00087 0.00794 -0.78399 D18 2.36275 0.00014 0.00676 0.00086 0.00754 2.37030 D19 2.36436 0.00008 0.00684 0.00119 0.00798 2.37234 D20 -0.76414 0.00010 0.00653 0.00119 0.00758 -0.75656 D21 2.33552 -0.00009 -0.03211 0.00044 -0.03164 2.30388 D22 2.25997 -0.00013 -0.03600 0.00005 -0.03564 2.22432 D23 -0.80875 -0.00013 -0.03191 0.00057 -0.03128 -0.84003 D24 -0.88431 -0.00017 -0.03580 0.00018 -0.03528 -0.91959 D25 -3.13902 0.00003 -0.00072 0.00006 -0.00067 -3.13969 D26 0.00150 -0.00009 -0.00023 0.00014 0.00014 0.00164 D27 -0.00039 -0.00002 -0.00051 0.00020 -0.00027 -0.00066 D28 3.14013 -0.00014 -0.00001 0.00028 0.00054 3.14067 D29 1.98111 0.00017 -0.04465 0.00646 -0.03874 1.94237 D30 1.95293 0.00008 -0.03344 0.00395 -0.02933 1.92360 D31 -1.16145 0.00006 -0.04420 0.00653 -0.03800 -1.19946 D32 -1.18964 -0.00003 -0.03299 0.00403 -0.02860 -1.21823 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.056814 0.001800 NO RMS Displacement 0.020379 0.001200 NO Predicted change in Energy=-1.211584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872985 -1.449799 0.476854 2 6 0 -1.055433 1.628862 0.584103 3 6 0 -1.642285 0.786590 -0.267027 4 6 0 -1.821600 -0.651185 -0.013475 5 1 0 -1.019128 -2.506344 0.647431 6 1 0 -0.944327 2.685612 0.390088 7 1 0 -2.047599 1.130216 -1.223094 8 1 0 -2.812500 -1.034272 -0.273986 9 1 0 0.120891 -1.108168 0.737228 10 1 0 -0.653106 1.325035 1.540714 11 6 0 2.723479 -0.744580 -0.549301 12 1 0 2.104691 -1.447023 -1.091925 13 1 0 3.703182 -1.136525 -0.312594 14 6 0 2.319537 0.473945 -0.212511 15 1 0 2.935003 1.179781 0.328170 16 1 0 1.336982 0.862979 -0.452536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.085927 0.000000 3 C 2.479237 1.333507 0.000000 4 C 1.333445 2.478452 1.470931 0.000000 5 H 1.080158 4.135850 3.473898 2.126587 0.000000 6 H 4.136936 1.080142 2.127259 3.473713 5.198868 7 H 3.305453 2.121086 1.093811 2.165096 4.216774 8 H 2.120882 3.303919 2.164483 1.093849 2.496435 9 H 1.082726 2.983038 2.776225 2.132054 1.806268 10 H 2.979908 1.081333 2.129865 2.772422 3.951126 11 C 3.805901 4.604130 4.635090 4.577507 4.306169 12 H 3.365655 4.717683 4.439518 4.148756 3.729044 13 H 4.654318 5.576365 5.681062 5.554119 5.009817 14 C 3.790543 3.654976 3.974513 4.295876 4.557226 15 H 4.630073 4.023774 4.632540 5.108271 5.415220 16 H 3.331166 2.717508 2.986015 3.530171 4.255999 6 7 8 9 10 6 H 0.000000 7 H 2.497764 0.000000 8 H 4.215282 2.484127 0.000000 9 H 3.955750 3.681789 3.103674 0.000000 10 H 1.805524 3.101806 3.677288 2.676777 0.000000 11 C 5.108959 5.170304 5.550386 2.925888 4.478034 12 H 5.345236 4.888853 5.001815 2.719575 4.713867 13 H 6.058203 6.248088 6.516598 3.733061 5.335848 14 C 3.988408 4.530325 5.349421 2.870389 3.554540 15 H 4.161798 5.218736 6.188571 3.649831 3.790236 16 H 3.039141 3.481460 4.566141 2.603813 2.854294 11 12 13 14 15 11 C 0.000000 12 H 1.082019 0.000000 13 H 1.081420 1.805252 0.000000 14 C 1.327178 2.123593 2.125583 0.000000 15 H 2.125527 3.099386 2.523084 1.081360 0.000000 16 H 2.125084 2.516805 3.101049 1.083685 1.806526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760317 -1.533410 0.437384 2 6 0 -1.304658 1.503690 0.385800 3 6 0 -1.694221 0.570504 -0.483478 4 6 0 -1.734513 -0.869382 -0.185581 5 1 0 -0.802389 -2.593724 0.639138 6 1 0 -1.294628 2.559288 0.157065 7 1 0 -2.028779 0.832337 -1.491415 8 1 0 -2.640416 -1.375623 -0.531364 9 1 0 0.153285 -1.067961 0.785213 10 1 0 -0.977664 1.281017 1.392167 11 6 0 2.822548 -0.440096 -0.235394 12 1 0 2.351577 -1.228276 -0.807865 13 1 0 3.808729 -0.705101 0.120536 14 6 0 2.247255 0.732180 0.001687 15 1 0 2.714771 1.523270 0.571726 16 1 0 1.258954 0.993849 -0.357709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3628294 1.6178167 1.2666147 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6795507575 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001521 0.000365 0.003289 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.705891055219E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144441 0.000121408 -0.000045962 2 6 -0.000028306 0.000101674 -0.000097344 3 6 0.000041600 -0.000151971 0.000054352 4 6 0.000140244 -0.000070038 0.000039884 5 1 0.000044407 0.000021969 0.000003739 6 1 0.000017924 -0.000027667 0.000019889 7 1 -0.000011277 0.000024415 0.000006170 8 1 0.000045005 0.000006948 0.000010963 9 1 -0.000094426 0.000011503 -0.000055843 10 1 -0.000003505 -0.000011601 0.000053359 11 6 0.000084767 -0.000190378 -0.000030177 12 1 0.000071970 -0.000117099 -0.000044084 13 1 -0.000019448 -0.000022838 -0.000010392 14 6 -0.000021506 0.000168910 0.000036874 15 1 -0.000017955 -0.000009031 -0.000020492 16 1 -0.000105052 0.000143796 0.000079063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190378 RMS 0.000074954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296653 RMS 0.000054123 Search for a local minimum. Step number 47 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 DE= -8.06D-06 DEPred=-1.21D-05 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.1042D+00 4.2659D-01 Trust test= 6.65D-01 RLast= 1.42D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 1 ITU= 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00062 0.00085 0.00146 0.00705 Eigenvalues --- 0.01368 0.01542 0.01806 0.02124 0.02359 Eigenvalues --- 0.02560 0.02682 0.02953 0.03453 0.03943 Eigenvalues --- 0.04510 0.06856 0.10680 0.11779 0.14399 Eigenvalues --- 0.14808 0.15363 0.15844 0.15965 0.16030 Eigenvalues --- 0.16137 0.16963 0.19785 0.28539 0.33181 Eigenvalues --- 0.34206 0.34741 0.35120 0.35226 0.35879 Eigenvalues --- 0.35914 0.36165 0.37010 0.40016 0.62997 Eigenvalues --- 0.72802 0.88407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-4.39826112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34929 -1.82135 1.86285 -0.35405 -0.03674 Iteration 1 RMS(Cart)= 0.01355785 RMS(Int)= 0.00031618 Iteration 2 RMS(Cart)= 0.00017483 RMS(Int)= 0.00026787 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51985 -0.00021 -0.00047 0.00005 -0.00071 2.51914 R2 2.04120 -0.00003 0.00003 -0.00007 -0.00005 2.04116 R3 2.04606 -0.00009 -0.00034 0.00005 -0.00034 2.04571 R4 6.36017 0.00001 0.03575 0.00371 0.03930 6.39946 R5 2.51996 0.00004 0.00003 -0.00013 -0.00017 2.51980 R6 2.04117 -0.00003 -0.00001 -0.00003 -0.00003 2.04114 R7 2.04342 0.00005 0.00026 -0.00006 0.00024 2.04366 R8 5.13535 -0.00006 -0.00232 -0.00020 -0.00219 5.13316 R9 2.77966 -0.00004 -0.00024 0.00010 -0.00028 2.77938 R10 2.06700 0.00001 0.00001 0.00007 0.00009 2.06709 R11 2.06707 -0.00005 -0.00003 -0.00011 -0.00015 2.06693 R12 5.13925 0.00002 0.03925 0.00456 0.04369 5.18294 R13 5.39383 0.00001 -0.01582 0.00614 -0.00970 5.38413 R14 2.04472 0.00003 -0.00004 0.00006 0.00004 2.04476 R15 2.04359 -0.00001 -0.00004 0.00004 -0.00001 2.04358 R16 2.50800 0.00030 0.00047 -0.00006 0.00070 2.50870 R17 2.04347 -0.00003 -0.00006 0.00002 -0.00004 2.04343 R18 2.04787 0.00008 0.00057 -0.00001 0.00086 2.04873 A1 2.15033 0.00004 0.00038 0.00024 0.00067 2.15100 A2 2.15613 -0.00004 -0.00034 -0.00012 -0.00058 2.15555 A3 2.04598 0.00007 0.00633 -0.00145 0.00444 2.05042 A4 1.97670 0.00001 -0.00005 -0.00012 -0.00009 1.97661 A5 1.76615 -0.00008 -0.00845 0.00078 -0.00739 1.75876 A6 2.15144 0.00004 -0.00040 0.00028 -0.00018 2.15127 A7 2.15426 -0.00002 0.00044 -0.00023 0.00031 2.15457 A8 1.53674 -0.00005 -0.00622 -0.00292 -0.00846 1.52828 A9 1.97743 -0.00002 -0.00004 -0.00004 -0.00014 1.97729 A10 1.68771 0.00002 0.01448 -0.00034 0.01380 1.70152 A11 2.16640 0.00004 0.00064 -0.00004 0.00082 2.16723 A12 2.12062 -0.00004 -0.00033 -0.00005 -0.00048 2.12013 A13 1.99607 0.00000 -0.00032 0.00009 -0.00034 1.99573 A14 2.16769 0.00003 -0.00031 -0.00015 -0.00056 2.16713 A15 2.12031 -0.00002 0.00018 0.00012 0.00035 2.12066 A16 1.99512 0.00000 0.00013 0.00003 0.00021 1.99533 A17 1.97422 -0.00004 -0.00088 -0.00012 -0.00142 1.97280 A18 2.15226 0.00001 0.00163 0.00002 0.00250 2.15476 A19 2.15670 0.00002 -0.00075 0.00010 -0.00107 2.15563 A20 1.84704 -0.00004 -0.01376 -0.00177 -0.01542 1.83162 A21 1.56977 -0.00003 -0.01268 -0.00167 -0.01421 1.55556 A22 2.15669 0.00000 -0.00102 0.00010 -0.00149 2.15520 A23 2.15239 0.00002 0.00207 -0.00004 0.00316 2.15554 A24 1.97411 -0.00002 -0.00105 -0.00006 -0.00167 1.97244 A25 2.52335 0.00000 0.01638 0.00044 0.01664 2.53999 A26 2.13601 -0.00001 0.01527 0.00085 0.01632 2.15234 D1 -3.13033 -0.00002 0.00023 0.00004 0.00047 -3.12986 D2 -0.00230 -0.00002 0.00009 0.00006 0.00028 -0.00202 D3 0.00355 -0.00004 0.00015 -0.00012 0.00017 0.00372 D4 3.13158 -0.00003 0.00002 -0.00009 -0.00002 3.13156 D5 -0.91897 -0.00004 -0.00554 -0.00014 -0.00561 -0.92458 D6 2.20906 -0.00003 -0.00568 -0.00012 -0.00580 2.20326 D7 1.66169 -0.00003 -0.00020 0.00109 0.00118 1.66287 D8 -2.23293 0.00000 -0.00255 0.00096 -0.00129 -2.23422 D9 -3.12493 -0.00001 0.00006 -0.00016 0.00007 -3.12487 D10 0.00092 -0.00003 -0.00007 -0.00013 -0.00009 0.00084 D11 0.00489 -0.00001 -0.00058 0.00015 -0.00040 0.00449 D12 3.13075 -0.00002 -0.00072 0.00018 -0.00056 3.13019 D13 1.46994 -0.00001 -0.01316 0.00215 -0.01090 1.45905 D14 -1.68739 -0.00002 -0.01330 0.00219 -0.01105 -1.69844 D15 -2.20104 0.00006 -0.02417 -0.00229 -0.02691 -2.22794 D16 1.93060 0.00002 -0.02398 -0.00221 -0.02618 1.90442 D17 -0.78399 -0.00003 -0.00184 -0.00316 -0.00500 -0.78899 D18 2.37030 -0.00004 -0.00171 -0.00319 -0.00482 2.36547 D19 2.37234 -0.00002 -0.00171 -0.00319 -0.00486 2.36748 D20 -0.75656 -0.00003 -0.00159 -0.00322 -0.00468 -0.76124 D21 2.30388 0.00002 0.01885 0.00022 0.01911 2.32300 D22 2.22432 0.00005 0.02090 0.00023 0.02095 2.24528 D23 -0.84003 0.00003 0.01870 0.00027 0.01898 -0.82106 D24 -0.91959 0.00006 0.02075 0.00027 0.02082 -0.89877 D25 -3.13969 0.00000 0.00010 0.00002 0.00016 -3.13953 D26 0.00164 0.00004 -0.00010 0.00006 -0.00013 0.00151 D27 -0.00066 0.00002 -0.00007 0.00007 0.00001 -0.00065 D28 3.14067 0.00005 -0.00027 0.00011 -0.00028 3.14039 D29 1.94237 -0.00004 0.03725 0.00375 0.04140 1.98377 D30 1.92360 -0.00002 0.02720 0.00263 0.02973 1.95333 D31 -1.19946 0.00000 0.03707 0.00378 0.04114 -1.15832 D32 -1.21823 0.00001 0.02703 0.00267 0.02947 -1.18876 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.042917 0.001800 NO RMS Displacement 0.013626 0.001200 NO Predicted change in Energy=-7.165465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869375 -1.442865 0.477592 2 6 0 -1.063123 1.636369 0.583806 3 6 0 -1.644417 0.790308 -0.267243 4 6 0 -1.820483 -0.647425 -0.012051 5 1 0 -1.011782 -2.499687 0.649452 6 1 0 -0.954904 2.692990 0.387568 7 1 0 -2.047657 1.130955 -1.225304 8 1 0 -2.810799 -1.032961 -0.270842 9 1 0 0.123672 -1.097885 0.735952 10 1 0 -0.663174 1.336394 1.542767 11 6 0 2.733044 -0.750162 -0.557506 12 1 0 2.124140 -1.456960 -1.105668 13 1 0 3.719240 -1.129953 -0.328078 14 6 0 2.313320 0.459196 -0.205840 15 1 0 2.922108 1.166543 0.340357 16 1 0 1.324992 0.840269 -0.436822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.087151 0.000000 3 C 2.478413 1.333419 0.000000 4 C 1.333072 2.478781 1.470782 0.000000 5 H 1.080133 4.136895 3.473417 2.126607 0.000000 6 H 4.137718 1.080124 2.127065 3.473801 5.199587 7 H 3.303446 2.120761 1.093857 2.164770 4.215365 8 H 2.120685 3.303046 2.164433 1.093772 2.496936 9 H 1.082545 2.984590 2.774494 2.131235 1.806041 10 H 2.983520 1.081458 2.130067 2.773510 3.954119 11 C 3.811651 4.626987 4.649674 4.587230 4.305961 12 H 3.386450 4.752016 4.467124 4.172696 3.741889 13 H 4.669305 5.599560 5.697361 5.569671 5.021385 14 C 3.770207 3.661918 3.972038 4.283747 4.532418 15 H 4.604691 4.020208 4.622108 5.089876 5.386304 16 H 3.296073 2.716349 2.974667 3.505378 4.218507 6 7 8 9 10 6 H 0.000000 7 H 2.497083 0.000000 8 H 4.214328 2.485139 0.000000 9 H 3.956695 3.678169 3.103059 0.000000 10 H 1.805531 3.101808 3.676318 2.682497 0.000000 11 C 5.133168 5.180700 5.558449 2.933047 4.505458 12 H 5.378880 4.910754 5.022981 2.742694 4.752489 13 H 6.080679 6.258899 6.531011 3.749840 5.365490 14 C 4.002905 4.528651 5.337355 2.847109 3.561827 15 H 4.166952 5.210674 6.170706 3.621515 3.785352 16 H 3.051248 3.475768 4.543270 2.564178 2.849160 11 12 13 14 15 11 C 0.000000 12 H 1.082039 0.000000 13 H 1.081416 1.804418 0.000000 14 C 1.327548 2.125355 2.125312 0.000000 15 H 2.125008 3.100082 2.521134 1.081338 0.000000 16 H 2.127592 2.522549 3.102584 1.084141 1.805891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746155 -1.530963 0.440986 2 6 0 -1.324534 1.500914 0.380181 3 6 0 -1.700470 0.559874 -0.486492 4 6 0 -1.727055 -0.879120 -0.183527 5 1 0 -0.776766 -2.590885 0.646694 6 1 0 -1.324919 2.555492 0.146656 7 1 0 -2.033653 0.814224 -1.496847 8 1 0 -2.628170 -1.395249 -0.526952 9 1 0 0.162647 -1.054712 0.786192 10 1 0 -0.999655 1.286501 1.389156 11 6 0 2.837198 -0.423972 -0.239337 12 1 0 2.383507 -1.220190 -0.814673 13 1 0 3.830833 -0.668107 0.110732 14 6 0 2.236783 0.733846 0.008341 15 1 0 2.690512 1.530525 0.581687 16 1 0 1.241061 0.978929 -0.343559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746408 1.6127019 1.2648289 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6694844675 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001133 0.000338 -0.003285 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.705874125258E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122409 -0.000179388 0.000103354 2 6 0.000019283 0.000098718 0.000057510 3 6 -0.000053508 -0.000015255 -0.000084793 4 6 -0.000156694 0.000096926 -0.000057473 5 1 0.000018459 0.000007873 0.000005424 6 1 0.000031958 -0.000009474 0.000020348 7 1 -0.000014391 0.000021515 -0.000023845 8 1 -0.000005384 0.000004679 -0.000006293 9 1 0.000043091 -0.000020165 0.000011187 10 1 -0.000024346 -0.000015354 -0.000019013 11 6 -0.000137866 0.000265356 0.000057245 12 1 -0.000032230 0.000085995 0.000011413 13 1 0.000023473 -0.000024910 0.000013335 14 6 0.000024624 -0.000189524 -0.000118138 15 1 0.000011844 0.000038384 0.000016121 16 1 0.000129278 -0.000165377 0.000013616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265356 RMS 0.000082271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307986 RMS 0.000055242 Search for a local minimum. Step number 48 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 DE= -1.69D-06 DEPred=-7.17D-07 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.1042D+00 3.4817D-01 Trust test= 2.36D+00 RLast= 1.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -1 ITU= 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00064 0.00080 0.00147 0.00694 Eigenvalues --- 0.01357 0.01529 0.01802 0.02114 0.02356 Eigenvalues --- 0.02548 0.02683 0.02907 0.03447 0.03803 Eigenvalues --- 0.04437 0.06885 0.10528 0.11663 0.14298 Eigenvalues --- 0.14775 0.15234 0.15838 0.15915 0.16026 Eigenvalues --- 0.16144 0.16971 0.19882 0.28278 0.33154 Eigenvalues --- 0.34078 0.34740 0.35101 0.35292 0.35878 Eigenvalues --- 0.35909 0.36153 0.37093 0.40087 0.62954 Eigenvalues --- 0.72382 0.87533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.32168805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39116 -0.19443 -0.09652 -0.19239 0.09218 Iteration 1 RMS(Cart)= 0.00444709 RMS(Int)= 0.00006681 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00006613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51914 0.00024 0.00037 -0.00007 0.00037 2.51951 R2 2.04116 -0.00001 -0.00002 -0.00003 -0.00005 2.04111 R3 2.04571 0.00003 -0.00013 0.00017 0.00006 2.04577 R4 6.39946 -0.00001 -0.00441 0.00486 0.00046 6.39993 R5 2.51980 0.00008 0.00004 0.00008 0.00013 2.51993 R6 2.04114 -0.00001 0.00002 -0.00005 -0.00004 2.04110 R7 2.04366 -0.00002 -0.00009 0.00006 -0.00004 2.04362 R8 5.13316 0.00005 0.00334 0.00209 0.00536 5.13852 R9 2.77938 0.00005 0.00015 -0.00003 0.00016 2.77953 R10 2.06709 0.00003 0.00008 -0.00001 0.00007 2.06716 R11 2.06693 0.00000 -0.00006 -0.00001 -0.00006 2.06687 R12 5.18294 -0.00002 0.00294 0.00572 0.00872 5.19166 R13 5.38413 0.00001 0.01463 0.00580 0.02043 5.40456 R14 2.04476 -0.00003 0.00001 0.00000 0.00000 2.04476 R15 2.04358 0.00003 -0.00003 0.00005 0.00001 2.04359 R16 2.50870 -0.00031 -0.00038 0.00004 -0.00040 2.50830 R17 2.04343 0.00004 -0.00003 0.00003 0.00000 2.04343 R18 2.04873 -0.00012 -0.00038 0.00002 -0.00043 2.04830 A1 2.15100 0.00002 0.00001 -0.00004 -0.00005 2.15095 A2 2.15555 0.00001 -0.00003 0.00010 0.00011 2.15566 A3 2.05042 -0.00008 -0.00516 -0.00098 -0.00605 2.04437 A4 1.97661 -0.00003 0.00002 -0.00006 -0.00006 1.97655 A5 1.75876 0.00005 0.00236 0.00037 0.00266 1.76142 A6 2.15127 0.00002 0.00019 0.00008 0.00027 2.15154 A7 2.15457 -0.00003 -0.00014 -0.00010 -0.00025 2.15431 A8 1.52828 0.00004 -0.00264 -0.00175 -0.00456 1.52372 A9 1.97729 0.00001 -0.00005 0.00002 -0.00001 1.97728 A10 1.70152 -0.00004 -0.00329 -0.00007 -0.00327 1.69825 A11 2.16723 -0.00004 -0.00007 -0.00019 -0.00032 2.16690 A12 2.12013 0.00001 -0.00007 0.00014 0.00010 2.12023 A13 1.99573 0.00003 0.00014 0.00005 0.00022 1.99595 A14 2.16713 -0.00003 0.00006 -0.00003 0.00004 2.16717 A15 2.12066 0.00002 -0.00008 0.00006 -0.00002 2.12063 A16 1.99533 0.00001 0.00002 -0.00003 -0.00002 1.99531 A17 1.97280 -0.00002 0.00044 -0.00004 0.00050 1.97330 A18 2.15476 0.00002 -0.00095 -0.00004 -0.00120 2.15356 A19 2.15563 0.00000 0.00051 0.00008 0.00069 2.15632 A20 1.83162 0.00002 0.00135 -0.00118 0.00014 1.83176 A21 1.55556 0.00002 0.00055 -0.00104 -0.00053 1.55504 A22 2.15520 0.00002 0.00070 0.00005 0.00089 2.15609 A23 2.15554 -0.00001 -0.00138 -0.00004 -0.00169 2.15385 A24 1.97244 -0.00001 0.00068 -0.00001 0.00081 1.97324 A25 2.53999 0.00004 -0.00524 0.00018 -0.00503 2.53496 A26 2.15234 0.00005 -0.00424 0.00059 -0.00370 2.14864 D1 -3.12986 0.00003 -0.00032 0.00015 -0.00022 -3.13008 D2 -0.00202 0.00002 -0.00023 0.00009 -0.00018 -0.00219 D3 0.00372 0.00001 -0.00005 -0.00012 -0.00022 0.00349 D4 3.13156 0.00000 0.00003 -0.00018 -0.00018 3.13138 D5 -0.92458 0.00004 -0.00266 -0.00047 -0.00312 -0.92769 D6 2.20326 0.00003 -0.00257 -0.00053 -0.00308 2.20019 D7 1.66287 0.00003 0.00359 0.00085 0.00436 1.66723 D8 -2.23422 0.00004 0.00157 0.00033 0.00184 -2.23239 D9 -3.12487 -0.00001 -0.00032 0.00002 -0.00034 -3.12521 D10 0.00084 0.00000 -0.00034 -0.00002 -0.00039 0.00045 D11 0.00449 0.00000 -0.00004 0.00001 -0.00004 0.00445 D12 3.13019 0.00001 -0.00006 -0.00003 -0.00009 3.13011 D13 1.45905 0.00001 0.00533 0.00124 0.00655 1.46559 D14 -1.69844 0.00002 0.00531 0.00120 0.00650 -1.69194 D15 -2.22794 -0.00004 0.00206 -0.00179 0.00040 -2.22754 D16 1.90442 -0.00006 0.00247 -0.00164 0.00081 1.90523 D17 -0.78899 0.00002 0.00031 -0.00149 -0.00117 -0.79016 D18 2.36547 0.00003 0.00023 -0.00143 -0.00121 2.36426 D19 2.36748 0.00001 0.00033 -0.00145 -0.00113 2.36636 D20 -0.76124 0.00002 0.00025 -0.00139 -0.00116 -0.76241 D21 2.32300 -0.00002 -0.00553 0.00023 -0.00532 2.31768 D22 2.24528 -0.00004 -0.00625 0.00020 -0.00599 2.23929 D23 -0.82106 -0.00003 -0.00544 0.00013 -0.00532 -0.82638 D24 -0.89877 -0.00004 -0.00616 0.00010 -0.00600 -0.90477 D25 -3.13953 0.00000 -0.00013 0.00018 0.00005 -3.13949 D26 0.00151 -0.00002 0.00003 0.00028 0.00034 0.00185 D27 -0.00065 0.00000 -0.00003 0.00006 0.00004 -0.00062 D28 3.14039 -0.00003 0.00013 0.00017 0.00033 3.14072 D29 1.98377 0.00003 -0.00438 0.00231 -0.00217 1.98160 D30 1.95333 0.00000 -0.00356 0.00148 -0.00206 1.95127 D31 -1.15832 0.00001 -0.00424 0.00241 -0.00190 -1.16022 D32 -1.18876 -0.00002 -0.00342 0.00157 -0.00179 -1.19055 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.017644 0.001800 NO RMS Displacement 0.004452 0.001200 NO Predicted change in Energy=-5.380935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869974 -1.443948 0.481196 2 6 0 -1.063452 1.635648 0.586007 3 6 0 -1.640503 0.789609 -0.268054 4 6 0 -1.818563 -0.647986 -0.012990 5 1 0 -1.013927 -2.500539 0.653039 6 1 0 -0.953169 2.692114 0.390195 7 1 0 -2.038320 1.130110 -1.228473 8 1 0 -2.807969 -1.032996 -0.275875 9 1 0 0.122284 -1.099645 0.743584 10 1 0 -0.669106 1.335490 1.547204 11 6 0 2.730909 -0.749007 -0.559084 12 1 0 2.120611 -1.453904 -1.108144 13 1 0 3.715754 -1.131354 -0.328072 14 6 0 2.313052 0.461122 -0.208653 15 1 0 2.921563 1.168071 0.338362 16 1 0 1.325612 0.842339 -0.442103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.087447 0.000000 3 C 2.478683 1.333489 0.000000 4 C 1.333265 2.478704 1.470865 0.000000 5 H 1.080110 4.137026 3.473627 2.126731 0.000000 6 H 4.137899 1.080104 2.127262 3.473864 5.199656 7 H 3.303600 2.120914 1.093893 2.165021 4.215576 8 H 2.120817 3.302702 2.164469 1.093739 2.497029 9 H 1.082575 2.985402 2.774908 2.131499 1.806012 10 H 2.983621 1.081435 2.129968 2.773019 3.953928 11 C 3.812019 4.625471 4.643413 4.583244 4.308237 12 H 3.386695 4.749077 4.459269 4.167249 3.744668 13 H 4.667069 5.597557 5.690623 5.564313 5.020670 14 C 3.773174 3.662209 3.967623 4.282365 4.536820 15 H 4.606386 4.019987 4.617729 5.088252 5.389415 16 H 3.301543 2.719186 2.971685 3.505858 4.224643 6 7 8 9 10 6 H 0.000000 7 H 2.497497 0.000000 8 H 4.214306 2.485725 0.000000 9 H 3.957135 3.678183 3.103244 0.000000 10 H 1.805489 3.101824 3.675334 2.683652 0.000000 11 C 5.129803 5.169595 5.553380 2.936804 4.510175 12 H 5.374254 4.897787 5.016048 2.747309 4.755430 13 H 6.077306 6.247744 6.524673 3.749997 5.369262 14 C 4.000518 4.519073 5.334957 2.853457 3.569429 15 H 4.164005 5.201620 6.168429 3.625286 3.792391 16 H 3.050775 3.466587 4.542136 2.573937 2.859972 11 12 13 14 15 11 C 0.000000 12 H 1.082040 0.000000 13 H 1.081423 1.804725 0.000000 14 C 1.327335 2.124486 2.125514 0.000000 15 H 2.125311 3.099783 2.522346 1.081336 0.000000 16 H 2.126248 2.519597 3.101814 1.083912 1.806180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748900 -1.531727 0.442869 2 6 0 -1.324451 1.500991 0.382153 3 6 0 -1.695819 0.561273 -0.488023 4 6 0 -1.725786 -0.878016 -0.186377 5 1 0 -0.782086 -2.591725 0.647660 6 1 0 -1.321784 2.555842 0.149972 7 1 0 -2.022249 0.817009 -1.500271 8 1 0 -2.625703 -1.392707 -0.534959 9 1 0 0.158816 -1.057057 0.793167 10 1 0 -1.006418 1.284848 1.392915 11 6 0 2.834738 -0.425265 -0.238868 12 1 0 2.379440 -1.219065 -0.816272 13 1 0 3.826660 -0.673066 0.113497 14 6 0 2.236898 0.733821 0.007961 15 1 0 2.690413 1.529363 0.583048 16 1 0 1.242825 0.980095 -0.347049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3685119 1.6144314 1.2661138 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6736340884 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 0.000276 0.000318 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.705867921428E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036222 -0.000004339 0.000011324 2 6 -0.000006586 0.000025403 -0.000015737 3 6 -0.000009966 -0.000006261 -0.000018407 4 6 0.000034929 0.000006989 0.000014710 5 1 0.000012464 0.000004534 -0.000000973 6 1 0.000012068 -0.000011896 0.000011634 7 1 -0.000001088 -0.000000116 0.000005918 8 1 -0.000008261 -0.000000540 -0.000003777 9 1 0.000011339 -0.000004154 -0.000006392 10 1 -0.000011739 -0.000011206 -0.000004642 11 6 -0.000003383 -0.000006641 -0.000009807 12 1 0.000010363 -0.000006683 -0.000003217 13 1 0.000003640 -0.000010090 0.000006096 14 6 -0.000014175 0.000003858 -0.000027627 15 1 0.000003692 0.000011362 -0.000000417 16 1 0.000002926 0.000009780 0.000041315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041315 RMS 0.000013653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021920 RMS 0.000008144 Search for a local minimum. Step number 49 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 DE= -6.20D-07 DEPred=-5.38D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.04D-02 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00056 0.00079 0.00146 0.00718 Eigenvalues --- 0.01355 0.01525 0.01797 0.02110 0.02308 Eigenvalues --- 0.02500 0.02671 0.02861 0.03462 0.03716 Eigenvalues --- 0.04410 0.06658 0.10455 0.11206 0.14129 Eigenvalues --- 0.14592 0.15184 0.15776 0.15804 0.16018 Eigenvalues --- 0.16116 0.16477 0.19770 0.28263 0.33227 Eigenvalues --- 0.33816 0.34737 0.34855 0.35162 0.35826 Eigenvalues --- 0.35879 0.36151 0.36883 0.40065 0.63071 Eigenvalues --- 0.71220 0.84100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.37944601D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46977 -0.44920 -0.12184 -0.18897 0.29024 Iteration 1 RMS(Cart)= 0.00168259 RMS(Int)= 0.00001723 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51951 0.00000 -0.00007 0.00001 -0.00007 2.51944 R2 2.04111 -0.00001 -0.00003 0.00000 -0.00003 2.04108 R3 2.04577 0.00001 0.00000 -0.00003 -0.00005 2.04572 R4 6.39993 0.00001 0.00512 0.00002 0.00517 6.40510 R5 2.51993 0.00000 0.00002 -0.00004 -0.00002 2.51991 R6 2.04110 -0.00001 -0.00005 -0.00002 -0.00007 2.04103 R7 2.04362 0.00000 0.00006 -0.00002 0.00004 2.04365 R8 5.13852 0.00000 0.00158 -0.00016 0.00143 5.13995 R9 2.77953 0.00000 0.00000 0.00004 0.00004 2.77957 R10 2.06716 0.00000 0.00002 -0.00004 -0.00003 2.06713 R11 2.06687 0.00001 -0.00004 0.00002 -0.00001 2.06686 R12 5.19166 0.00000 0.00323 -0.00219 0.00100 5.19266 R13 5.40456 0.00000 0.00264 -0.00156 0.00109 5.40566 R14 2.04476 0.00000 -0.00001 0.00001 0.00000 2.04476 R15 2.04359 0.00001 0.00004 -0.00001 0.00002 2.04362 R16 2.50830 0.00002 0.00006 -0.00004 0.00003 2.50833 R17 2.04343 0.00001 0.00003 0.00000 0.00002 2.04345 R18 2.04830 -0.00001 0.00003 -0.00002 0.00003 2.04832 A1 2.15095 0.00001 0.00015 0.00007 0.00023 2.15118 A2 2.15566 0.00000 -0.00008 -0.00003 -0.00013 2.15553 A3 2.04437 -0.00001 0.00055 0.00071 0.00126 2.04564 A4 1.97655 -0.00001 -0.00007 -0.00004 -0.00010 1.97645 A5 1.76142 0.00000 -0.00004 0.00017 0.00015 1.76157 A6 2.15154 0.00002 0.00014 0.00009 0.00023 2.15177 A7 2.15431 -0.00002 -0.00012 -0.00009 -0.00021 2.15411 A8 1.52372 0.00000 -0.00062 0.00054 -0.00004 1.52368 A9 1.97728 0.00000 -0.00002 0.00000 -0.00003 1.97725 A10 1.69825 0.00000 0.00012 0.00006 0.00017 1.69842 A11 2.16690 -0.00002 -0.00010 -0.00009 -0.00018 2.16673 A12 2.12023 0.00001 0.00005 0.00010 0.00014 2.12037 A13 1.99595 0.00001 0.00005 -0.00001 0.00004 1.99599 A14 2.16717 0.00002 -0.00013 0.00003 -0.00008 2.16709 A15 2.12063 0.00000 0.00011 0.00002 0.00012 2.12075 A16 1.99531 -0.00001 0.00002 -0.00005 -0.00004 1.99528 A17 1.97330 -0.00001 -0.00023 0.00003 -0.00022 1.97308 A18 2.15356 0.00000 0.00030 -0.00003 0.00030 2.15386 A19 2.15632 0.00000 -0.00007 0.00000 -0.00008 2.15624 A20 1.83176 -0.00001 -0.00104 0.00007 -0.00096 1.83080 A21 1.55504 -0.00001 -0.00060 0.00024 -0.00036 1.55468 A22 2.15609 0.00000 -0.00011 0.00001 -0.00013 2.15596 A23 2.15385 0.00001 0.00033 -0.00002 0.00036 2.15421 A24 1.97324 -0.00001 -0.00022 0.00001 -0.00023 1.97301 A25 2.53496 0.00002 0.00125 0.00077 0.00203 2.53699 A26 2.14864 0.00002 0.00145 0.00067 0.00213 2.15077 D1 -3.13008 0.00000 0.00011 0.00001 0.00013 -3.12995 D2 -0.00219 0.00000 0.00009 0.00004 0.00014 -0.00205 D3 0.00349 -0.00001 -0.00006 0.00005 0.00001 0.00351 D4 3.13138 -0.00001 -0.00008 0.00007 0.00002 3.13140 D5 -0.92769 0.00000 0.00095 0.00121 0.00213 -0.92557 D6 2.20019 0.00000 0.00093 0.00124 0.00214 2.20233 D7 1.66723 0.00000 -0.00050 -0.00018 -0.00065 1.66658 D8 -2.23239 0.00000 0.00019 0.00065 0.00085 -2.23154 D9 -3.12521 -0.00001 -0.00006 -0.00005 -0.00009 -3.12530 D10 0.00045 -0.00001 -0.00008 -0.00004 -0.00012 0.00033 D11 0.00445 -0.00001 -0.00014 0.00002 -0.00012 0.00434 D12 3.13011 -0.00001 -0.00016 0.00002 -0.00014 3.12996 D13 1.46559 0.00000 0.00020 -0.00048 -0.00027 1.46532 D14 -1.69194 0.00000 0.00017 -0.00048 -0.00030 -1.69223 D15 -2.22754 0.00000 -0.00109 0.00021 -0.00091 -2.22845 D16 1.90523 -0.00001 -0.00120 0.00005 -0.00115 1.90408 D17 -0.79016 -0.00001 -0.00188 -0.00085 -0.00273 -0.79289 D18 2.36426 -0.00001 -0.00187 -0.00088 -0.00274 2.36152 D19 2.36636 -0.00001 -0.00186 -0.00086 -0.00271 2.36365 D20 -0.76241 0.00000 -0.00184 -0.00088 -0.00272 -0.76513 D21 2.31768 0.00000 0.00120 0.00027 0.00147 2.31915 D22 2.23929 0.00000 0.00144 0.00051 0.00192 2.24120 D23 -0.82638 0.00001 0.00117 0.00030 0.00147 -0.82491 D24 -0.90477 0.00001 0.00141 0.00054 0.00192 -0.90285 D25 -3.13949 0.00000 0.00014 0.00006 0.00020 -3.13929 D26 0.00185 0.00000 0.00020 0.00000 0.00018 0.00203 D27 -0.00062 0.00000 0.00011 0.00010 0.00020 -0.00042 D28 3.14072 0.00001 0.00017 0.00003 0.00018 3.14090 D29 1.98160 -0.00001 0.00201 0.00040 0.00243 1.98403 D30 1.95127 -0.00001 0.00146 0.00044 0.00190 1.95317 D31 -1.16022 0.00000 0.00206 0.00034 0.00241 -1.15781 D32 -1.19055 -0.00001 0.00151 0.00038 0.00188 -1.18867 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005900 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-4.071546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870276 -1.443778 0.480606 2 6 0 -1.064518 1.636267 0.585611 3 6 0 -1.641117 0.789731 -0.268246 4 6 0 -1.819462 -0.647652 -0.012068 5 1 0 -1.014113 -2.500233 0.653292 6 1 0 -0.953755 2.692561 0.389335 7 1 0 -2.038288 1.129482 -1.229182 8 1 0 -2.809620 -1.032208 -0.272753 9 1 0 0.122615 -1.099684 0.740747 10 1 0 -0.671019 1.336520 1.547306 11 6 0 2.732502 -0.749150 -0.559711 12 1 0 2.122992 -1.454151 -1.109512 13 1 0 3.717776 -1.130799 -0.329316 14 6 0 2.313589 0.460175 -0.207706 15 1 0 2.921727 1.166997 0.339914 16 1 0 1.325769 0.841047 -0.440177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.087950 0.000000 3 C 2.478617 1.333477 0.000000 4 C 1.333229 2.478598 1.470886 0.000000 5 H 1.080095 4.137360 3.473648 2.126816 0.000000 6 H 4.138188 1.080069 2.127355 3.473844 5.199848 7 H 3.302923 2.120975 1.093880 2.165054 4.215148 8 H 2.120848 3.301959 2.164459 1.093734 2.497298 9 H 1.082547 2.986433 2.774654 2.131368 1.805917 10 H 2.984562 1.081456 2.129858 2.772635 3.954446 11 C 3.813761 4.628103 4.645606 4.585912 4.309848 12 H 3.389431 4.752300 4.462203 4.171064 3.747425 13 H 4.669491 5.600364 5.692969 5.567323 5.023111 14 C 3.773037 3.663899 3.968875 4.283418 4.536401 15 H 4.605999 4.021285 4.618629 5.088783 5.388656 16 H 3.300133 2.719943 2.972306 3.505992 4.223135 6 7 8 9 10 6 H 0.000000 7 H 2.497803 0.000000 8 H 4.213846 2.486487 0.000000 9 H 3.957674 3.676861 3.103182 0.000000 10 H 1.805459 3.101802 3.673840 2.686165 0.000000 11 C 5.131720 5.170870 5.556760 2.936932 4.513701 12 H 5.376629 4.899565 5.020843 2.747838 4.759520 13 H 6.079288 6.249072 6.528386 3.751157 5.373164 14 C 4.001942 4.519980 5.336545 2.851858 3.571545 15 H 4.165231 5.202424 6.169295 3.624022 3.793989 16 H 3.051626 3.467363 4.542968 2.570719 2.860549 11 12 13 14 15 11 C 0.000000 12 H 1.082040 0.000000 13 H 1.081435 1.804604 0.000000 14 C 1.327352 2.124671 2.125495 0.000000 15 H 2.125265 3.099876 2.522187 1.081349 0.000000 16 H 2.126479 2.520220 3.101961 1.083925 1.806063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748626 -1.531794 0.442403 2 6 0 -1.325902 1.501104 0.381420 3 6 0 -1.696489 0.560748 -0.488384 4 6 0 -1.726470 -0.878305 -0.185509 5 1 0 -0.781502 -2.591601 0.648156 6 1 0 -1.322995 2.555803 0.148717 7 1 0 -2.022187 0.815593 -1.501077 8 1 0 -2.627269 -1.392872 -0.531969 9 1 0 0.159842 -1.057019 0.790512 10 1 0 -1.008768 1.285486 1.392598 11 6 0 2.836611 -0.424425 -0.239200 12 1 0 2.382433 -1.218453 -0.817171 13 1 0 3.829005 -0.671167 0.112615 14 6 0 2.237303 0.733636 0.008973 15 1 0 2.690151 1.529224 0.584546 16 1 0 1.242724 0.979218 -0.345139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3695209 1.6129938 1.2652314 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6632223613 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000035 -0.000126 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.705867061623E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011870 -0.000016181 0.000013191 2 6 -0.000000606 0.000003466 0.000003527 3 6 -0.000008391 0.000003141 -0.000015155 4 6 -0.000000711 0.000014381 -0.000000793 5 1 -0.000003462 0.000003193 -0.000001787 6 1 0.000005014 -0.000003233 -0.000000020 7 1 0.000000345 -0.000000291 0.000002830 8 1 -0.000010044 -0.000003790 -0.000006198 9 1 0.000033187 -0.000001754 0.000005568 10 1 -0.000005000 -0.000003627 -0.000006702 11 6 -0.000011701 0.000011088 -0.000005015 12 1 -0.000005197 0.000013430 0.000004391 13 1 0.000006543 -0.000003487 0.000004629 14 6 -0.000005353 -0.000008476 -0.000030121 15 1 0.000005088 0.000008860 0.000004933 16 1 0.000012156 -0.000016719 0.000026721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033187 RMS 0.000010633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029039 RMS 0.000007694 Search for a local minimum. Step number 50 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 DE= -8.60D-08 DEPred=-4.07D-08 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.08D-02 DXMaxT set to 1.25D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00052 0.00068 0.00140 0.00701 Eigenvalues --- 0.01362 0.01523 0.01793 0.02085 0.02167 Eigenvalues --- 0.02443 0.02642 0.02778 0.03391 0.03498 Eigenvalues --- 0.04430 0.06426 0.09709 0.11243 0.13809 Eigenvalues --- 0.14479 0.15157 0.15656 0.15889 0.15957 Eigenvalues --- 0.16165 0.16235 0.19326 0.28747 0.33174 Eigenvalues --- 0.33806 0.34497 0.34763 0.35140 0.35763 Eigenvalues --- 0.35880 0.36168 0.36926 0.40017 0.62900 Eigenvalues --- 0.71268 0.84270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-8.49760658D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19546 0.11931 -0.35732 -0.03052 0.07307 Iteration 1 RMS(Cart)= 0.00078807 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51944 0.00002 -0.00001 0.00002 0.00000 2.51944 R2 2.04108 0.00000 -0.00002 0.00000 -0.00002 2.04107 R3 2.04572 0.00003 0.00003 0.00005 0.00007 2.04579 R4 6.40510 0.00000 0.00256 -0.00058 0.00199 6.40708 R5 2.51991 0.00000 0.00001 -0.00001 0.00000 2.51991 R6 2.04103 0.00000 -0.00003 -0.00001 -0.00004 2.04100 R7 2.04365 0.00000 0.00002 -0.00001 0.00001 2.04367 R8 5.13995 0.00000 0.00123 -0.00115 0.00008 5.14003 R9 2.77957 0.00000 0.00002 0.00001 0.00003 2.77960 R10 2.06713 0.00000 0.00000 -0.00002 -0.00002 2.06711 R11 2.06686 0.00001 -0.00001 0.00004 0.00002 2.06688 R12 5.19266 0.00000 0.00185 -0.00066 0.00118 5.19384 R13 5.40566 0.00000 0.00294 -0.00112 0.00182 5.40748 R14 2.04476 -0.00001 0.00000 0.00000 0.00001 2.04476 R15 2.04362 0.00001 0.00002 0.00000 0.00002 2.04364 R16 2.50833 -0.00002 0.00000 -0.00001 -0.00001 2.50832 R17 2.04345 0.00001 0.00001 0.00001 0.00003 2.04348 R18 2.04832 -0.00002 -0.00001 -0.00002 -0.00003 2.04829 A1 2.15118 -0.00001 0.00005 -0.00002 0.00004 2.15121 A2 2.15553 0.00001 -0.00001 0.00005 0.00004 2.15557 A3 2.04564 -0.00002 -0.00018 -0.00008 -0.00026 2.04538 A4 1.97645 -0.00001 -0.00005 -0.00003 -0.00007 1.97638 A5 1.76157 0.00001 0.00032 0.00010 0.00043 1.76200 A6 2.15177 0.00000 0.00011 0.00002 0.00013 2.15190 A7 2.15411 0.00000 -0.00010 -0.00003 -0.00013 2.15398 A8 1.52368 0.00000 -0.00064 -0.00015 -0.00078 1.52291 A9 1.97725 0.00000 -0.00001 0.00001 0.00001 1.97726 A10 1.69842 -0.00001 -0.00025 0.00016 -0.00010 1.69832 A11 2.16673 -0.00001 -0.00012 -0.00005 -0.00016 2.16657 A12 2.12037 0.00001 0.00008 0.00003 0.00010 2.12047 A13 1.99599 0.00001 0.00004 0.00002 0.00006 1.99604 A14 2.16709 0.00000 -0.00004 0.00002 -0.00001 2.16707 A15 2.12075 0.00000 0.00005 -0.00001 0.00004 2.12079 A16 1.99528 0.00000 -0.00001 -0.00001 -0.00003 1.99525 A17 1.97308 0.00000 -0.00005 0.00002 -0.00003 1.97305 A18 2.15386 0.00000 0.00001 -0.00001 0.00001 2.15388 A19 2.15624 0.00000 0.00004 -0.00001 0.00002 2.15626 A20 1.83080 0.00001 -0.00047 -0.00016 -0.00063 1.83017 A21 1.55468 0.00000 -0.00028 -0.00019 -0.00047 1.55420 A22 2.15596 0.00000 0.00003 0.00001 0.00003 2.15599 A23 2.15421 0.00000 0.00000 -0.00002 -0.00001 2.15420 A24 1.97301 0.00000 -0.00003 0.00001 -0.00002 1.97299 A25 2.53699 0.00002 0.00028 0.00038 0.00066 2.53765 A26 2.15077 0.00002 0.00048 0.00030 0.00079 2.15156 D1 -3.12995 0.00001 0.00006 -0.00002 0.00004 -3.12991 D2 -0.00205 0.00000 0.00005 -0.00002 0.00003 -0.00202 D3 0.00351 0.00000 -0.00004 -0.00006 -0.00010 0.00341 D4 3.13140 0.00000 -0.00005 -0.00006 -0.00010 3.13130 D5 -0.92557 0.00000 0.00046 0.00002 0.00047 -0.92509 D6 2.20233 0.00000 0.00045 0.00002 0.00047 2.20279 D7 1.66658 0.00001 0.00015 0.00016 0.00032 1.66690 D8 -2.23154 0.00000 0.00041 0.00016 0.00056 -2.23097 D9 -3.12530 0.00000 -0.00005 -0.00001 -0.00006 -3.12535 D10 0.00033 0.00000 -0.00006 -0.00003 -0.00008 0.00025 D11 0.00434 0.00000 -0.00003 0.00002 -0.00001 0.00432 D12 3.12996 0.00000 -0.00005 0.00000 -0.00004 3.12992 D13 1.46532 0.00000 0.00067 -0.00011 0.00056 1.46589 D14 -1.69223 0.00000 0.00066 -0.00012 0.00054 -1.69170 D15 -2.22845 -0.00001 -0.00046 -0.00044 -0.00091 -2.22936 D16 1.90408 -0.00001 -0.00050 -0.00044 -0.00094 1.90314 D17 -0.79289 0.00000 -0.00127 -0.00021 -0.00148 -0.79437 D18 2.36152 0.00000 -0.00126 -0.00022 -0.00148 2.36004 D19 2.36365 0.00000 -0.00126 -0.00020 -0.00146 2.36219 D20 -0.76513 0.00000 -0.00125 -0.00020 -0.00145 -0.76658 D21 2.31915 0.00000 0.00011 0.00017 0.00028 2.31943 D22 2.24120 -0.00001 0.00020 0.00016 0.00036 2.24156 D23 -0.82491 0.00000 0.00009 0.00016 0.00026 -0.82465 D24 -0.90285 -0.00001 0.00018 0.00016 0.00033 -0.90252 D25 -3.13929 0.00000 0.00010 0.00003 0.00013 -3.13916 D26 0.00203 0.00000 0.00014 0.00006 0.00019 0.00222 D27 -0.00042 0.00000 0.00007 0.00003 0.00010 -0.00032 D28 3.14090 0.00000 0.00011 0.00005 0.00016 3.14106 D29 1.98403 0.00000 0.00086 0.00066 0.00153 1.98556 D30 1.95317 0.00000 0.00060 0.00044 0.00105 1.95421 D31 -1.15781 0.00000 0.00090 0.00068 0.00158 -1.15622 D32 -1.18867 0.00000 0.00064 0.00047 0.00110 -1.18757 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002988 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-1.968288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870263 -1.443756 0.480834 2 6 0 -1.064937 1.636534 0.585651 3 6 0 -1.640682 0.789735 -0.268525 4 6 0 -1.819388 -0.647519 -0.011779 5 1 0 -1.014306 -2.500108 0.653922 6 1 0 -0.953723 2.692726 0.389191 7 1 0 -2.036785 1.129059 -1.230039 8 1 0 -2.809776 -1.031835 -0.271992 9 1 0 0.122897 -1.099911 0.740434 10 1 0 -0.672600 1.336979 1.547887 11 6 0 2.732729 -0.749092 -0.560287 12 1 0 2.123501 -1.453948 -1.110591 13 1 0 3.718155 -1.130549 -0.330168 14 6 0 2.313365 0.459827 -0.207451 15 1 0 2.921253 1.166566 0.340582 16 1 0 1.325362 0.840416 -0.439530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088216 0.000000 3 C 2.478622 1.333480 0.000000 4 C 1.333229 2.478512 1.470903 0.000000 5 H 1.080086 4.137515 3.473661 2.126828 0.000000 6 H 4.138339 1.080049 2.127411 3.473815 5.199930 7 H 3.302610 2.121025 1.093867 2.165098 4.214928 8 H 2.120881 3.301546 2.164465 1.093745 2.497370 9 H 1.082584 2.987146 2.774702 2.131421 1.805897 10 H 2.984990 1.081462 2.129792 2.772348 3.954639 11 C 3.814190 4.628894 4.645411 4.586170 4.310526 12 H 3.390481 4.753363 4.462316 4.171822 3.748839 13 H 4.670053 5.601200 5.692840 5.567681 5.023973 14 C 3.772646 3.664230 3.968257 4.283008 4.536141 15 H 4.605328 4.021274 4.617820 5.088098 5.388070 16 H 3.299285 2.719988 2.971402 3.505193 4.222415 6 7 8 9 10 6 H 0.000000 7 H 2.497995 0.000000 8 H 4.213602 2.486932 0.000000 9 H 3.958103 3.676315 3.103259 0.000000 10 H 1.805452 3.101790 3.672977 2.687607 0.000000 11 C 5.132012 5.169554 5.557196 2.937035 4.515790 12 H 5.377133 4.898385 5.021818 2.748464 4.761824 13 H 6.079585 6.247794 6.528937 3.751400 5.375362 14 C 4.001960 4.518558 5.336272 2.851214 3.573038 15 H 4.164969 5.200999 6.168704 3.623202 3.795050 16 H 3.051567 3.465869 4.542330 2.569652 2.861513 11 12 13 14 15 11 C 0.000000 12 H 1.082042 0.000000 13 H 1.081447 1.804596 0.000000 14 C 1.327345 2.124676 2.125509 0.000000 15 H 2.125288 3.099904 2.522240 1.081363 0.000000 16 H 2.126453 2.520210 3.101954 1.083909 1.806049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748488 -1.531894 0.442513 2 6 0 -1.326624 1.501105 0.381268 3 6 0 -1.696059 0.560548 -0.488812 4 6 0 -1.726307 -0.878414 -0.185447 5 1 0 -0.781497 -2.591619 0.648616 6 1 0 -1.323361 2.555758 0.148455 7 1 0 -2.020497 0.815056 -1.501981 8 1 0 -2.627298 -1.392878 -0.531594 9 1 0 0.160225 -1.057226 0.790247 10 1 0 -1.010815 1.285576 1.392887 11 6 0 2.836973 -0.423964 -0.239401 12 1 0 2.383296 -1.217884 -0.817920 13 1 0 3.829515 -0.670370 0.112266 14 6 0 2.236980 0.733575 0.009514 15 1 0 2.689360 1.529117 0.585545 16 1 0 1.242220 0.978731 -0.344335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3693576 1.6129144 1.2652377 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6627203443 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000051 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.705866805825E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001064 -0.000005442 0.000005211 2 6 -0.000000627 -0.000012581 0.000002019 3 6 -0.000001490 0.000005307 -0.000000123 4 6 -0.000000463 0.000008232 -0.000004682 5 1 -0.000008399 0.000000507 -0.000000078 6 1 0.000000456 0.000001870 -0.000005128 7 1 0.000000696 -0.000001017 0.000001479 8 1 -0.000004402 -0.000002723 -0.000003425 9 1 0.000012355 -0.000001387 0.000004424 10 1 -0.000001337 0.000001649 -0.000005039 11 6 -0.000001166 0.000000346 -0.000008809 12 1 -0.000006986 0.000013904 0.000008740 13 1 0.000002933 0.000001341 0.000001806 14 6 -0.000000348 -0.000001626 -0.000019958 15 1 0.000002391 0.000001486 0.000003028 16 1 0.000005323 -0.000009866 0.000020534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020534 RMS 0.000006559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016346 RMS 0.000005231 Search for a local minimum. Step number 51 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 DE= -2.56D-08 DEPred=-1.97D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.55D-03 DXMaxT set to 1.25D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 -1 1 1 0 -1 0 0 -1 -1 1 1 0 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00054 0.00061 0.00136 0.00702 Eigenvalues --- 0.01360 0.01511 0.01786 0.02014 0.02137 Eigenvalues --- 0.02426 0.02635 0.02758 0.03456 0.03489 Eigenvalues --- 0.04414 0.06232 0.08997 0.11503 0.12924 Eigenvalues --- 0.14464 0.15153 0.15419 0.15922 0.16047 Eigenvalues --- 0.16058 0.16215 0.20376 0.28563 0.32555 Eigenvalues --- 0.33829 0.34130 0.34771 0.35139 0.35814 Eigenvalues --- 0.35877 0.36186 0.36533 0.39982 0.62917 Eigenvalues --- 0.72170 0.82303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-4.54317907D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.69438 -0.75832 0.03749 0.01418 0.01227 Iteration 1 RMS(Cart)= 0.00048922 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51944 0.00001 0.00000 -0.00001 0.00000 2.51944 R2 2.04107 0.00000 -0.00001 0.00001 0.00000 2.04107 R3 2.04579 0.00001 0.00006 -0.00002 0.00003 2.04582 R4 6.40708 0.00000 0.00055 0.00036 0.00092 6.40800 R5 2.51991 -0.00001 0.00000 0.00000 0.00000 2.51992 R6 2.04100 0.00000 -0.00002 0.00001 -0.00001 2.04098 R7 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R8 5.14003 0.00000 -0.00015 0.00001 -0.00014 5.13989 R9 2.77960 0.00000 0.00002 -0.00001 0.00001 2.77962 R10 2.06711 0.00000 -0.00002 0.00000 -0.00002 2.06709 R11 2.06688 0.00001 0.00002 0.00001 0.00003 2.06691 R12 5.19384 0.00000 -0.00001 -0.00024 -0.00025 5.19359 R13 5.40748 0.00000 0.00077 -0.00079 -0.00002 5.40746 R14 2.04476 -0.00001 0.00000 -0.00001 -0.00001 2.04475 R15 2.04364 0.00000 0.00001 0.00000 0.00001 2.04365 R16 2.50832 -0.00001 -0.00001 -0.00001 -0.00002 2.50830 R17 2.04348 0.00000 0.00002 0.00000 0.00002 2.04350 R18 2.04829 -0.00001 -0.00002 -0.00002 -0.00004 2.04825 A1 2.15121 -0.00001 0.00000 -0.00002 -0.00002 2.15119 A2 2.15557 0.00001 0.00004 0.00002 0.00006 2.15562 A3 2.04538 -0.00001 -0.00016 0.00023 0.00008 2.04546 A4 1.97638 0.00000 -0.00004 0.00001 -0.00003 1.97634 A5 1.76200 0.00001 0.00031 0.00005 0.00035 1.76235 A6 2.15190 -0.00001 0.00007 -0.00003 0.00004 2.15194 A7 2.15398 0.00000 -0.00008 0.00002 -0.00006 2.15392 A8 1.52291 0.00000 -0.00031 0.00025 -0.00006 1.52284 A9 1.97726 0.00000 0.00001 0.00001 0.00002 1.97728 A10 1.69832 0.00000 -0.00016 0.00016 0.00000 1.69832 A11 2.16657 0.00000 -0.00010 0.00000 -0.00010 2.16647 A12 2.12047 0.00000 0.00006 0.00001 0.00007 2.12055 A13 1.99604 0.00000 0.00004 -0.00001 0.00002 1.99607 A14 2.16707 0.00000 0.00000 0.00002 0.00002 2.16709 A15 2.12079 0.00000 0.00002 -0.00001 0.00000 2.12079 A16 1.99525 0.00000 -0.00002 -0.00001 -0.00003 1.99522 A17 1.97305 0.00000 -0.00001 0.00002 0.00002 1.97307 A18 2.15388 0.00000 -0.00001 -0.00002 -0.00003 2.15385 A19 2.15626 0.00000 0.00001 -0.00001 0.00001 2.15627 A20 1.83017 0.00001 -0.00019 0.00003 -0.00016 1.83001 A21 1.55420 0.00001 -0.00012 0.00009 -0.00002 1.55418 A22 2.15599 0.00000 0.00002 0.00000 0.00003 2.15602 A23 2.15420 -0.00001 -0.00002 -0.00003 -0.00006 2.15414 A24 1.97299 0.00000 0.00000 0.00003 0.00003 1.97302 A25 2.53765 0.00002 0.00026 0.00045 0.00071 2.53836 A26 2.15156 0.00002 0.00031 0.00040 0.00071 2.15227 D1 -3.12991 0.00000 0.00002 0.00000 0.00002 -3.12989 D2 -0.00202 0.00000 0.00002 -0.00001 0.00001 -0.00201 D3 0.00341 0.00000 -0.00006 0.00003 -0.00004 0.00337 D4 3.13130 0.00000 -0.00007 0.00002 -0.00005 3.13125 D5 -0.92509 0.00000 0.00034 0.00032 0.00066 -0.92443 D6 2.20279 0.00000 0.00034 0.00032 0.00065 2.20344 D7 1.66690 0.00001 0.00013 -0.00002 0.00011 1.66701 D8 -2.23097 0.00000 0.00030 0.00018 0.00048 -2.23049 D9 -3.12535 0.00000 -0.00002 0.00001 -0.00002 -3.12537 D10 0.00025 0.00000 -0.00004 0.00000 -0.00004 0.00020 D11 0.00432 0.00000 0.00000 -0.00001 -0.00001 0.00432 D12 3.12992 0.00000 -0.00001 -0.00002 -0.00004 3.12989 D13 1.46589 0.00000 0.00037 -0.00034 0.00003 1.46592 D14 -1.69170 0.00000 0.00035 -0.00035 0.00000 -1.69170 D15 -2.22936 0.00000 -0.00025 -0.00009 -0.00034 -2.22970 D16 1.90314 0.00000 -0.00028 -0.00010 -0.00038 1.90277 D17 -0.79437 0.00000 -0.00076 -0.00013 -0.00089 -0.79527 D18 2.36004 0.00000 -0.00076 -0.00013 -0.00089 2.35916 D19 2.36219 0.00000 -0.00075 -0.00012 -0.00087 2.36132 D20 -0.76658 0.00000 -0.00075 -0.00011 -0.00086 -0.76744 D21 2.31943 0.00000 0.00001 0.00025 0.00025 2.31969 D22 2.24156 0.00000 0.00003 0.00032 0.00035 2.24191 D23 -0.82465 0.00000 -0.00001 0.00025 0.00024 -0.82441 D24 -0.90252 0.00000 0.00001 0.00032 0.00033 -0.90219 D25 -3.13916 0.00000 0.00007 -0.00001 0.00006 -3.13911 D26 0.00222 0.00000 0.00011 0.00000 0.00011 0.00233 D27 -0.00032 0.00000 0.00005 -0.00001 0.00004 -0.00028 D28 3.14106 0.00000 0.00009 0.00000 0.00009 3.14116 D29 1.98556 0.00000 0.00045 0.00036 0.00082 1.98637 D30 1.95421 0.00000 0.00029 0.00033 0.00062 1.95484 D31 -1.15622 0.00000 0.00049 0.00037 0.00086 -1.15536 D32 -1.18757 0.00000 0.00033 0.00034 0.00067 -1.18690 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-9.762824D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3332 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0826 -DE/DX = 0.0 ! ! R4 R(1,12) 3.3905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3335 -DE/DX = 0.0 ! ! R6 R(2,6) 1.08 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0815 -DE/DX = 0.0 ! ! R8 R(2,16) 2.72 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4709 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0937 -DE/DX = 0.0 ! ! R12 R(9,12) 2.7485 -DE/DX = 0.0 ! ! R13 R(10,16) 2.8615 -DE/DX = 0.0 ! ! R14 R(11,12) 1.082 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0814 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3273 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2554 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.505 -DE/DX = 0.0 ! ! A3 A(4,1,12) 117.1915 -DE/DX = 0.0 ! ! A4 A(5,1,9) 113.2381 -DE/DX = 0.0 ! ! A5 A(5,1,12) 100.955 -DE/DX = 0.0 ! ! A6 A(3,2,6) 123.2946 -DE/DX = 0.0 ! ! A7 A(3,2,10) 123.4138 -DE/DX = 0.0 ! ! A8 A(3,2,16) 87.2561 -DE/DX = 0.0 ! ! A9 A(6,2,10) 113.2886 -DE/DX = 0.0 ! ! A10 A(6,2,16) 97.3065 -DE/DX = 0.0 ! ! A11 A(2,3,4) 124.1353 -DE/DX = 0.0 ! ! A12 A(2,3,7) 121.4942 -DE/DX = 0.0 ! ! A13 A(4,3,7) 114.3648 -DE/DX = 0.0 ! ! A14 A(1,4,3) 124.1641 -DE/DX = 0.0 ! ! A15 A(1,4,8) 121.5123 -DE/DX = 0.0 ! ! A16 A(3,4,8) 114.3194 -DE/DX = 0.0 ! ! A17 A(12,11,13) 113.0473 -DE/DX = 0.0 ! ! A18 A(12,11,14) 123.408 -DE/DX = 0.0 ! ! A19 A(13,11,14) 123.5445 -DE/DX = 0.0 ! ! A20 A(1,12,11) 104.8613 -DE/DX = 0.0 ! ! A21 A(9,12,11) 89.0492 -DE/DX = 0.0 ! ! A22 A(11,14,15) 123.5292 -DE/DX = 0.0 ! ! A23 A(11,14,16) 123.4267 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.044 -DE/DX = 0.0 ! ! A25 A(2,16,14) 145.3968 -DE/DX = 0.0 ! ! A26 A(10,16,14) 123.2753 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.3304 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.1157 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 0.1954 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 179.41 -DE/DX = 0.0 ! ! D5 D(12,1,4,3) -53.004 -DE/DX = 0.0 ! ! D6 D(12,1,4,8) 126.2106 -DE/DX = 0.0 ! ! D7 D(4,1,12,11) 95.5064 -DE/DX = 0.0 ! ! D8 D(5,1,12,11) -127.8254 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -179.0696 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.0141 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 0.2477 -DE/DX = 0.0 ! ! D12 D(10,2,3,7) 179.3314 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 83.9892 -DE/DX = 0.0 ! ! D14 D(16,2,3,7) -96.9271 -DE/DX = 0.0 ! ! D15 D(3,2,16,14) -127.7329 -DE/DX = 0.0 ! ! D16 D(6,2,16,14) 109.0421 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) -45.5141 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 135.2206 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) 135.3436 -DE/DX = 0.0 ! ! D20 D(7,3,4,8) -43.9217 -DE/DX = 0.0 ! ! D21 D(13,11,12,1) 132.8937 -DE/DX = 0.0 ! ! D22 D(13,11,12,9) 128.4321 -DE/DX = 0.0 ! ! D23 D(14,11,12,1) -47.2489 -DE/DX = 0.0 ! ! D24 D(14,11,12,9) -51.7106 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -179.8608 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 0.1272 -DE/DX = 0.0 ! ! D27 D(13,11,14,15) -0.0183 -DE/DX = 0.0 ! ! D28 D(13,11,14,16) 179.9697 -DE/DX = 0.0 ! ! D29 D(11,14,16,2) 113.764 -DE/DX = 0.0 ! ! D30 D(11,14,16,10) 111.9683 -DE/DX = 0.0 ! ! D31 D(15,14,16,2) -66.2468 -DE/DX = 0.0 ! ! D32 D(15,14,16,10) -68.0426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870263 -1.443756 0.480834 2 6 0 -1.064937 1.636534 0.585651 3 6 0 -1.640682 0.789735 -0.268525 4 6 0 -1.819388 -0.647519 -0.011779 5 1 0 -1.014306 -2.500108 0.653922 6 1 0 -0.953723 2.692726 0.389191 7 1 0 -2.036785 1.129059 -1.230039 8 1 0 -2.809776 -1.031835 -0.271992 9 1 0 0.122897 -1.099911 0.740434 10 1 0 -0.672600 1.336979 1.547887 11 6 0 2.732729 -0.749092 -0.560287 12 1 0 2.123501 -1.453948 -1.110591 13 1 0 3.718155 -1.130549 -0.330168 14 6 0 2.313365 0.459827 -0.207451 15 1 0 2.921253 1.166566 0.340582 16 1 0 1.325362 0.840416 -0.439530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088216 0.000000 3 C 2.478622 1.333480 0.000000 4 C 1.333229 2.478512 1.470903 0.000000 5 H 1.080086 4.137515 3.473661 2.126828 0.000000 6 H 4.138339 1.080049 2.127411 3.473815 5.199930 7 H 3.302610 2.121025 1.093867 2.165098 4.214928 8 H 2.120881 3.301546 2.164465 1.093745 2.497370 9 H 1.082584 2.987146 2.774702 2.131421 1.805897 10 H 2.984990 1.081462 2.129792 2.772348 3.954639 11 C 3.814190 4.628894 4.645411 4.586170 4.310526 12 H 3.390481 4.753363 4.462316 4.171822 3.748839 13 H 4.670053 5.601200 5.692840 5.567681 5.023973 14 C 3.772646 3.664230 3.968257 4.283008 4.536141 15 H 4.605328 4.021274 4.617820 5.088098 5.388070 16 H 3.299285 2.719988 2.971402 3.505193 4.222415 6 7 8 9 10 6 H 0.000000 7 H 2.497995 0.000000 8 H 4.213602 2.486932 0.000000 9 H 3.958103 3.676315 3.103259 0.000000 10 H 1.805452 3.101790 3.672977 2.687607 0.000000 11 C 5.132012 5.169554 5.557196 2.937035 4.515790 12 H 5.377133 4.898385 5.021818 2.748464 4.761824 13 H 6.079585 6.247794 6.528937 3.751400 5.375362 14 C 4.001960 4.518558 5.336272 2.851214 3.573038 15 H 4.164969 5.200999 6.168704 3.623202 3.795050 16 H 3.051567 3.465869 4.542330 2.569652 2.861513 11 12 13 14 15 11 C 0.000000 12 H 1.082042 0.000000 13 H 1.081447 1.804596 0.000000 14 C 1.327345 2.124676 2.125509 0.000000 15 H 2.125288 3.099904 2.522240 1.081363 0.000000 16 H 2.126453 2.520210 3.101954 1.083909 1.806049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748488 -1.531894 0.442513 2 6 0 -1.326624 1.501105 0.381268 3 6 0 -1.696059 0.560548 -0.488812 4 6 0 -1.726307 -0.878414 -0.185447 5 1 0 -0.781497 -2.591619 0.648616 6 1 0 -1.323361 2.555758 0.148455 7 1 0 -2.020497 0.815056 -1.501981 8 1 0 -2.627298 -1.392878 -0.531594 9 1 0 0.160225 -1.057226 0.790247 10 1 0 -1.010815 1.285576 1.392887 11 6 0 2.836973 -0.423964 -0.239401 12 1 0 2.383296 -1.217884 -0.817920 13 1 0 3.829515 -0.670370 0.112266 14 6 0 2.236980 0.733575 0.009514 15 1 0 2.689360 1.529117 0.585545 16 1 0 1.242220 0.978731 -0.344335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3693576 1.6129144 1.2652377 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03542 -0.98444 -0.94238 -0.80294 -0.75407 Alpha occ. eigenvalues -- -0.68351 -0.61477 -0.58625 -0.54451 -0.53774 Alpha occ. eigenvalues -- -0.52864 -0.47221 -0.44069 -0.43502 -0.41249 Alpha occ. eigenvalues -- -0.38991 -0.35952 Alpha virt. eigenvalues -- 0.01918 0.04437 0.06261 0.15947 0.19565 Alpha virt. eigenvalues -- 0.20327 0.21059 0.21324 0.21395 0.21728 Alpha virt. eigenvalues -- 0.23212 0.23329 0.23394 0.23564 0.24068 Alpha virt. eigenvalues -- 0.24149 0.24413 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03542 -0.98444 -0.94238 -0.80294 -0.75407 1 1 C 1S 0.36261 -0.01932 0.47956 0.37300 -0.02423 2 1PX -0.09809 0.02434 -0.09081 0.11246 -0.00879 3 1PY 0.09933 -0.00806 0.01456 -0.08506 0.01176 4 1PZ -0.06733 0.01070 -0.05544 0.08840 -0.00726 5 2 C 1S 0.36939 -0.04265 -0.47494 0.37144 -0.03392 6 1PX -0.03424 0.01254 0.03812 0.05945 0.01446 7 1PY -0.12846 0.01680 0.03893 0.12375 -0.00496 8 1PZ -0.08369 0.01266 0.08757 0.10326 0.00147 9 3 C 1S 0.50729 -0.07007 -0.31776 -0.28671 -0.00159 10 1PX 0.03760 0.00208 -0.02696 0.11194 0.00189 11 1PY -0.04072 0.00572 -0.23915 0.25966 -0.02578 12 1PZ 0.09598 -0.01042 -0.06944 0.16285 -0.01269 13 4 C 1S 0.50160 -0.06204 0.33058 -0.27963 0.01920 14 1PX 0.08059 -0.00017 0.10972 0.19347 -0.00950 15 1PY 0.06921 -0.01327 -0.20713 -0.19866 0.00824 16 1PZ 0.03384 0.00039 0.08088 0.17660 -0.01064 17 5 H 1S 0.12014 -0.00489 0.21121 0.22847 -0.01917 18 6 H 1S 0.12325 -0.01288 -0.21040 0.22894 -0.01771 19 7 H 1S 0.18110 -0.02687 -0.13540 -0.20019 0.00257 20 8 H 1S 0.17854 -0.02536 0.14045 -0.19583 0.01308 21 9 H 1S 0.14509 0.01451 0.17328 0.22477 -0.01164 22 10 H 1S 0.14605 -0.01241 -0.17327 0.22705 -0.00962 23 11 C 1S 0.05966 0.59769 -0.00556 -0.04649 -0.44152 24 1PX -0.01388 -0.08238 -0.00054 -0.01453 -0.14655 25 1PY 0.01615 0.15898 -0.00764 0.00021 0.28549 26 1PZ 0.00356 0.03478 -0.00078 -0.00035 0.06161 27 12 H 1S 0.02587 0.22897 0.00287 -0.01534 -0.31278 28 13 H 1S 0.02063 0.22948 -0.00212 -0.02913 -0.31255 29 14 C 1S 0.07042 0.59463 -0.01854 0.00453 0.44657 30 1PX -0.00271 0.08414 0.00137 -0.02985 -0.14262 31 1PY -0.01497 -0.16067 -0.00370 0.01969 0.28187 32 1PZ -0.00429 -0.03356 0.00150 0.00290 0.06212 33 15 H 1S 0.02593 0.22801 -0.00934 0.00447 0.31582 34 16 H 1S 0.04496 0.22416 -0.01651 0.02910 0.30846 6 7 8 9 10 O O O O O Eigenvalues -- -0.68351 -0.61477 -0.58625 -0.54451 -0.53774 1 1 C 1S -0.22899 -0.04375 0.02332 0.02269 0.01078 2 1PX -0.29994 0.11830 -0.02956 0.40372 -0.01223 3 1PY 0.08039 0.36432 0.01807 -0.08929 0.43572 4 1PZ -0.14386 0.01551 0.00362 0.18793 -0.18956 5 2 C 1S 0.22688 -0.04105 -0.00167 0.01731 -0.01403 6 1PX 0.08809 0.07346 -0.02819 0.11916 0.09754 7 1PY 0.16233 -0.32658 -0.09091 0.19939 0.44507 8 1PZ 0.28971 0.19234 -0.00984 0.39626 -0.08773 9 3 C 1S -0.30753 0.00089 0.02067 -0.00549 -0.05174 10 1PX 0.00986 0.15349 0.02244 -0.15692 0.04031 11 1PY -0.13441 -0.25151 0.01242 -0.34869 -0.05611 12 1PZ 0.19711 0.32066 0.08149 -0.20543 -0.33012 13 4 C 1S 0.31051 0.00291 -0.01647 -0.01138 0.05298 14 1PX -0.16713 0.24460 0.06327 -0.23295 0.35561 15 1PY -0.16691 0.33451 0.02837 0.26517 -0.00187 16 1PZ -0.00092 0.11949 0.05694 -0.23943 0.01837 17 5 H 1S -0.17506 -0.25140 0.00101 0.09659 -0.32250 18 6 H 1S 0.17363 -0.25139 -0.06041 0.09281 0.31423 19 7 H 1S -0.27724 -0.26407 -0.04450 0.11471 0.17124 20 8 H 1S 0.27831 -0.25987 -0.06602 0.10216 -0.18288 21 9 H 1S -0.26410 0.14711 -0.01923 0.26420 0.07881 22 10 H 1S 0.26458 0.14846 -0.00386 0.26858 -0.09700 23 11 C 1S 0.01615 -0.00105 0.00064 -0.00635 -0.00057 24 1PX 0.02299 -0.05016 0.44509 0.07957 0.07744 25 1PY 0.00845 -0.03637 0.16302 -0.05651 -0.08167 26 1PZ 0.00561 -0.03196 0.28271 0.03132 0.00415 27 12 H 1S -0.00781 0.04241 -0.29832 -0.00265 0.02028 28 13 H 1S 0.02028 -0.03070 0.30350 0.06448 0.06512 29 14 C 1S 0.00181 -0.01262 -0.00217 -0.01105 -0.00884 30 1PX 0.02404 -0.06710 0.43734 0.00573 -0.02751 31 1PY 0.00261 -0.02057 0.17045 0.07752 0.09233 32 1PZ 0.00391 -0.03044 0.28241 0.05993 0.03530 33 15 H 1S 0.00948 -0.04387 0.29898 0.05918 0.04947 34 16 H 1S -0.01451 0.04310 -0.29577 -0.00276 0.02996 11 12 13 14 15 O O O O O Eigenvalues -- -0.52864 -0.47221 -0.44069 -0.43502 -0.41249 1 1 C 1S 0.01330 0.01305 0.00848 -0.01063 -0.04479 2 1PX 0.04787 -0.29588 -0.05138 -0.12556 0.28505 3 1PY 0.06971 -0.24590 -0.02978 -0.33577 -0.12375 4 1PZ -0.00116 -0.20931 0.01190 0.01523 -0.32746 5 2 C 1S 0.00857 -0.01466 0.00192 -0.00864 0.04743 6 1PX 0.00606 0.21656 -0.07578 -0.00421 0.37733 7 1PY 0.10417 -0.14938 0.05603 0.28628 -0.10776 8 1PZ 0.04537 0.35484 0.02684 -0.19705 -0.21893 9 3 C 1S -0.00570 0.08025 0.01543 0.05044 -0.02501 10 1PX -0.02988 0.06057 -0.07228 0.08994 0.50665 11 1PY -0.05707 -0.06467 -0.05225 -0.37676 -0.01375 12 1PZ -0.06620 -0.31655 0.02865 0.20514 -0.01578 13 4 C 1S 0.00647 -0.08216 0.00218 0.04928 0.02475 14 1PX 0.03995 0.32387 0.03905 0.12652 0.07790 15 1PY 0.04627 -0.02897 0.07193 0.41291 -0.11144 16 1PZ -0.01345 -0.01405 0.04900 -0.00635 -0.49284 17 5 H 1S -0.04241 0.16786 0.03291 0.27393 0.01550 18 6 H 1S 0.06972 -0.17813 0.03971 0.26439 -0.02038 19 7 H 1S 0.03807 0.25863 -0.00664 -0.23317 -0.14077 20 8 H 1S -0.03201 -0.24998 -0.06824 -0.22688 0.14448 21 9 H 1S 0.04867 -0.30917 -0.04379 -0.21727 0.04760 22 10 H 1S 0.02014 0.31192 -0.00956 -0.21381 -0.04193 23 11 C 1S 0.00173 0.00758 0.00161 0.00355 -0.00028 24 1PX -0.25655 0.01027 -0.39361 0.06368 -0.06355 25 1PY 0.52598 0.01412 -0.15004 0.02948 -0.01718 26 1PZ 0.12563 -0.02227 -0.26468 -0.01079 0.01319 27 12 H 1S -0.25204 -0.00307 0.34505 -0.03742 0.03292 28 13 H 1S -0.23184 0.00351 -0.34279 0.04281 -0.04481 29 14 C 1S -0.00251 0.00190 0.00050 0.00709 -0.01566 30 1PX 0.28021 -0.00946 0.39728 -0.04992 0.06984 31 1PY -0.52147 -0.00435 0.15507 0.00008 -0.01135 32 1PZ -0.10233 -0.03944 0.24553 -0.08000 0.07982 33 15 H 1S -0.23886 -0.02082 0.34222 -0.04911 0.04493 34 16 H 1S -0.24840 0.01856 -0.34033 0.05730 -0.06053 16 17 18 19 20 O O V V V Eigenvalues -- -0.38991 -0.35952 0.01918 0.04437 0.06261 1 1 C 1S -0.01185 -0.02201 0.02526 -0.00132 -0.03277 2 1PX -0.06064 -0.21161 0.20323 -0.00804 0.22984 3 1PY -0.03139 0.07850 -0.08096 0.00067 -0.10430 4 1PZ 0.00868 0.50258 -0.48468 0.00879 -0.37795 5 2 C 1S -0.00538 -0.02232 -0.02262 -0.00107 -0.03543 6 1PX -0.01444 0.52739 0.52375 -0.00030 -0.39581 7 1PY 0.01637 -0.00687 -0.01625 -0.00024 0.06348 8 1PZ 0.00330 -0.14810 -0.14649 -0.00316 0.16678 9 3 C 1S 0.00743 0.00554 0.00832 -0.00004 0.00860 10 1PX -0.01987 0.38678 -0.44052 -0.00563 0.51268 11 1PY -0.01838 -0.03173 0.03814 0.00003 -0.03121 12 1PZ 0.00575 -0.19242 0.14895 0.00179 -0.15931 13 4 C 1S 0.00116 0.00546 -0.00933 -0.00037 0.00592 14 1PX 0.01088 -0.24399 -0.19635 0.00535 -0.23215 15 1PY 0.02405 0.06491 0.08555 -0.00225 0.09507 16 1PZ 0.03695 0.36332 0.38895 -0.01171 0.49239 17 5 H 1S 0.02272 0.00945 -0.00794 0.00070 0.00985 18 6 H 1S 0.01055 0.00998 0.00620 0.00038 0.01189 19 7 H 1S 0.00127 0.06247 0.04707 -0.00174 0.06094 20 8 H 1S -0.03008 0.06177 -0.04890 -0.00107 0.06024 21 9 H 1S -0.03393 0.00994 0.00144 0.00191 -0.00216 22 10 H 1S -0.00542 0.00909 -0.00247 0.00055 -0.00208 23 11 C 1S 0.00097 0.00423 -0.00082 -0.00146 -0.00309 24 1PX -0.27586 -0.01672 0.00364 0.27724 0.00616 25 1PY -0.27238 0.00207 0.00627 0.27013 0.00571 26 1PZ 0.58834 -0.01598 -0.00455 -0.59011 -0.00824 27 12 H 1S -0.00008 0.01283 0.00177 0.00115 0.00109 28 13 H 1S 0.00058 -0.01824 -0.00163 0.00070 0.00243 29 14 C 1S 0.00154 -0.01290 -0.00744 0.00101 0.00377 30 1PX -0.28045 0.04228 0.00867 -0.27731 -0.00943 31 1PY -0.26791 -0.00103 -0.00416 -0.27199 -0.00329 32 1PZ 0.58491 0.01341 0.00780 0.59218 0.00761 33 15 H 1S -0.00185 0.01441 0.00055 -0.00072 -0.00011 34 16 H 1S 0.00311 -0.02118 0.00435 -0.00039 -0.00312 21 22 23 24 25 V V V V V Eigenvalues -- 0.15947 0.19565 0.20327 0.21059 0.21324 1 1 C 1S -0.00419 -0.08442 0.01619 0.07047 -0.01033 2 1PX 0.00357 0.24916 0.01321 0.18715 0.02204 3 1PY 0.13303 0.02432 0.00011 0.09889 -0.02590 4 1PZ -0.03002 0.15013 0.00193 0.05736 0.01742 5 2 C 1S 0.00413 -0.08363 0.00770 -0.09531 0.02124 6 1PX 0.00300 0.12976 0.01046 -0.03668 0.00468 7 1PY 0.13772 0.05733 0.00652 0.08675 -0.00294 8 1PZ -0.03036 0.29231 -0.00896 -0.18342 -0.01035 9 3 C 1S -0.27111 -0.04079 0.01496 0.26940 -0.02128 10 1PX -0.00164 0.08234 -0.00261 -0.12394 0.00098 11 1PY 0.57334 0.09213 -0.00284 -0.06464 -0.00289 12 1PZ -0.13696 0.40717 -0.01426 -0.24248 -0.00040 13 4 C 1S 0.27274 -0.03200 -0.00380 -0.25016 0.04312 14 1PX 0.02566 0.37451 -0.00080 0.28220 0.00243 15 1PY 0.57962 0.01920 -0.00375 -0.00109 -0.01432 16 1PZ -0.10500 0.11170 0.00350 0.17250 0.00415 17 5 H 1S 0.21432 0.08567 -0.01122 0.04047 -0.01894 18 6 H 1S -0.21833 0.08940 -0.00988 -0.05185 -0.01303 19 7 H 1S -0.05998 0.41505 -0.02194 -0.43116 0.01847 20 8 H 1S 0.05846 0.38314 0.00257 0.45765 -0.03466 21 9 H 1S -0.09292 -0.23144 -0.01615 -0.29263 -0.00001 22 10 H 1S 0.09569 -0.26422 0.00818 0.28926 -0.00429 23 11 C 1S 0.00165 0.00605 -0.00343 0.01512 0.05655 24 1PX -0.00118 -0.00557 -0.34529 0.00158 -0.28779 25 1PY -0.00131 -0.00558 -0.14438 0.01588 0.51529 26 1PZ 0.00002 -0.00313 -0.22848 0.01178 0.10121 27 12 H 1S -0.00109 -0.00867 -0.40614 0.01445 0.25129 28 13 H 1S -0.00020 0.00148 0.39468 -0.01296 0.28725 29 14 C 1S 0.00273 0.00802 -0.00940 0.01077 -0.06838 30 1PX -0.00354 -0.01119 -0.32764 -0.00889 -0.27160 31 1PY 0.00028 0.00083 -0.15012 0.02999 0.51186 32 1PZ 0.00032 0.00078 -0.22173 0.01443 0.10751 33 15 H 1S -0.00087 -0.00083 0.40703 -0.03338 -0.24981 34 16 H 1S -0.00277 -0.01062 -0.37406 -0.00829 -0.26711 26 27 28 29 30 V V V V V Eigenvalues -- 0.21395 0.21728 0.23212 0.23329 0.23394 1 1 C 1S 0.17207 0.12270 -0.06902 -0.42723 0.07344 2 1PX -0.33852 -0.16083 0.00637 0.09825 -0.09527 3 1PY 0.10483 0.43391 -0.24693 0.31403 -0.09599 4 1PZ -0.17571 -0.17874 0.05594 -0.01083 -0.02805 5 2 C 1S -0.19913 0.05204 -0.36824 -0.24462 0.01863 6 1PX 0.13001 -0.03768 0.04516 -0.00001 -0.03896 7 1PY 0.32875 -0.42045 -0.34948 0.11215 0.01752 8 1PZ 0.34180 0.01321 0.20158 -0.02827 -0.09103 9 3 C 1S 0.42332 -0.19878 0.10361 0.18272 -0.09564 10 1PX 0.11100 -0.02806 -0.03422 0.03104 0.00819 11 1PY 0.21349 -0.15621 0.29630 0.03990 -0.04980 12 1PZ 0.19750 -0.11104 -0.13217 0.11723 0.04173 13 4 C 1S -0.32491 -0.32582 0.18734 0.14949 -0.09338 14 1PX -0.19420 -0.16762 0.11214 -0.01960 0.03159 15 1PY 0.08257 0.17556 0.07560 -0.27949 0.09740 16 1PZ -0.14945 -0.10418 0.03603 0.02997 -0.00644 17 5 H 1S -0.02600 0.34012 -0.17408 0.56725 -0.13329 18 6 H 1S -0.07069 0.35549 0.58902 0.06322 -0.05202 19 7 H 1S -0.16029 0.06713 -0.23489 -0.03040 0.10047 20 8 H 1S 0.09049 0.14853 -0.00543 -0.21347 0.11594 21 9 H 1S 0.15959 -0.11575 0.12873 0.08984 0.06388 22 10 H 1S -0.12605 -0.14307 0.00301 0.20812 0.06835 23 11 C 1S -0.00236 0.01049 0.02568 0.09118 0.51602 24 1PX -0.01524 -0.02196 -0.01817 -0.03356 -0.05432 25 1PY 0.03150 0.02075 0.02909 0.06550 0.16929 26 1PZ 0.00584 0.00073 0.00332 0.01257 0.04948 27 12 H 1S 0.01783 0.00007 -0.00836 -0.03440 -0.24761 28 13 H 1S 0.01934 0.01588 0.00018 -0.02933 -0.29541 29 14 C 1S -0.00919 -0.00821 -0.06667 -0.16043 -0.50618 30 1PX -0.01079 -0.01450 0.00117 -0.01162 -0.10945 31 1PY 0.02557 0.02398 0.00354 0.01761 0.15705 32 1PZ 0.00390 0.00632 -0.00045 -0.00048 0.02107 33 15 H 1S -0.00909 -0.00689 0.04209 0.10204 0.28134 34 16 H 1S -0.01015 -0.01040 0.04058 0.09088 0.24138 31 32 33 34 V V V V Eigenvalues -- 0.23564 0.24068 0.24149 0.24413 1 1 C 1S -0.15053 -0.13385 -0.15605 -0.35114 2 1PX -0.28102 -0.03011 -0.03213 -0.17545 3 1PY -0.13920 -0.02797 -0.03567 -0.08978 4 1PZ -0.10319 -0.00963 -0.01208 -0.07426 5 2 C 1S -0.21433 0.21700 0.23659 0.18631 6 1PX -0.09138 0.03472 0.02755 0.02986 7 1PY 0.02667 -0.02550 -0.01934 -0.03633 8 1PZ -0.29223 0.10695 0.12396 0.05441 9 3 C 1S -0.15986 0.01603 0.02088 -0.00995 10 1PX 0.03751 -0.06372 -0.07239 -0.07252 11 1PY -0.06805 -0.02600 -0.02637 -0.03858 12 1PZ 0.18404 -0.14649 -0.16088 -0.13517 13 4 C 1S -0.16866 0.00224 0.00819 -0.02827 14 1PX 0.14979 0.10002 0.11049 0.21041 15 1PY 0.14443 0.00343 -0.00105 0.03350 16 1PZ 0.02113 0.06748 0.07676 0.11519 17 5 H 1S -0.02103 0.06225 0.07144 0.15183 18 6 H 1S 0.05349 -0.09640 -0.11477 -0.07385 19 7 H 1S 0.25103 -0.12149 -0.13764 -0.09438 20 8 H 1S 0.26057 0.07878 0.08161 0.18389 21 9 H 1S 0.38010 0.11959 0.14161 0.43031 22 10 H 1S 0.40141 -0.24613 -0.27487 -0.18308 23 11 C 1S -0.24105 -0.22336 -0.09211 0.21527 24 1PX -0.05436 0.17708 -0.34270 0.12906 25 1PY 0.03248 0.25166 -0.00372 -0.14501 26 1PZ -0.01337 0.19751 -0.16455 -0.01200 27 12 H 1S 0.14533 0.44871 -0.15334 -0.18726 28 13 H 1S 0.21225 -0.01169 0.36730 -0.25250 29 14 C 1S 0.01066 -0.22219 -0.19113 0.25147 30 1PX 0.08926 -0.17429 0.34972 -0.13711 31 1PY -0.10042 -0.25229 0.02481 0.14891 32 1PZ -0.01365 -0.19853 0.17385 -0.00414 33 15 H 1S 0.02138 0.44928 -0.10327 -0.19301 34 16 H 1S 0.05651 -0.01213 0.44613 -0.30578 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12048 2 1PX 0.04941 1.07421 3 1PY -0.02979 0.05189 1.11254 4 1PZ 0.03441 0.00820 0.01044 1.02373 5 2 C 1S -0.01023 0.01305 -0.01338 -0.03427 1.11952 6 1PX -0.03774 -0.05149 0.00672 0.18563 0.02198 7 1PY 0.00802 -0.01208 0.00824 0.02031 0.04549 8 1PZ 0.00706 -0.00272 0.00062 -0.03464 0.04210 9 3 C 1S -0.00465 -0.00917 -0.01923 0.01136 0.32532 10 1PX -0.00270 -0.00214 0.01157 -0.02209 0.14836 11 1PY 0.00993 -0.00862 0.02857 -0.00915 0.34789 12 1PZ -0.00961 0.02341 -0.01319 -0.01809 0.33633 13 4 C 1S 0.32562 -0.37149 0.26068 -0.24374 -0.00458 14 1PX 0.37465 -0.11172 0.19192 -0.58188 -0.00716 15 1PY -0.23660 0.18688 -0.01375 0.30206 -0.01214 16 1PZ 0.24403 -0.58535 0.30960 0.62078 -0.00205 17 5 H 1S 0.55656 -0.05258 -0.79696 0.14081 0.00372 18 6 H 1S 0.00376 -0.00311 0.00238 0.01172 0.55682 19 7 H 1S 0.03239 -0.05944 0.03640 0.04346 -0.00807 20 8 H 1S -0.00733 0.02510 -0.00028 0.00728 0.03251 21 9 H 1S 0.55318 0.67101 0.37991 0.25118 0.00212 22 10 H 1S 0.00236 -0.00574 0.00910 0.00487 0.55331 23 11 C 1S -0.00601 -0.00682 -0.00322 -0.00186 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1PY 0.97366 12 1PZ -0.01809 1.05023 13 4 C 1S -0.45778 0.12003 1.10560 14 1PX -0.04500 -0.03892 -0.05547 1.03656 15 1PY -0.63985 0.18761 -0.02171 0.03335 0.98828 16 1PZ 0.14944 0.11187 -0.02477 0.02110 0.01743 17 5 H 1S -0.07743 0.02166 -0.01437 -0.00870 -0.00293 18 6 H 1S -0.00021 -0.00883 0.05248 0.00658 0.07896 19 7 H 1S 0.19111 -0.74164 -0.02046 0.00684 -0.03043 20 8 H 1S 0.02645 -0.00091 0.56270 -0.65810 -0.38171 21 9 H 1S 0.02826 -0.00457 0.00420 -0.01357 0.00947 22 10 H 1S -0.01282 -0.01153 -0.01905 0.00085 -0.02835 23 11 C 1S -0.00036 -0.00047 0.00032 -0.00070 0.00002 24 1PX 0.00043 0.00003 -0.00026 0.00071 0.00013 25 1PY 0.00015 -0.00109 -0.00017 0.00109 -0.00015 26 1PZ -0.00024 0.00094 -0.00008 0.00058 -0.00037 27 12 H 1S -0.00018 -0.00030 0.00028 0.00022 -0.00025 28 13 H 1S 0.00014 0.00103 -0.00031 0.00008 -0.00003 29 14 C 1S -0.00039 0.00403 -0.00091 -0.00110 -0.00031 30 1PX 0.00067 -0.00557 0.00131 0.00205 0.00020 31 1PY 0.00035 0.00145 -0.00037 -0.00018 0.00024 32 1PZ 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-0.00013 0.00033 34 16 H 1S -0.00009 0.00022 0.00613 0.00277 0.00055 21 22 23 24 25 21 9 H 1S 0.84062 22 10 H 1S 0.01437 0.84427 23 11 C 1S 0.00359 0.00017 1.11665 24 1PX -0.01168 0.00033 0.02876 1.09493 25 1PY -0.00438 0.00061 -0.05744 0.02187 1.03932 26 1PZ 0.00903 -0.00051 -0.01199 0.05320 0.02603 27 12 H 1S 0.01220 0.00015 0.55369 -0.36549 -0.58051 28 13 H 1S 0.00101 -0.00035 0.55405 0.74892 -0.15845 29 14 C 1S 0.00469 -0.00219 0.32487 -0.23123 0.44686 30 1PX -0.01199 0.00076 0.23193 0.10404 0.41982 31 1PY -0.01106 -0.00078 -0.44718 0.41895 -0.30618 32 1PZ 0.00937 0.00338 -0.09554 -0.22809 -0.40203 33 15 H 1S 0.00090 0.00134 -0.00387 -0.00160 -0.01807 34 16 H 1S 0.01757 0.00891 -0.00393 0.01624 -0.01026 26 27 28 29 30 26 1PZ 1.04004 27 12 H 1S -0.43857 0.85538 28 13 H 1S 0.27820 -0.00549 0.85787 29 14 C 1S 0.09641 -0.00405 -0.00324 1.11835 30 1PX -0.22767 0.00282 -0.01765 -0.03367 1.09942 31 1PY -0.40165 0.01771 0.01137 0.05764 0.01888 32 1PZ 0.70874 0.00820 -0.00379 0.01097 0.05720 33 15 H 1S -0.00959 0.09113 -0.02605 0.55391 0.36554 34 16 H 1S 0.00227 -0.02597 0.09081 0.55321 -0.74684 31 32 33 34 31 1PY 1.03562 32 1PZ 0.02734 1.03586 33 15 H 1S 0.58170 0.43774 0.85822 34 16 H 1S 0.15732 -0.27850 -0.00505 0.84852 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12048 2 1PX 0.00000 1.07421 3 1PY 0.00000 0.00000 1.11254 4 1PZ 0.00000 0.00000 0.00000 1.02373 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11952 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03522 7 1PY 0.00000 1.08589 8 1PZ 0.00000 0.00000 1.09725 9 3 C 1S 0.00000 0.00000 0.00000 1.10622 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97930 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97366 12 1PZ 0.00000 1.05023 13 4 C 1S 0.00000 0.00000 1.10560 14 1PX 0.00000 0.00000 0.00000 1.03656 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98828 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98651 17 5 H 1S 0.00000 0.85153 18 6 H 1S 0.00000 0.00000 0.85079 19 7 H 1S 0.00000 0.00000 0.00000 0.85894 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85848 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84062 22 10 H 1S 0.00000 0.84427 23 11 C 1S 0.00000 0.00000 1.11665 24 1PX 0.00000 0.00000 0.00000 1.09493 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03932 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.04004 27 12 H 1S 0.00000 0.85538 28 13 H 1S 0.00000 0.00000 0.85787 29 14 C 1S 0.00000 0.00000 0.00000 1.11835 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09942 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03562 32 1PZ 0.00000 1.03586 33 15 H 1S 0.00000 0.00000 0.85822 34 16 H 1S 0.00000 0.00000 0.00000 0.84852 Gross orbital populations: 1 1 1 C 1S 1.12048 2 1PX 1.07421 3 1PY 1.11254 4 1PZ 1.02373 5 2 C 1S 1.11952 6 1PX 1.03522 7 1PY 1.08589 8 1PZ 1.09725 9 3 C 1S 1.10622 10 1PX 0.97930 11 1PY 0.97366 12 1PZ 1.05023 13 4 C 1S 1.10560 14 1PX 1.03656 15 1PY 0.98828 16 1PZ 0.98651 17 5 H 1S 0.85153 18 6 H 1S 0.85079 19 7 H 1S 0.85894 20 8 H 1S 0.85848 21 9 H 1S 0.84062 22 10 H 1S 0.84427 23 11 C 1S 1.11665 24 1PX 1.09493 25 1PY 1.03932 26 1PZ 1.04004 27 12 H 1S 0.85538 28 13 H 1S 0.85787 29 14 C 1S 1.11835 30 1PX 1.09942 31 1PY 1.03562 32 1PZ 1.03586 33 15 H 1S 0.85822 34 16 H 1S 0.84852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330952 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.337887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109414 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116939 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851527 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844270 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855376 13 H 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 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857870 0.000000 0.000000 0.000000 14 C 0.000000 4.289256 0.000000 0.000000 15 H 0.000000 0.000000 0.858218 0.000000 16 H 0.000000 0.000000 0.000000 0.848515 Mulliken charges: 1 1 C -0.330952 2 C -0.337887 3 C -0.109414 4 C -0.116939 5 H 0.148473 6 H 0.149206 7 H 0.141064 8 H 0.141525 9 H 0.159378 10 H 0.155730 11 C -0.290950 12 H 0.144624 13 H 0.142130 14 C -0.289256 15 H 0.141782 16 H 0.151485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023101 2 C -0.032951 3 C 0.031651 4 C 0.024586 11 C -0.004196 14 C 0.004011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1196 Y= -0.0316 Z= -0.1070 Tot= 0.1636 N-N= 1.306627203443D+02 E-N=-2.193886172893D+02 KE=-2.074662435951D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035424 -1.029520 2 O -0.984443 -0.984850 3 O -0.942377 -0.934873 4 O -0.802944 -0.803846 5 O -0.754073 -0.771870 6 O -0.683514 -0.688671 7 O -0.614768 -0.592551 8 O -0.586249 -0.574638 9 O -0.544510 -0.490463 10 O -0.537735 -0.512593 11 O -0.528636 -0.484047 12 O -0.472214 -0.476229 13 O -0.440691 -0.464162 14 O -0.435018 -0.438133 15 O -0.412491 -0.397878 16 O -0.389907 -0.373537 17 O -0.359521 -0.355452 18 V 0.019181 -0.256249 19 V 0.044365 -0.237660 20 V 0.062612 -0.228583 21 V 0.159475 -0.178756 22 V 0.195648 -0.204020 23 V 0.203274 -0.231047 24 V 0.210587 -0.231816 25 V 0.213238 -0.154163 26 V 0.213951 -0.157438 27 V 0.217285 -0.175846 28 V 0.232118 -0.200135 29 V 0.233289 -0.213657 30 V 0.233944 -0.215195 31 V 0.235638 -0.209457 32 V 0.240675 -0.202670 33 V 0.241488 -0.200157 34 V 0.244134 -0.214446 Total kinetic energy from orbitals=-2.074662435951D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|LO915|19-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Ex1 IRC initial||0,1|C,-0.8702629894,-1.4437561676,0.4808338181 |C,-1.0649372827,1.6365344812,0.585650992|C,-1.6406819817,0.7897351288 ,-0.268525221|C,-1.8193883477,-0.647519226,-0.0117785631|H,-1.01430578 23,-2.5001075832,0.6539224186|H,-0.9537231859,2.6927257207,0.389190597 8|H,-2.0367849158,1.1290587191,-1.2300385481|H,-2.8097763557,-1.031834 6108,-0.2719917225|H,0.1228969841,-1.0999111176,0.7404341093|H,-0.6726 001384,1.3369791325,1.5478873586|C,2.7327294326,-0.7490922839,-0.56028 67796|H,2.1235014044,-1.4539482133,-1.1105914769|H,3.7181546996,-1.130 5491153,-0.3301677648|C,2.3133654875,0.4598272714,-0.2074514976|H,2.92 12527548,1.1665655183,0.3405816852|H,1.3253622167,0.8404163458,-0.4395 304061||Version=EM64W-G09RevD.01|State=1-A|HF=0.0705867|RMSD=3.115e-00 9|RMSF=6.559e-006|Dipole=-0.052453,-0.0046437,-0.03698|PG=C01 [X(C6H10 )]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 10:57:53 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" --------------- Ex1 IRC initial --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8702629894,-1.4437561676,0.4808338181 C,0,-1.0649372827,1.6365344812,0.585650992 C,0,-1.6406819817,0.7897351288,-0.268525221 C,0,-1.8193883477,-0.647519226,-0.0117785631 H,0,-1.0143057823,-2.5001075832,0.6539224186 H,0,-0.9537231859,2.6927257207,0.3891905978 H,0,-2.0367849158,1.1290587191,-1.2300385481 H,0,-2.8097763557,-1.0318346108,-0.2719917225 H,0,0.1228969841,-1.0999111176,0.7404341093 H,0,-0.6726001384,1.3369791325,1.5478873586 C,0,2.7327294326,-0.7490922839,-0.5602867796 H,0,2.1235014044,-1.4539482133,-1.1105914769 H,0,3.7181546996,-1.1305491153,-0.3301677648 C,0,2.3133654875,0.4598272714,-0.2074514976 H,0,2.9212527548,1.1665655183,0.3405816852 H,0,1.3253622167,0.8404163458,-0.4395304061 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3332 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0826 calculate D2E/DX2 analytically ! ! R4 R(1,12) 3.3905 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3335 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.08 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0815 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.72 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4709 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(9,12) 2.7485 calculate D2E/DX2 analytically ! ! R13 R(10,16) 2.8615 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.082 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3273 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.2554 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.505 calculate D2E/DX2 analytically ! ! A3 A(4,1,12) 117.1915 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 113.2381 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 100.955 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 123.2946 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 123.4138 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 87.2561 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 113.2886 calculate D2E/DX2 analytically ! ! A10 A(6,2,16) 97.3065 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 124.1353 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 121.4942 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 114.3648 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 124.1641 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 121.5123 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 114.3194 calculate D2E/DX2 analytically ! ! A17 A(12,11,13) 113.0473 calculate D2E/DX2 analytically ! ! A18 A(12,11,14) 123.408 calculate D2E/DX2 analytically ! ! A19 A(13,11,14) 123.5445 calculate D2E/DX2 analytically ! ! A20 A(1,12,11) 104.8613 calculate D2E/DX2 analytically ! ! A21 A(9,12,11) 89.0492 calculate D2E/DX2 analytically ! ! A22 A(11,14,15) 123.5292 calculate D2E/DX2 analytically ! ! A23 A(11,14,16) 123.4267 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 113.044 calculate D2E/DX2 analytically ! ! A25 A(2,16,14) 145.3968 calculate D2E/DX2 analytically ! ! A26 A(10,16,14) 123.2753 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.3304 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.1157 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 0.1954 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 179.41 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,3) -53.004 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,8) 126.2106 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,11) 95.5064 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,11) -127.8254 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) -179.0696 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) 0.0141 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 0.2477 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,7) 179.3314 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 83.9892 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,7) -96.9271 calculate D2E/DX2 analytically ! ! D15 D(3,2,16,14) -127.7329 calculate D2E/DX2 analytically ! ! D16 D(6,2,16,14) 109.0421 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) -45.5141 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 135.2206 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) 135.3436 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,8) -43.9217 calculate D2E/DX2 analytically ! ! D21 D(13,11,12,1) 132.8937 calculate D2E/DX2 analytically ! ! D22 D(13,11,12,9) 128.4321 calculate D2E/DX2 analytically ! ! D23 D(14,11,12,1) -47.2489 calculate D2E/DX2 analytically ! ! D24 D(14,11,12,9) -51.7106 calculate D2E/DX2 analytically ! ! D25 D(12,11,14,15) -179.8608 calculate D2E/DX2 analytically ! ! D26 D(12,11,14,16) 0.1272 calculate D2E/DX2 analytically ! ! D27 D(13,11,14,15) -0.0183 calculate D2E/DX2 analytically ! ! D28 D(13,11,14,16) 179.9697 calculate D2E/DX2 analytically ! ! D29 D(11,14,16,2) 113.764 calculate D2E/DX2 analytically ! ! D30 D(11,14,16,10) 111.9683 calculate D2E/DX2 analytically ! ! D31 D(15,14,16,2) -66.2468 calculate D2E/DX2 analytically ! ! D32 D(15,14,16,10) -68.0426 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870263 -1.443756 0.480834 2 6 0 -1.064937 1.636534 0.585651 3 6 0 -1.640682 0.789735 -0.268525 4 6 0 -1.819388 -0.647519 -0.011779 5 1 0 -1.014306 -2.500108 0.653922 6 1 0 -0.953723 2.692726 0.389191 7 1 0 -2.036785 1.129059 -1.230039 8 1 0 -2.809776 -1.031835 -0.271992 9 1 0 0.122897 -1.099911 0.740434 10 1 0 -0.672600 1.336979 1.547887 11 6 0 2.732729 -0.749092 -0.560287 12 1 0 2.123501 -1.453948 -1.110591 13 1 0 3.718155 -1.130549 -0.330168 14 6 0 2.313365 0.459827 -0.207451 15 1 0 2.921253 1.166566 0.340582 16 1 0 1.325362 0.840416 -0.439530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088216 0.000000 3 C 2.478622 1.333480 0.000000 4 C 1.333229 2.478512 1.470903 0.000000 5 H 1.080086 4.137515 3.473661 2.126828 0.000000 6 H 4.138339 1.080049 2.127411 3.473815 5.199930 7 H 3.302610 2.121025 1.093867 2.165098 4.214928 8 H 2.120881 3.301546 2.164465 1.093745 2.497370 9 H 1.082584 2.987146 2.774702 2.131421 1.805897 10 H 2.984990 1.081462 2.129792 2.772348 3.954639 11 C 3.814190 4.628894 4.645411 4.586170 4.310526 12 H 3.390481 4.753363 4.462316 4.171822 3.748839 13 H 4.670053 5.601200 5.692840 5.567681 5.023973 14 C 3.772646 3.664230 3.968257 4.283008 4.536141 15 H 4.605328 4.021274 4.617820 5.088098 5.388070 16 H 3.299285 2.719988 2.971402 3.505193 4.222415 6 7 8 9 10 6 H 0.000000 7 H 2.497995 0.000000 8 H 4.213602 2.486932 0.000000 9 H 3.958103 3.676315 3.103259 0.000000 10 H 1.805452 3.101790 3.672977 2.687607 0.000000 11 C 5.132012 5.169554 5.557196 2.937035 4.515790 12 H 5.377133 4.898385 5.021818 2.748464 4.761824 13 H 6.079585 6.247794 6.528937 3.751400 5.375362 14 C 4.001960 4.518558 5.336272 2.851214 3.573038 15 H 4.164969 5.200999 6.168704 3.623202 3.795050 16 H 3.051567 3.465869 4.542330 2.569652 2.861513 11 12 13 14 15 11 C 0.000000 12 H 1.082042 0.000000 13 H 1.081447 1.804596 0.000000 14 C 1.327345 2.124676 2.125509 0.000000 15 H 2.125288 3.099904 2.522240 1.081363 0.000000 16 H 2.126453 2.520210 3.101954 1.083909 1.806049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748488 -1.531894 0.442513 2 6 0 -1.326624 1.501105 0.381268 3 6 0 -1.696059 0.560548 -0.488812 4 6 0 -1.726307 -0.878414 -0.185447 5 1 0 -0.781497 -2.591619 0.648616 6 1 0 -1.323361 2.555758 0.148455 7 1 0 -2.020497 0.815056 -1.501981 8 1 0 -2.627298 -1.392878 -0.531594 9 1 0 0.160225 -1.057226 0.790247 10 1 0 -1.010815 1.285576 1.392887 11 6 0 2.836973 -0.423964 -0.239401 12 1 0 2.383296 -1.217884 -0.817920 13 1 0 3.829515 -0.670370 0.112266 14 6 0 2.236980 0.733575 0.009514 15 1 0 2.689360 1.529117 0.585545 16 1 0 1.242220 0.978731 -0.344335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3693576 1.6129144 1.2652377 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.414437121325 -2.894859983716 0.836228112784 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 -2.506956770261 2.836677344100 0.720492330786 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 -3.205086304779 1.059281816080 -0.923719917868 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 C4 Shell 4 SP 6 bf 13 - 16 -3.262246726828 -1.659960982867 -0.350443258508 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 H5 Shell 5 S 6 bf 17 - 17 -1.476815835637 -4.897451090411 1.225706102802 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 18 - 18 -2.500790154992 4.829682471266 0.280539778624 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 19 - 19 -3.818185413386 1.540232219481 -2.838331953662 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 H8 Shell 8 S 6 bf 20 - 20 -4.964873758855 -2.632158170651 -1.004567672799 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 H9 Shell 9 S 6 bf 21 - 21 0.302781825202 -1.997867375267 1.493350751445 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 H10 Shell 10 S 6 bf 22 - 22 -1.910163847250 2.429386424426 2.632174655265 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 C11 Shell 11 SP 6 bf 23 - 26 5.361101599644 -0.801175163610 -0.452402565261 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 H12 Shell 12 S 6 bf 27 - 27 4.503776944489 -2.301467302207 -1.545644332358 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 H13 Shell 13 S 6 bf 28 - 28 7.236735226497 -1.266816552440 0.212152533146 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 C14 Shell 14 SP 6 bf 29 - 32 4.227279865962 1.386255744977 0.017978445206 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 H15 Shell 15 S 6 bf 33 - 33 5.082153058602 2.889612483587 1.106519503781 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 H16 Shell 16 S 6 bf 34 - 34 2.347454700859 1.849534242433 -0.650698249078 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 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6627203443 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.705866805817E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.88D-01 Max=3.11D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.52D-02 Max=2.31D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.46D-03 Max=5.32D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-04 Max=4.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.53D-04 Max=9.44D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.25D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 50 RMS=3.88D-06 Max=3.67D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=4.56D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=3.66D-08 Max=1.91D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 46.18 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03542 -0.98444 -0.94238 -0.80294 -0.75407 Alpha occ. eigenvalues -- -0.68351 -0.61477 -0.58625 -0.54451 -0.53774 Alpha occ. eigenvalues -- -0.52864 -0.47221 -0.44069 -0.43502 -0.41249 Alpha occ. eigenvalues -- -0.38991 -0.35952 Alpha virt. eigenvalues -- 0.01918 0.04437 0.06261 0.15947 0.19565 Alpha virt. eigenvalues -- 0.20327 0.21059 0.21324 0.21395 0.21728 Alpha virt. eigenvalues -- 0.23212 0.23329 0.23394 0.23564 0.24068 Alpha virt. eigenvalues -- 0.24149 0.24413 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03542 -0.98444 -0.94238 -0.80294 -0.75407 1 1 C 1S 0.36261 -0.01932 0.47956 0.37300 -0.02423 2 1PX -0.09809 0.02434 -0.09081 0.11246 -0.00879 3 1PY 0.09933 -0.00806 0.01456 -0.08506 0.01176 4 1PZ -0.06733 0.01070 -0.05544 0.08840 -0.00726 5 2 C 1S 0.36939 -0.04265 -0.47494 0.37144 -0.03392 6 1PX -0.03424 0.01254 0.03812 0.05945 0.01446 7 1PY -0.12846 0.01680 0.03893 0.12375 -0.00496 8 1PZ -0.08369 0.01266 0.08757 0.10326 0.00147 9 3 C 1S 0.50729 -0.07007 -0.31776 -0.28671 -0.00159 10 1PX 0.03760 0.00208 -0.02696 0.11194 0.00189 11 1PY -0.04072 0.00572 -0.23915 0.25966 -0.02578 12 1PZ 0.09598 -0.01042 -0.06944 0.16285 -0.01269 13 4 C 1S 0.50160 -0.06204 0.33058 -0.27963 0.01920 14 1PX 0.08059 -0.00017 0.10972 0.19347 -0.00950 15 1PY 0.06921 -0.01327 -0.20713 -0.19866 0.00824 16 1PZ 0.03384 0.00039 0.08088 0.17660 -0.01064 17 5 H 1S 0.12014 -0.00489 0.21121 0.22847 -0.01917 18 6 H 1S 0.12325 -0.01288 -0.21040 0.22894 -0.01771 19 7 H 1S 0.18110 -0.02687 -0.13540 -0.20019 0.00257 20 8 H 1S 0.17854 -0.02536 0.14045 -0.19583 0.01308 21 9 H 1S 0.14509 0.01451 0.17328 0.22477 -0.01164 22 10 H 1S 0.14605 -0.01241 -0.17327 0.22705 -0.00962 23 11 C 1S 0.05966 0.59769 -0.00556 -0.04649 -0.44152 24 1PX -0.01388 -0.08238 -0.00054 -0.01453 -0.14655 25 1PY 0.01615 0.15898 -0.00764 0.00021 0.28549 26 1PZ 0.00356 0.03478 -0.00078 -0.00035 0.06161 27 12 H 1S 0.02587 0.22897 0.00287 -0.01534 -0.31278 28 13 H 1S 0.02063 0.22948 -0.00212 -0.02913 -0.31255 29 14 C 1S 0.07042 0.59463 -0.01854 0.00453 0.44657 30 1PX -0.00271 0.08414 0.00137 -0.02985 -0.14262 31 1PY -0.01497 -0.16067 -0.00370 0.01969 0.28187 32 1PZ -0.00429 -0.03356 0.00150 0.00290 0.06212 33 15 H 1S 0.02593 0.22801 -0.00934 0.00447 0.31582 34 16 H 1S 0.04496 0.22416 -0.01651 0.02910 0.30846 6 7 8 9 10 O O O O O Eigenvalues -- -0.68351 -0.61477 -0.58625 -0.54451 -0.53774 1 1 C 1S -0.22899 -0.04375 0.02332 0.02269 0.01078 2 1PX -0.29994 0.11830 -0.02956 0.40372 -0.01223 3 1PY 0.08039 0.36432 0.01807 -0.08929 0.43572 4 1PZ -0.14386 0.01551 0.00362 0.18793 -0.18956 5 2 C 1S 0.22688 -0.04105 -0.00167 0.01731 -0.01403 6 1PX 0.08809 0.07346 -0.02819 0.11916 0.09754 7 1PY 0.16233 -0.32658 -0.09091 0.19939 0.44507 8 1PZ 0.28971 0.19234 -0.00984 0.39626 -0.08773 9 3 C 1S -0.30753 0.00089 0.02067 -0.00549 -0.05174 10 1PX 0.00986 0.15349 0.02244 -0.15692 0.04031 11 1PY -0.13441 -0.25151 0.01242 -0.34869 -0.05611 12 1PZ 0.19711 0.32066 0.08149 -0.20543 -0.33012 13 4 C 1S 0.31051 0.00291 -0.01647 -0.01138 0.05298 14 1PX -0.16713 0.24460 0.06327 -0.23295 0.35561 15 1PY -0.16691 0.33451 0.02837 0.26517 -0.00187 16 1PZ -0.00092 0.11949 0.05694 -0.23943 0.01837 17 5 H 1S -0.17506 -0.25140 0.00101 0.09659 -0.32250 18 6 H 1S 0.17363 -0.25139 -0.06041 0.09281 0.31423 19 7 H 1S -0.27724 -0.26407 -0.04450 0.11471 0.17124 20 8 H 1S 0.27831 -0.25987 -0.06602 0.10216 -0.18288 21 9 H 1S -0.26410 0.14711 -0.01923 0.26420 0.07881 22 10 H 1S 0.26458 0.14846 -0.00386 0.26858 -0.09700 23 11 C 1S 0.01615 -0.00105 0.00064 -0.00635 -0.00057 24 1PX 0.02299 -0.05016 0.44509 0.07957 0.07744 25 1PY 0.00845 -0.03637 0.16302 -0.05651 -0.08167 26 1PZ 0.00561 -0.03196 0.28271 0.03132 0.00415 27 12 H 1S -0.00781 0.04241 -0.29832 -0.00265 0.02028 28 13 H 1S 0.02028 -0.03070 0.30350 0.06448 0.06512 29 14 C 1S 0.00181 -0.01262 -0.00217 -0.01105 -0.00884 30 1PX 0.02404 -0.06710 0.43734 0.00573 -0.02751 31 1PY 0.00261 -0.02057 0.17045 0.07752 0.09233 32 1PZ 0.00391 -0.03044 0.28241 0.05993 0.03530 33 15 H 1S 0.00948 -0.04387 0.29898 0.05918 0.04947 34 16 H 1S -0.01451 0.04310 -0.29577 -0.00276 0.02996 11 12 13 14 15 O O O O O Eigenvalues -- -0.52864 -0.47221 -0.44069 -0.43502 -0.41249 1 1 C 1S 0.01330 0.01305 0.00848 -0.01063 -0.04479 2 1PX 0.04787 -0.29588 -0.05138 -0.12556 0.28505 3 1PY 0.06971 -0.24590 -0.02978 -0.33577 -0.12375 4 1PZ -0.00116 -0.20931 0.01190 0.01523 -0.32746 5 2 C 1S 0.00857 -0.01466 0.00192 -0.00864 0.04743 6 1PX 0.00606 0.21656 -0.07578 -0.00421 0.37733 7 1PY 0.10417 -0.14938 0.05603 0.28628 -0.10776 8 1PZ 0.04537 0.35484 0.02684 -0.19705 -0.21893 9 3 C 1S -0.00570 0.08025 0.01543 0.05044 -0.02501 10 1PX -0.02988 0.06057 -0.07228 0.08994 0.50665 11 1PY -0.05707 -0.06467 -0.05225 -0.37676 -0.01375 12 1PZ -0.06620 -0.31655 0.02865 0.20514 -0.01578 13 4 C 1S 0.00647 -0.08216 0.00218 0.04928 0.02475 14 1PX 0.03995 0.32387 0.03905 0.12652 0.07790 15 1PY 0.04627 -0.02897 0.07193 0.41291 -0.11144 16 1PZ -0.01345 -0.01405 0.04900 -0.00635 -0.49284 17 5 H 1S -0.04241 0.16786 0.03291 0.27393 0.01550 18 6 H 1S 0.06972 -0.17813 0.03971 0.26439 -0.02038 19 7 H 1S 0.03807 0.25863 -0.00664 -0.23317 -0.14077 20 8 H 1S -0.03201 -0.24998 -0.06824 -0.22688 0.14448 21 9 H 1S 0.04867 -0.30917 -0.04379 -0.21727 0.04760 22 10 H 1S 0.02014 0.31192 -0.00956 -0.21381 -0.04193 23 11 C 1S 0.00173 0.00758 0.00161 0.00355 -0.00028 24 1PX -0.25655 0.01027 -0.39361 0.06368 -0.06355 25 1PY 0.52598 0.01412 -0.15004 0.02948 -0.01718 26 1PZ 0.12563 -0.02227 -0.26468 -0.01079 0.01319 27 12 H 1S -0.25204 -0.00307 0.34505 -0.03742 0.03292 28 13 H 1S -0.23184 0.00351 -0.34279 0.04281 -0.04481 29 14 C 1S -0.00251 0.00190 0.00050 0.00709 -0.01566 30 1PX 0.28021 -0.00946 0.39728 -0.04992 0.06984 31 1PY -0.52147 -0.00435 0.15507 0.00008 -0.01135 32 1PZ -0.10233 -0.03944 0.24553 -0.08000 0.07982 33 15 H 1S -0.23886 -0.02082 0.34222 -0.04911 0.04493 34 16 H 1S -0.24840 0.01856 -0.34033 0.05730 -0.06053 16 17 18 19 20 O O V V V Eigenvalues -- -0.38991 -0.35952 0.01918 0.04437 0.06261 1 1 C 1S -0.01185 -0.02201 0.02526 -0.00132 -0.03277 2 1PX -0.06064 -0.21161 0.20323 -0.00804 0.22984 3 1PY -0.03139 0.07850 -0.08096 0.00067 -0.10430 4 1PZ 0.00868 0.50258 -0.48468 0.00879 -0.37795 5 2 C 1S -0.00538 -0.02232 -0.02262 -0.00107 -0.03543 6 1PX -0.01444 0.52739 0.52375 -0.00030 -0.39581 7 1PY 0.01637 -0.00687 -0.01625 -0.00024 0.06348 8 1PZ 0.00330 -0.14810 -0.14649 -0.00316 0.16678 9 3 C 1S 0.00743 0.00554 0.00832 -0.00004 0.00860 10 1PX -0.01987 0.38678 -0.44052 -0.00563 0.51268 11 1PY -0.01838 -0.03173 0.03814 0.00003 -0.03121 12 1PZ 0.00575 -0.19242 0.14895 0.00179 -0.15931 13 4 C 1S 0.00116 0.00546 -0.00933 -0.00037 0.00592 14 1PX 0.01088 -0.24399 -0.19635 0.00535 -0.23215 15 1PY 0.02405 0.06491 0.08555 -0.00225 0.09507 16 1PZ 0.03695 0.36332 0.38895 -0.01171 0.49239 17 5 H 1S 0.02272 0.00945 -0.00794 0.00070 0.00985 18 6 H 1S 0.01055 0.00998 0.00620 0.00038 0.01189 19 7 H 1S 0.00127 0.06247 0.04707 -0.00174 0.06094 20 8 H 1S -0.03008 0.06177 -0.04890 -0.00107 0.06024 21 9 H 1S -0.03393 0.00994 0.00144 0.00191 -0.00216 22 10 H 1S -0.00542 0.00909 -0.00247 0.00055 -0.00208 23 11 C 1S 0.00097 0.00423 -0.00082 -0.00146 -0.00309 24 1PX -0.27586 -0.01672 0.00364 0.27724 0.00616 25 1PY -0.27238 0.00207 0.00627 0.27013 0.00571 26 1PZ 0.58834 -0.01598 -0.00455 -0.59011 -0.00824 27 12 H 1S -0.00008 0.01283 0.00177 0.00115 0.00109 28 13 H 1S 0.00058 -0.01824 -0.00163 0.00070 0.00243 29 14 C 1S 0.00154 -0.01290 -0.00744 0.00101 0.00377 30 1PX -0.28045 0.04228 0.00867 -0.27731 -0.00943 31 1PY -0.26791 -0.00103 -0.00416 -0.27199 -0.00329 32 1PZ 0.58491 0.01341 0.00780 0.59218 0.00761 33 15 H 1S -0.00185 0.01441 0.00055 -0.00072 -0.00011 34 16 H 1S 0.00311 -0.02118 0.00435 -0.00039 -0.00312 21 22 23 24 25 V V V V V Eigenvalues -- 0.15947 0.19565 0.20327 0.21059 0.21324 1 1 C 1S -0.00419 -0.08442 0.01619 0.07047 -0.01033 2 1PX 0.00357 0.24916 0.01321 0.18715 0.02204 3 1PY 0.13303 0.02432 0.00011 0.09889 -0.02590 4 1PZ -0.03002 0.15013 0.00193 0.05736 0.01742 5 2 C 1S 0.00413 -0.08363 0.00770 -0.09531 0.02124 6 1PX 0.00300 0.12976 0.01046 -0.03668 0.00468 7 1PY 0.13772 0.05733 0.00652 0.08675 -0.00294 8 1PZ -0.03036 0.29231 -0.00896 -0.18342 -0.01035 9 3 C 1S -0.27111 -0.04079 0.01496 0.26940 -0.02128 10 1PX -0.00164 0.08234 -0.00261 -0.12394 0.00098 11 1PY 0.57334 0.09213 -0.00284 -0.06464 -0.00289 12 1PZ -0.13696 0.40717 -0.01426 -0.24248 -0.00040 13 4 C 1S 0.27274 -0.03200 -0.00380 -0.25016 0.04312 14 1PX 0.02566 0.37451 -0.00080 0.28220 0.00243 15 1PY 0.57962 0.01920 -0.00375 -0.00109 -0.01432 16 1PZ -0.10500 0.11170 0.00350 0.17250 0.00415 17 5 H 1S 0.21432 0.08567 -0.01122 0.04047 -0.01894 18 6 H 1S -0.21833 0.08940 -0.00988 -0.05185 -0.01303 19 7 H 1S -0.05998 0.41505 -0.02194 -0.43116 0.01847 20 8 H 1S 0.05846 0.38314 0.00257 0.45765 -0.03466 21 9 H 1S -0.09292 -0.23144 -0.01615 -0.29263 -0.00001 22 10 H 1S 0.09569 -0.26422 0.00818 0.28926 -0.00429 23 11 C 1S 0.00165 0.00605 -0.00343 0.01512 0.05655 24 1PX -0.00118 -0.00557 -0.34529 0.00158 -0.28779 25 1PY -0.00131 -0.00558 -0.14438 0.01588 0.51529 26 1PZ 0.00002 -0.00313 -0.22848 0.01178 0.10121 27 12 H 1S -0.00109 -0.00867 -0.40614 0.01445 0.25129 28 13 H 1S -0.00020 0.00148 0.39468 -0.01296 0.28725 29 14 C 1S 0.00273 0.00802 -0.00940 0.01077 -0.06838 30 1PX -0.00354 -0.01119 -0.32764 -0.00889 -0.27160 31 1PY 0.00028 0.00083 -0.15012 0.02999 0.51186 32 1PZ 0.00032 0.00078 -0.22173 0.01443 0.10751 33 15 H 1S -0.00087 -0.00083 0.40703 -0.03338 -0.24981 34 16 H 1S -0.00277 -0.01062 -0.37406 -0.00829 -0.26711 26 27 28 29 30 V V V V V Eigenvalues -- 0.21395 0.21728 0.23212 0.23329 0.23394 1 1 C 1S 0.17207 0.12270 -0.06902 -0.42723 0.07344 2 1PX -0.33852 -0.16083 0.00637 0.09825 -0.09527 3 1PY 0.10483 0.43390 -0.24693 0.31403 -0.09599 4 1PZ -0.17571 -0.17874 0.05594 -0.01083 -0.02805 5 2 C 1S -0.19913 0.05204 -0.36824 -0.24462 0.01863 6 1PX 0.13001 -0.03768 0.04516 -0.00001 -0.03896 7 1PY 0.32875 -0.42045 -0.34948 0.11215 0.01752 8 1PZ 0.34180 0.01321 0.20158 -0.02827 -0.09103 9 3 C 1S 0.42332 -0.19878 0.10361 0.18272 -0.09564 10 1PX 0.11100 -0.02806 -0.03422 0.03104 0.00819 11 1PY 0.21349 -0.15621 0.29630 0.03990 -0.04980 12 1PZ 0.19750 -0.11104 -0.13217 0.11723 0.04173 13 4 C 1S -0.32491 -0.32582 0.18734 0.14949 -0.09338 14 1PX -0.19420 -0.16762 0.11214 -0.01960 0.03159 15 1PY 0.08257 0.17556 0.07560 -0.27949 0.09740 16 1PZ -0.14945 -0.10418 0.03603 0.02997 -0.00644 17 5 H 1S -0.02600 0.34012 -0.17408 0.56725 -0.13329 18 6 H 1S -0.07069 0.35549 0.58902 0.06322 -0.05202 19 7 H 1S -0.16029 0.06713 -0.23489 -0.03040 0.10047 20 8 H 1S 0.09049 0.14853 -0.00543 -0.21347 0.11594 21 9 H 1S 0.15959 -0.11575 0.12873 0.08984 0.06388 22 10 H 1S -0.12605 -0.14307 0.00301 0.20812 0.06835 23 11 C 1S -0.00236 0.01049 0.02568 0.09118 0.51602 24 1PX -0.01524 -0.02196 -0.01817 -0.03356 -0.05432 25 1PY 0.03150 0.02075 0.02909 0.06550 0.16929 26 1PZ 0.00584 0.00073 0.00332 0.01257 0.04948 27 12 H 1S 0.01783 0.00007 -0.00836 -0.03440 -0.24761 28 13 H 1S 0.01934 0.01588 0.00018 -0.02933 -0.29541 29 14 C 1S -0.00919 -0.00821 -0.06667 -0.16043 -0.50618 30 1PX -0.01079 -0.01450 0.00117 -0.01162 -0.10945 31 1PY 0.02557 0.02398 0.00354 0.01761 0.15705 32 1PZ 0.00390 0.00632 -0.00045 -0.00048 0.02107 33 15 H 1S -0.00909 -0.00689 0.04209 0.10204 0.28134 34 16 H 1S -0.01015 -0.01040 0.04058 0.09088 0.24138 31 32 33 34 V V V V Eigenvalues -- 0.23564 0.24068 0.24149 0.24413 1 1 C 1S -0.15053 -0.13385 -0.15605 -0.35114 2 1PX -0.28102 -0.03011 -0.03213 -0.17545 3 1PY -0.13920 -0.02797 -0.03567 -0.08978 4 1PZ -0.10319 -0.00963 -0.01208 -0.07426 5 2 C 1S -0.21433 0.21700 0.23659 0.18631 6 1PX -0.09138 0.03472 0.02755 0.02986 7 1PY 0.02667 -0.02550 -0.01934 -0.03633 8 1PZ -0.29223 0.10695 0.12396 0.05441 9 3 C 1S -0.15986 0.01603 0.02088 -0.00995 10 1PX 0.03751 -0.06372 -0.07239 -0.07252 11 1PY -0.06805 -0.02600 -0.02637 -0.03858 12 1PZ 0.18404 -0.14649 -0.16088 -0.13517 13 4 C 1S -0.16866 0.00224 0.00819 -0.02827 14 1PX 0.14979 0.10002 0.11049 0.21041 15 1PY 0.14443 0.00343 -0.00105 0.03350 16 1PZ 0.02113 0.06748 0.07676 0.11519 17 5 H 1S -0.02103 0.06225 0.07144 0.15183 18 6 H 1S 0.05349 -0.09640 -0.11477 -0.07385 19 7 H 1S 0.25103 -0.12149 -0.13764 -0.09438 20 8 H 1S 0.26057 0.07878 0.08161 0.18389 21 9 H 1S 0.38010 0.11959 0.14161 0.43031 22 10 H 1S 0.40141 -0.24613 -0.27487 -0.18308 23 11 C 1S -0.24105 -0.22336 -0.09211 0.21527 24 1PX -0.05436 0.17708 -0.34270 0.12906 25 1PY 0.03248 0.25166 -0.00372 -0.14501 26 1PZ -0.01337 0.19751 -0.16455 -0.01200 27 12 H 1S 0.14533 0.44871 -0.15334 -0.18726 28 13 H 1S 0.21225 -0.01169 0.36730 -0.25250 29 14 C 1S 0.01066 -0.22219 -0.19113 0.25147 30 1PX 0.08926 -0.17429 0.34972 -0.13711 31 1PY -0.10042 -0.25229 0.02481 0.14891 32 1PZ -0.01365 -0.19853 0.17385 -0.00414 33 15 H 1S 0.02138 0.44928 -0.10327 -0.19301 34 16 H 1S 0.05651 -0.01213 0.44613 -0.30578 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12048 2 1PX 0.04941 1.07421 3 1PY -0.02979 0.05189 1.11254 4 1PZ 0.03441 0.00820 0.01044 1.02373 5 2 C 1S -0.01023 0.01305 -0.01338 -0.03427 1.11952 6 1PX -0.03774 -0.05149 0.00672 0.18563 0.02198 7 1PY 0.00802 -0.01208 0.00824 0.02031 0.04549 8 1PZ 0.00706 -0.00272 0.00062 -0.03464 0.04210 9 3 C 1S -0.00465 -0.00917 -0.01923 0.01136 0.32532 10 1PX -0.00270 -0.00214 0.01157 -0.02209 0.14836 11 1PY 0.00993 -0.00862 0.02857 -0.00915 0.34789 12 1PZ -0.00961 0.02341 -0.01319 -0.01809 0.33633 13 4 C 1S 0.32562 -0.37149 0.26068 -0.24374 -0.00458 14 1PX 0.37465 -0.11172 0.19192 -0.58188 -0.00716 15 1PY -0.23660 0.18688 -0.01375 0.30206 -0.01214 16 1PZ 0.24403 -0.58535 0.30960 0.62078 -0.00205 17 5 H 1S 0.55656 -0.05258 -0.79696 0.14081 0.00372 18 6 H 1S 0.00376 -0.00311 0.00238 0.01172 0.55682 19 7 H 1S 0.03239 -0.05944 0.03640 0.04346 -0.00807 20 8 H 1S -0.00733 0.02510 -0.00028 0.00728 0.03251 21 9 H 1S 0.55318 0.67101 0.37991 0.25118 0.00212 22 10 H 1S 0.00236 -0.00574 0.00910 0.00487 0.55331 23 11 C 1S -0.00601 -0.00682 -0.00322 -0.00186 0.00052 24 1PX 0.00715 0.00662 0.00437 0.00422 0.00047 25 1PY 0.00624 0.00642 0.00399 0.00411 0.00175 26 1PZ -0.00376 -0.00443 -0.00374 -0.00305 -0.00123 27 12 H 1S -0.00100 0.00229 -0.00139 -0.00407 0.00028 28 13 H 1S 0.00136 0.00185 0.00085 -0.00006 -0.00121 29 14 C 1S -0.00670 -0.00784 -0.00544 -0.00536 -0.00744 30 1PX 0.00921 0.00938 0.00620 0.00870 0.00816 31 1PY 0.00296 0.00225 0.00061 0.00083 -0.00230 32 1PZ -0.00319 -0.00294 -0.00073 -0.00006 0.00303 33 15 H 1S 0.00160 0.00234 0.00157 0.00114 0.00036 34 16 H 1S -0.00237 -0.00046 0.00162 -0.00293 0.00847 6 7 8 9 10 6 1PX 1.03522 7 1PY -0.01653 1.08589 8 1PZ 0.01253 -0.05262 1.09725 9 3 C 1S -0.14279 -0.36980 -0.32833 1.10622 10 1PX 0.82923 -0.20791 -0.39055 -0.02096 0.97930 11 1PY -0.20147 -0.22540 -0.31285 0.00414 -0.00888 12 1PZ -0.38825 -0.31834 -0.10985 -0.06098 0.02447 13 4 C 1S 0.00844 0.01890 -0.01175 0.26140 -0.00131 14 1PX -0.02277 0.00923 0.01858 0.03181 0.16355 15 1PY -0.00596 0.02933 0.00720 0.46465 -0.01689 16 1PZ -0.01815 -0.02071 -0.00135 -0.08649 -0.07541 17 5 H 1S 0.01254 -0.00040 -0.00149 0.05272 0.00131 18 6 H 1S -0.00732 0.78481 -0.20319 -0.01413 -0.00579 19 7 H 1S 0.00356 0.00712 0.02516 0.56268 -0.24102 20 8 H 1S 0.05684 -0.03684 -0.04702 -0.02061 -0.02604 21 9 H 1S 0.00707 -0.00868 -0.00341 -0.01918 -0.00141 22 10 H 1S 0.23362 -0.18850 0.75469 0.00443 -0.00617 23 11 C 1S 0.00045 0.00031 0.00039 0.00026 0.00133 24 1PX 0.00137 -0.00069 0.00020 -0.00037 -0.00029 25 1PY 0.00020 -0.00037 0.00129 -0.00007 0.00318 26 1PZ -0.00088 0.00059 -0.00176 0.00028 -0.00216 27 12 H 1S 0.00033 -0.00004 -0.00011 0.00035 0.00143 28 13 H 1S -0.00107 -0.00006 -0.00009 -0.00062 -0.00347 29 14 C 1S -0.00845 0.00070 0.00034 -0.00259 -0.01402 30 1PX 0.00536 -0.00010 -0.00012 0.00343 0.01866 31 1PY -0.00209 0.00039 -0.00044 -0.00089 -0.00503 32 1PZ 0.00580 -0.00075 -0.00041 0.00163 0.00725 33 15 H 1S 0.00081 -0.00001 -0.00008 0.00029 0.00135 34 16 H 1S 0.02731 -0.00387 -0.00870 0.00466 0.01459 11 12 13 14 15 11 1PY 0.97366 12 1PZ -0.01809 1.05023 13 4 C 1S -0.45778 0.12003 1.10560 14 1PX -0.04500 -0.03892 -0.05547 1.03656 15 1PY -0.63985 0.18761 -0.02171 0.03335 0.98828 16 1PZ 0.14944 0.11187 -0.02477 0.02110 0.01743 17 5 H 1S -0.07743 0.02166 -0.01437 -0.00870 -0.00293 18 6 H 1S -0.00021 -0.00883 0.05248 0.00658 0.07896 19 7 H 1S 0.19111 -0.74164 -0.02046 0.00684 -0.03043 20 8 H 1S 0.02645 -0.00091 0.56270 -0.65810 -0.38171 21 9 H 1S 0.02826 -0.00457 0.00420 -0.01357 0.00947 22 10 H 1S -0.01282 -0.01153 -0.01905 0.00085 -0.02835 23 11 C 1S -0.00036 -0.00047 0.00032 -0.00070 0.00002 24 1PX 0.00043 0.00003 -0.00026 0.00071 0.00013 25 1PY 0.00015 -0.00109 -0.00017 0.00109 -0.00015 26 1PZ -0.00024 0.00094 -0.00008 0.00058 -0.00037 27 12 H 1S -0.00018 -0.00030 0.00028 0.00022 -0.00025 28 13 H 1S 0.00014 0.00103 -0.00031 0.00008 -0.00003 29 14 C 1S -0.00039 0.00403 -0.00091 -0.00110 -0.00031 30 1PX 0.00067 -0.00557 0.00131 0.00205 0.00020 31 1PY 0.00035 0.00145 -0.00037 -0.00018 0.00024 32 1PZ -0.00007 -0.00204 0.00073 0.00014 -0.00030 33 15 H 1S 0.00025 -0.00040 0.00021 0.00025 0.00003 34 16 H 1S 0.00068 -0.00178 0.00084 0.00111 0.00115 16 17 18 19 20 16 1PZ 0.98651 17 5 H 1S -0.00491 0.85153 18 6 H 1S -0.01286 0.00867 0.85079 19 7 H 1S -0.01846 -0.01124 -0.02230 0.85894 20 8 H 1S -0.25611 -0.02245 -0.01134 -0.00199 0.85848 21 9 H 1S -0.00902 0.00002 -0.00287 0.00630 0.08869 22 10 H 1S 0.00462 -0.00283 -0.00023 0.08882 0.00632 23 11 C 1S 0.00267 0.00040 0.00018 0.00021 -0.00090 24 1PX -0.00237 -0.00091 -0.00026 -0.00007 0.00124 25 1PY -0.00341 -0.00081 -0.00023 -0.00016 0.00139 26 1PZ -0.00128 0.00109 0.00054 -0.00033 -0.00113 27 12 H 1S -0.00014 0.00120 0.00006 0.00006 -0.00004 28 13 H 1S -0.00074 -0.00008 -0.00019 -0.00009 0.00009 29 14 C 1S 0.00218 0.00161 -0.00110 -0.00038 -0.00177 30 1PX -0.00398 -0.00194 0.00067 -0.00023 0.00234 31 1PY -0.00004 0.00028 0.00008 -0.00024 0.00020 32 1PZ 0.00033 -0.00073 0.00050 0.00015 -0.00029 33 15 H 1S -0.00048 -0.00067 0.00035 -0.00013 0.00033 34 16 H 1S -0.00009 0.00022 0.00613 0.00277 0.00055 21 22 23 24 25 21 9 H 1S 0.84062 22 10 H 1S 0.01437 0.84427 23 11 C 1S 0.00359 0.00017 1.11665 24 1PX -0.01168 0.00033 0.02876 1.09493 25 1PY -0.00438 0.00061 -0.05744 0.02187 1.03932 26 1PZ 0.00903 -0.00051 -0.01199 0.05320 0.02603 27 12 H 1S 0.01220 0.00015 0.55369 -0.36549 -0.58051 28 13 H 1S 0.00101 -0.00035 0.55405 0.74892 -0.15845 29 14 C 1S 0.00469 -0.00219 0.32487 -0.23123 0.44686 30 1PX -0.01199 0.00076 0.23193 0.10404 0.41982 31 1PY -0.01106 -0.00078 -0.44718 0.41895 -0.30618 32 1PZ 0.00937 0.00338 -0.09554 -0.22809 -0.40203 33 15 H 1S 0.00090 0.00134 -0.00387 -0.00160 -0.01807 34 16 H 1S 0.01757 0.00891 -0.00393 0.01624 -0.01026 26 27 28 29 30 26 1PZ 1.04004 27 12 H 1S -0.43857 0.85538 28 13 H 1S 0.27820 -0.00549 0.85787 29 14 C 1S 0.09641 -0.00405 -0.00324 1.11835 30 1PX -0.22767 0.00282 -0.01765 -0.03367 1.09942 31 1PY -0.40165 0.01771 0.01137 0.05764 0.01888 32 1PZ 0.70874 0.00820 -0.00379 0.01097 0.05720 33 15 H 1S -0.00959 0.09113 -0.02605 0.55391 0.36554 34 16 H 1S 0.00227 -0.02597 0.09081 0.55321 -0.74684 31 32 33 34 31 1PY 1.03562 32 1PZ 0.02734 1.03586 33 15 H 1S 0.58170 0.43774 0.85822 34 16 H 1S 0.15732 -0.27850 -0.00505 0.84852 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12048 2 1PX 0.00000 1.07421 3 1PY 0.00000 0.00000 1.11254 4 1PZ 0.00000 0.00000 0.00000 1.02373 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11952 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03522 7 1PY 0.00000 1.08589 8 1PZ 0.00000 0.00000 1.09725 9 3 C 1S 0.00000 0.00000 0.00000 1.10622 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97930 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98651 17 5 H 1S 0.00000 0.85153 18 6 H 1S 0.00000 0.00000 0.85079 19 7 H 1S 0.00000 0.00000 0.00000 0.85894 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85848 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84062 22 10 H 1S 0.00000 0.84427 23 11 C 1S 0.00000 0.00000 1.11665 24 1PX 0.00000 0.00000 0.00000 1.09493 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03932 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.04004 27 12 H 1S 0.00000 0.85538 28 13 H 1S 0.00000 0.00000 0.85787 29 14 C 1S 0.00000 0.00000 0.00000 1.11835 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09942 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03562 32 1PZ 0.00000 1.03586 33 15 H 1S 0.00000 0.00000 0.85822 34 16 H 1S 0.00000 0.00000 0.00000 0.84852 Gross orbital populations: 1 1 1 C 1S 1.12048 2 1PX 1.07421 3 1PY 1.11254 4 1PZ 1.02373 5 2 C 1S 1.11952 6 1PX 1.03522 7 1PY 1.08589 8 1PZ 1.09725 9 3 C 1S 1.10622 10 1PX 0.97930 11 1PY 0.97366 12 1PZ 1.05023 13 4 C 1S 1.10560 14 1PX 1.03656 15 1PY 0.98828 16 1PZ 0.98651 17 5 H 1S 0.85153 18 6 H 1S 0.85079 19 7 H 1S 0.85894 20 8 H 1S 0.85848 21 9 H 1S 0.84062 22 10 H 1S 0.84427 23 11 C 1S 1.11665 24 1PX 1.09493 25 1PY 1.03932 26 1PZ 1.04004 27 12 H 1S 0.85538 28 13 H 1S 0.85787 29 14 C 1S 1.11835 30 1PX 1.09942 31 1PY 1.03562 32 1PZ 1.03586 33 15 H 1S 0.85822 34 16 H 1S 0.84852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330952 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.337887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109414 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116939 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851527 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844270 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855376 13 H 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 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857870 0.000000 0.000000 0.000000 14 C 0.000000 4.289256 0.000000 0.000000 15 H 0.000000 0.000000 0.858218 0.000000 16 H 0.000000 0.000000 0.000000 0.848515 Mulliken charges: 1 1 C -0.330952 2 C -0.337887 3 C -0.109414 4 C -0.116939 5 H 0.148473 6 H 0.149206 7 H 0.141064 8 H 0.141525 9 H 0.159378 10 H 0.155730 11 C -0.290950 12 H 0.144624 13 H 0.142130 14 C -0.289256 15 H 0.141782 16 H 0.151485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023101 2 C -0.032951 3 C 0.031651 4 C 0.024586 11 C -0.004196 14 C 0.004011 APT charges: 1 1 C -0.416862 2 C -0.441524 3 C -0.079699 4 C -0.097862 5 H 0.190946 6 H 0.197326 7 H 0.150251 8 H 0.150806 9 H 0.173468 10 H 0.172866 11 C -0.340157 12 H 0.166344 13 H 0.169389 14 C -0.330697 15 H 0.163748 16 H 0.171650 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052448 2 C -0.071332 3 C 0.070553 4 C 0.052944 11 C -0.004423 14 C 0.004701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1196 Y= -0.0316 Z= -0.1070 Tot= 0.1636 N-N= 1.306627203443D+02 E-N=-2.193886172905D+02 KE=-2.074662435948D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035424 -1.029520 2 O -0.984443 -0.984850 3 O -0.942377 -0.934873 4 O -0.802944 -0.803846 5 O -0.754073 -0.771870 6 O -0.683514 -0.688671 7 O -0.614768 -0.592551 8 O -0.586249 -0.574638 9 O -0.544510 -0.490463 10 O -0.537735 -0.512593 11 O -0.528636 -0.484047 12 O -0.472214 -0.476229 13 O -0.440691 -0.464162 14 O -0.435018 -0.438133 15 O -0.412491 -0.397878 16 O -0.389907 -0.373537 17 O -0.359521 -0.355452 18 V 0.019181 -0.256249 19 V 0.044365 -0.237660 20 V 0.062612 -0.228583 21 V 0.159475 -0.178756 22 V 0.195648 -0.204020 23 V 0.203274 -0.231047 24 V 0.210587 -0.231816 25 V 0.213238 -0.154163 26 V 0.213951 -0.157438 27 V 0.217285 -0.175846 28 V 0.232118 -0.200135 29 V 0.233289 -0.213657 30 V 0.233944 -0.215195 31 V 0.235638 -0.209457 32 V 0.240675 -0.202670 33 V 0.241488 -0.200157 34 V 0.244134 -0.214446 Total kinetic energy from orbitals=-2.074662435948D+01 Exact polarizability: 38.750 -12.097 68.925 13.911 6.971 30.854 Approx polarizability: 27.295 -8.251 46.894 11.410 5.758 23.270 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4624 -0.8029 -0.0864 0.1720 0.7940 2.4414 Low frequencies --- 12.8749 19.6471 41.7239 Diagonal vibrational polarizability: 8.5233070 4.6339042 7.6426869 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.8698 19.6330 41.7237 Red. masses -- 2.1111 2.0088 2.4318 Frc consts -- 0.0002 0.0005 0.0025 IR Inten -- 0.0078 0.0302 0.0358 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.11 -0.01 -0.01 -0.02 -0.10 0.00 0.06 2 6 -0.12 0.01 0.06 -0.01 -0.02 0.10 -0.13 0.03 0.02 3 6 0.12 0.01 -0.04 0.02 0.04 0.03 0.02 0.01 -0.03 4 6 0.13 0.00 -0.08 0.03 0.02 -0.06 -0.05 0.02 0.00 5 1 0.04 0.03 0.08 -0.01 -0.02 -0.09 -0.15 0.01 0.08 6 1 -0.12 0.01 0.09 -0.01 0.00 0.17 -0.08 0.02 0.00 7 1 0.33 0.02 -0.11 0.04 0.10 0.04 0.20 -0.01 -0.09 8 1 0.23 -0.04 -0.29 0.06 0.02 -0.17 -0.05 0.05 -0.04 9 1 -0.07 0.07 0.32 -0.05 -0.01 0.08 -0.10 -0.03 0.10 10 1 -0.33 0.00 0.12 -0.03 -0.08 0.10 -0.30 0.05 0.08 11 6 -0.14 -0.05 -0.07 0.05 -0.02 0.15 0.26 0.05 -0.10 12 1 -0.34 -0.05 0.09 0.10 -0.27 0.45 0.37 -0.04 -0.06 13 1 -0.07 -0.10 -0.31 0.09 0.20 0.18 0.38 0.30 -0.27 14 6 0.00 0.00 0.02 -0.06 0.00 -0.20 -0.01 -0.11 0.05 15 1 0.20 0.01 -0.15 -0.11 0.24 -0.50 -0.12 -0.02 0.01 16 1 -0.07 0.05 0.26 -0.11 -0.23 -0.23 -0.13 -0.36 0.22 4 5 6 A A A Frequencies -- 45.4502 51.3164 90.1279 Red. masses -- 1.8979 3.1531 1.8377 Frc consts -- 0.0023 0.0049 0.0088 IR Inten -- 0.0224 0.0662 0.1228 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.03 -0.19 -0.16 0.05 -0.07 0.05 0.12 2 6 0.02 0.03 0.01 0.19 -0.05 0.00 0.14 -0.06 -0.01 3 6 0.07 0.02 0.00 0.21 -0.02 -0.03 -0.10 0.00 0.01 4 6 0.09 0.02 0.00 -0.06 -0.01 0.02 0.02 -0.03 -0.12 5 1 0.09 0.03 0.03 -0.38 -0.15 0.10 0.00 0.03 0.03 6 1 0.01 0.03 0.01 0.40 -0.06 -0.04 0.05 -0.05 0.07 7 1 0.10 0.01 -0.01 0.44 -0.02 -0.11 -0.39 0.10 0.13 8 1 0.10 0.01 -0.02 -0.16 0.15 0.04 0.21 -0.13 -0.43 9 1 0.06 0.05 0.05 -0.10 -0.31 0.03 -0.24 0.14 0.42 10 1 -0.01 0.04 0.02 -0.03 -0.06 0.07 0.42 -0.14 -0.12 11 6 -0.03 0.00 -0.03 -0.07 0.12 -0.03 0.02 0.03 -0.04 12 1 0.26 0.09 -0.37 -0.07 0.11 0.00 0.03 0.03 -0.04 13 1 -0.15 0.00 0.31 -0.04 0.15 -0.07 0.05 0.07 -0.08 14 6 -0.22 -0.10 -0.01 -0.08 0.11 -0.01 -0.02 0.00 0.03 15 1 -0.51 -0.19 0.34 -0.08 0.13 -0.04 -0.03 0.00 0.04 16 1 -0.10 -0.10 -0.34 -0.11 0.08 0.03 -0.04 -0.04 0.07 7 8 9 A A A Frequencies -- 105.1988 286.0721 431.5051 Red. masses -- 1.5669 2.2085 1.3892 Frc consts -- 0.0102 0.1065 0.1524 IR Inten -- 0.1142 0.9039 7.2318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.06 0.03 0.21 0.00 0.01 0.04 -0.04 2 6 -0.08 -0.03 0.05 0.04 -0.19 0.06 0.04 0.05 -0.01 3 6 0.01 -0.01 -0.01 0.01 -0.02 -0.11 0.00 -0.05 0.11 4 6 -0.02 -0.01 -0.03 -0.11 0.00 0.00 -0.09 -0.07 0.00 5 1 -0.10 -0.01 0.06 0.16 0.26 0.28 0.35 -0.02 -0.34 6 1 -0.05 -0.02 0.08 0.31 -0.16 0.22 0.38 -0.01 -0.31 7 1 0.10 0.02 -0.03 0.21 0.04 -0.14 0.27 -0.09 0.00 8 1 0.02 -0.01 -0.13 -0.15 -0.03 0.22 0.05 -0.14 -0.25 9 1 -0.12 0.00 0.15 0.05 0.37 -0.27 -0.21 0.27 0.22 10 1 -0.17 -0.05 0.08 -0.19 -0.40 0.09 -0.29 0.25 0.13 11 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.16 -0.31 0.00 -0.01 0.02 0.00 0.00 0.00 13 1 -0.15 -0.23 0.39 0.01 0.01 -0.02 0.00 0.00 0.00 14 6 0.13 0.06 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.02 -0.11 0.23 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.32 0.27 -0.46 -0.02 -0.01 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 604.4851 676.3288 838.7057 Red. masses -- 1.6942 1.3245 1.0544 Frc consts -- 0.3647 0.3570 0.4370 IR Inten -- 1.8347 0.7803 23.3088 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 0.01 -0.02 0.02 0.00 0.00 0.00 2 6 0.00 -0.05 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 3 6 -0.12 0.06 -0.09 -0.10 0.02 0.06 0.00 0.00 0.00 4 6 0.06 0.10 0.11 0.07 -0.02 -0.09 0.00 0.00 0.00 5 1 -0.03 -0.15 -0.47 -0.28 0.08 0.47 0.01 0.00 -0.01 6 1 0.49 -0.04 0.09 0.51 -0.02 -0.22 0.00 0.00 0.01 7 1 -0.02 -0.03 -0.13 -0.06 0.07 0.05 0.01 0.00 0.00 8 1 0.14 0.00 0.03 0.07 -0.07 -0.04 0.01 0.00 -0.01 9 1 -0.01 -0.24 0.38 0.21 -0.15 -0.32 0.00 0.00 -0.01 10 1 -0.33 -0.31 0.03 -0.36 0.12 0.14 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.41 -0.28 0.06 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.45 0.22 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.28 0.06 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.45 0.22 13 14 15 A A A Frequencies -- 872.0506 915.5023 935.6561 Red. masses -- 1.0083 1.5065 1.1669 Frc consts -- 0.4518 0.7439 0.6019 IR Inten -- 0.0920 5.0873 29.2853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.12 0.02 0.02 0.02 -0.02 2 6 0.00 0.00 0.00 0.00 0.12 -0.04 0.02 0.01 -0.02 3 6 0.00 0.00 0.00 -0.01 0.08 -0.03 -0.07 0.00 0.03 4 6 0.00 0.00 0.00 -0.01 -0.08 0.01 -0.04 0.01 0.07 5 1 0.01 0.00 0.01 0.48 -0.05 0.29 -0.20 0.04 0.13 6 1 0.01 0.00 0.01 0.21 0.20 0.49 -0.16 0.05 0.17 7 1 0.00 0.00 0.00 -0.05 -0.03 -0.03 0.55 -0.14 -0.20 8 1 0.00 0.00 0.00 -0.03 0.01 -0.06 0.29 -0.20 -0.50 9 1 -0.01 0.01 0.00 -0.14 0.33 -0.16 0.15 -0.14 -0.17 10 1 0.00 -0.01 0.00 -0.08 -0.38 -0.08 0.21 -0.13 -0.10 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.20 -0.19 0.42 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.19 0.19 -0.42 -0.01 -0.01 0.01 0.00 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.20 -0.19 0.42 0.00 0.01 -0.02 -0.01 0.01 0.00 16 1 0.20 0.19 -0.42 0.00 -0.01 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 972.7193 1038.5079 1044.7719 Red. masses -- 1.3839 1.5497 1.3651 Frc consts -- 0.7715 0.9847 0.8779 IR Inten -- 5.0138 36.1623 41.7297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.03 0.11 0.00 0.03 0.00 -0.05 2 6 0.02 0.01 0.00 0.00 0.10 -0.06 -0.14 0.02 0.04 3 6 -0.12 0.03 0.03 0.06 -0.06 0.06 0.05 -0.01 -0.01 4 6 0.05 -0.05 -0.11 -0.04 -0.08 -0.06 -0.01 -0.01 0.01 5 1 0.05 -0.03 -0.08 -0.42 0.04 -0.23 -0.15 0.05 0.17 6 1 -0.08 0.03 0.04 0.09 0.17 0.44 0.58 -0.03 -0.15 7 1 0.62 0.02 -0.21 -0.17 -0.21 0.09 0.02 -0.04 -0.01 8 1 -0.27 0.05 0.59 -0.07 -0.19 0.20 -0.01 0.00 0.01 9 1 -0.07 0.00 0.21 0.14 -0.32 0.17 -0.09 0.01 0.23 10 1 0.22 0.02 -0.06 -0.17 -0.36 -0.06 0.59 -0.09 -0.21 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.04 12 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.05 -0.06 0.11 13 1 0.00 0.00 0.01 0.02 0.02 -0.03 -0.06 -0.04 0.12 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.04 15 1 0.00 0.00 0.00 -0.01 -0.01 0.03 0.07 0.06 -0.14 16 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.07 0.06 -0.14 19 20 21 A A A Frequencies -- 1048.3848 1051.5998 1070.1521 Red. masses -- 1.3431 1.4770 1.1626 Frc consts -- 0.8698 0.9623 0.7845 IR Inten -- 142.3756 5.6232 114.7292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.12 0.03 -0.02 -0.07 0.00 0.00 0.01 2 6 -0.07 0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 3 6 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.25 -0.10 -0.48 -0.12 0.06 0.30 0.02 -0.01 -0.03 6 1 0.27 -0.02 -0.09 0.10 -0.01 -0.05 0.05 0.00 -0.01 7 1 0.04 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 8 1 0.02 -0.01 -0.05 -0.01 0.02 0.01 0.00 -0.01 -0.01 9 1 0.26 -0.12 -0.52 -0.16 0.07 0.31 0.02 -0.01 -0.04 10 1 0.30 -0.04 -0.10 0.12 0.01 -0.03 0.06 -0.01 -0.02 11 6 -0.03 -0.02 0.05 -0.05 -0.05 0.11 0.03 0.03 -0.06 12 1 0.09 0.09 -0.19 0.18 0.17 -0.38 -0.18 -0.18 0.38 13 1 0.09 0.08 -0.20 0.17 0.18 -0.37 -0.18 -0.17 0.38 14 6 0.02 0.02 -0.03 0.05 0.05 -0.11 0.04 0.04 -0.08 15 1 -0.05 -0.03 0.08 -0.14 -0.15 0.31 -0.21 -0.20 0.44 16 1 -0.04 -0.04 0.08 -0.15 -0.15 0.32 -0.21 -0.21 0.45 22 23 24 A A A Frequencies -- 1131.6618 1137.0063 1259.1791 Red. masses -- 1.5955 1.6107 1.1430 Frc consts -- 1.2039 1.2269 1.0678 IR Inten -- 0.0124 0.1563 0.4035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.01 0.02 0.05 0.01 0.02 2 6 0.00 0.00 0.00 0.01 0.02 0.05 -0.02 0.00 -0.06 3 6 0.00 0.00 0.00 0.01 0.10 -0.12 -0.01 -0.04 0.03 4 6 0.00 0.00 0.00 -0.10 -0.12 0.02 -0.02 -0.04 0.02 5 1 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.04 0.00 0.02 6 1 0.01 0.00 0.00 -0.03 0.03 -0.02 -0.02 -0.01 -0.04 7 1 0.00 -0.01 0.00 -0.01 0.62 0.04 0.13 0.63 0.14 8 1 0.00 0.01 0.00 0.16 -0.59 0.12 -0.24 0.56 -0.27 9 1 0.00 0.01 0.00 0.11 -0.25 0.11 0.11 -0.17 0.10 10 1 0.01 -0.01 0.00 0.04 0.28 0.07 -0.05 -0.21 -0.08 11 6 0.13 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.36 0.33 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.05 -0.45 -0.18 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.13 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.36 -0.33 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.05 0.45 0.18 0.01 0.02 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1285.3596 1322.9444 1328.1032 Red. masses -- 1.3856 1.0123 1.0863 Frc consts -- 1.3488 1.0438 1.1289 IR Inten -- 0.3490 0.0612 9.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.02 0.01 0.00 0.00 -0.03 0.02 -0.02 2 6 -0.02 0.01 -0.06 0.00 0.00 0.00 0.01 0.03 0.03 3 6 0.02 -0.09 0.07 0.00 0.00 0.00 0.02 0.03 0.02 4 6 0.05 0.10 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.02 5 1 -0.08 -0.01 -0.04 -0.06 -0.01 -0.03 0.43 0.05 0.21 6 1 -0.03 -0.02 -0.08 0.01 0.00 0.02 -0.17 -0.08 -0.46 7 1 0.13 0.54 0.17 0.00 0.00 0.00 -0.03 -0.14 -0.01 8 1 0.25 -0.45 0.25 -0.01 0.02 -0.01 0.03 -0.13 0.06 9 1 -0.17 0.31 -0.13 -0.02 0.05 -0.01 0.13 -0.43 0.16 10 1 -0.05 -0.35 -0.11 0.01 0.03 0.00 -0.06 -0.48 -0.05 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.38 -0.27 0.05 0.04 -0.03 0.01 13 1 0.00 0.00 0.00 -0.02 -0.42 -0.20 0.00 -0.04 -0.02 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 -0.43 0.30 -0.06 -0.04 0.03 -0.01 16 1 0.00 0.01 0.01 0.03 0.48 0.23 0.00 0.05 0.02 28 29 30 A A A Frequencies -- 1332.6938 1350.0093 1777.6684 Red. masses -- 1.1034 1.2715 7.6148 Frc consts -- 1.1546 1.3654 14.1779 IR Inten -- 22.7822 22.7664 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.08 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.08 0.01 0.00 0.00 0.00 5 1 0.02 0.00 0.01 -0.48 -0.06 -0.22 0.00 0.00 0.00 6 1 0.00 0.00 0.02 -0.17 -0.07 -0.49 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.03 -0.10 -0.04 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.05 0.08 -0.05 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 -0.11 0.41 -0.14 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.05 -0.43 -0.03 0.00 0.00 0.00 11 6 -0.03 0.06 0.01 0.00 0.00 0.00 -0.25 0.48 0.10 12 1 0.45 -0.27 0.09 0.00 0.00 0.00 0.19 0.18 0.17 13 1 -0.07 -0.47 -0.25 0.00 0.00 0.00 -0.29 0.00 -0.13 14 6 -0.03 0.06 0.01 0.00 0.00 0.00 0.25 -0.48 -0.10 15 1 0.39 -0.23 0.08 0.04 -0.03 0.01 -0.19 -0.19 -0.17 16 1 -0.07 -0.40 -0.21 -0.01 -0.05 -0.02 0.29 0.00 0.13 31 32 33 A A A Frequencies -- 1778.3164 1789.8860 2705.7320 Red. masses -- 8.4099 9.0924 1.0830 Frc consts -- 15.6697 17.1625 4.6715 IR Inten -- 2.0353 0.9619 2.1634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.19 -0.18 -0.28 0.20 -0.18 0.00 0.00 0.00 2 6 0.11 0.28 0.26 -0.10 -0.27 -0.24 0.00 0.00 0.00 3 6 -0.13 -0.32 -0.27 0.10 0.40 0.21 0.00 0.00 0.00 4 6 0.30 -0.21 0.21 0.28 -0.33 0.21 0.00 0.00 0.00 5 1 0.05 0.20 -0.05 -0.01 0.20 -0.03 0.00 0.00 0.00 6 1 0.01 0.20 -0.09 0.01 -0.19 0.02 0.00 -0.01 0.00 7 1 0.00 0.23 -0.13 0.06 0.04 0.20 -0.01 0.00 -0.02 8 1 0.08 0.24 -0.04 0.20 0.03 0.08 0.00 0.00 0.00 9 1 -0.16 -0.13 -0.04 -0.17 -0.14 -0.07 0.01 0.01 0.00 10 1 0.05 -0.09 0.20 -0.07 0.08 -0.18 0.01 0.00 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.35 0.24 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.13 0.13 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.03 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.38 -0.26 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.16 -0.17 34 35 36 A A A Frequencies -- 2718.6678 2722.4609 2740.1107 Red. masses -- 1.0827 1.0825 1.1044 Frc consts -- 4.7151 4.7272 4.8855 IR Inten -- 27.9736 7.9409 118.2325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.01 -0.05 0.05 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 4 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.52 -0.12 0.01 -0.17 0.04 0.00 -0.03 0.01 6 1 0.00 0.13 -0.02 0.01 0.55 -0.09 0.00 0.04 -0.01 7 1 0.05 -0.04 0.15 0.15 -0.12 0.46 0.00 0.00 -0.01 8 1 -0.37 -0.21 -0.14 0.07 0.04 0.03 0.02 0.01 0.01 9 1 0.56 0.25 0.22 -0.16 -0.07 -0.06 -0.01 0.00 0.00 10 1 -0.05 0.02 -0.16 -0.18 0.08 -0.57 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.04 12 1 -0.01 -0.02 -0.01 0.01 0.03 0.02 -0.20 -0.42 -0.29 13 1 0.00 0.00 0.00 0.03 -0.01 0.01 -0.48 0.15 -0.15 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.03 15 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.14 -0.30 -0.20 16 1 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.47 0.14 -0.15 37 38 39 A A A Frequencies -- 2745.8454 2751.8107 2779.8550 Red. masses -- 1.0819 1.0845 1.0565 Frc consts -- 4.8062 4.8385 4.8104 IR Inten -- 73.1295 135.7116 6.2226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.02 0.02 -0.01 2 6 0.01 -0.02 0.02 -0.01 0.03 -0.02 0.00 0.01 0.01 3 6 0.01 -0.01 0.04 -0.02 0.01 -0.05 0.00 0.00 0.00 4 6 -0.04 -0.02 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 5 1 -0.01 0.24 -0.05 -0.01 0.18 -0.04 -0.01 -0.34 0.07 6 1 0.01 0.28 -0.05 -0.01 -0.26 0.04 0.00 -0.09 0.02 7 1 -0.17 0.13 -0.52 0.19 -0.15 0.59 0.00 0.00 -0.01 8 1 0.53 0.30 0.21 0.51 0.29 0.20 0.01 0.00 0.00 9 1 0.20 0.09 0.08 0.19 0.08 0.07 0.22 0.12 0.08 10 1 -0.07 0.03 -0.23 0.07 -0.03 0.23 -0.03 0.02 -0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 12 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.10 -0.16 -0.12 13 1 0.01 0.00 0.01 0.01 0.00 0.00 0.25 -0.06 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.01 15 1 0.01 0.02 0.01 0.00 0.00 0.00 0.26 0.47 0.34 16 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.47 0.11 -0.17 40 41 42 A A A Frequencies -- 2782.7976 2786.6145 2789.3699 Red. masses -- 1.0554 1.0553 1.0546 Frc consts -- 4.8156 4.8282 4.8344 IR Inten -- 138.0133 120.0845 75.2180 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 2 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.52 -0.10 0.00 -0.04 0.01 -0.01 -0.40 0.08 6 1 0.00 0.38 -0.08 0.00 -0.02 0.00 0.00 0.57 -0.13 7 1 0.01 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.02 8 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.40 -0.21 -0.15 0.02 0.01 0.01 0.30 0.16 0.12 10 1 0.11 -0.08 0.36 -0.01 0.00 -0.02 0.17 -0.11 0.54 11 6 -0.01 0.01 0.00 -0.03 0.05 0.01 0.00 0.00 0.00 12 1 -0.06 -0.11 -0.08 -0.27 -0.47 -0.34 0.02 0.04 0.03 13 1 0.15 -0.04 0.05 0.59 -0.15 0.21 -0.03 0.01 -0.01 14 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 15 1 0.12 0.21 0.15 -0.13 -0.24 -0.17 -0.04 -0.06 -0.05 16 1 -0.22 0.05 -0.08 0.24 -0.06 0.09 0.10 -0.02 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 413.044981118.931791426.40489 X 0.99996 -0.00483 0.00728 Y 0.00478 0.99996 0.00742 Z -0.00732 -0.00738 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20970 0.07741 0.06072 Rotational constants (GHZ): 4.36936 1.61291 1.26524 Zero-point vibrational energy 329983.0 (Joules/Mol) 78.86784 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.52 28.25 60.03 65.39 73.83 (Kelvin) 129.67 151.36 411.59 620.84 869.72 973.09 1206.71 1254.68 1317.20 1346.20 1399.52 1494.18 1503.19 1508.39 1513.02 1539.71 1628.21 1635.90 1811.68 1849.34 1903.42 1910.84 1917.45 1942.36 2557.67 2558.60 2575.24 3892.94 3911.55 3917.01 3942.40 3950.65 3959.24 3999.59 4003.82 4009.31 4013.28 Zero-point correction= 0.125684 (Hartree/Particle) Thermal correction to Energy= 0.135868 Thermal correction to Enthalpy= 0.136812 Thermal correction to Gibbs Free Energy= 0.085627 Sum of electronic and zero-point Energies= 0.196271 Sum of electronic and thermal Energies= 0.206454 Sum of electronic and thermal Enthalpies= 0.207399 Sum of electronic and thermal Free Energies= 0.156214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.258 30.311 107.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.980 Vibrational 83.481 24.349 40.618 Vibration 1 0.593 1.987 7.510 Vibration 2 0.593 1.986 6.671 Vibration 3 0.594 1.981 5.176 Vibration 4 0.595 1.979 5.006 Vibration 5 0.596 1.977 4.766 Vibration 6 0.602 1.956 3.657 Vibration 7 0.605 1.945 3.356 Vibration 8 0.684 1.700 1.497 Vibration 9 0.793 1.402 0.854 Vibration 10 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.411336D-39 -39.385803 -90.689162 Total V=0 0.265860D+19 18.424653 42.424332 Vib (Bot) 0.484208D-52 -52.314968 -120.459666 Vib (Bot) 1 0.160990D+02 1.206799 2.778757 Vib (Bot) 2 0.105510D+02 1.023293 2.356219 Vib (Bot) 3 0.495822D+01 0.695326 1.601047 Vib (Bot) 4 0.455026D+01 0.658036 1.515184 Vib (Bot) 5 0.402788D+01 0.605076 1.393240 Vib (Bot) 6 0.228121D+01 0.358165 0.824706 Vib (Bot) 7 0.194885D+01 0.289778 0.667238 Vib (Bot) 8 0.669903D+00 -0.173988 -0.400622 Vib (Bot) 9 0.403319D+00 -0.394352 -0.908029 Vib (Bot) 10 0.245880D+00 -0.609278 -1.402913 Vib (V=0) 0.312959D+06 5.495488 12.653828 Vib (V=0) 1 0.166068D+02 1.220285 2.809809 Vib (V=0) 2 0.110628D+02 1.043866 2.403591 Vib (V=0) 3 0.548337D+01 0.739047 1.701719 Vib (V=0) 4 0.507764D+01 0.705662 1.624848 Vib (V=0) 5 0.455879D+01 0.658850 1.517058 Vib (V=0) 6 0.283536D+01 0.452609 1.042170 Vib (V=0) 7 0.251197D+01 0.400014 0.921065 Vib (V=0) 8 0.133593D+01 0.125782 0.289624 Vib (V=0) 9 0.114239D+01 0.057815 0.133123 Vib (V=0) 10 0.105719D+01 0.024152 0.055611 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.290649D+06 5.463368 12.579870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001064 -0.000005442 0.000005211 2 6 -0.000000627 -0.000012581 0.000002019 3 6 -0.000001491 0.000005307 -0.000000122 4 6 -0.000000463 0.000008232 -0.000004682 5 1 -0.000008399 0.000000507 -0.000000078 6 1 0.000000456 0.000001871 -0.000005128 7 1 0.000000696 -0.000001017 0.000001479 8 1 -0.000004402 -0.000002723 -0.000003425 9 1 0.000012354 -0.000001387 0.000004424 10 1 -0.000001337 0.000001649 -0.000005039 11 6 -0.000001166 0.000000346 -0.000008810 12 1 -0.000006986 0.000013904 0.000008739 13 1 0.000002933 0.000001341 0.000001806 14 6 -0.000000347 -0.000001626 -0.000019957 15 1 0.000002391 0.000001486 0.000003028 16 1 0.000005323 -0.000009866 0.000020534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020534 RMS 0.000006559 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016346 RMS 0.000005231 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00003 0.00006 0.00020 0.00027 0.00051 Eigenvalues --- 0.00125 0.00163 0.01260 0.01369 0.01471 Eigenvalues --- 0.01874 0.02005 0.02088 0.02128 0.02777 Eigenvalues --- 0.03211 0.03663 0.04634 0.06658 0.07638 Eigenvalues --- 0.08119 0.08392 0.09193 0.09215 0.10580 Eigenvalues --- 0.10694 0.11167 0.11903 0.24308 0.25208 Eigenvalues --- 0.25560 0.26017 0.26530 0.27349 0.27694 Eigenvalues --- 0.27822 0.27872 0.28016 0.41313 0.72640 Eigenvalues --- 0.75447 0.79230 Quadratic step=3.849D-01 exceeds max=3.000D-01 adjusted using Lamda=-9.932D-06. Angle between NR and scaled steps= 2.81 degrees. Angle between quadratic step and forces= 67.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05841198 RMS(Int)= 0.00251718 Iteration 2 RMS(Cart)= 0.00327617 RMS(Int)= 0.00064451 Iteration 3 RMS(Cart)= 0.00000937 RMS(Int)= 0.00064446 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51944 0.00001 0.00000 -0.00003 0.00019 2.51963 R2 2.04107 0.00000 0.00000 0.00003 0.00003 2.04110 R3 2.04579 0.00001 0.00000 -0.00012 0.00032 2.04611 R4 6.40708 0.00000 0.00000 -0.16152 -0.16267 6.24441 R5 2.51991 -0.00001 0.00000 -0.00005 -0.00007 2.51984 R6 2.04100 0.00000 0.00000 0.00006 0.00006 2.04106 R7 2.04367 0.00000 0.00000 -0.00007 -0.00018 2.04348 R8 5.14003 0.00000 0.00000 -0.02407 -0.02410 5.11593 R9 2.77960 0.00000 0.00000 0.00006 0.00030 2.77990 R10 2.06711 0.00000 0.00000 0.00003 0.00003 2.06714 R11 2.06688 0.00001 0.00000 0.00004 0.00004 2.06692 R12 5.19384 0.00000 0.00000 -0.04258 -0.04150 5.15234 R13 5.40748 0.00000 0.00000 0.01938 0.01947 5.42695 R14 2.04476 -0.00001 0.00000 0.00010 0.00009 2.04485 R15 2.04364 0.00000 0.00000 -0.00006 -0.00006 2.04358 R16 2.50832 -0.00001 0.00000 -0.00001 -0.00013 2.50819 R17 2.04348 0.00000 0.00000 -0.00006 -0.00006 2.04342 R18 2.04829 -0.00001 0.00000 0.00006 -0.00005 2.04824 A1 2.15121 -0.00001 0.00000 -0.00008 -0.00037 2.15084 A2 2.15557 0.00001 0.00000 0.00003 0.00064 2.15621 A3 2.04538 -0.00001 0.00000 -0.04765 -0.04875 1.99662 A4 1.97638 0.00000 0.00000 0.00005 -0.00027 1.97611 A5 1.76200 0.00001 0.00000 0.00176 0.00187 1.76387 A6 2.15190 -0.00001 0.00000 -0.00006 0.00034 2.15224 A7 2.15398 0.00000 0.00000 0.00009 -0.00040 2.15358 A8 1.52291 0.00000 0.00000 -0.01919 -0.02013 1.50278 A9 1.97726 0.00000 0.00000 -0.00003 0.00006 1.97731 A10 1.69832 0.00000 0.00000 -0.00025 0.00032 1.69864 A11 2.16657 0.00000 0.00000 -0.00014 -0.00073 2.16584 A12 2.12047 0.00000 0.00000 0.00018 0.00048 2.12095 A13 1.99604 0.00000 0.00000 -0.00004 0.00026 1.99630 A14 2.16707 0.00000 0.00000 -0.00008 -0.00110 2.16598 A15 2.12079 0.00000 0.00000 0.00014 0.00065 2.12144 A16 1.99525 0.00000 0.00000 -0.00006 0.00044 1.99569 A17 1.97305 0.00000 0.00000 0.00032 0.00109 1.97414 A18 2.15388 0.00000 0.00000 -0.00044 -0.00199 2.15188 A19 2.15626 0.00000 0.00000 0.00013 0.00091 2.15716 A20 1.83017 0.00001 0.00000 0.05723 0.05647 1.88665 A21 1.55420 0.00001 0.00000 0.03871 0.03829 1.59249 A22 2.15599 0.00000 0.00000 0.00012 0.00094 2.15693 A23 2.15420 -0.00001 0.00000 -0.00053 -0.00217 2.15203 A24 1.97299 0.00000 0.00000 0.00041 0.00123 1.97422 A25 2.53765 0.00002 0.00000 0.10935 0.10849 2.64614 A26 2.15156 0.00002 0.00000 0.10954 0.10902 2.26058 D1 -3.12991 0.00000 0.00000 -0.00006 0.00006 -3.12984 D2 -0.00202 0.00000 0.00000 -0.00011 -0.00013 -0.00215 D3 0.00341 0.00000 0.00000 -0.00020 -0.00093 0.00248 D4 3.13130 0.00000 0.00000 -0.00025 -0.00112 3.13017 D5 -0.92509 0.00000 0.00000 -0.05406 -0.05268 -0.97777 D6 2.20279 0.00000 0.00000 -0.05410 -0.05287 2.14993 D7 1.66690 0.00001 0.00000 0.03653 0.03525 1.70215 D8 -2.23097 0.00000 0.00000 -0.00129 -0.00124 -2.23221 D9 -3.12535 0.00000 0.00000 0.00007 -0.00034 -3.12569 D10 0.00025 0.00000 0.00000 0.00012 0.00005 0.00029 D11 0.00432 0.00000 0.00000 -0.00010 -0.00024 0.00409 D12 3.12992 0.00000 0.00000 -0.00004 0.00015 3.13007 D13 1.46589 0.00000 0.00000 0.01295 0.01245 1.47834 D14 -1.69170 0.00000 0.00000 0.01301 0.01283 -1.67887 D15 -2.22936 0.00000 0.00000 0.03679 0.03753 -2.19183 D16 1.90314 0.00000 0.00000 0.03920 0.03950 1.94265 D17 -0.79437 0.00000 0.00000 -0.00645 -0.00624 -0.80061 D18 2.36004 0.00000 0.00000 -0.00641 -0.00607 2.35398 D19 2.36219 0.00000 0.00000 -0.00650 -0.00660 2.35559 D20 -0.76658 0.00000 0.00000 -0.00646 -0.00643 -0.77301 D21 2.31943 0.00000 0.00000 0.03491 0.03553 2.35497 D22 2.24156 0.00000 0.00000 0.02577 0.02665 2.26821 D23 -0.82465 0.00000 0.00000 0.03516 0.03587 -0.78878 D24 -0.90252 0.00000 0.00000 0.02602 0.02698 -0.87554 D25 -3.13916 0.00000 0.00000 -0.00022 0.00005 -3.13911 D26 0.00222 0.00000 0.00000 -0.00053 0.00039 0.00261 D27 -0.00032 0.00000 0.00000 0.00006 0.00042 0.00010 D28 3.14106 0.00000 0.00000 -0.00025 0.00076 -3.14137 D29 1.98556 0.00000 0.00000 -0.06954 -0.07030 1.91526 D30 1.95421 0.00000 0.00000 -0.05514 -0.05485 1.89936 D31 -1.15622 0.00000 0.00000 -0.06982 -0.06999 -1.22622 D32 -1.18757 0.00000 0.00000 -0.05542 -0.05455 -1.24211 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.206165 0.001800 NO RMS Displacement 0.059523 0.001200 NO Predicted change in Energy=-3.059409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|LO915|19-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ex1 I RC initial||0,1|C,-0.8702629894,-1.4437561676,0.4808338181|C,-1.064937 2827,1.6365344812,0.585650992|C,-1.6406819817,0.7897351288,-0.26852522 1|C,-1.8193883477,-0.647519226,-0.0117785631|H,-1.0143057823,-2.500107 5832,0.6539224186|H,-0.9537231859,2.6927257207,0.3891905978|H,-2.03678 49158,1.1290587191,-1.2300385481|H,-2.8097763557,-1.0318346108,-0.2719 917225|H,0.1228969841,-1.0999111176,0.7404341093|H,-0.6726001384,1.336 9791325,1.5478873586|C,2.7327294326,-0.7490922839,-0.5602867796|H,2.12 35014044,-1.4539482133,-1.1105914769|H,3.7181546996,-1.1305491153,-0.3 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840,-0.00000051,0.00000008,-0.00000046,-0.00000187,0.00000513,-0.00000 070,0.00000102,-0.00000148,0.00000440,0.00000272,0.00000343,-0.0000123 5,0.00000139,-0.00000442,0.00000134,-0.00000165,0.00000504,0.00000117, -0.00000035,0.00000881,0.00000699,-0.00001390,-0.00000874,-0.00000293, -0.00000134,-0.00000181,0.00000035,0.00000163,0.00001996,-0.00000239,- 0.00000149,-0.00000303,-0.00000532,0.00000987,-0.00002053|||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 10:57:56 2018.