Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8856. 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 01-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.86649 2.54339 0. H -4.55098 2.06086 -0.91896 H -4.54525 3.57404 0.07439 C -5.79819 2.02043 0.82724 H -6.24539 2.61955 1.62103 C -6.10621 0.60429 0.83635 H -6.7643 0.25678 1.63391 C -5.48388 -0.26916 0.01787 H -4.97333 0.02284 -0.89213 H -5.60667 -1.33902 0.11316 C -3.08837 1.45236 0.77338 H -2.54999 1.93767 -0.03126 H -3.20438 2.06504 1.65925 C -3.33714 0.1272 0.7798 H -3.69034 -0.39337 1.66011 H -3.04304 -0.52657 -0.02977 Add virtual bond connecting atoms C11 and C1 Dist= 4.20D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.37D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0821 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3513 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2249 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3181 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1925 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4493 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3491 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0835 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.3122 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3416 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3483 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2998 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.16 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.088 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 101.8824 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.5379 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 86.9881 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 121.0503 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.9084 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.432 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.3657 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 122.0573 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 121.0376 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 123.5317 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 122.3324 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 96.7409 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2186 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 104.2439 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 85.3708 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 85.4881 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.6427 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 112.3938 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.3406 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.0391 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.3909 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1532 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.768 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 83.2551 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 84.3857 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 99.7482 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 109.3523 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 68.1951 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.4777 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.7148 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.0171 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) 75.8336 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -117.6848 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -166.7802 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 22.4893 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -1.4594 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -172.19 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 108.4105 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -62.3201 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -58.7018 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 55.9028 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 178.4951 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 175.8107 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) -69.5847 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 53.0076 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) -121.4813 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 171.4471 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.2066 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.3122 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -171.3416 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -20.4501 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 171.2616 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.667 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 168.2804 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.0078 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -111.6025 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -51.011 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 71.1343 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -173.8132 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -176.8592 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) -54.7138 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) 60.3387 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) -0.9518 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 24.938 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -95.5874 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 95.2078 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -26.8887 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) -0.9989 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) -121.5243 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) 69.2709 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -98.1295 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -72.2398 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 167.2349 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -1.9699 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 96.2695 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 122.1592 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 1.6339 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -167.5709 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.866489 2.543391 0.000000 2 1 0 -4.550978 2.060856 -0.918955 3 1 0 -4.545247 3.574035 0.074392 4 6 0 -5.798194 2.020426 0.827238 5 1 0 -6.245391 2.619547 1.621027 6 6 0 -6.106208 0.604294 0.836350 7 1 0 -6.764296 0.256780 1.633914 8 6 0 -5.483877 -0.269158 0.017869 9 1 0 -4.973329 0.022843 -0.892125 10 1 0 -5.606666 -1.339022 0.113162 11 6 0 -3.088375 1.452358 0.773375 12 1 0 -2.549992 1.937665 -0.031258 13 1 0 -3.204378 2.065039 1.659248 14 6 0 -3.337144 0.127204 0.779799 15 1 0 -3.690342 -0.393375 1.660107 16 1 0 -3.043040 -0.526573 -0.029771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084834 0.000000 3 H 1.082108 1.810105 0.000000 4 C 1.351255 2.146246 2.133156 0.000000 5 H 2.129530 3.103978 2.488698 1.090427 0.000000 6 C 2.448771 2.760690 3.440427 1.449271 2.167103 7 H 3.391156 3.830223 4.284912 2.166686 2.419111 8 C 2.879569 2.678975 3.956558 2.448687 3.390374 9 H 2.675904 2.081489 3.705182 2.761693 3.831050 10 H 3.953960 3.706604 5.026554 3.439837 4.283911 11 C 2.224894 2.318072 2.666940 2.769246 3.470964 12 H 2.394585 2.192516 2.582617 3.360756 4.104995 13 H 2.396776 2.908690 2.566470 2.724355 3.091391 14 C 2.963940 2.845728 3.719913 3.105367 3.921395 15 H 3.572656 3.662718 4.357258 3.311064 3.950633 16 H 3.570789 3.123990 4.368348 3.848707 4.783122 6 7 8 9 10 6 C 0.000000 7 H 1.090850 0.000000 8 C 1.349120 2.127836 0.000000 9 H 2.146887 3.105344 1.083519 0.000000 10 H 2.132843 2.489855 1.081095 1.807317 0.000000 11 C 3.135362 3.960092 3.045133 2.893174 3.816998 12 H 3.895805 4.833066 3.671534 3.206275 4.483391 13 H 3.351351 3.992926 3.652221 3.716081 4.443985 14 C 2.810432 3.534356 2.312164 2.341650 2.782976 15 H 2.740498 3.142066 2.434983 2.886725 2.638102 16 H 3.378169 4.150811 2.454835 2.184383 2.693080 11 12 13 14 15 11 C 0.000000 12 H 1.082965 0.000000 13 H 1.083331 1.817211 0.000000 14 C 1.348318 2.134289 2.132196 0.000000 15 H 2.134336 3.097557 2.505985 1.081986 0.000000 16 H 2.136180 2.513079 3.097623 1.081353 1.814505 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 0.143543 1.474937 0.528207 2 1 0 -0.171967 0.992402 1.447162 3 1 0 -0.177701 2.505581 0.453815 4 6 0 1.075249 0.951974 -0.299031 5 1 0 1.522445 1.551096 -1.092820 6 6 0 1.383266 -0.464157 -0.308143 7 1 0 2.041355 -0.811670 -1.105707 8 6 0 0.760937 -1.337610 0.510338 9 1 0 0.250388 -1.045611 1.420332 10 1 0 0.883728 -2.407474 0.415045 11 6 0 -1.634569 0.383901 -0.245168 12 1 0 -2.172953 0.869207 0.559465 13 1 0 -1.518567 0.996582 -1.131041 14 6 0 -1.385797 -0.941253 -0.251592 15 1 0 -1.032598 -1.461831 -1.131900 16 1 0 -1.679900 -1.595030 0.557978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3043877 3.6627331 2.3518579 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.271256865619 2.787227500942 0.998166776878 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 H2 Shell 2 S 6 bf 5 - 5 -0.324970671586 1.875367295229 2.734740055324 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 H3 Shell 3 S 6 bf 6 - 6 -0.335806476860 4.734861173348 0.857586270401 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 C4 Shell 4 SP 6 bf 7 - 10 2.031926151524 1.798970435720 -0.565086489838 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 11 - 11 2.877003718561 2.931146755790 -2.065130307135 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 C6 Shell 6 SP 6 bf 12 - 15 2.613993670418 -0.877130034768 -0.582305674361 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 H7 Shell 7 S 6 bf 16 - 16 3.857601090282 -1.533833806274 -2.089483207810 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 C8 Shell 8 SP 6 bf 17 - 20 1.437961855578 -2.527717484126 0.964399260610 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 H9 Shell 9 S 6 bf 21 - 21 0.473164841582 -1.975917515397 2.684038703179 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 1.670003527743 -4.549466974139 0.784321588229 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 -3.088887456461 0.725467131367 -0.463300171142 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 -4.106285736364 1.642562393526 1.057235836340 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 -2.869675898116 1.883266871660 -2.137357529660 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 -2.618777110114 -1.778710061495 -0.475439771820 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 -1.951327629285 -2.762460451767 -2.138980804408 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 -3.174550625343 -3.014170667817 1.054425813580 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 143.1051192920 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) = 0.103247967310 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0049 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 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= 48 RMS=1.61D-02 Max=1.10D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.29D-03 Max=2.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.80D-04 Max=4.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.22D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.05D-05 Max=1.01D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.11D-06 Max=1.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.66D-07 Max=2.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.71D-08 Max=2.81D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.84D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.05653 -0.96092 -0.93501 -0.80543 -0.75248 Alpha occ. eigenvalues -- -0.66278 -0.62063 -0.58827 -0.53941 -0.51698 Alpha occ. eigenvalues -- -0.50949 -0.46024 -0.45193 -0.43901 -0.42953 Alpha occ. eigenvalues -- -0.34420 -0.33447 Alpha virt. eigenvalues -- 0.01570 0.04193 0.08924 0.17345 0.19481 Alpha virt. eigenvalues -- 0.20967 0.21642 0.21728 0.21994 0.22056 Alpha virt. eigenvalues -- 0.22921 0.23553 0.23792 0.23819 0.24666 Alpha virt. eigenvalues -- 0.24697 0.24887 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05653 -0.96092 -0.93501 -0.80543 -0.75248 1 1 C 1S 0.35967 -0.06609 0.47557 0.35704 -0.03544 2 1PX 0.06047 -0.10603 0.06779 -0.09242 -0.14774 3 1PY -0.08903 0.02005 0.01243 0.06888 -0.00224 4 1PZ -0.06541 0.03609 -0.07220 0.12486 0.05561 5 2 H 1S 0.16593 0.00538 0.16874 0.23337 0.04128 6 3 H 1S 0.12455 -0.00549 0.22028 0.21414 0.01209 7 4 C 1S 0.42553 -0.25623 0.32416 -0.28754 -0.15617 8 1PX -0.07327 -0.03167 -0.12094 -0.18555 0.00880 9 1PY -0.07111 0.06522 0.18368 0.16560 -0.10653 10 1PZ 0.06631 -0.01139 0.07529 0.18702 -0.01588 11 5 H 1S 0.14255 -0.10253 0.14577 -0.20007 -0.09656 12 6 C 1S 0.41996 -0.31032 -0.28578 -0.27700 0.17014 13 1PX -0.09354 0.00652 0.03521 -0.09892 0.04717 14 1PY 0.03813 -0.03230 0.22563 -0.23707 -0.09119 15 1PZ 0.06555 -0.02515 -0.07125 0.18553 -0.00543 16 7 H 1S 0.14024 -0.12635 -0.12908 -0.19436 0.11355 17 8 C 1S 0.34546 -0.15617 -0.46228 0.36399 0.01425 18 1PX 0.01968 -0.09027 -0.05007 -0.05174 0.13456 19 1PY 0.10798 -0.06401 -0.01176 -0.10043 0.05211 20 1PZ -0.06259 0.05022 0.06708 0.11865 -0.07008 21 9 H 1S 0.16033 -0.02740 -0.17066 0.23351 -0.06406 22 10 H 1S 0.11742 -0.04788 -0.21603 0.21647 -0.01639 23 11 C 1S 0.27343 0.52540 0.04072 -0.09538 0.41271 24 1PX 0.05355 -0.00100 0.01547 0.02582 -0.07789 25 1PY -0.05376 -0.15229 0.09071 0.08856 0.28287 26 1PZ 0.01153 -0.00155 0.00984 0.05425 0.00131 27 12 H 1S 0.11378 0.21252 0.04575 0.00310 0.29532 28 13 H 1S 0.11882 0.20052 0.04982 -0.03826 0.27955 29 14 C 1S 0.26622 0.50804 -0.14471 -0.12161 -0.41120 30 1PX 0.02713 -0.06055 -0.02944 0.05103 -0.04095 31 1PY 0.07391 0.15337 0.04703 -0.05523 0.29202 32 1PZ 0.01125 -0.00091 -0.00623 0.05066 -0.00375 33 15 H 1S 0.11486 0.18745 -0.08902 -0.05385 -0.27935 34 16 H 1S 0.10986 0.19960 -0.08678 -0.01511 -0.29663 6 7 8 9 10 O O O O O Eigenvalues -- -0.66278 -0.62063 -0.58827 -0.53941 -0.51698 1 1 C 1S -0.24230 0.06567 -0.01172 -0.00282 0.04757 2 1PX 0.18007 -0.04503 -0.09515 -0.26517 0.01627 3 1PY -0.07852 0.35809 0.07592 0.00580 -0.06510 4 1PZ -0.25939 -0.14325 0.14218 0.28878 0.18220 5 2 H 1S -0.24796 -0.14913 0.09530 0.22896 0.14887 6 3 H 1S -0.18959 0.26874 0.05660 0.05237 -0.03858 7 4 C 1S 0.28102 -0.01024 0.02747 -0.01854 0.00165 8 1PX 0.03451 0.05916 0.18944 0.21155 0.09348 9 1PY 0.17250 0.32708 0.00394 -0.23945 0.00495 10 1PZ -0.12468 -0.22747 -0.14473 -0.20135 0.00409 11 5 H 1S 0.25889 0.23647 0.14015 0.06806 0.03181 12 6 C 1S -0.28033 -0.00156 0.01618 -0.01259 -0.02600 13 1PX -0.10151 0.19220 0.16575 0.09017 0.16492 14 1PY 0.13196 -0.27348 0.08130 0.30604 0.04483 15 1PZ 0.11700 -0.23598 -0.13795 -0.19460 -0.11159 16 7 H 1S -0.25163 0.24492 0.12782 0.06953 0.11010 17 8 C 1S 0.24427 0.05663 -0.00294 -0.00259 0.02025 18 1PX -0.13293 0.10769 -0.05796 -0.24341 0.00573 19 1PY -0.16244 -0.33371 -0.11612 -0.10173 -0.18971 20 1PZ 0.24621 -0.15553 0.14354 0.29144 0.13370 21 9 H 1S 0.24005 -0.15471 0.10065 0.23735 0.05739 22 10 H 1S 0.19946 0.25844 0.06408 0.03975 0.13577 23 11 C 1S 0.14202 0.00732 -0.00393 -0.02437 0.01049 24 1PX -0.03857 -0.01376 -0.19054 0.08180 0.17670 25 1PY 0.08826 0.05409 0.00394 0.23020 -0.51981 26 1PZ -0.04972 -0.12618 0.44640 -0.19935 -0.03680 27 12 H 1S 0.06966 -0.03496 0.28477 -0.05333 -0.24715 28 13 H 1S 0.12382 0.09751 -0.25051 0.19567 -0.18095 29 14 C 1S -0.13733 0.02675 -0.00502 -0.02448 0.00566 30 1PX -0.00061 0.00560 -0.17254 0.16246 -0.03148 31 1PY 0.10086 -0.06709 -0.07553 -0.18230 0.54769 32 1PZ 0.02535 -0.12720 0.44424 -0.20544 -0.05314 33 15 H 1S -0.11036 0.10931 -0.24938 0.19943 -0.16846 34 16 H 1S -0.08052 -0.02260 0.28177 -0.05496 -0.25920 11 12 13 14 15 O O O O O Eigenvalues -- -0.50949 -0.46024 -0.45193 -0.43901 -0.42953 1 1 C 1S -0.03980 -0.03996 0.00204 -0.00658 -0.00032 2 1PX -0.16801 -0.10102 0.31422 0.01576 0.09459 3 1PY 0.45899 -0.10117 0.04963 -0.33093 0.08251 4 1PZ -0.02432 0.32138 0.23676 0.06778 -0.18399 5 2 H 1S -0.12938 0.24072 0.06059 0.18486 -0.15304 6 3 H 1S 0.33849 -0.09306 -0.04879 -0.27463 0.05088 7 4 C 1S -0.05462 0.07853 0.01815 -0.05058 -0.02170 8 1PX 0.18364 0.23799 0.30514 -0.08232 -0.10251 9 1PY 0.05490 0.07177 0.17692 0.41451 0.00649 10 1PZ -0.23204 -0.20894 0.29410 -0.16702 0.11927 11 5 H 1S 0.17158 0.28093 0.01968 0.23704 -0.12370 12 6 C 1S 0.04894 -0.07585 0.02091 -0.05202 0.01927 13 1PX -0.12091 -0.22455 0.36625 0.09223 0.09731 14 1PY -0.01611 -0.03787 -0.03330 -0.41118 0.01345 15 1PZ 0.21621 0.23034 0.26628 -0.15565 -0.12799 16 7 H 1S -0.13785 -0.28184 0.04466 0.22373 0.14184 17 8 C 1S 0.05740 0.03944 0.00125 -0.00582 -0.00001 18 1PX -0.02801 0.15715 0.27979 -0.10343 -0.12753 19 1PY 0.46022 -0.04058 0.07988 0.30280 0.05937 20 1PZ 0.11107 -0.30709 0.25143 0.06135 0.18630 21 9 H 1S 0.17797 -0.23990 0.07141 0.17254 0.16299 22 10 H 1S -0.31601 0.09020 -0.05469 -0.26748 -0.07317 23 11 C 1S -0.00823 -0.00590 0.02346 -0.00450 0.00496 24 1PX 0.03918 -0.09581 -0.30395 0.13753 -0.16683 25 1PY -0.14357 -0.01719 0.00903 0.07425 -0.03047 26 1PZ -0.03813 0.21914 -0.18948 0.01487 0.40439 27 12 H 1S -0.08425 0.16952 0.01980 -0.01795 0.30768 28 13 H 1S -0.03120 -0.16707 0.09442 0.03278 -0.29841 29 14 C 1S 0.01244 0.00776 0.02266 -0.00985 -0.00528 30 1PX -0.00652 0.07274 -0.27559 0.14218 0.16656 31 1PY 0.14981 -0.00071 -0.11498 -0.01979 0.03867 32 1PZ 0.01948 -0.24208 -0.16392 0.04255 -0.40371 33 15 H 1S -0.06851 0.18318 0.07054 0.01063 0.29623 34 16 H 1S -0.04868 -0.16689 0.02742 0.00403 -0.30799 16 17 18 19 20 O O V V V Eigenvalues -- -0.34420 -0.33447 0.01570 0.04193 0.08924 1 1 C 1S -0.02912 -0.05925 -0.04547 -0.01754 0.03262 2 1PX -0.10793 0.42043 0.44003 -0.03411 -0.33238 3 1PY -0.01893 0.22648 0.19720 -0.00441 -0.14567 4 1PZ -0.12502 0.25463 0.30350 -0.03178 -0.20387 5 2 H 1S -0.06994 -0.05191 0.01944 -0.04967 -0.01214 6 3 H 1S 0.00506 0.03273 0.00650 -0.00191 0.01628 7 4 C 1S 0.00480 0.00252 -0.00637 0.01286 0.04706 8 1PX 0.11979 0.36544 -0.31219 0.24703 0.34458 9 1PY 0.00888 0.10714 -0.11032 0.04716 0.07312 10 1PZ 0.07725 0.34006 -0.26322 0.18964 0.30085 11 5 H 1S 0.00191 -0.03874 -0.02043 -0.00918 -0.00380 12 6 C 1S 0.00338 0.00173 -0.00436 -0.01335 -0.04525 13 1PX 0.37021 -0.13716 -0.28390 -0.30819 -0.33780 14 1PY 0.06656 -0.00269 -0.01660 -0.06158 -0.07454 15 1PZ 0.32387 -0.14099 -0.22896 -0.24342 -0.29454 16 7 H 1S -0.03278 0.02431 -0.02078 0.00332 0.00544 17 8 C 1S -0.05537 0.00753 -0.04122 0.01011 -0.02466 18 1PX 0.34288 -0.36966 0.47206 0.14512 0.33733 19 1PY -0.04784 0.00065 -0.00455 0.01044 0.00140 20 1PZ 0.14801 -0.25733 0.30006 0.10722 0.19303 21 9 H 1S -0.07933 -0.02132 0.00636 0.04597 0.01227 22 10 H 1S 0.03607 -0.01323 0.00423 -0.00421 -0.01542 23 11 C 1S 0.03265 0.06457 0.01772 0.04434 -0.03813 24 1PX 0.50699 0.13626 0.03430 0.54021 -0.31974 25 1PY 0.14936 0.08834 0.02527 0.14889 -0.09092 26 1PZ 0.21550 0.03068 0.01951 0.21843 -0.13507 27 12 H 1S 0.00500 0.03103 0.03865 -0.02807 -0.00601 28 13 H 1S -0.00540 0.06572 0.03100 -0.02025 -0.00445 29 14 C 1S 0.06181 -0.01229 0.02434 -0.02872 0.02953 30 1PX 0.43777 0.35450 0.18138 -0.53608 0.31533 31 1PY 0.00291 0.06406 0.00862 -0.06782 0.03462 32 1PZ 0.14302 0.16324 0.07318 -0.20851 0.12698 33 15 H 1S 0.05370 -0.03687 0.02255 0.02178 0.00191 34 16 H 1S 0.02393 -0.01087 0.02673 0.02867 0.00287 21 22 23 24 25 V V V V V Eigenvalues -- 0.17345 0.19481 0.20967 0.21642 0.21728 1 1 C 1S -0.00771 -0.09543 -0.03304 0.05723 0.14281 2 1PX -0.11190 -0.19618 -0.02778 -0.03686 0.21896 3 1PY 0.16049 -0.02372 0.04948 0.00931 -0.41327 4 1PZ -0.00445 0.30585 -0.00244 0.06736 -0.02026 5 2 H 1S 0.08662 -0.26223 0.03432 -0.10145 -0.21821 6 3 H 1S -0.23951 0.07586 -0.02994 -0.05184 0.32922 7 4 C 1S -0.22539 0.01176 0.03873 -0.03728 -0.27760 8 1PX -0.13629 -0.26222 -0.02227 -0.05295 0.14537 9 1PY 0.56886 -0.03658 0.02184 -0.00514 -0.11276 10 1PZ 0.02401 0.30177 0.01896 0.04842 -0.12446 11 5 H 1S -0.07406 0.36290 -0.01578 0.09029 0.12009 12 6 C 1S 0.22858 0.00041 0.03272 0.07487 -0.21119 13 1PX -0.11630 -0.24651 -0.00703 0.03983 0.06942 14 1PY 0.57188 -0.07956 -0.02435 -0.00614 0.16878 15 1PZ -0.01341 0.29835 0.01315 -0.03475 -0.11390 16 7 H 1S 0.07531 0.36561 -0.01599 -0.10862 0.08358 17 8 C 1S 0.00761 -0.09100 -0.03063 -0.06127 0.11155 18 1PX 0.03292 -0.18372 0.00189 0.02771 0.01488 19 1PY 0.18571 -0.06345 -0.05214 -0.04825 0.42824 20 1PZ 0.01137 0.29178 -0.01265 -0.05828 0.00003 21 9 H 1S -0.08864 -0.25338 0.04127 0.12082 -0.20198 22 10 H 1S 0.23527 0.07077 -0.02892 -0.01272 0.32257 23 11 C 1S -0.00355 0.00849 -0.02459 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0.00269 0.01103 -0.19617 14 1PY 0.24829 -0.00352 0.00345 -0.00341 15 1PZ 0.10367 0.00527 0.00005 0.25958 16 7 H 1S 0.36520 0.00678 -0.01096 0.24968 17 8 C 1S 0.13466 0.02043 0.04110 -0.34650 18 1PX 0.18282 -0.01285 -0.02543 0.07565 19 1PY -0.12603 0.00715 0.00247 -0.09676 20 1PZ -0.25002 0.01280 0.03062 -0.16425 21 9 H 1S 0.18061 -0.03538 -0.06212 0.41935 22 10 H 1S -0.24169 -0.00670 -0.02797 0.11554 23 11 C 1S -0.08081 -0.29475 -0.20718 -0.04475 24 1PX 0.00887 -0.09144 0.15916 0.00406 25 1PY -0.00737 -0.16179 -0.21930 0.01011 26 1PZ -0.00476 0.38429 -0.22387 -0.03259 27 12 H 1S 0.06239 -0.03288 0.41203 0.06221 28 13 H 1S 0.05094 0.54784 0.05761 0.00745 29 14 C 1S 0.01209 -0.11772 -0.38591 0.10479 30 1PX -0.01451 0.11674 -0.11805 -0.00440 31 1PY 0.03971 0.21112 0.20121 -0.04018 32 1PZ 0.00310 -0.35785 0.28513 0.03033 33 15 H 1S 0.01060 -0.13123 0.56625 -0.06626 34 16 H 1S 0.00262 0.43107 0.13516 -0.12364 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12329 2 1PX -0.04251 0.99745 3 1PY 0.02188 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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 7 H 1S 0.86367 17 8 C 1S 0.00000 1.12287 18 1PX 0.00000 0.00000 1.01735 19 1PY 0.00000 0.00000 0.00000 1.08721 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06921 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 0.84588 22 10 H 1S 0.00000 0.85988 23 11 C 1S 0.00000 0.00000 1.11754 24 1PX 0.00000 0.00000 0.00000 1.02239 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02728 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 1.11692 27 12 H 1S 0.00000 0.86144 28 13 H 1S 0.00000 0.00000 0.85464 29 14 C 1S 0.00000 0.00000 0.00000 1.11770 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02659 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 1.02954 32 1PZ 0.00000 1.11937 33 15 H 1S 0.00000 0.00000 0.85400 34 16 H 1S 0.00000 0.00000 0.00000 0.86157 Gross orbital populations: 1 1 1 C 1S 1.12329 2 1PX 0.99745 3 1PY 1.09802 4 1PZ 1.06585 5 2 H 1S 0.84625 6 3 H 1S 0.86079 7 4 C 1S 1.10320 8 1PX 0.99645 9 1PY 0.99763 10 1PZ 1.04387 11 5 H 1S 0.86283 12 6 C 1S 1.10276 13 1PX 1.01023 14 1PY 0.97779 15 1PZ 1.03854 16 7 H 1S 0.86367 17 8 C 1S 1.12287 18 1PX 1.01735 19 1PY 1.08721 20 1PZ 1.06921 21 9 H 1S 0.84588 22 10 H 1S 0.85988 23 11 C 1S 1.11754 24 1PX 1.02239 25 1PY 1.02728 26 1PZ 1.11692 27 12 H 1S 0.86144 28 13 H 1S 0.85464 29 14 C 1S 1.11770 30 1PX 1.02659 31 1PY 1.02954 32 1PZ 1.11937 33 15 H 1S 0.85400 34 16 H 1S 0.86157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.284622 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846248 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862827 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863670 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.296641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845881 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859875 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.284127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861444 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.854636 0.000000 0.000000 0.000000 14 C 0.000000 4.293201 0.000000 0.000000 15 H 0.000000 0.000000 0.854000 0.000000 16 H 0.000000 0.000000 0.000000 0.861573 Mulliken charges: 1 1 C -0.284622 2 H 0.153752 3 H 0.139213 4 C -0.141154 5 H 0.137173 6 C -0.129315 7 H 0.136330 8 C -0.296641 9 H 0.154119 10 H 0.140125 11 C -0.284127 12 H 0.138556 13 H 0.145364 14 C -0.293201 15 H 0.146000 16 H 0.138427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008342 4 C -0.003980 6 C 0.007015 8 C -0.002397 11 C -0.000207 14 C -0.008773 APT charges: 1 1 C -0.284622 2 H 0.153752 3 H 0.139213 4 C -0.141154 5 H 0.137173 6 C -0.129315 7 H 0.136330 8 C -0.296641 9 H 0.154119 10 H 0.140125 11 C -0.284127 12 H 0.138556 13 H 0.145364 14 C -0.293201 15 H 0.146000 16 H 0.138427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008342 4 C -0.003980 6 C 0.007015 8 C -0.002397 11 C -0.000207 14 C -0.008773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2209 Y= 0.0120 Z= 0.1089 Tot= 0.2466 N-N= 1.431051192920D+02 E-N=-2.441758185922D+02 KE=-2.101329765644D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.056532 -1.069945 2 O -0.960924 -0.976584 3 O -0.935005 -0.943165 4 O -0.805434 -0.815984 5 O -0.752477 -0.778979 6 O -0.662778 -0.682395 7 O -0.620629 -0.610927 8 O -0.588274 -0.585550 9 O -0.539412 -0.503398 10 O -0.516982 -0.492785 11 O -0.509489 -0.503539 12 O -0.460239 -0.478143 13 O -0.451927 -0.443870 14 O -0.439010 -0.446682 15 O -0.429528 -0.460751 16 O -0.344199 -0.359573 17 O -0.334473 -0.354380 18 V 0.015699 -0.263979 19 V 0.041926 -0.250576 20 V 0.089243 -0.220677 21 V 0.173452 -0.177998 22 V 0.194807 -0.204738 23 V 0.209670 -0.237565 24 V 0.216425 -0.168817 25 V 0.217281 -0.193300 26 V 0.219939 -0.167538 27 V 0.220555 -0.231290 28 V 0.229205 -0.244150 29 V 0.235532 -0.197126 30 V 0.237917 -0.230697 31 V 0.238191 -0.201951 32 V 0.246663 -0.207895 33 V 0.246973 -0.218256 34 V 0.248873 -0.209541 Total kinetic energy from orbitals=-2.101329765644D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.808 -3.727 54.790 -13.453 -2.887 26.628 Calling FoFJK, ICntrl= 100147 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 -0.020010918 0.012204787 -0.008624327 2 1 0.000022997 0.000016471 -0.000028042 3 1 0.000023918 -0.000009526 -0.000021120 4 6 0.000006424 0.000039428 -0.000021257 5 1 -0.000004627 -0.000014718 0.000001675 6 6 0.000011505 -0.000030199 -0.000009458 7 1 0.000007490 0.000006125 0.000010747 8 6 -0.018624557 -0.003404454 -0.006578163 9 1 0.000000795 -0.000010552 -0.000010015 10 1 -0.000005093 0.000000125 -0.000017193 11 6 0.019992821 -0.012319271 0.008677175 12 1 -0.000051920 0.000015262 0.000027204 13 1 0.000015881 0.000021865 -0.000005857 14 6 0.018621289 0.003441276 0.006596094 15 1 -0.000019094 0.000027786 -0.000003159 16 1 0.000013088 0.000015596 0.000005696 ------------------------------------------------------------------- Cartesian Forces: Max 0.020010918 RMS 0.006542165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018013314 RMS 0.002801308 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00054 0.00156 0.00538 0.00743 0.00977 Eigenvalues --- 0.01137 0.01302 0.01445 0.01458 0.01848 Eigenvalues --- 0.02098 0.02165 0.02459 0.02547 0.02871 Eigenvalues --- 0.03287 0.03677 0.04265 0.04479 0.05311 Eigenvalues --- 0.05783 0.05954 0.06520 0.07925 0.08837 Eigenvalues --- 0.10771 0.11010 0.12031 0.21954 0.22932 Eigenvalues --- 0.25033 0.26143 0.26406 0.27108 0.27280 Eigenvalues --- 0.27397 0.27679 0.27983 0.40228 0.62402 Eigenvalues --- 0.63902 0.72157 Eigenvectors required to have negative eigenvalues: R13 R4 D4 D20 D42 1 0.47194 0.46699 -0.25140 0.23834 0.21171 D47 D3 D23 D2 D45 1 -0.20480 -0.17800 0.16658 0.16351 -0.15239 RFO step: Lambda0=2.086818511D-02 Lambda=-6.29758033D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.03285767 RMS(Int)= 0.00170073 Iteration 2 RMS(Cart)= 0.00138913 RMS(Int)= 0.00088520 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00088520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05004 0.00014 0.00000 0.00068 0.00091 2.05095 R2 2.04489 0.00000 0.00000 0.00185 0.00185 2.04674 R3 2.55350 0.00065 0.00000 0.01519 0.01514 2.56865 R4 4.20444 0.01801 0.00000 -0.14082 -0.14135 4.06309 R5 4.38052 0.00439 0.00000 -0.03114 -0.03096 4.34956 R6 4.14326 0.00240 0.00000 0.03421 0.03400 4.17726 R7 2.06061 0.00000 0.00000 -0.00107 -0.00107 2.05954 R8 2.73872 0.00117 0.00000 -0.02034 -0.02009 2.71863 R9 2.06141 0.00000 0.00000 -0.00091 -0.00091 2.06050 R10 2.54947 0.00055 0.00000 0.01382 0.01413 2.56359 R11 2.04755 -0.00046 0.00000 0.00010 0.00028 2.04783 R12 2.04297 0.00000 0.00000 0.00104 0.00104 2.04402 R13 4.36936 0.01670 0.00000 -0.16150 -0.16152 4.20784 R14 4.42508 0.00332 0.00000 -0.03117 -0.03105 4.39402 R15 2.04651 -0.00134 0.00000 0.00034 0.00052 2.04702 R16 2.04720 0.00001 0.00000 0.00166 0.00166 2.04886 R17 2.54795 -0.00122 0.00000 0.01764 0.01738 2.56533 R18 2.04466 -0.00001 0.00000 0.00058 0.00058 2.04523 R19 2.04346 -0.00001 0.00000 0.00037 0.00037 2.04384 A1 1.97745 0.00019 0.00000 0.00004 -0.00088 1.97657 A2 2.14955 0.00054 0.00000 -0.00747 -0.01053 2.13902 A3 2.13084 -0.00028 0.00000 -0.01299 -0.01328 2.11756 A4 1.77818 0.00025 0.00000 -0.01222 -0.01245 1.76573 A5 1.71981 0.00341 0.00000 0.04748 0.04780 1.76762 A6 1.51823 0.00598 0.00000 -0.04484 -0.04458 1.47364 A7 2.11273 -0.00003 0.00000 -0.00494 -0.00462 2.10811 A8 2.12770 0.00010 0.00000 -0.01246 -0.01375 2.11395 A9 2.03212 0.00000 0.00000 0.01194 0.01221 2.04433 A10 2.03097 0.00009 0.00000 0.01168 0.01186 2.04282 A11 2.13030 -0.00001 0.00000 -0.01173 -0.01265 2.11765 A12 2.11250 0.00000 0.00000 -0.00486 -0.00476 2.10775 A13 2.15603 0.00050 0.00000 -0.00485 -0.00645 2.14959 A14 2.13510 -0.00003 0.00000 -0.00800 -0.00761 2.12750 A15 1.68845 0.00392 0.00000 0.04730 0.04781 1.73625 A16 1.97604 -0.00008 0.00000 0.00092 -0.00017 1.97587 A17 1.81940 -0.00075 0.00000 -0.04459 -0.04494 1.77446 A18 1.49000 -0.00114 0.00000 0.03815 0.03839 1.52839 A19 1.49205 0.00086 0.00000 0.07168 0.07261 1.56465 A20 1.91363 -0.00067 0.00000 0.00913 0.00885 1.92247 A21 1.96164 -0.00016 0.00000 0.07676 0.07686 2.03850 A22 1.71637 0.00034 0.00000 0.00878 0.00928 1.72564 A23 1.99036 -0.00038 0.00000 -0.00597 -0.01002 1.98033 A24 2.13612 0.00134 0.00000 -0.00628 -0.00735 2.12878 A25 2.13197 -0.00075 0.00000 -0.01584 -0.01878 2.11319 A26 1.91581 -0.00142 0.00000 -0.00216 -0.00277 1.91305 A27 1.45308 0.00111 0.00000 0.07611 0.07700 1.53007 A28 1.47281 0.00013 0.00000 0.03855 0.03937 1.51218 A29 1.74093 -0.00014 0.00000 -0.00729 -0.00613 1.73480 A30 1.90856 -0.00009 0.00000 0.08394 0.08368 1.99224 A31 1.19023 0.00041 0.00000 0.03350 0.03301 1.22324 A32 2.13764 -0.00081 0.00000 -0.01338 -0.01571 2.12193 A33 2.14178 0.00082 0.00000 -0.00779 -0.00906 2.13272 A34 1.98997 0.00003 0.00000 0.00157 -0.00195 1.98802 D1 1.32355 -0.00141 0.00000 0.00796 0.00847 1.33202 D2 -2.05399 0.00062 0.00000 -0.08716 -0.08673 -2.14071 D3 -2.91086 -0.00252 0.00000 0.09797 0.09790 -2.81296 D4 0.39251 -0.00304 0.00000 0.13811 0.13763 0.53014 D5 -0.02547 -0.00025 0.00000 -0.00354 -0.00315 -0.02862 D6 -3.00528 -0.00077 0.00000 0.03661 0.03658 -2.96870 D7 1.89212 0.00240 0.00000 0.01050 0.01040 1.90252 D8 -1.08769 0.00188 0.00000 0.05065 0.05013 -1.03756 D9 -1.02454 0.00051 0.00000 -0.01022 -0.01061 -1.03515 D10 0.97569 0.00016 0.00000 -0.02995 -0.02983 0.94586 D11 3.11533 -0.00041 0.00000 -0.01893 -0.01918 3.09615 D12 3.06848 -0.00052 0.00000 -0.00952 -0.00968 3.05879 D13 -1.21448 -0.00087 0.00000 -0.02925 -0.02889 -1.24338 D14 0.92516 -0.00144 0.00000 -0.01823 -0.01825 0.90691 D15 -2.12025 -0.00011 0.00000 -0.01488 -0.01651 -2.13676 D16 2.99232 0.00059 0.00000 -0.05383 -0.05362 2.93870 D17 -0.00361 0.00001 0.00000 -0.01576 -0.01560 -0.01920 D18 0.00545 0.00009 0.00000 -0.01407 -0.01391 -0.00847 D19 -2.99047 -0.00048 0.00000 0.02399 0.02411 -2.96637 D20 -0.35692 0.00313 0.00000 -0.12005 -0.11956 -0.47648 D21 2.98908 0.00065 0.00000 -0.04481 -0.04435 2.94473 D22 1.04139 -0.00126 0.00000 -0.02081 -0.02018 1.02121 D23 2.93705 0.00252 0.00000 -0.08154 -0.08145 2.85559 D24 -0.00014 0.00004 0.00000 -0.00630 -0.00625 -0.00639 D25 -1.94783 -0.00187 0.00000 0.01769 0.01793 -1.92990 D26 -0.89031 0.00182 0.00000 0.00996 0.00983 -0.88048 D27 1.24153 0.00123 0.00000 0.02216 0.02141 1.26294 D28 -3.03361 0.00106 0.00000 0.00449 0.00514 -3.02847 D29 -3.08678 0.00054 0.00000 0.01445 0.01494 -3.07184 D30 -0.95494 -0.00005 0.00000 0.02665 0.02651 -0.92842 D31 1.05311 -0.00022 0.00000 0.00898 0.01024 1.06335 D32 -0.01661 -0.00016 0.00000 0.00304 0.00293 -0.01369 D33 0.43525 -0.00098 0.00000 0.01124 0.01111 0.44636 D34 -1.66831 -0.00028 0.00000 -0.08552 -0.08523 -1.75354 D35 1.66169 -0.00062 0.00000 0.04694 0.04682 1.70851 D36 -0.46930 0.00051 0.00000 -0.00673 -0.00672 -0.47601 D37 -0.01743 -0.00031 0.00000 0.00147 0.00147 -0.01596 D38 -2.12100 0.00039 0.00000 -0.09529 -0.09487 -2.21587 D39 1.20901 0.00005 0.00000 0.03717 0.03718 1.24619 D40 -1.71268 0.00115 0.00000 -0.04864 -0.04850 -1.76119 D41 -1.26082 0.00033 0.00000 -0.04044 -0.04031 -1.30114 D42 2.91880 0.00104 0.00000 -0.13720 -0.13666 2.78214 D43 -0.03438 0.00070 0.00000 -0.00474 -0.00461 -0.03899 D44 1.68022 0.00014 0.00000 0.09262 0.09205 1.77227 D45 2.13208 -0.00068 0.00000 0.10082 0.10024 2.23232 D46 0.02852 0.00002 0.00000 0.00405 0.00390 0.03242 D47 -2.92466 -0.00032 0.00000 0.13651 0.13595 -2.78871 Item Value Threshold Converged? Maximum Force 0.018013 0.000450 NO RMS Force 0.002801 0.000300 NO Maximum Displacement 0.135303 0.001800 NO RMS Displacement 0.033034 0.001200 NO Predicted change in Energy= 7.280485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.843730 2.526763 0.020980 2 1 0 -4.572507 2.077830 -0.929180 3 1 0 -4.509190 3.552084 0.120371 4 6 0 -5.827668 2.024497 0.812945 5 1 0 -6.287031 2.637354 1.588308 6 6 0 -6.124842 0.616960 0.827241 7 1 0 -6.783476 0.257317 1.618290 8 6 0 -5.450143 -0.254548 0.036288 9 1 0 -4.997278 0.028974 -0.906505 10 1 0 -5.535067 -1.325335 0.163434 11 6 0 -3.128245 1.456251 0.751746 12 1 0 -2.555384 1.927696 -0.037541 13 1 0 -3.163252 2.037740 1.666163 14 6 0 -3.378211 0.121973 0.759810 15 1 0 -3.648614 -0.398484 1.669404 16 1 0 -3.049309 -0.530760 -0.037383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085314 0.000000 3 H 1.083087 1.810798 0.000000 4 C 1.359269 2.147852 2.133439 0.000000 5 H 2.133510 3.096837 2.480380 1.089860 0.000000 6 C 2.436935 2.762046 3.424171 1.438638 2.165068 7 H 3.385912 3.833047 4.274533 2.164504 2.431447 8 C 2.846694 2.672520 3.922106 2.437164 3.387070 9 H 2.668849 2.092547 3.702027 2.761913 3.832910 10 H 3.916235 3.701602 4.984324 3.424741 4.277688 11 C 2.150094 2.301687 2.588081 2.759263 3.474588 12 H 2.366186 2.210509 2.545768 3.382387 4.131850 13 H 2.402036 2.953542 2.548384 2.797726 3.181759 14 C 2.911465 2.846823 3.667923 3.101977 3.933800 15 H 3.564081 3.706527 4.329790 3.369367 4.022950 16 H 3.545673 3.149631 4.338865 3.869325 4.812760 6 7 8 9 10 6 C 0.000000 7 H 1.090367 0.000000 8 C 1.356595 2.131317 0.000000 9 H 2.150117 3.101167 1.083666 0.000000 10 H 2.135646 2.485944 1.081648 1.807800 0.000000 11 C 3.112828 3.943229 2.971519 2.877534 3.725066 12 H 3.899604 4.838255 3.625917 3.212957 4.416006 13 H 3.390195 4.034628 3.625045 3.743984 4.381093 14 C 2.791691 3.514419 2.226692 2.325217 2.665031 15 H 2.805721 3.203131 2.435835 2.938864 2.585672 16 H 3.394663 4.160087 2.417794 2.205280 2.617378 11 12 13 14 15 11 C 0.000000 12 H 1.083238 0.000000 13 H 1.084211 1.812242 0.000000 14 C 1.357514 2.138562 2.130222 0.000000 15 H 2.133757 3.085437 2.484104 1.082292 0.000000 16 H 2.139432 2.507582 3.084193 1.081551 1.813777 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 0.205582 1.446307 0.505536 2 1 0 -0.105745 1.017510 1.452697 3 1 0 -0.057785 2.491811 0.402399 4 6 0 1.161930 0.878042 -0.275543 5 1 0 1.670123 1.457815 -1.045867 6 6 0 1.363430 -0.546373 -0.286467 7 1 0 2.004868 -0.950356 -1.070212 8 6 0 0.622755 -1.369641 0.497103 9 1 0 0.179798 -1.055387 1.434847 10 1 0 0.636497 -2.443822 0.370981 11 6 0 -1.570234 0.493582 -0.243928 12 1 0 -2.118525 1.003312 0.538988 13 1 0 -1.486000 1.070625 -1.157951 14 6 0 -1.410949 -0.854545 -0.249142 15 1 0 -1.166403 -1.392833 -1.155674 16 1 0 -1.791920 -1.482903 0.544444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3834875 3.7370737 2.3861167 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 143.5321921079 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 0.000288 0.005839 0.033345 Ang= 3.88 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) = 0.110110928291 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0052 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 -0.014498234 0.011818868 -0.008771568 2 1 0.000691366 -0.000585705 0.000117911 3 1 0.000114884 0.000064525 -0.000241471 4 6 -0.000154826 -0.003735200 0.002638034 5 1 -0.000128889 -0.000192013 0.000112347 6 6 0.000845910 0.003161839 0.001804383 7 1 -0.000209247 0.000252450 -0.000040173 8 6 -0.013345174 -0.005030125 -0.006269940 9 1 0.000324330 0.000395834 -0.000101246 10 1 -0.000590925 -0.000090324 -0.000336135 11 6 0.018320063 -0.007058717 0.008148397 12 1 -0.001201021 0.000225875 -0.001089115 13 1 -0.002441487 0.001085006 -0.000531429 14 6 0.015874406 -0.000173516 0.005901058 15 1 -0.002343953 -0.000144590 -0.000539090 16 1 -0.001257202 0.000005792 -0.000801964 ------------------------------------------------------------------- Cartesian Forces: Max 0.018320063 RMS 0.005520964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012167006 RMS 0.002034570 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01022 0.00156 0.00539 0.00743 0.00984 Eigenvalues --- 0.01137 0.01313 0.01447 0.01457 0.01848 Eigenvalues --- 0.02096 0.02161 0.02457 0.02582 0.02876 Eigenvalues --- 0.03292 0.03672 0.04275 0.04569 0.05307 Eigenvalues --- 0.05777 0.05994 0.06502 0.07903 0.08836 Eigenvalues --- 0.10761 0.10996 0.12022 0.21935 0.22919 Eigenvalues --- 0.25024 0.26143 0.26404 0.27105 0.27278 Eigenvalues --- 0.27393 0.27677 0.27982 0.40123 0.62387 Eigenvalues --- 0.63886 0.71948 Eigenvectors required to have negative eigenvalues: R13 R4 D4 D20 D42 1 -0.49500 -0.48818 0.23797 -0.23617 -0.20070 D47 D3 D23 A6 D2 1 0.19415 0.18159 -0.17891 -0.15268 -0.14579 RFO step: Lambda0=1.313657377D-02 Lambda=-1.57792308D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.02590607 RMS(Int)= 0.00123287 Iteration 2 RMS(Cart)= 0.00097541 RMS(Int)= 0.00068105 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00068105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05095 0.00012 0.00000 0.00103 0.00183 2.05277 R2 2.04674 0.00007 0.00000 0.00189 0.00189 2.04862 R3 2.56865 0.00277 0.00000 0.02293 0.02296 2.59160 R4 4.06309 0.01217 0.00000 -0.15801 -0.15809 3.90500 R5 4.34956 0.00353 0.00000 -0.00359 -0.00405 4.34551 R6 4.17726 0.00152 0.00000 0.06464 0.06469 4.24195 R7 2.05954 0.00003 0.00000 -0.00072 -0.00072 2.05881 R8 2.71863 -0.00088 0.00000 -0.03173 -0.03168 2.68695 R9 2.06050 0.00001 0.00000 -0.00058 -0.00058 2.05991 R10 2.56359 0.00247 0.00000 0.02133 0.02136 2.58495 R11 2.04783 -0.00016 0.00000 0.00086 0.00155 2.04938 R12 2.04402 0.00010 0.00000 0.00118 0.00118 2.04520 R13 4.20784 0.01146 0.00000 -0.18255 -0.18239 4.02545 R14 4.39402 0.00294 0.00000 -0.01362 -0.01403 4.38000 R15 2.04702 -0.00036 0.00000 0.00147 0.00147 2.04849 R16 2.04886 0.00021 0.00000 0.00116 0.00116 2.05002 R17 2.56533 0.00260 0.00000 0.02652 0.02647 2.59180 R18 2.04523 0.00020 0.00000 0.00052 0.00052 2.04576 R19 2.04384 0.00021 0.00000 0.00114 0.00114 2.04498 A1 1.97657 0.00001 0.00000 -0.00260 -0.00394 1.97263 A2 2.13902 0.00054 0.00000 -0.01050 -0.01276 2.12625 A3 2.11756 0.00021 0.00000 -0.01477 -0.01529 2.10226 A4 1.76573 0.00029 0.00000 -0.00136 -0.00135 1.76438 A5 1.76762 0.00099 0.00000 0.01575 0.01577 1.78339 A6 1.47364 0.00384 0.00000 -0.06279 -0.06251 1.41114 A7 2.10811 -0.00005 0.00000 -0.00725 -0.00714 2.10097 A8 2.11395 0.00065 0.00000 -0.01061 -0.01096 2.10299 A9 2.04433 -0.00041 0.00000 0.01454 0.01461 2.05894 A10 2.04282 -0.00037 0.00000 0.01429 0.01439 2.05721 A11 2.11765 0.00062 0.00000 -0.01078 -0.01115 2.10650 A12 2.10775 -0.00007 0.00000 -0.00697 -0.00690 2.10085 A13 2.14959 0.00029 0.00000 -0.00886 -0.01053 2.13906 A14 2.12750 0.00018 0.00000 -0.01238 -0.01273 2.11476 A15 1.73625 0.00132 0.00000 0.01869 0.01880 1.75505 A16 1.97587 0.00002 0.00000 0.00111 -0.00041 1.97546 A17 1.77446 0.00024 0.00000 -0.01614 -0.01624 1.75822 A18 1.52839 -0.00105 0.00000 0.04200 0.04202 1.57041 A19 1.56465 -0.00022 0.00000 0.05030 0.05108 1.61574 A20 1.92247 -0.00071 0.00000 0.00495 0.00497 1.92745 A21 2.03850 -0.00089 0.00000 0.05261 0.05218 2.09068 A22 1.72564 0.00001 0.00000 0.00542 0.00617 1.73181 A23 1.98033 -0.00024 0.00000 -0.00630 -0.00900 1.97133 A24 2.12878 0.00101 0.00000 -0.01583 -0.01674 2.11204 A25 2.11319 -0.00005 0.00000 -0.01308 -0.01475 2.09844 A26 1.91305 -0.00083 0.00000 0.00391 0.00368 1.91673 A27 1.53007 -0.00012 0.00000 0.05588 0.05680 1.58687 A28 1.51218 -0.00028 0.00000 0.03709 0.03735 1.54952 A29 1.73480 -0.00005 0.00000 -0.00337 -0.00230 1.73250 A30 1.99224 -0.00085 0.00000 0.06282 0.06229 2.05453 A31 1.22324 -0.00008 0.00000 0.03297 0.03295 1.25618 A32 2.12193 -0.00017 0.00000 -0.01232 -0.01406 2.10787 A33 2.13272 0.00065 0.00000 -0.01430 -0.01540 2.11732 A34 1.98802 -0.00011 0.00000 -0.00204 -0.00450 1.98352 D1 1.33202 -0.00075 0.00000 0.03334 0.03351 1.36553 D2 -2.14071 0.00175 0.00000 -0.05851 -0.05839 -2.19910 D3 -2.81296 -0.00242 0.00000 0.09520 0.09515 -2.71781 D4 0.53014 -0.00348 0.00000 0.11327 0.11301 0.64315 D5 -0.02862 0.00024 0.00000 -0.00159 -0.00129 -0.02991 D6 -2.96870 -0.00081 0.00000 0.01648 0.01657 -2.95213 D7 1.90252 0.00142 0.00000 0.00160 0.00149 1.90401 D8 -1.03756 0.00036 0.00000 0.01967 0.01935 -1.01821 D9 -1.03515 0.00029 0.00000 -0.01586 -0.01634 -1.05149 D10 0.94586 0.00009 0.00000 -0.02568 -0.02561 0.92025 D11 3.09615 -0.00023 0.00000 -0.01694 -0.01721 3.07894 D12 3.05879 -0.00043 0.00000 -0.00529 -0.00520 3.05360 D13 -1.24338 -0.00064 0.00000 -0.01511 -0.01447 -1.25785 D14 0.90691 -0.00096 0.00000 -0.00637 -0.00607 0.90084 D15 -2.13676 -0.00007 0.00000 -0.02242 -0.02333 -2.16008 D16 2.93870 0.00119 0.00000 -0.02427 -0.02425 2.91445 D17 -0.01920 0.00012 0.00000 -0.00263 -0.00256 -0.02177 D18 -0.00847 0.00014 0.00000 -0.00453 -0.00447 -0.01294 D19 -2.96637 -0.00093 0.00000 0.01710 0.01721 -2.94916 D20 -0.47648 0.00332 0.00000 -0.11027 -0.11004 -0.58652 D21 2.94473 0.00108 0.00000 -0.01919 -0.01908 2.92564 D22 1.02121 -0.00025 0.00000 -0.00759 -0.00716 1.01405 D23 2.85559 0.00223 0.00000 -0.09002 -0.09001 2.76558 D24 -0.00639 -0.00001 0.00000 0.00106 0.00094 -0.00544 D25 -1.92990 -0.00133 0.00000 0.01266 0.01287 -1.91703 D26 -0.88048 0.00115 0.00000 -0.00588 -0.00613 -0.88660 D27 1.26294 0.00078 0.00000 0.00378 0.00327 1.26621 D28 -3.02847 0.00070 0.00000 -0.00551 -0.00520 -3.03367 D29 -3.07184 0.00038 0.00000 0.00621 0.00650 -3.06534 D30 -0.92842 0.00000 0.00000 0.01587 0.01589 -0.91253 D31 1.06335 -0.00007 0.00000 0.00658 0.00743 1.07078 D32 -0.01369 -0.00013 0.00000 0.00564 0.00564 -0.00805 D33 0.44636 -0.00063 0.00000 0.01148 0.01066 0.45703 D34 -1.75354 0.00067 0.00000 -0.06187 -0.06201 -1.81556 D35 1.70851 -0.00076 0.00000 0.04879 0.04824 1.75676 D36 -0.47601 0.00029 0.00000 -0.00065 0.00017 -0.47584 D37 -0.01596 -0.00020 0.00000 0.00519 0.00520 -0.01076 D38 -2.21587 0.00109 0.00000 -0.06816 -0.06747 -2.28334 D39 1.24619 -0.00034 0.00000 0.04250 0.04278 1.28897 D40 -1.76119 0.00122 0.00000 -0.04368 -0.04306 -1.80424 D41 -1.30114 0.00072 0.00000 -0.03784 -0.03803 -1.33916 D42 2.78214 0.00201 0.00000 -0.11119 -0.11070 2.67144 D43 -0.03899 0.00058 0.00000 -0.00053 -0.00045 -0.03944 D44 1.77227 -0.00094 0.00000 0.06647 0.06658 1.83885 D45 2.23232 -0.00143 0.00000 0.07232 0.07161 2.30393 D46 0.03242 -0.00014 0.00000 -0.00103 -0.00107 0.03135 D47 -2.78871 -0.00157 0.00000 0.10963 0.10919 -2.67952 Item Value Threshold Converged? Maximum Force 0.012167 0.000450 NO RMS Force 0.002035 0.000300 NO Maximum Displacement 0.103799 0.001800 NO RMS Displacement 0.025947 0.001200 NO Predicted change in Energy= 5.757115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.814940 2.508630 0.030594 2 1 0 -4.599960 2.100118 -0.952720 3 1 0 -4.478394 3.532536 0.147190 4 6 0 -5.829183 2.017140 0.811961 5 1 0 -6.287968 2.642717 1.576899 6 6 0 -6.118577 0.625112 0.827052 7 1 0 -6.776046 0.249814 1.611346 8 6 0 -5.408794 -0.244140 0.044908 9 1 0 -5.024573 0.029759 -0.931548 10 1 0 -5.480138 -1.314280 0.189898 11 6 0 -3.175828 1.468347 0.738615 12 1 0 -2.560044 1.913052 -0.034778 13 1 0 -3.159451 2.029235 1.667042 14 6 0 -3.432215 0.121055 0.750187 15 1 0 -3.649304 -0.393494 1.677585 16 1 0 -3.058528 -0.529290 -0.029860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086281 0.000000 3 H 1.084085 1.810084 0.000000 4 C 1.371418 2.152202 2.136113 0.000000 5 H 2.139825 3.089135 2.471923 1.089477 0.000000 6 C 2.425172 2.765760 3.406689 1.421872 2.159096 7 H 3.383336 3.838412 4.266054 2.158473 2.442415 8 C 2.816134 2.673016 3.890936 2.424558 3.384359 9 H 2.667296 2.113559 3.705595 2.763495 3.836147 10 H 3.883621 3.706535 4.949438 3.406927 4.270151 11 C 2.066439 2.299543 2.511441 2.710506 3.430347 12 H 2.333140 2.244743 2.517123 3.378619 4.126418 13 H 2.376642 2.990526 2.511867 2.803351 3.189374 14 C 2.851361 2.860107 3.618881 3.056863 3.898404 15 H 3.534631 3.747046 4.294556 3.363381 4.023837 16 H 3.509643 3.184567 4.306483 3.856098 4.803393 6 7 8 9 10 6 C 0.000000 7 H 1.090059 0.000000 8 C 1.367896 2.137077 0.000000 9 H 2.154986 3.095543 1.084487 0.000000 10 H 2.138880 2.479169 1.082272 1.808762 0.000000 11 C 3.062456 3.899750 2.898271 2.876949 3.654305 12 H 3.881327 4.821903 3.574241 3.228760 4.358108 13 H 3.381356 4.031029 3.585958 3.772168 4.329738 14 C 2.734323 3.455340 2.130175 2.317794 2.562830 15 H 2.803261 3.192921 2.404942 2.979611 2.532392 16 H 3.380952 4.137692 2.368681 2.234034 2.555132 11 12 13 14 15 11 C 0.000000 12 H 1.084015 0.000000 13 H 1.084823 1.808031 0.000000 14 C 1.371519 2.141987 2.134520 0.000000 15 H 2.138294 3.072268 2.471777 1.082569 0.000000 16 H 2.143564 2.492698 3.071760 1.082157 1.811857 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 0.181371 1.428426 0.496117 2 1 0 -0.084420 1.038949 1.474723 3 1 0 -0.073046 2.475007 0.372900 4 6 0 1.170606 0.859421 -0.264430 5 1 0 1.691646 1.446880 -1.019659 6 6 0 1.352424 -0.550746 -0.273928 7 1 0 1.995003 -0.976494 -1.044681 8 6 0 0.562104 -1.361850 0.493304 9 1 0 0.180187 -1.057940 1.461751 10 1 0 0.553953 -2.434501 0.349546 11 6 0 -1.518017 0.516213 -0.245580 12 1 0 -2.113488 1.007946 0.515145 13 1 0 -1.472264 1.075463 -1.174012 14 6 0 -1.365737 -0.846810 -0.252225 15 1 0 -1.169918 -1.377753 -1.175107 16 1 0 -1.804160 -1.465481 0.519847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400071 3.8768786 2.4538070 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 144.2164668493 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000189 0.005275 0.004514 Ang= 0.80 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) = 0.113680501458 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0054 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 0.006468522 0.005803451 -0.006677951 2 1 -0.000287116 -0.000297043 -0.000676779 3 1 -0.000231514 0.000524799 -0.000651020 4 6 -0.007616900 -0.012757670 0.007830989 5 1 -0.000609781 -0.000063443 -0.000262834 6 6 -0.002438577 0.014638896 0.006870045 7 1 -0.000825798 0.000338077 -0.000491510 8 6 0.006786438 -0.007773175 -0.005012332 9 1 -0.000881973 0.000464617 -0.000952921 10 1 -0.001199996 -0.000457184 -0.000757499 11 6 0.005156054 0.011613234 0.001598273 12 1 0.000181418 -0.000070185 -0.001096346 13 1 -0.001715118 0.000865854 0.000325127 14 6 -0.001442978 -0.012260223 0.000357466 15 1 -0.001568713 -0.000297731 0.000299293 16 1 0.000226032 -0.000272273 -0.000701999 ------------------------------------------------------------------- Cartesian Forces: Max 0.014638896 RMS 0.004858566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013064426 RMS 0.002246123 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05201 0.00158 0.00546 0.00743 0.01013 Eigenvalues --- 0.01140 0.01346 0.01453 0.01457 0.01847 Eigenvalues --- 0.02091 0.02152 0.02462 0.02662 0.02870 Eigenvalues --- 0.03290 0.03665 0.04276 0.04746 0.05296 Eigenvalues --- 0.05758 0.06101 0.06446 0.07851 0.08831 Eigenvalues --- 0.10743 0.10978 0.12004 0.21859 0.22858 Eigenvalues --- 0.24992 0.26142 0.26398 0.27095 0.27270 Eigenvalues --- 0.27381 0.27674 0.27981 0.39659 0.62362 Eigenvalues --- 0.63851 0.70979 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 -0.54084 -0.51749 -0.22475 0.20432 -0.19397 D3 A6 D42 D47 R5 1 0.17641 -0.16873 -0.16415 0.15790 -0.12207 RFO step: Lambda0=2.123829319D-04 Lambda=-1.56904696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01732135 RMS(Int)= 0.00026123 Iteration 2 RMS(Cart)= 0.00026674 RMS(Int)= 0.00010414 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05277 0.00041 0.00000 -0.00012 -0.00018 2.05259 R2 2.04862 0.00035 0.00000 -0.00190 -0.00190 2.04672 R3 2.59160 0.01121 0.00000 0.01453 0.01459 2.60619 R4 3.90500 -0.00024 0.00000 0.05456 0.05459 3.95960 R5 4.34551 0.00055 0.00000 0.06459 0.06458 4.41009 R6 4.24195 0.00062 0.00000 0.08066 0.08070 4.32265 R7 2.05881 0.00004 0.00000 0.00080 0.00080 2.05962 R8 2.68695 -0.00730 0.00000 -0.02084 -0.02073 2.66622 R9 2.05991 0.00003 0.00000 0.00056 0.00056 2.06047 R10 2.58495 0.01121 0.00000 0.01555 0.01561 2.60056 R11 2.04938 0.00044 0.00000 0.00093 0.00103 2.05041 R12 2.04520 0.00043 0.00000 -0.00086 -0.00086 2.04433 R13 4.02545 -0.00088 0.00000 0.00959 0.00948 4.03493 R14 4.38000 0.00103 0.00000 0.04399 0.04396 4.42396 R15 2.04849 0.00101 0.00000 0.00009 0.00003 2.04853 R16 2.05002 0.00070 0.00000 -0.00116 -0.00116 2.04886 R17 2.59180 0.01306 0.00000 0.01583 0.01572 2.60751 R18 2.04576 0.00071 0.00000 0.00012 0.00012 2.04588 R19 2.04498 0.00075 0.00000 0.00067 0.00067 2.04565 A1 1.97263 -0.00025 0.00000 0.00286 0.00269 1.97532 A2 2.12625 -0.00009 0.00000 -0.00122 -0.00129 2.12496 A3 2.10226 0.00051 0.00000 0.00241 0.00257 2.10484 A4 1.76438 0.00037 0.00000 0.01681 0.01675 1.78113 A5 1.78339 -0.00106 0.00000 -0.03239 -0.03235 1.75104 A6 1.41114 -0.00014 0.00000 -0.00540 -0.00540 1.40574 A7 2.10097 -0.00011 0.00000 -0.00607 -0.00621 2.09476 A8 2.10299 0.00099 0.00000 0.00787 0.00764 2.11063 A9 2.05894 -0.00066 0.00000 0.00440 0.00430 2.06324 A10 2.05721 -0.00068 0.00000 0.00481 0.00476 2.06197 A11 2.10650 0.00105 0.00000 0.00592 0.00573 2.11223 A12 2.10085 -0.00016 0.00000 -0.00574 -0.00583 2.09502 A13 2.13906 -0.00056 0.00000 -0.00850 -0.00865 2.13041 A14 2.11476 0.00021 0.00000 -0.00426 -0.00409 2.11067 A15 1.75505 -0.00086 0.00000 -0.02006 -0.02019 1.73486 A16 1.97546 0.00007 0.00000 0.00504 0.00472 1.98018 A17 1.75822 0.00089 0.00000 0.02636 0.02632 1.78454 A18 1.57041 0.00009 0.00000 0.00700 0.00703 1.57744 A19 1.61574 -0.00036 0.00000 -0.02744 -0.02738 1.58835 A20 1.92745 -0.00065 0.00000 -0.00519 -0.00523 1.92222 A21 2.09068 -0.00032 0.00000 -0.03275 -0.03275 2.05793 A22 1.73181 -0.00053 0.00000 -0.00426 -0.00430 1.72751 A23 1.97133 0.00017 0.00000 0.01258 0.01254 1.98388 A24 2.11204 0.00007 0.00000 -0.00645 -0.00644 2.10560 A25 2.09844 0.00021 0.00000 0.00673 0.00639 2.10483 A26 1.91673 -0.00042 0.00000 0.00187 0.00180 1.91853 A27 1.58687 -0.00035 0.00000 -0.01620 -0.01611 1.57076 A28 1.54952 0.00023 0.00000 0.01135 0.01135 1.56088 A29 1.73250 -0.00044 0.00000 -0.00458 -0.00465 1.72785 A30 2.05453 -0.00029 0.00000 -0.01697 -0.01705 2.03747 A31 1.25618 0.00026 0.00000 0.01964 0.01978 1.27596 A32 2.10787 0.00012 0.00000 0.00190 0.00177 2.10964 A33 2.11732 0.00005 0.00000 -0.00633 -0.00625 2.11107 A34 1.98352 0.00006 0.00000 0.00600 0.00604 1.98957 D1 1.36553 0.00043 0.00000 0.02920 0.02907 1.39460 D2 -2.19910 0.00098 0.00000 0.03973 0.03959 -2.15951 D3 -2.71781 -0.00013 0.00000 -0.00013 -0.00014 -2.71795 D4 0.64315 -0.00121 0.00000 -0.03370 -0.03374 0.60942 D5 -0.02991 0.00026 0.00000 0.01117 0.01108 -0.01884 D6 -2.95213 -0.00081 0.00000 -0.02240 -0.02253 -2.97466 D7 1.90401 0.00020 0.00000 0.01018 0.01013 1.91414 D8 -1.01821 -0.00088 0.00000 -0.02339 -0.02347 -1.04168 D9 -1.05149 -0.00004 0.00000 -0.00327 -0.00338 -1.05487 D10 0.92025 0.00013 0.00000 0.00915 0.00895 0.92921 D11 3.07894 0.00000 0.00000 0.00194 0.00183 3.08077 D12 3.05360 -0.00033 0.00000 -0.00003 -0.00010 3.05349 D13 -1.25785 -0.00016 0.00000 0.01240 0.01223 -1.24561 D14 0.90084 -0.00029 0.00000 0.00519 0.00511 0.90595 D15 -2.16008 -0.00023 0.00000 -0.00273 -0.00268 -2.16277 D16 2.91445 0.00126 0.00000 0.04134 0.04157 2.95602 D17 -0.02177 0.00014 0.00000 0.01490 0.01496 -0.00680 D18 -0.01294 0.00015 0.00000 0.00987 0.00986 -0.00308 D19 -2.94916 -0.00098 0.00000 -0.01657 -0.01674 -2.96590 D20 -0.58652 0.00051 0.00000 0.00790 0.00795 -0.57857 D21 2.92564 0.00146 0.00000 0.03247 0.03251 2.95815 D22 1.01405 0.00088 0.00000 0.01576 0.01586 1.02992 D23 2.76558 -0.00058 0.00000 -0.02049 -0.02043 2.74515 D24 -0.00544 0.00036 0.00000 0.00408 0.00412 -0.00132 D25 -1.91703 -0.00021 0.00000 -0.01263 -0.01252 -1.92955 D26 -0.88660 0.00034 0.00000 -0.01319 -0.01313 -0.89973 D27 1.26621 0.00021 0.00000 -0.01780 -0.01779 1.24841 D28 -3.03367 0.00028 0.00000 -0.01145 -0.01151 -3.04518 D29 -3.06534 0.00011 0.00000 -0.01082 -0.01059 -3.07593 D30 -0.91253 -0.00002 0.00000 -0.01543 -0.01526 -0.92779 D31 1.07078 0.00005 0.00000 -0.00908 -0.00898 1.06180 D32 -0.00805 -0.00002 0.00000 0.00491 0.00499 -0.00306 D33 0.45703 -0.00005 0.00000 -0.00279 -0.00282 0.45420 D34 -1.81556 0.00065 0.00000 0.02324 0.02331 -1.79225 D35 1.75676 0.00000 0.00000 0.01751 0.01755 1.77430 D36 -0.47584 -0.00005 0.00000 0.01395 0.01392 -0.46192 D37 -0.01076 -0.00008 0.00000 0.00625 0.00610 -0.00466 D38 -2.28334 0.00062 0.00000 0.03228 0.03224 -2.25111 D39 1.28897 -0.00003 0.00000 0.02655 0.02647 1.31544 D40 -1.80424 0.00029 0.00000 0.00297 0.00301 -1.80123 D41 -1.33916 0.00026 0.00000 -0.00474 -0.00480 -1.34396 D42 2.67144 0.00096 0.00000 0.02130 0.02133 2.69277 D43 -0.03944 0.00031 0.00000 0.01557 0.01557 -0.02386 D44 1.83885 -0.00083 0.00000 -0.03026 -0.03026 1.80859 D45 2.30393 -0.00086 0.00000 -0.03796 -0.03808 2.26586 D46 0.03135 -0.00015 0.00000 -0.01193 -0.01194 0.01940 D47 -2.67952 -0.00080 0.00000 -0.01766 -0.01771 -2.69723 Item Value Threshold Converged? Maximum Force 0.013064 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.047748 0.001800 NO RMS Displacement 0.017342 0.001200 NO Predicted change in Energy=-7.059025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.822333 2.520181 0.017663 2 1 0 -4.616267 2.105968 -0.965070 3 1 0 -4.501209 3.549242 0.122416 4 6 0 -5.814586 2.008540 0.827403 5 1 0 -6.271085 2.635696 1.593020 6 6 0 -6.100951 0.627050 0.838730 7 1 0 -6.764702 0.245779 1.615221 8 6 0 -5.404540 -0.248205 0.037017 9 1 0 -5.034110 0.037610 -0.941953 10 1 0 -5.503204 -1.317926 0.164631 11 6 0 -3.163256 1.467869 0.746022 12 1 0 -2.539751 1.900940 -0.027812 13 1 0 -3.178261 2.042569 1.665262 14 6 0 -3.428302 0.113798 0.759846 15 1 0 -3.673023 -0.394988 1.683613 16 1 0 -3.038366 -0.537811 -0.011638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086186 0.000000 3 H 1.083079 1.810774 0.000000 4 C 1.379138 2.158337 2.143765 0.000000 5 H 2.143356 3.092387 2.475824 1.089902 0.000000 6 C 2.427541 2.764991 3.407563 1.410902 2.152337 7 H 3.390854 3.838486 4.273726 2.151907 2.440461 8 C 2.829010 2.677252 3.904344 2.426055 3.389532 9 H 2.669995 2.110268 3.707887 2.761219 3.834873 10 H 3.900801 3.712941 4.969416 3.406112 4.273297 11 C 2.095329 2.333719 2.551688 2.707120 3.426343 12 H 2.365525 2.287445 2.566472 3.386372 4.133983 13 H 2.376061 2.998420 2.529946 2.766473 3.150013 14 C 2.878339 2.890560 3.655095 3.047780 3.890445 15 H 3.548875 3.762979 4.322057 3.331116 3.992891 16 H 3.540439 3.223100 4.343026 3.859441 4.805886 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.376155 2.141212 0.000000 9 H 2.157875 3.094741 1.085031 0.000000 10 H 2.143512 2.478057 1.081815 1.811645 0.000000 11 C 3.057061 3.901208 2.910490 2.897412 3.684294 12 H 3.880185 4.825902 3.581905 3.244916 4.379519 13 H 3.350964 4.011672 3.585406 3.776454 4.353180 14 C 2.722628 3.446832 2.135192 2.341057 2.590238 15 H 2.766446 3.158123 2.393945 2.988862 2.551212 16 H 3.385181 4.140805 2.384328 2.275872 2.591346 11 12 13 14 15 11 C 0.000000 12 H 1.084033 0.000000 13 H 1.084208 1.815008 0.000000 14 C 1.379836 2.145648 2.145333 0.000000 15 H 2.146899 3.079702 2.487330 1.082634 0.000000 16 H 2.147649 2.489254 3.080571 1.082512 1.815781 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 0.222157 1.436990 0.508293 2 1 0 -0.040139 1.048038 1.487944 3 1 0 0.002504 2.491551 0.395536 4 6 0 1.175580 0.830083 -0.282067 5 1 0 1.703505 1.407983 -1.040494 6 6 0 1.329144 -0.572434 -0.285275 7 1 0 1.967439 -1.018150 -1.048681 8 6 0 0.538144 -1.374316 0.505361 9 1 0 0.179038 -1.050787 1.476785 10 1 0 0.536701 -2.449051 0.381800 11 6 0 -1.516243 0.544711 -0.248151 12 1 0 -2.109496 1.038148 0.513229 13 1 0 -1.429958 1.111858 -1.168154 14 6 0 -1.381239 -0.828491 -0.254303 15 1 0 -1.169495 -1.361793 -1.172372 16 1 0 -1.845351 -1.437051 0.511260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3935388 3.8684493 2.4517292 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 144.0113626969 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.001087 -0.001726 0.009412 Ang= 1.10 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) = 0.112940867354 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 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 0.000808359 0.000951012 -0.001427725 2 1 0.000368520 -0.000413561 0.000470637 3 1 0.000258419 -0.000194712 -0.000088452 4 6 -0.001262865 -0.000369400 0.001199251 5 1 0.000048152 -0.000027283 0.000127516 6 6 -0.001537426 0.001410682 0.001646395 7 1 -0.000048996 0.000038197 0.000052977 8 6 0.002218578 -0.001286670 -0.001180542 9 1 0.000076774 0.000055748 0.000094865 10 1 0.000107600 -0.000074415 -0.000250599 11 6 0.001837764 0.002159225 0.000270558 12 1 -0.000718783 0.000169089 -0.000365421 13 1 -0.000853333 0.000042158 -0.000110758 14 6 -0.000147770 -0.002567435 -0.000176569 15 1 -0.000723648 0.000116520 0.000027208 16 1 -0.000431345 -0.000009153 -0.000289343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567435 RMS 0.000907751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002738005 RMS 0.000434663 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05285 0.00157 0.00608 0.00739 0.01007 Eigenvalues --- 0.01064 0.01375 0.01449 0.01473 0.01822 Eigenvalues --- 0.02089 0.02221 0.02545 0.02750 0.03147 Eigenvalues --- 0.03212 0.03752 0.04269 0.04677 0.05313 Eigenvalues --- 0.05752 0.06082 0.06451 0.07858 0.08854 Eigenvalues --- 0.10743 0.11000 0.12012 0.21849 0.22842 Eigenvalues --- 0.24990 0.26142 0.26398 0.27095 0.27270 Eigenvalues --- 0.27374 0.27676 0.27981 0.39511 0.62377 Eigenvalues --- 0.63838 0.70468 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.55035 -0.50739 -0.22876 -0.20200 0.20110 D3 A6 D42 D47 R8 1 0.17863 -0.17284 -0.16072 0.15500 -0.11781 RFO step: Lambda0=8.073791796D-06 Lambda=-1.48344717D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01041448 RMS(Int)= 0.00008754 Iteration 2 RMS(Cart)= 0.00007910 RMS(Int)= 0.00004258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05259 0.00000 0.00000 -0.00054 -0.00053 2.05206 R2 2.04672 -0.00012 0.00000 -0.00204 -0.00204 2.04468 R3 2.60619 0.00188 0.00000 0.00246 0.00245 2.60864 R4 3.95960 0.00005 0.00000 0.02773 0.02774 3.98734 R5 4.41009 -0.00020 0.00000 0.01005 0.01000 4.42009 R6 4.32265 -0.00025 0.00000 0.01072 0.01071 4.33335 R7 2.05962 0.00005 0.00000 -0.00095 -0.00095 2.05867 R8 2.66622 0.00010 0.00000 0.00175 0.00176 2.66798 R9 2.06047 0.00005 0.00000 -0.00144 -0.00144 2.05903 R10 2.60056 0.00274 0.00000 0.00546 0.00550 2.60605 R11 2.05041 0.00004 0.00000 0.00079 0.00084 2.05125 R12 2.04433 0.00003 0.00000 -0.00048 -0.00048 2.04386 R13 4.03493 -0.00070 0.00000 -0.02932 -0.02936 4.00557 R14 4.42396 -0.00024 0.00000 -0.00757 -0.00754 4.41642 R15 2.04853 -0.00009 0.00000 -0.00179 -0.00180 2.04673 R16 2.04886 -0.00006 0.00000 -0.00097 -0.00097 2.04788 R17 2.60751 0.00227 0.00000 0.00317 0.00316 2.61067 R18 2.04588 0.00013 0.00000 0.00089 0.00089 2.04677 R19 2.04565 0.00006 0.00000 -0.00026 -0.00026 2.04539 A1 1.97532 0.00013 0.00000 0.00367 0.00365 1.97897 A2 2.12496 -0.00005 0.00000 -0.00386 -0.00395 2.12101 A3 2.10484 0.00000 0.00000 0.00581 0.00581 2.11065 A4 1.78113 -0.00012 0.00000 -0.00282 -0.00280 1.77833 A5 1.75104 0.00005 0.00000 -0.00361 -0.00360 1.74744 A6 1.40574 0.00004 0.00000 0.00487 0.00491 1.41064 A7 2.09476 0.00011 0.00000 0.00316 0.00317 2.09793 A8 2.11063 -0.00015 0.00000 -0.00603 -0.00605 2.10459 A9 2.06324 0.00004 0.00000 0.00343 0.00343 2.06666 A10 2.06197 0.00007 0.00000 0.00426 0.00425 2.06622 A11 2.11223 -0.00023 0.00000 -0.00716 -0.00712 2.10511 A12 2.09502 0.00017 0.00000 0.00295 0.00292 2.09794 A13 2.13041 -0.00013 0.00000 -0.00463 -0.00463 2.12578 A14 2.11067 0.00006 0.00000 0.00278 0.00278 2.11345 A15 1.73486 0.00010 0.00000 0.00877 0.00875 1.74361 A16 1.98018 0.00001 0.00000 -0.00182 -0.00187 1.97831 A17 1.78454 -0.00016 0.00000 -0.00965 -0.00966 1.77488 A18 1.57744 -0.00008 0.00000 -0.00269 -0.00267 1.57477 A19 1.58835 -0.00023 0.00000 -0.02003 -0.01999 1.56836 A20 1.92222 -0.00006 0.00000 -0.00297 -0.00302 1.91919 A21 2.05793 -0.00017 0.00000 -0.01945 -0.01950 2.03842 A22 1.72751 -0.00021 0.00000 -0.00414 -0.00419 1.72332 A23 1.98388 0.00015 0.00000 0.00828 0.00814 1.99201 A24 2.10560 -0.00013 0.00000 0.00354 0.00350 2.10910 A25 2.10483 0.00015 0.00000 -0.00008 -0.00027 2.10456 A26 1.91853 -0.00005 0.00000 -0.00383 -0.00387 1.91466 A27 1.57076 -0.00018 0.00000 -0.00171 -0.00168 1.56908 A28 1.56088 -0.00014 0.00000 0.00406 0.00407 1.56495 A29 1.72785 -0.00016 0.00000 -0.01202 -0.01200 1.71586 A30 2.03747 -0.00010 0.00000 0.00260 0.00246 2.03993 A31 1.27596 -0.00009 0.00000 0.01119 0.01123 1.28719 A32 2.10964 0.00010 0.00000 -0.00337 -0.00340 2.10625 A33 2.11107 -0.00001 0.00000 0.00121 0.00121 2.11228 A34 1.98957 0.00006 0.00000 0.00313 0.00314 1.99271 D1 1.39460 -0.00023 0.00000 -0.00667 -0.00667 1.38793 D2 -2.15951 -0.00002 0.00000 0.00897 0.00893 -2.15059 D3 -2.71795 -0.00019 0.00000 -0.01098 -0.01093 -2.72888 D4 0.60942 -0.00019 0.00000 -0.01486 -0.01483 0.59458 D5 -0.01884 0.00007 0.00000 0.00507 0.00509 -0.01374 D6 -2.97466 0.00006 0.00000 0.00119 0.00119 -2.97347 D7 1.91414 -0.00004 0.00000 0.00149 0.00152 1.91566 D8 -1.04168 -0.00005 0.00000 -0.00239 -0.00238 -1.04407 D9 -1.05487 0.00006 0.00000 0.00519 0.00517 -1.04970 D10 0.92921 0.00021 0.00000 0.01311 0.01310 0.94230 D11 3.08077 0.00026 0.00000 0.00324 0.00326 3.08403 D12 3.05349 0.00009 0.00000 0.00130 0.00126 3.05475 D13 -1.24561 0.00024 0.00000 0.00923 0.00919 -1.23643 D14 0.90595 0.00028 0.00000 -0.00065 -0.00065 0.90530 D15 -2.16277 0.00019 0.00000 0.00752 0.00749 -2.15527 D16 2.95602 0.00006 0.00000 0.00984 0.00991 2.96592 D17 -0.00680 0.00003 0.00000 0.00916 0.00925 0.00244 D18 -0.00308 0.00005 0.00000 0.00603 0.00607 0.00300 D19 -2.96590 0.00002 0.00000 0.00535 0.00541 -2.96048 D20 -0.57857 -0.00008 0.00000 -0.00662 -0.00657 -0.58513 D21 2.95815 0.00009 0.00000 0.00502 0.00502 2.96317 D22 1.02992 0.00019 0.00000 0.00964 0.00966 1.03958 D23 2.74515 -0.00011 0.00000 -0.00741 -0.00735 2.73780 D24 -0.00132 0.00006 0.00000 0.00422 0.00424 0.00292 D25 -1.92955 0.00017 0.00000 0.00885 0.00888 -1.92067 D26 -0.89973 -0.00014 0.00000 -0.01640 -0.01645 -0.91617 D27 1.24841 -0.00012 0.00000 -0.02172 -0.02176 1.22665 D28 -3.04518 -0.00006 0.00000 -0.01858 -0.01862 -3.06380 D29 -3.07593 -0.00019 0.00000 -0.01933 -0.01932 -3.09525 D30 -0.92779 -0.00017 0.00000 -0.02465 -0.02464 -0.95243 D31 1.06180 -0.00011 0.00000 -0.02152 -0.02149 1.04031 D32 -0.00306 0.00002 0.00000 0.00977 0.00976 0.00669 D33 0.45420 0.00001 0.00000 0.00677 0.00671 0.46092 D34 -1.79225 0.00023 0.00000 0.01629 0.01625 -1.77600 D35 1.77430 -0.00019 0.00000 0.01287 0.01284 1.78715 D36 -0.46192 0.00008 0.00000 0.01237 0.01236 -0.44956 D37 -0.00466 0.00007 0.00000 0.00937 0.00932 0.00466 D38 -2.25111 0.00029 0.00000 0.01889 0.01886 -2.23225 D39 1.31544 -0.00013 0.00000 0.01547 0.01545 1.33089 D40 -1.80123 0.00024 0.00000 0.01343 0.01346 -1.78777 D41 -1.34396 0.00022 0.00000 0.01043 0.01041 -1.33355 D42 2.69277 0.00044 0.00000 0.01995 0.01995 2.71272 D43 -0.02386 0.00002 0.00000 0.01653 0.01655 -0.00732 D44 1.80859 -0.00024 0.00000 -0.01786 -0.01785 1.79074 D45 2.26586 -0.00025 0.00000 -0.02086 -0.02089 2.24496 D46 0.01940 -0.00003 0.00000 -0.01133 -0.01135 0.00805 D47 -2.69723 -0.00045 0.00000 -0.01475 -0.01476 -2.71199 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.042426 0.001800 NO RMS Displacement 0.010422 0.001200 NO Predicted change in Energy=-7.094657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.829753 2.522084 0.015312 2 1 0 -4.626716 2.095382 -0.962384 3 1 0 -4.501841 3.548615 0.112410 4 6 0 -5.816652 2.011937 0.834687 5 1 0 -6.270151 2.638496 1.601859 6 6 0 -6.098844 0.628621 0.843757 7 1 0 -6.761978 0.240289 1.616199 8 6 0 -5.391859 -0.237667 0.036582 9 1 0 -5.028640 0.060061 -0.942034 10 1 0 -5.483409 -1.309139 0.152084 11 6 0 -3.157811 1.460851 0.743685 12 1 0 -2.539745 1.892180 -0.034145 13 1 0 -3.190096 2.042448 1.657520 14 6 0 -3.430331 0.106618 0.762408 15 1 0 -3.687436 -0.392598 1.688581 16 1 0 -3.038684 -0.551866 -0.002148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085905 0.000000 3 H 1.081998 1.811811 0.000000 4 C 1.380432 2.156936 2.147508 0.000000 5 H 2.146026 3.093735 2.484692 1.089399 0.000000 6 C 2.425307 2.753306 3.407587 1.411835 2.154916 7 H 3.391595 3.827506 4.279558 2.154794 2.448162 8 C 2.816494 2.650753 3.890220 2.424487 3.390251 9 H 2.649080 2.074726 3.682306 2.754546 3.828978 10 H 3.888990 3.683304 4.956090 3.406838 4.278392 11 C 2.110008 2.339013 2.561969 2.716876 3.436564 12 H 2.375576 2.293112 2.571978 3.392245 4.141186 13 H 2.369678 2.988407 2.525189 2.752595 3.137692 14 C 2.889811 2.891613 3.663055 3.054503 3.896108 15 H 3.549660 3.754984 4.322121 3.323325 3.983148 16 H 3.557725 3.232928 4.355215 3.871755 4.815977 6 7 8 9 10 6 C 0.000000 7 H 1.089594 0.000000 8 C 1.379063 2.144961 0.000000 9 H 2.158159 3.095399 1.085476 0.000000 10 H 2.147578 2.485779 1.081562 1.810695 0.000000 11 C 3.058153 3.903982 2.894119 2.881642 3.664866 12 H 3.877432 4.824896 3.560309 3.221105 4.352963 13 H 3.334956 4.000978 3.560073 3.750704 4.331138 14 C 2.720306 3.441902 2.119657 2.337067 2.567488 15 H 2.751637 3.139840 2.378689 2.987284 2.535033 16 H 3.387283 4.136360 2.374375 2.284243 2.563968 11 12 13 14 15 11 C 0.000000 12 H 1.083083 0.000000 13 H 1.083694 1.818589 0.000000 14 C 1.381508 2.148458 2.146246 0.000000 15 H 2.146766 3.083049 2.485510 1.083105 0.000000 16 H 2.149765 2.494660 3.083487 1.082375 1.817914 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 0.350072 1.414395 0.509144 2 1 0 0.054226 1.038633 1.484063 3 1 0 0.213394 2.482251 0.400876 4 6 0 1.245906 0.729384 -0.286992 5 1 0 1.819675 1.258582 -1.046946 6 6 0 1.275832 -0.682132 -0.284366 7 1 0 1.874085 -1.188968 -1.040953 8 6 0 0.408976 -1.401482 0.511191 9 1 0 0.085339 -1.035857 1.480642 10 1 0 0.309394 -2.472908 0.402078 11 6 0 -1.469931 0.663942 -0.250161 12 1 0 -2.016260 1.205053 0.512592 13 1 0 -1.315576 1.223162 -1.165497 14 6 0 -1.444114 -0.717305 -0.257511 15 1 0 -1.262007 -1.261749 -1.175952 16 1 0 -1.962712 -1.289006 0.501271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046747 3.8615319 2.4559424 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 144.0463255820 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999109 0.001365 0.000865 0.042182 Ang= 4.84 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) = 0.112878200727 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0054 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 -0.000271130 0.000135123 -0.000117613 2 1 0.000508145 -0.000074393 0.000234960 3 1 0.000034558 -0.000025464 -0.000008032 4 6 -0.000022438 -0.000725457 -0.000149425 5 1 0.000036084 -0.000045683 0.000044549 6 6 -0.000095223 0.001134138 0.000341854 7 1 0.000076672 0.000030461 0.000060791 8 6 0.000777092 -0.000610116 -0.000196920 9 1 0.000092755 0.000022876 0.000012836 10 1 -0.000366023 -0.000136077 -0.000071885 11 6 0.000122726 0.000477258 0.000161063 12 1 -0.000411814 0.000095981 -0.000125063 13 1 0.000102230 -0.000036043 0.000000205 14 6 -0.000648399 -0.000218640 -0.000138801 15 1 0.000059353 -0.000043910 0.000115456 16 1 0.000005410 0.000019944 -0.000163976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134138 RMS 0.000309370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622198 RMS 0.000133746 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05205 0.00135 0.00641 0.00788 0.00999 Eigenvalues --- 0.01075 0.01376 0.01461 0.01552 0.01856 Eigenvalues --- 0.02085 0.02278 0.02545 0.02731 0.03118 Eigenvalues --- 0.03166 0.03751 0.04265 0.04631 0.05315 Eigenvalues --- 0.05771 0.06082 0.06486 0.07847 0.08863 Eigenvalues --- 0.10740 0.11000 0.12012 0.21852 0.22835 Eigenvalues --- 0.24993 0.26142 0.26397 0.27095 0.27270 Eigenvalues --- 0.27374 0.27676 0.27982 0.39461 0.62390 Eigenvalues --- 0.63835 0.70419 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.56140 -0.49719 -0.23148 -0.20665 0.19610 D3 A6 D42 D47 R8 1 0.17730 -0.17336 -0.15701 0.15434 -0.11847 RFO step: Lambda0=1.161260563D-06 Lambda=-2.87346252D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405989 RMS(Int)= 0.00001910 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05206 -0.00003 0.00000 -0.00037 -0.00036 2.05170 R2 2.04468 -0.00001 0.00000 -0.00010 -0.00010 2.04458 R3 2.60864 -0.00005 0.00000 -0.00080 -0.00079 2.60785 R4 3.98734 -0.00012 0.00000 0.00922 0.00921 3.99654 R5 4.42009 -0.00012 0.00000 -0.00428 -0.00428 4.41581 R6 4.33335 -0.00026 0.00000 -0.02418 -0.02418 4.30917 R7 2.05867 -0.00001 0.00000 0.00046 0.00046 2.05912 R8 2.66798 -0.00062 0.00000 -0.00163 -0.00162 2.66636 R9 2.05903 -0.00001 0.00000 0.00017 0.00017 2.05920 R10 2.60605 0.00060 0.00000 0.00082 0.00082 2.60687 R11 2.05125 0.00000 0.00000 0.00019 0.00019 2.05145 R12 2.04386 0.00016 0.00000 0.00062 0.00062 2.04447 R13 4.00557 -0.00025 0.00000 -0.00910 -0.00910 3.99647 R14 4.41642 -0.00002 0.00000 -0.00415 -0.00416 4.41226 R15 2.04673 -0.00003 0.00000 -0.00063 -0.00062 2.04611 R16 2.04788 -0.00002 0.00000 -0.00041 -0.00041 2.04747 R17 2.61067 0.00045 0.00000 0.00023 0.00022 2.61090 R18 2.04677 0.00010 0.00000 0.00043 0.00043 2.04720 R19 2.04539 0.00011 0.00000 0.00049 0.00049 2.04588 A1 1.97897 -0.00008 0.00000 -0.00070 -0.00070 1.97827 A2 2.12101 0.00010 0.00000 0.00318 0.00316 2.12417 A3 2.11065 0.00003 0.00000 0.00052 0.00051 2.11116 A4 1.77833 0.00000 0.00000 0.00355 0.00354 1.78188 A5 1.74744 -0.00013 0.00000 -0.00422 -0.00420 1.74324 A6 1.41064 0.00001 0.00000 0.00887 0.00887 1.41951 A7 2.09793 -0.00009 0.00000 -0.00123 -0.00123 2.09670 A8 2.10459 0.00023 0.00000 0.00250 0.00251 2.10709 A9 2.06666 -0.00014 0.00000 -0.00096 -0.00096 2.06570 A10 2.06622 -0.00007 0.00000 -0.00042 -0.00041 2.06581 A11 2.10511 0.00011 0.00000 0.00163 0.00162 2.10673 A12 2.09794 -0.00002 0.00000 -0.00108 -0.00107 2.09687 A13 2.12578 -0.00009 0.00000 -0.00042 -0.00044 2.12535 A14 2.11345 0.00002 0.00000 -0.00188 -0.00188 2.11157 A15 1.74361 -0.00025 0.00000 -0.00352 -0.00352 1.74010 A16 1.97831 0.00002 0.00000 -0.00033 -0.00035 1.97796 A17 1.77488 0.00029 0.00000 0.00890 0.00890 1.78378 A18 1.57477 -0.00005 0.00000 -0.00674 -0.00674 1.56803 A19 1.56836 0.00007 0.00000 0.00014 0.00015 1.56851 A20 1.91919 -0.00009 0.00000 -0.00151 -0.00153 1.91767 A21 2.03842 0.00006 0.00000 -0.00051 -0.00052 2.03790 A22 1.72332 -0.00003 0.00000 0.00168 0.00169 1.72501 A23 1.99201 -0.00005 0.00000 0.00130 0.00129 1.99330 A24 2.10910 0.00010 0.00000 0.00128 0.00127 2.11037 A25 2.10456 -0.00003 0.00000 0.00082 0.00081 2.10538 A26 1.91466 0.00011 0.00000 0.00345 0.00345 1.91811 A27 1.56908 0.00002 0.00000 0.00684 0.00686 1.57593 A28 1.56495 -0.00007 0.00000 -0.00308 -0.00309 1.56186 A29 1.71586 0.00012 0.00000 0.00078 0.00077 1.71663 A30 2.03993 0.00002 0.00000 0.00774 0.00775 2.04768 A31 1.28719 -0.00009 0.00000 -0.00194 -0.00193 1.28526 A32 2.10625 -0.00010 0.00000 -0.00192 -0.00195 2.10430 A33 2.11228 0.00003 0.00000 -0.00120 -0.00119 2.11109 A34 1.99271 0.00005 0.00000 0.00025 0.00024 1.99296 D1 1.38793 0.00000 0.00000 0.00230 0.00232 1.39025 D2 -2.15059 0.00014 0.00000 0.01016 0.01018 -2.14040 D3 -2.72888 -0.00011 0.00000 -0.00691 -0.00692 -2.73580 D4 0.59458 -0.00011 0.00000 -0.00883 -0.00883 0.58575 D5 -0.01374 0.00003 0.00000 0.00132 0.00132 -0.01242 D6 -2.97347 0.00003 0.00000 -0.00059 -0.00058 -2.97406 D7 1.91566 -0.00005 0.00000 0.00295 0.00295 1.91861 D8 -1.04407 -0.00005 0.00000 0.00104 0.00104 -1.04302 D9 -1.04970 0.00003 0.00000 -0.00763 -0.00762 -1.05732 D10 0.94230 -0.00002 0.00000 -0.00632 -0.00632 0.93599 D11 3.08403 -0.00004 0.00000 -0.00571 -0.00572 3.07831 D12 3.05475 0.00004 0.00000 -0.00788 -0.00786 3.04690 D13 -1.23643 -0.00001 0.00000 -0.00657 -0.00655 -1.24298 D14 0.90530 -0.00003 0.00000 -0.00597 -0.00595 0.89935 D15 -2.15527 -0.00003 0.00000 -0.00640 -0.00642 -2.16170 D16 2.96592 0.00002 0.00000 0.00203 0.00202 2.96794 D17 0.00244 -0.00004 0.00000 0.00128 0.00127 0.00371 D18 0.00300 0.00001 0.00000 0.00019 0.00018 0.00318 D19 -2.96048 -0.00004 0.00000 -0.00056 -0.00057 -2.96105 D20 -0.58513 0.00009 0.00000 0.00217 0.00216 -0.58297 D21 2.96317 0.00023 0.00000 0.01006 0.01006 2.97323 D22 1.03958 0.00004 0.00000 0.00232 0.00231 1.04189 D23 2.73780 0.00003 0.00000 0.00133 0.00133 2.73913 D24 0.00292 0.00018 0.00000 0.00923 0.00923 0.01215 D25 -1.92067 -0.00002 0.00000 0.00148 0.00148 -1.91919 D26 -0.91617 0.00015 0.00000 -0.00470 -0.00470 -0.92088 D27 1.22665 0.00007 0.00000 -0.00309 -0.00307 1.22358 D28 -3.06380 0.00012 0.00000 -0.00288 -0.00287 -3.06667 D29 -3.09525 0.00012 0.00000 -0.00452 -0.00452 -3.09977 D30 -0.95243 0.00004 0.00000 -0.00291 -0.00289 -0.95531 D31 1.04031 0.00009 0.00000 -0.00270 -0.00269 1.03762 D32 0.00669 0.00001 0.00000 0.00609 0.00610 0.01279 D33 0.46092 0.00003 0.00000 0.00579 0.00578 0.46670 D34 -1.77600 -0.00004 0.00000 -0.00397 -0.00396 -1.77996 D35 1.78715 0.00000 0.00000 0.00398 0.00398 1.79112 D36 -0.44956 -0.00002 0.00000 0.00431 0.00433 -0.44523 D37 0.00466 0.00000 0.00000 0.00401 0.00401 0.00868 D38 -2.23225 -0.00007 0.00000 -0.00575 -0.00573 -2.23798 D39 1.33089 -0.00003 0.00000 0.00220 0.00221 1.33310 D40 -1.78777 0.00008 0.00000 0.01507 0.01508 -1.77269 D41 -1.33355 0.00010 0.00000 0.01476 0.01476 -1.31879 D42 2.71272 0.00003 0.00000 0.00501 0.00501 2.71774 D43 -0.00732 0.00007 0.00000 0.01295 0.01296 0.00564 D44 1.79074 0.00002 0.00000 0.00565 0.00566 1.79640 D45 2.24496 0.00005 0.00000 0.00534 0.00534 2.25030 D46 0.00805 -0.00003 0.00000 -0.00441 -0.00441 0.00364 D47 -2.71199 0.00002 0.00000 0.00354 0.00353 -2.70846 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.011437 0.001800 NO RMS Displacement 0.004056 0.001200 NO Predicted change in Energy=-1.382932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.831600 2.525757 0.014952 2 1 0 -4.621198 2.099466 -0.961155 3 1 0 -4.506683 3.553072 0.113244 4 6 0 -5.815101 2.010688 0.834626 5 1 0 -6.269657 2.635624 1.602841 6 6 0 -6.095383 0.627858 0.843170 7 1 0 -6.757962 0.238751 1.615823 8 6 0 -5.389055 -0.239070 0.035368 9 1 0 -5.025442 0.059260 -0.943031 10 1 0 -5.488782 -1.310556 0.146959 11 6 0 -3.156754 1.459653 0.743669 12 1 0 -2.545798 1.889766 -0.039971 13 1 0 -3.185107 2.043562 1.655901 14 6 0 -3.434429 0.106388 0.765201 15 1 0 -3.687808 -0.389312 1.694551 16 1 0 -3.043187 -0.554593 0.002225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085715 0.000000 3 H 1.081947 1.811193 0.000000 4 C 1.380013 2.158267 2.147393 0.000000 5 H 2.145104 3.094990 2.483685 1.089642 0.000000 6 C 2.425925 2.755802 3.407878 1.410975 2.153739 7 H 3.391763 3.829992 4.279103 2.153838 2.446142 8 C 2.820539 2.655450 3.894224 2.425230 3.390618 9 H 2.653095 2.079948 3.686672 2.755304 3.829776 10 H 3.894433 3.689020 4.961908 3.407350 4.278048 11 C 2.114880 2.336747 2.569465 2.716381 3.436750 12 H 2.373266 2.280316 2.575875 3.386427 4.137906 13 H 2.374061 2.985710 2.530805 2.755439 3.141306 14 C 2.892802 2.891554 3.668025 3.049390 3.890654 15 H 3.553441 3.757394 4.325908 3.320369 3.978014 16 H 3.561901 3.234540 4.362002 3.867437 4.811400 6 7 8 9 10 6 C 0.000000 7 H 1.089682 0.000000 8 C 1.379495 2.144774 0.000000 9 H 2.158377 3.095412 1.085578 0.000000 10 H 2.147120 2.483693 1.081887 1.810844 0.000000 11 C 3.055704 3.901276 2.893185 2.880635 3.669942 12 H 3.869355 4.817659 3.552708 3.211683 4.351800 13 H 3.336833 4.003029 3.562853 3.752164 4.339808 14 C 2.712690 3.433212 2.114842 2.334866 2.571054 15 H 2.748800 3.134726 2.381113 2.991207 2.547006 16 H 3.379539 4.127063 2.367225 2.280277 2.563858 11 12 13 14 15 11 C 0.000000 12 H 1.082755 0.000000 13 H 1.083476 1.818887 0.000000 14 C 1.381627 2.149048 2.146660 0.000000 15 H 2.145895 3.083335 2.484568 1.083333 0.000000 16 H 2.149377 2.494808 3.083049 1.082636 1.818467 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 0.365548 1.414881 0.508632 2 1 0 0.060202 1.043901 1.482241 3 1 0 0.241111 2.484027 0.398854 4 6 0 1.250481 0.717600 -0.288319 5 1 0 1.828881 1.239678 -1.050032 6 6 0 1.266427 -0.693280 -0.284583 7 1 0 1.858929 -1.206265 -1.041679 8 6 0 0.394607 -1.405505 0.512708 9 1 0 0.074722 -1.035996 1.482046 10 1 0 0.293635 -2.477594 0.408255 11 6 0 -1.465292 0.675581 -0.249114 12 1 0 -1.999616 1.219258 0.519828 13 1 0 -1.310379 1.236055 -1.163330 14 6 0 -1.446109 -0.705880 -0.258556 15 1 0 -1.272455 -1.248167 -1.180174 16 1 0 -1.968996 -1.275279 0.499385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969212 3.8691182 2.4576375 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 144.0544702739 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000280 -0.000290 0.004374 Ang= 0.50 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) = 0.112865784781 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0054 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 -0.000123228 -0.000101932 -0.000008351 2 1 0.000186623 -0.000060590 0.000164269 3 1 0.000057215 -0.000055730 0.000049152 4 6 -0.000079076 0.000221535 -0.000172744 5 1 0.000032922 -0.000018743 0.000039931 6 6 -0.000329827 0.000202377 0.000142805 7 1 0.000052054 0.000012208 0.000060048 8 6 0.000261802 -0.000133022 -0.000126007 9 1 0.000058955 -0.000001088 0.000013637 10 1 0.000051905 -0.000011377 0.000069884 11 6 -0.000163220 0.000340836 -0.000004546 12 1 -0.000086076 0.000021367 -0.000029682 13 1 0.000054985 -0.000015348 -0.000034771 14 6 0.000097268 -0.000299016 -0.000045133 15 1 -0.000078150 -0.000097572 -0.000021110 16 1 0.000005847 -0.000003905 -0.000097382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340836 RMS 0.000125894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392506 RMS 0.000066939 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05155 0.00175 0.00635 0.00676 0.00966 Eigenvalues --- 0.01146 0.01365 0.01462 0.01534 0.01863 Eigenvalues --- 0.02082 0.02244 0.02573 0.02720 0.03080 Eigenvalues --- 0.03278 0.03807 0.04266 0.04652 0.05323 Eigenvalues --- 0.05780 0.06085 0.06496 0.07856 0.09041 Eigenvalues --- 0.10742 0.11001 0.12013 0.21857 0.22837 Eigenvalues --- 0.25002 0.26142 0.26398 0.27096 0.27270 Eigenvalues --- 0.27376 0.27676 0.27982 0.39531 0.62396 Eigenvalues --- 0.63836 0.70421 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.56349 -0.49467 -0.23194 -0.20605 0.19550 D3 A6 D47 D42 R8 1 0.17684 -0.17055 0.15577 -0.15574 -0.11651 RFO step: Lambda0=3.141757426D-08 Lambda=-7.73060617D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287825 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05170 -0.00002 0.00000 -0.00047 -0.00047 2.05124 R2 2.04458 -0.00003 0.00000 -0.00010 -0.00010 2.04448 R3 2.60785 -0.00008 0.00000 -0.00071 -0.00071 2.60714 R4 3.99654 0.00007 0.00000 0.00530 0.00530 4.00184 R5 4.41581 -0.00011 0.00000 -0.00758 -0.00758 4.40823 R6 4.30917 -0.00010 0.00000 -0.01437 -0.01437 4.29480 R7 2.05912 0.00000 0.00000 0.00010 0.00010 2.05922 R8 2.66636 0.00004 0.00000 0.00011 0.00011 2.66647 R9 2.05920 0.00001 0.00000 -0.00008 -0.00008 2.05912 R10 2.60687 0.00039 0.00000 0.00062 0.00063 2.60749 R11 2.05145 0.00003 0.00000 0.00013 0.00013 2.05158 R12 2.04447 0.00001 0.00000 0.00012 0.00012 2.04459 R13 3.99647 -0.00006 0.00000 -0.00633 -0.00633 3.99014 R14 4.41226 -0.00008 0.00000 -0.00425 -0.00425 4.40801 R15 2.04611 -0.00004 0.00000 -0.00002 -0.00002 2.04609 R16 2.04747 -0.00004 0.00000 -0.00041 -0.00041 2.04706 R17 2.61090 0.00026 0.00000 0.00017 0.00017 2.61106 R18 2.04720 0.00004 0.00000 0.00013 0.00013 2.04733 R19 2.04588 0.00007 0.00000 0.00047 0.00047 2.04635 A1 1.97827 0.00003 0.00000 0.00052 0.00052 1.97878 A2 2.12417 0.00003 0.00000 0.00120 0.00119 2.12536 A3 2.11116 -0.00005 0.00000 -0.00013 -0.00013 2.11103 A4 1.78188 -0.00005 0.00000 0.00116 0.00116 1.78304 A5 1.74324 0.00012 0.00000 0.00110 0.00109 1.74433 A6 1.41951 0.00007 0.00000 0.00639 0.00639 1.42591 A7 2.09670 0.00002 0.00000 0.00010 0.00010 2.09679 A8 2.10709 -0.00002 0.00000 -0.00010 -0.00011 2.10699 A9 2.06570 0.00000 0.00000 -0.00019 -0.00019 2.06551 A10 2.06581 0.00001 0.00000 -0.00011 -0.00011 2.06570 A11 2.10673 -0.00008 0.00000 -0.00028 -0.00028 2.10645 A12 2.09687 0.00006 0.00000 0.00004 0.00004 2.09690 A13 2.12535 0.00001 0.00000 -0.00035 -0.00035 2.12499 A14 2.11157 0.00002 0.00000 -0.00039 -0.00038 2.11119 A15 1.74010 0.00012 0.00000 0.00461 0.00461 1.74471 A16 1.97796 -0.00003 0.00000 0.00008 0.00007 1.97803 A17 1.78378 -0.00012 0.00000 -0.00394 -0.00394 1.77984 A18 1.56803 0.00000 0.00000 -0.00286 -0.00286 1.56516 A19 1.56851 0.00000 0.00000 -0.00153 -0.00153 1.56698 A20 1.91767 0.00002 0.00000 0.00182 0.00182 1.91948 A21 2.03790 0.00001 0.00000 -0.00106 -0.00106 2.03684 A22 1.72501 -0.00001 0.00000 0.00157 0.00157 1.72658 A23 1.99330 -0.00001 0.00000 0.00074 0.00073 1.99403 A24 2.11037 -0.00005 0.00000 -0.00066 -0.00066 2.10971 A25 2.10538 0.00005 0.00000 0.00093 0.00093 2.10630 A26 1.91811 -0.00009 0.00000 -0.00197 -0.00197 1.91613 A27 1.57593 -0.00001 0.00000 -0.00049 -0.00049 1.57544 A28 1.56186 0.00004 0.00000 0.00417 0.00417 1.56604 A29 1.71663 -0.00006 0.00000 -0.00102 -0.00101 1.71562 A30 2.04768 -0.00001 0.00000 -0.00026 -0.00026 2.04742 A31 1.28526 0.00000 0.00000 0.00264 0.00264 1.28790 A32 2.10430 0.00005 0.00000 0.00105 0.00105 2.10535 A33 2.11109 0.00000 0.00000 -0.00108 -0.00108 2.11001 A34 1.99296 -0.00002 0.00000 -0.00063 -0.00063 1.99233 D1 1.39025 -0.00009 0.00000 -0.00185 -0.00185 1.38840 D2 -2.14040 -0.00009 0.00000 0.00234 0.00234 -2.13806 D3 -2.73580 -0.00003 0.00000 -0.00296 -0.00296 -2.73876 D4 0.58575 0.00003 0.00000 -0.00167 -0.00167 0.58408 D5 -0.01242 -0.00001 0.00000 0.00171 0.00171 -0.01071 D6 -2.97406 0.00005 0.00000 0.00300 0.00300 -2.97105 D7 1.91861 -0.00001 0.00000 0.00387 0.00387 1.92248 D8 -1.04302 0.00006 0.00000 0.00516 0.00516 -1.03786 D9 -1.05732 0.00000 0.00000 -0.00125 -0.00125 -1.05857 D10 0.93599 -0.00001 0.00000 -0.00050 -0.00050 0.93549 D11 3.07831 0.00005 0.00000 0.00028 0.00028 3.07859 D12 3.04690 0.00003 0.00000 -0.00195 -0.00195 3.04494 D13 -1.24298 0.00002 0.00000 -0.00120 -0.00120 -1.24418 D14 0.89935 0.00008 0.00000 -0.00042 -0.00042 0.89892 D15 -2.16170 0.00001 0.00000 -0.00068 -0.00068 -2.16238 D16 2.96794 -0.00006 0.00000 -0.00383 -0.00383 2.96411 D17 0.00371 -0.00002 0.00000 -0.00158 -0.00158 0.00213 D18 0.00318 0.00000 0.00000 -0.00259 -0.00259 0.00059 D19 -2.96105 0.00004 0.00000 -0.00034 -0.00034 -2.96139 D20 -0.58297 -0.00004 0.00000 -0.00257 -0.00257 -0.58554 D21 2.97323 -0.00003 0.00000 -0.00068 -0.00067 2.97256 D22 1.04189 0.00002 0.00000 0.00110 0.00110 1.04299 D23 2.73913 0.00001 0.00000 -0.00026 -0.00026 2.73887 D24 0.01215 0.00001 0.00000 0.00164 0.00164 0.01378 D25 -1.91919 0.00007 0.00000 0.00341 0.00341 -1.91578 D26 -0.92088 0.00006 0.00000 0.00243 0.00243 -0.91845 D27 1.22358 0.00009 0.00000 0.00289 0.00289 1.22647 D28 -3.06667 0.00006 0.00000 0.00227 0.00227 -3.06441 D29 -3.09977 0.00003 0.00000 0.00250 0.00250 -3.09727 D30 -0.95531 0.00006 0.00000 0.00296 0.00296 -0.95235 D31 1.03762 0.00004 0.00000 0.00234 0.00234 1.03996 D32 0.01279 -0.00003 0.00000 -0.00168 -0.00168 0.01111 D33 0.46670 0.00000 0.00000 -0.00078 -0.00078 0.46592 D34 -1.77996 0.00003 0.00000 -0.00023 -0.00024 -1.78020 D35 1.79112 -0.00003 0.00000 0.00172 0.00171 1.79284 D36 -0.44523 -0.00002 0.00000 -0.00249 -0.00249 -0.44772 D37 0.00868 0.00000 0.00000 -0.00159 -0.00159 0.00709 D38 -2.23798 0.00003 0.00000 -0.00105 -0.00104 -2.23903 D39 1.33310 -0.00003 0.00000 0.00090 0.00090 1.33401 D40 -1.77269 -0.00002 0.00000 0.00103 0.00103 -1.77167 D41 -1.31879 0.00000 0.00000 0.00193 0.00193 -1.31686 D42 2.71774 0.00003 0.00000 0.00247 0.00247 2.72021 D43 0.00564 -0.00003 0.00000 0.00442 0.00442 0.01006 D44 1.79640 0.00000 0.00000 -0.00191 -0.00191 1.79449 D45 2.25030 0.00003 0.00000 -0.00101 -0.00101 2.24930 D46 0.00364 0.00006 0.00000 -0.00046 -0.00046 0.00318 D47 -2.70846 0.00000 0.00000 0.00149 0.00149 -2.70697 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.009919 0.001800 NO RMS Displacement 0.002878 0.001200 NO Predicted change in Energy=-3.849581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.833121 2.527615 0.015498 2 1 0 -4.617354 2.099820 -0.958504 3 1 0 -4.508168 3.554775 0.114721 4 6 0 -5.817972 2.012789 0.833071 5 1 0 -6.274907 2.638100 1.599642 6 6 0 -6.096153 0.629484 0.843323 7 1 0 -6.757472 0.240318 1.616962 8 6 0 -5.387009 -0.237481 0.037465 9 1 0 -5.024701 0.059811 -0.941811 10 1 0 -5.484830 -1.308996 0.151057 11 6 0 -3.157109 1.457213 0.743377 12 1 0 -2.548590 1.888284 -0.041619 13 1 0 -3.185638 2.040936 1.655463 14 6 0 -3.433871 0.103650 0.763603 15 1 0 -3.686645 -0.394216 1.692038 16 1 0 -3.040404 -0.555791 0.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085469 0.000000 3 H 1.081895 1.811250 0.000000 4 C 1.379639 2.158425 2.146936 0.000000 5 H 2.144869 3.095373 2.483274 1.089694 0.000000 6 C 2.425581 2.755959 3.407327 1.411036 2.153719 7 H 3.391098 3.830258 4.278051 2.153787 2.445921 8 C 2.820112 2.654675 3.893525 2.425374 3.390830 9 H 2.653903 2.080347 3.687524 2.755650 3.830087 10 H 3.893930 3.688315 4.960994 3.407402 4.278105 11 C 2.117685 2.332736 2.573001 2.719725 3.442143 12 H 2.372992 2.272711 2.577126 3.386657 4.140217 13 H 2.374983 2.980956 2.532721 2.757953 3.146951 14 C 2.897097 2.889806 3.672250 3.055090 3.897933 15 H 3.558411 3.756568 4.330976 3.327770 3.987802 16 H 3.566717 3.233873 4.366260 3.873803 4.818871 6 7 8 9 10 6 C 0.000000 7 H 1.089638 0.000000 8 C 1.379827 2.145058 0.000000 9 H 2.158527 3.095545 1.085648 0.000000 10 H 2.147243 2.483721 1.081950 1.810998 0.000000 11 C 3.055013 3.899564 2.888383 2.877584 3.663474 12 H 3.866899 4.814704 3.547078 3.206990 4.345254 13 H 3.335096 4.000213 3.557406 3.748711 4.332617 14 C 2.714885 3.434127 2.111492 2.332617 2.564609 15 H 2.752091 3.136598 2.377691 2.988929 2.538684 16 H 3.384306 4.130941 2.368390 2.281134 2.562290 11 12 13 14 15 11 C 0.000000 12 H 1.082745 0.000000 13 H 1.083258 1.819126 0.000000 14 C 1.381716 2.148726 2.147116 0.000000 15 H 2.146661 3.083917 2.486425 1.083400 0.000000 16 H 2.149020 2.493416 3.082914 1.082884 1.818361 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 0.411325 1.404457 0.506885 2 1 0 0.088180 1.044007 1.478428 3 1 0 0.320811 2.476739 0.395013 4 6 0 1.275643 0.678668 -0.286581 5 1 0 1.873186 1.181263 -1.046695 6 6 0 1.244809 -0.732026 -0.283170 7 1 0 1.820097 -1.264072 -1.040324 8 6 0 0.347604 -1.414930 0.512184 9 1 0 0.039914 -1.035778 1.481823 10 1 0 0.211004 -2.483025 0.406688 11 6 0 -1.443549 0.718758 -0.250641 12 1 0 -1.958386 1.280274 0.518761 13 1 0 -1.270199 1.272893 -1.165152 14 6 0 -1.469069 -0.662706 -0.257398 15 1 0 -1.313089 -1.213132 -1.177429 16 1 0 -2.012094 -1.212502 0.501210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004431 3.8654651 2.4554546 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 144.0473999364 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.000492 0.000327 0.015720 Ang= 1.80 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) = 0.112863125779 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0054 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 0.000025743 -0.000032702 -0.000085201 2 1 0.000019528 -0.000010077 -0.000008701 3 1 0.000062318 -0.000039631 0.000008008 4 6 -0.000024512 0.000002781 0.000014336 5 1 0.000010593 -0.000010312 0.000018038 6 6 -0.000048886 0.000087245 0.000106036 7 1 -0.000010449 0.000004075 -0.000003306 8 6 0.000157731 -0.000198181 -0.000092504 9 1 0.000002572 0.000013203 0.000000516 10 1 -0.000056187 -0.000024403 0.000013365 11 6 -0.000017772 0.000212549 0.000051436 12 1 0.000011789 0.000038461 0.000045183 13 1 0.000019355 -0.000008345 0.000003515 14 6 -0.000057558 -0.000049399 -0.000022551 15 1 0.000021435 -0.000007874 0.000030785 16 1 -0.000115699 0.000022611 -0.000078955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212549 RMS 0.000063697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142542 RMS 0.000035281 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05159 0.00296 0.00561 0.00678 0.00916 Eigenvalues --- 0.01169 0.01368 0.01457 0.01550 0.01864 Eigenvalues --- 0.02077 0.02329 0.02594 0.02716 0.03027 Eigenvalues --- 0.03360 0.03802 0.04269 0.04677 0.05324 Eigenvalues --- 0.05820 0.06088 0.06529 0.07851 0.09198 Eigenvalues --- 0.10747 0.11000 0.12014 0.21862 0.22840 Eigenvalues --- 0.25004 0.26143 0.26400 0.27098 0.27271 Eigenvalues --- 0.27377 0.27676 0.27980 0.39577 0.62362 Eigenvalues --- 0.63837 0.70506 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.57463 -0.48664 -0.23467 -0.20522 0.19136 D3 D47 A6 D42 R8 1 0.17089 0.15932 -0.15910 -0.15158 -0.11723 RFO step: Lambda0=1.116563771D-07 Lambda=-2.90242231D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187056 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05124 -0.00001 0.00000 0.00009 0.00009 2.05133 R2 2.04448 -0.00002 0.00000 0.00003 0.00003 2.04451 R3 2.60714 0.00007 0.00000 0.00003 0.00003 2.60717 R4 4.00184 -0.00008 0.00000 -0.00240 -0.00240 3.99945 R5 4.40823 -0.00001 0.00000 0.00147 0.00147 4.40970 R6 4.29480 0.00000 0.00000 0.00260 0.00260 4.29740 R7 2.05922 0.00000 0.00000 -0.00002 -0.00002 2.05920 R8 2.66647 0.00003 0.00000 0.00018 0.00019 2.66666 R9 2.05912 0.00000 0.00000 0.00004 0.00004 2.05915 R10 2.60749 0.00014 0.00000 -0.00019 -0.00019 2.60731 R11 2.05158 0.00000 0.00000 -0.00007 -0.00007 2.05151 R12 2.04459 0.00003 0.00000 -0.00001 -0.00001 2.04458 R13 3.99014 -0.00005 0.00000 0.00259 0.00259 3.99273 R14 4.40801 0.00000 0.00000 0.00006 0.00006 4.40807 R15 2.04609 -0.00001 0.00000 0.00003 0.00003 2.04612 R16 2.04706 0.00000 0.00000 0.00008 0.00008 2.04714 R17 2.61106 0.00014 0.00000 -0.00008 -0.00008 2.61098 R18 2.04733 0.00002 0.00000 -0.00002 -0.00002 2.04731 R19 2.04635 0.00000 0.00000 -0.00011 -0.00011 2.04625 A1 1.97878 -0.00002 0.00000 -0.00002 -0.00002 1.97876 A2 2.12536 0.00002 0.00000 -0.00017 -0.00017 2.12519 A3 2.11103 0.00001 0.00000 0.00010 0.00010 2.11114 A4 1.78304 -0.00005 0.00000 -0.00159 -0.00159 1.78145 A5 1.74433 -0.00002 0.00000 -0.00005 -0.00005 1.74427 A6 1.42591 -0.00003 0.00000 -0.00292 -0.00292 1.42299 A7 2.09679 -0.00001 0.00000 0.00003 0.00003 2.09682 A8 2.10699 0.00004 0.00000 0.00002 0.00002 2.10700 A9 2.06551 -0.00003 0.00000 -0.00008 -0.00008 2.06543 A10 2.06570 0.00000 0.00000 -0.00017 -0.00017 2.06553 A11 2.10645 0.00000 0.00000 0.00024 0.00024 2.10669 A12 2.09690 0.00001 0.00000 -0.00003 -0.00003 2.09688 A13 2.12499 -0.00004 0.00000 0.00010 0.00010 2.12510 A14 2.11119 0.00000 0.00000 -0.00008 -0.00008 2.11111 A15 1.74471 -0.00008 0.00000 -0.00087 -0.00087 1.74384 A16 1.97803 0.00004 0.00000 0.00027 0.00027 1.97830 A17 1.77984 0.00007 0.00000 0.00136 0.00136 1.78120 A18 1.56516 0.00001 0.00000 -0.00067 -0.00067 1.56450 A19 1.56698 0.00004 0.00000 0.00294 0.00294 1.56993 A20 1.91948 -0.00005 0.00000 -0.00139 -0.00139 1.91809 A21 2.03684 0.00003 0.00000 0.00312 0.00312 2.03996 A22 1.72658 -0.00004 0.00000 -0.00257 -0.00257 1.72401 A23 1.99403 -0.00002 0.00000 -0.00053 -0.00053 1.99350 A24 2.10971 0.00002 0.00000 0.00037 0.00038 2.11008 A25 2.10630 0.00000 0.00000 -0.00019 -0.00019 2.10612 A26 1.91613 0.00009 0.00000 0.00161 0.00160 1.91774 A27 1.57544 -0.00002 0.00000 -0.00100 -0.00100 1.57445 A28 1.56604 -0.00008 0.00000 -0.00169 -0.00169 1.56435 A29 1.71562 0.00006 0.00000 0.00276 0.00276 1.71837 A30 2.04742 -0.00001 0.00000 -0.00137 -0.00137 2.04605 A31 1.28790 -0.00006 0.00000 -0.00283 -0.00283 1.28508 A32 2.10535 -0.00002 0.00000 -0.00011 -0.00011 2.10523 A33 2.11001 0.00001 0.00000 0.00014 0.00014 2.11015 A34 1.99233 0.00001 0.00000 0.00037 0.00037 1.99270 D1 1.38840 -0.00003 0.00000 -0.00182 -0.00182 1.38659 D2 -2.13806 0.00000 0.00000 -0.00202 -0.00202 -2.14008 D3 -2.73876 -0.00001 0.00000 0.00023 0.00022 -2.73854 D4 0.58408 0.00000 0.00000 0.00047 0.00047 0.58455 D5 -0.01071 0.00002 0.00000 -0.00003 -0.00003 -0.01074 D6 -2.97105 0.00003 0.00000 0.00021 0.00021 -2.97084 D7 1.92248 -0.00004 0.00000 -0.00199 -0.00199 1.92049 D8 -1.03786 -0.00003 0.00000 -0.00175 -0.00175 -1.03961 D9 -1.05857 0.00002 0.00000 0.00278 0.00278 -1.05579 D10 0.93549 0.00000 0.00000 0.00223 0.00223 0.93772 D11 3.07859 0.00000 0.00000 0.00297 0.00297 3.08156 D12 3.04494 0.00003 0.00000 0.00326 0.00326 3.04821 D13 -1.24418 0.00000 0.00000 0.00272 0.00271 -1.24146 D14 0.89892 0.00001 0.00000 0.00346 0.00346 0.90238 D15 -2.16238 0.00000 0.00000 0.00323 0.00323 -2.15915 D16 2.96411 0.00000 0.00000 -0.00013 -0.00013 2.96398 D17 0.00213 -0.00001 0.00000 -0.00041 -0.00041 0.00172 D18 0.00059 0.00001 0.00000 0.00010 0.00010 0.00069 D19 -2.96139 0.00000 0.00000 -0.00019 -0.00019 -2.96158 D20 -0.58554 0.00001 0.00000 0.00056 0.00056 -0.58498 D21 2.97256 0.00001 0.00000 -0.00035 -0.00035 2.97221 D22 1.04299 -0.00002 0.00000 -0.00138 -0.00138 1.04161 D23 2.73887 0.00000 0.00000 0.00028 0.00028 2.73915 D24 0.01378 0.00001 0.00000 -0.00063 -0.00063 0.01316 D25 -1.91578 -0.00003 0.00000 -0.00166 -0.00166 -1.91745 D26 -0.91845 0.00001 0.00000 0.00328 0.00328 -0.91517 D27 1.22647 0.00000 0.00000 0.00311 0.00311 1.22958 D28 -3.06441 0.00001 0.00000 0.00348 0.00348 -3.06092 D29 -3.09727 0.00002 0.00000 0.00321 0.00321 -3.09406 D30 -0.95235 0.00000 0.00000 0.00304 0.00304 -0.94931 D31 1.03996 0.00002 0.00000 0.00341 0.00341 1.04337 D32 0.01111 -0.00001 0.00000 -0.00370 -0.00370 0.00741 D33 0.46592 -0.00001 0.00000 -0.00297 -0.00297 0.46295 D34 -1.78020 -0.00003 0.00000 -0.00348 -0.00348 -1.78368 D35 1.79284 -0.00004 0.00000 -0.00466 -0.00466 1.78817 D36 -0.44772 0.00000 0.00000 -0.00282 -0.00282 -0.45053 D37 0.00709 0.00000 0.00000 -0.00209 -0.00209 0.00500 D38 -2.23903 -0.00003 0.00000 -0.00260 -0.00260 -2.24163 D39 1.33401 -0.00004 0.00000 -0.00378 -0.00378 1.33023 D40 -1.77167 0.00001 0.00000 -0.00208 -0.00208 -1.77374 D41 -1.31686 0.00001 0.00000 -0.00135 -0.00135 -1.31821 D42 2.72021 -0.00001 0.00000 -0.00186 -0.00186 2.71835 D43 0.01006 -0.00002 0.00000 -0.00304 -0.00304 0.00701 D44 1.79449 0.00001 0.00000 -0.00102 -0.00102 1.79347 D45 2.24930 0.00001 0.00000 -0.00029 -0.00029 2.24900 D46 0.00318 -0.00001 0.00000 -0.00080 -0.00080 0.00238 D47 -2.70697 -0.00003 0.00000 -0.00199 -0.00199 -2.70896 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006380 0.001800 NO RMS Displacement 0.001871 0.001200 NO Predicted change in Energy=-1.395380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.832244 2.526380 0.014653 2 1 0 -4.617168 2.098112 -0.959345 3 1 0 -4.506490 3.553345 0.113413 4 6 0 -5.817364 2.012502 0.832523 5 1 0 -6.273768 2.638347 1.598959 6 6 0 -6.096364 0.629267 0.843472 7 1 0 -6.757811 0.241009 1.617485 8 6 0 -5.388314 -0.238635 0.037830 9 1 0 -5.025774 0.057872 -0.941556 10 1 0 -5.486707 -1.309994 0.152363 11 6 0 -3.157246 1.458613 0.745048 12 1 0 -2.548163 1.891660 -0.038442 13 1 0 -3.185897 2.040340 1.658451 14 6 0 -3.433607 0.104973 0.762568 15 1 0 -3.685398 -0.394876 1.690190 16 1 0 -3.041630 -0.552603 -0.003241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085516 0.000000 3 H 1.081909 1.811288 0.000000 4 C 1.379653 2.158377 2.147023 0.000000 5 H 2.144890 3.095335 2.483413 1.089684 0.000000 6 C 2.425691 2.756025 3.407479 1.411134 2.153749 7 H 3.391135 3.830305 4.278113 2.153786 2.445785 8 C 2.820471 2.655072 3.893897 2.425538 3.390895 9 H 2.654302 2.080830 3.687946 2.755821 3.830216 10 H 3.894233 3.688791 4.961291 3.407482 4.278025 11 C 2.116416 2.333514 2.570471 2.718579 3.440006 12 H 2.371226 2.274086 2.572799 3.385389 4.137482 13 H 2.376713 2.984080 2.533830 2.758179 3.145807 14 C 2.894610 2.887629 3.669298 3.053826 3.896671 15 H 3.557585 3.755425 4.329996 3.328114 3.988536 16 H 3.561847 3.228428 4.360990 3.870784 4.816215 6 7 8 9 10 6 C 0.000000 7 H 1.089658 0.000000 8 C 1.379727 2.144969 0.000000 9 H 2.158467 3.095510 1.085610 0.000000 10 H 2.147102 2.483526 1.081947 1.811125 0.000000 11 C 3.055473 3.899714 2.891102 2.880642 3.666449 12 H 3.867963 4.815380 3.551117 3.212001 4.349947 13 H 3.335587 3.999730 3.559604 3.751715 4.334370 14 C 2.715088 3.435072 2.112863 2.332649 2.567041 15 H 2.752918 3.138369 2.377946 2.987921 2.539108 16 H 3.383067 4.131172 2.367951 2.278144 2.564421 11 12 13 14 15 11 C 0.000000 12 H 1.082760 0.000000 13 H 1.083298 1.818862 0.000000 14 C 1.381674 2.148925 2.147001 0.000000 15 H 2.146545 3.083783 2.486118 1.083388 0.000000 16 H 2.149021 2.493827 3.083081 1.082828 1.818522 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 0.390485 1.408916 0.508145 2 1 0 0.073328 1.042941 1.479648 3 1 0 0.283971 2.479835 0.397184 4 6 0 1.265196 0.696596 -0.286162 5 1 0 1.854946 1.208519 -1.046123 6 6 0 1.255119 -0.714500 -0.283997 7 1 0 1.837959 -1.237203 -1.041910 8 6 0 0.368765 -1.411470 0.511148 9 1 0 0.055646 -1.037813 1.481141 10 1 0 0.247841 -2.481319 0.404327 11 6 0 -1.453161 0.699742 -0.251632 12 1 0 -1.975768 1.255657 0.516619 13 1 0 -1.288189 1.254649 -1.167272 14 6 0 -1.459631 -0.681908 -0.256247 15 1 0 -1.297550 -1.231437 -1.175746 16 1 0 -1.992820 -1.238083 0.504605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993744 3.8663192 2.4557068 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 144.0478449401 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000271 -0.000093 -0.007021 Ang= -0.81 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) = 0.112861249352 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0054 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 0.000058968 0.000004319 -0.000039778 2 1 0.000038347 -0.000016639 0.000014022 3 1 0.000011284 -0.000009954 -0.000009537 4 6 -0.000071014 -0.000041417 0.000024487 5 1 0.000011371 -0.000010274 0.000016560 6 6 -0.000066028 0.000145808 0.000097799 7 1 -0.000002081 0.000004829 0.000004067 8 6 0.000095512 -0.000106175 -0.000087635 9 1 0.000003665 0.000002624 -0.000002615 10 1 -0.000009557 -0.000010882 0.000011671 11 6 -0.000066143 0.000172142 -0.000018790 12 1 0.000023694 0.000007532 0.000024327 13 1 -0.000027558 -0.000000893 -0.000011403 14 6 0.000059398 -0.000131843 0.000025405 15 1 -0.000002186 -0.000017889 0.000009262 16 1 -0.000057673 0.000008713 -0.000057841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172142 RMS 0.000054784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163394 RMS 0.000024963 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05238 0.00094 0.00652 0.00720 0.00862 Eigenvalues --- 0.01163 0.01370 0.01525 0.01543 0.01859 Eigenvalues --- 0.02075 0.02347 0.02603 0.02731 0.03033 Eigenvalues --- 0.03421 0.03811 0.04272 0.04717 0.05325 Eigenvalues --- 0.05833 0.06097 0.06541 0.07857 0.09317 Eigenvalues --- 0.10748 0.11001 0.12015 0.21861 0.22843 Eigenvalues --- 0.25005 0.26143 0.26401 0.27099 0.27271 Eigenvalues --- 0.27378 0.27676 0.27979 0.39591 0.62357 Eigenvalues --- 0.63837 0.70472 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.57409 -0.49128 -0.23547 -0.20493 0.19195 D3 A6 D47 D42 R8 1 0.16886 -0.16194 0.15511 -0.15492 -0.11742 RFO step: Lambda0=5.474955330D-08 Lambda=-3.62336752D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00585941 RMS(Int)= 0.00002634 Iteration 2 RMS(Cart)= 0.00002573 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05133 0.00000 0.00000 0.00019 0.00020 2.05153 R2 2.04451 -0.00001 0.00000 0.00003 0.00003 2.04454 R3 2.60717 0.00007 0.00000 0.00029 0.00029 2.60745 R4 3.99945 -0.00003 0.00000 -0.00459 -0.00459 3.99485 R5 4.40970 -0.00002 0.00000 -0.00081 -0.00083 4.40887 R6 4.29740 -0.00001 0.00000 0.00491 0.00492 4.30232 R7 2.05920 0.00000 0.00000 -0.00005 -0.00005 2.05915 R8 2.66666 -0.00004 0.00000 -0.00016 -0.00016 2.66650 R9 2.05915 0.00000 0.00000 0.00005 0.00005 2.05920 R10 2.60731 0.00016 0.00000 0.00008 0.00009 2.60739 R11 2.05151 0.00001 0.00000 -0.00017 -0.00015 2.05135 R12 2.04458 0.00001 0.00000 -0.00005 -0.00005 2.04453 R13 3.99273 -0.00002 0.00000 0.00443 0.00443 3.99716 R14 4.40807 0.00000 0.00000 0.00097 0.00096 4.40903 R15 2.04612 0.00000 0.00000 0.00006 0.00007 2.04619 R16 2.04714 -0.00001 0.00000 0.00011 0.00011 2.04725 R17 2.61098 0.00014 0.00000 0.00014 0.00014 2.61112 R18 2.04731 0.00002 0.00000 -0.00014 -0.00014 2.04717 R19 2.04625 0.00001 0.00000 -0.00011 -0.00011 2.04614 A1 1.97876 0.00000 0.00000 -0.00044 -0.00044 1.97832 A2 2.12519 0.00001 0.00000 -0.00018 -0.00017 2.12502 A3 2.11114 0.00000 0.00000 0.00014 0.00014 2.11128 A4 1.78145 -0.00001 0.00000 0.00127 0.00128 1.78273 A5 1.74427 0.00000 0.00000 -0.00160 -0.00161 1.74267 A6 1.42299 -0.00001 0.00000 -0.00596 -0.00596 1.41702 A7 2.09682 0.00000 0.00000 0.00011 0.00012 2.09694 A8 2.10700 0.00001 0.00000 -0.00038 -0.00038 2.10662 A9 2.06543 -0.00001 0.00000 0.00016 0.00016 2.06559 A10 2.06553 0.00000 0.00000 -0.00010 -0.00010 2.06542 A11 2.10669 0.00000 0.00000 0.00036 0.00036 2.10705 A12 2.09688 0.00001 0.00000 -0.00012 -0.00013 2.09675 A13 2.12510 0.00000 0.00000 0.00025 0.00026 2.12536 A14 2.11111 0.00000 0.00000 -0.00005 -0.00005 2.11105 A15 1.74384 -0.00001 0.00000 0.00073 0.00072 1.74456 A16 1.97830 0.00000 0.00000 0.00037 0.00036 1.97867 A17 1.78120 0.00000 0.00000 -0.00073 -0.00071 1.78049 A18 1.56450 0.00001 0.00000 -0.00170 -0.00170 1.56280 A19 1.56993 -0.00001 0.00000 0.00346 0.00348 1.57341 A20 1.91809 0.00000 0.00000 0.00104 0.00101 1.91910 A21 2.03996 0.00000 0.00000 0.00491 0.00491 2.04487 A22 1.72401 0.00000 0.00000 -0.00405 -0.00407 1.71994 A23 1.99350 0.00000 0.00000 -0.00039 -0.00040 1.99311 A24 2.11008 0.00000 0.00000 0.00023 0.00023 2.11032 A25 2.10612 0.00001 0.00000 -0.00099 -0.00099 2.10513 A26 1.91774 -0.00001 0.00000 -0.00100 -0.00103 1.91671 A27 1.57445 0.00000 0.00000 -0.00295 -0.00293 1.57152 A28 1.56435 -0.00001 0.00000 0.00087 0.00087 1.56522 A29 1.71837 0.00000 0.00000 0.00385 0.00384 1.72221 A30 2.04605 0.00000 0.00000 -0.00429 -0.00429 2.04176 A31 1.28508 -0.00002 0.00000 -0.00339 -0.00337 1.28170 A32 2.10523 0.00000 0.00000 0.00069 0.00069 2.10592 A33 2.11015 0.00001 0.00000 0.00010 0.00010 2.11025 A34 1.99270 0.00000 0.00000 0.00049 0.00049 1.99319 D1 1.38659 -0.00001 0.00000 -0.00143 -0.00141 1.38518 D2 -2.14008 0.00000 0.00000 -0.00270 -0.00267 -2.14275 D3 -2.73854 -0.00001 0.00000 -0.00106 -0.00107 -2.73960 D4 0.58455 0.00000 0.00000 -0.00039 -0.00038 0.58416 D5 -0.01074 0.00000 0.00000 -0.00255 -0.00255 -0.01329 D6 -2.97084 0.00000 0.00000 -0.00188 -0.00187 -2.97271 D7 1.92049 -0.00001 0.00000 -0.00205 -0.00204 1.91845 D8 -1.03961 -0.00001 0.00000 -0.00138 -0.00136 -1.04097 D9 -1.05579 0.00001 0.00000 0.01158 0.01158 -1.04421 D10 0.93772 0.00001 0.00000 0.01117 0.01117 0.94889 D11 3.08156 0.00001 0.00000 0.01182 0.01183 3.09339 D12 3.04821 0.00001 0.00000 0.01158 0.01158 3.05979 D13 -1.24146 0.00001 0.00000 0.01117 0.01116 -1.23030 D14 0.90238 0.00002 0.00000 0.01182 0.01182 0.91420 D15 -2.15915 0.00000 0.00000 0.01185 0.01184 -2.14732 D16 2.96398 0.00000 0.00000 -0.00210 -0.00211 2.96187 D17 0.00172 0.00000 0.00000 -0.00290 -0.00291 -0.00119 D18 0.00069 0.00001 0.00000 -0.00144 -0.00144 -0.00075 D19 -2.96158 0.00000 0.00000 -0.00224 -0.00223 -2.96381 D20 -0.58498 0.00001 0.00000 0.00074 0.00074 -0.58424 D21 2.97221 0.00000 0.00000 -0.00100 -0.00101 2.97120 D22 1.04161 0.00001 0.00000 -0.00059 -0.00061 1.04099 D23 2.73915 0.00000 0.00000 -0.00008 -0.00007 2.73908 D24 0.01316 0.00000 0.00000 -0.00181 -0.00182 0.01134 D25 -1.91745 0.00000 0.00000 -0.00141 -0.00142 -1.91887 D26 -0.91517 0.00001 0.00000 0.01125 0.01125 -0.90392 D27 1.22958 0.00001 0.00000 0.01049 0.01049 1.24007 D28 -3.06092 0.00001 0.00000 0.01100 0.01100 -3.04992 D29 -3.09406 0.00001 0.00000 0.01129 0.01129 -3.08277 D30 -0.94931 0.00001 0.00000 0.01053 0.01053 -0.93878 D31 1.04337 0.00001 0.00000 0.01104 0.01104 1.05441 D32 0.00741 -0.00001 0.00000 -0.01349 -0.01349 -0.00608 D33 0.46295 0.00000 0.00000 -0.01131 -0.01134 0.45161 D34 -1.78368 0.00000 0.00000 -0.00941 -0.00942 -1.79310 D35 1.78817 -0.00002 0.00000 -0.01303 -0.01304 1.77513 D36 -0.45053 -0.00001 0.00000 -0.01125 -0.01123 -0.46176 D37 0.00500 0.00000 0.00000 -0.00908 -0.00908 -0.00407 D38 -2.24163 0.00000 0.00000 -0.00718 -0.00716 -2.24879 D39 1.33023 -0.00003 0.00000 -0.01079 -0.01078 1.31944 D40 -1.77374 -0.00001 0.00000 -0.01217 -0.01215 -1.78590 D41 -1.31821 -0.00001 0.00000 -0.01000 -0.01000 -1.32821 D42 2.71835 -0.00001 0.00000 -0.00810 -0.00808 2.71026 D43 0.00701 -0.00003 0.00000 -0.01171 -0.01171 -0.00469 D44 1.79347 -0.00001 0.00000 -0.00889 -0.00889 1.78458 D45 2.24900 0.00000 0.00000 -0.00672 -0.00673 2.24227 D46 0.00238 0.00000 0.00000 -0.00482 -0.00482 -0.00244 D47 -2.70896 -0.00003 0.00000 -0.00843 -0.00844 -2.71740 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.020657 0.001800 NO RMS Displacement 0.005860 0.001200 NO Predicted change in Energy=-1.791062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.830523 2.524694 0.011879 2 1 0 -4.615122 2.093013 -0.960659 3 1 0 -4.505214 3.552204 0.106513 4 6 0 -5.816520 2.013854 0.830848 5 1 0 -6.272502 2.641972 1.595633 6 6 0 -6.096074 0.630848 0.845373 7 1 0 -6.756542 0.244736 1.621329 8 6 0 -5.390483 -0.239477 0.040111 9 1 0 -5.029357 0.054394 -0.940500 10 1 0 -5.488680 -1.310455 0.158061 11 6 0 -3.160057 1.459665 0.749570 12 1 0 -2.547497 1.899393 -0.027511 13 1 0 -3.194577 2.035197 1.666759 14 6 0 -3.430980 0.104767 0.758406 15 1 0 -3.679716 -0.402853 1.682540 16 1 0 -3.040101 -0.545639 -0.013978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085623 0.000000 3 H 1.081923 1.811125 0.000000 4 C 1.379804 2.158500 2.147255 0.000000 5 H 2.145072 3.095625 2.483809 1.089655 0.000000 6 C 2.425487 2.755521 3.407502 1.411051 2.153749 7 H 3.390883 3.829944 4.278140 2.153666 2.445750 8 C 2.820461 2.653910 3.894221 2.425752 3.391217 9 H 2.654985 2.080376 3.688582 2.756227 3.830528 10 H 3.893958 3.687578 4.961382 3.407514 4.278162 11 C 2.113985 2.333072 2.569376 2.714872 3.435256 12 H 2.367437 2.276692 2.565619 3.381774 4.130579 13 H 2.377930 2.987409 2.540364 2.752052 3.137970 14 C 2.893453 2.882794 3.669301 3.056250 3.900334 15 H 3.561741 3.753776 4.336794 3.336433 4.000131 16 H 3.554325 3.215490 4.353549 3.869527 4.816650 6 7 8 9 10 6 C 0.000000 7 H 1.089682 0.000000 8 C 1.379773 2.144954 0.000000 9 H 2.158594 3.095539 1.085528 0.000000 10 H 2.147087 2.483394 1.081918 1.811249 0.000000 11 C 3.052263 3.894961 2.892268 2.885378 3.666869 12 H 3.868273 4.813795 3.558358 3.224470 4.357536 13 H 3.326493 3.986904 3.555577 3.753372 4.328102 14 C 2.717913 3.438544 2.115208 2.333159 2.568540 15 H 2.758291 3.144833 2.377180 2.985121 2.533797 16 H 3.385495 4.136527 2.370856 2.275000 2.571008 11 12 13 14 15 11 C 0.000000 12 H 1.082796 0.000000 13 H 1.083358 1.818710 0.000000 14 C 1.381747 2.149161 2.146521 0.000000 15 H 2.146963 3.083267 2.485900 1.083314 0.000000 16 H 2.149101 2.494198 3.083739 1.082770 1.818699 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 0.389482 1.407275 0.510720 2 1 0 0.071147 1.038346 1.480840 3 1 0 0.284199 2.478740 0.403785 4 6 0 1.265120 0.697022 -0.284676 5 1 0 1.855200 1.210765 -1.043110 6 6 0 1.254685 -0.713991 -0.285924 7 1 0 1.836608 -1.234913 -1.045800 8 6 0 0.369807 -1.413116 0.509053 9 1 0 0.057853 -1.041988 1.480299 10 1 0 0.248057 -2.482508 0.398935 11 6 0 -1.449598 0.701027 -0.256047 12 1 0 -1.973647 1.264592 0.505670 13 1 0 -1.279755 1.248411 -1.175389 14 6 0 -1.462811 -0.680651 -0.251939 15 1 0 -1.305852 -1.237340 -1.167925 16 1 0 -1.993919 -1.229504 0.515574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988622 3.8669710 2.4561442 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 144.0497876797 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 -0.000027 0.000279 Ang= -0.04 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) = 0.112861195165 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0054 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 0.000009960 -0.000053599 -0.000035118 2 1 0.000005046 0.000009512 0.000012523 3 1 0.000029416 -0.000019642 0.000041887 4 6 -0.000040431 -0.000025438 0.000000997 5 1 0.000001278 0.000001124 0.000003175 6 6 -0.000058944 -0.000011795 0.000008257 7 1 0.000005515 0.000000185 0.000002772 8 6 0.000100138 -0.000049329 0.000043369 9 1 0.000006458 0.000013954 0.000005692 10 1 -0.000021682 -0.000005186 -0.000018768 11 6 0.000161455 0.000116977 0.000013133 12 1 -0.000005869 -0.000007431 -0.000028340 13 1 0.000022355 0.000026754 0.000005438 14 6 -0.000193632 -0.000009215 -0.000053444 15 1 -0.000033263 0.000011244 -0.000008609 16 1 0.000012200 0.000001884 0.000007035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193632 RMS 0.000048512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084805 RMS 0.000024528 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00151 0.00654 0.00734 0.00926 Eigenvalues --- 0.01184 0.01363 0.01491 0.01591 0.01880 Eigenvalues --- 0.02070 0.02404 0.02618 0.02729 0.03031 Eigenvalues --- 0.03409 0.03854 0.04264 0.04679 0.05327 Eigenvalues --- 0.05837 0.06091 0.06547 0.07867 0.09315 Eigenvalues --- 0.10748 0.11001 0.12018 0.21860 0.22844 Eigenvalues --- 0.25005 0.26143 0.26401 0.27099 0.27271 Eigenvalues --- 0.27376 0.27676 0.27979 0.39507 0.62355 Eigenvalues --- 0.63828 0.70228 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.58023 -0.48820 -0.23608 -0.20836 0.18673 D3 A6 D42 D47 R8 1 0.16521 -0.16483 -0.15640 0.14669 -0.12012 RFO step: Lambda0=5.894238946D-08 Lambda=-2.22183187D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233487 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05153 -0.00001 0.00000 -0.00015 -0.00015 2.05138 R2 2.04454 -0.00001 0.00000 -0.00002 -0.00002 2.04452 R3 2.60745 0.00006 0.00000 -0.00013 -0.00014 2.60732 R4 3.99485 -0.00003 0.00000 0.00203 0.00203 3.99689 R5 4.40887 -0.00002 0.00000 -0.00072 -0.00073 4.40814 R6 4.30232 0.00002 0.00000 -0.00203 -0.00203 4.30030 R7 2.05915 0.00000 0.00000 0.00004 0.00004 2.05919 R8 2.66650 0.00001 0.00000 0.00011 0.00011 2.66661 R9 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R10 2.60739 0.00001 0.00000 -0.00002 -0.00002 2.60737 R11 2.05135 0.00001 0.00000 0.00005 0.00005 2.05140 R12 2.04453 0.00001 0.00000 0.00002 0.00002 2.04455 R13 3.99716 -0.00004 0.00000 -0.00134 -0.00134 3.99582 R14 4.40903 -0.00003 0.00000 -0.00152 -0.00152 4.40751 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R16 2.04725 0.00002 0.00000 -0.00007 -0.00007 2.04718 R17 2.61112 0.00008 0.00000 -0.00001 -0.00001 2.61111 R18 2.04717 0.00000 0.00000 0.00004 0.00004 2.04721 R19 2.04614 0.00000 0.00000 0.00008 0.00008 2.04622 A1 1.97832 -0.00001 0.00000 0.00034 0.00034 1.97865 A2 2.12502 0.00002 0.00000 0.00026 0.00026 2.12528 A3 2.11128 0.00000 0.00000 -0.00011 -0.00011 2.11118 A4 1.78273 -0.00004 0.00000 -0.00160 -0.00160 1.78113 A5 1.74267 0.00003 0.00000 0.00153 0.00153 1.74420 A6 1.41702 0.00001 0.00000 0.00310 0.00310 1.42013 A7 2.09694 -0.00001 0.00000 -0.00010 -0.00009 2.09684 A8 2.10662 0.00002 0.00000 0.00026 0.00026 2.10688 A9 2.06559 -0.00001 0.00000 -0.00015 -0.00015 2.06544 A10 2.06542 0.00001 0.00000 0.00001 0.00001 2.06544 A11 2.10705 -0.00003 0.00000 -0.00018 -0.00018 2.10687 A12 2.09675 0.00001 0.00000 0.00009 0.00008 2.09684 A13 2.12536 -0.00003 0.00000 -0.00023 -0.00023 2.12513 A14 2.11105 -0.00001 0.00000 -0.00004 -0.00004 2.11101 A15 1.74456 0.00000 0.00000 -0.00022 -0.00022 1.74434 A16 1.97867 0.00003 0.00000 -0.00001 -0.00001 1.97866 A17 1.78049 0.00003 0.00000 0.00113 0.00114 1.78163 A18 1.56280 0.00003 0.00000 0.00130 0.00130 1.56410 A19 1.57341 0.00003 0.00000 -0.00134 -0.00134 1.57207 A20 1.91910 -0.00008 0.00000 -0.00182 -0.00182 1.91728 A21 2.04487 0.00002 0.00000 -0.00184 -0.00184 2.04303 A22 1.71994 -0.00006 0.00000 0.00037 0.00037 1.72031 A23 1.99311 -0.00001 0.00000 0.00014 0.00014 1.99325 A24 2.11032 0.00001 0.00000 -0.00011 -0.00010 2.11021 A25 2.10513 0.00001 0.00000 0.00076 0.00076 2.10588 A26 1.91671 0.00008 0.00000 0.00183 0.00183 1.91853 A27 1.57152 -0.00004 0.00000 0.00007 0.00008 1.57159 A28 1.56522 -0.00003 0.00000 -0.00081 -0.00081 1.56441 A29 1.72221 0.00004 0.00000 -0.00017 -0.00017 1.72204 A30 2.04176 -0.00003 0.00000 0.00071 0.00071 2.04248 A31 1.28170 -0.00001 0.00000 0.00065 0.00065 1.28235 A32 2.10592 0.00000 0.00000 -0.00021 -0.00021 2.10571 A33 2.11025 -0.00002 0.00000 -0.00032 -0.00032 2.10994 A34 1.99319 0.00001 0.00000 0.00005 0.00005 1.99324 D1 1.38518 -0.00003 0.00000 -0.00080 -0.00080 1.38438 D2 -2.14275 -0.00003 0.00000 0.00051 0.00051 -2.14224 D3 -2.73960 0.00000 0.00000 -0.00011 -0.00011 -2.73972 D4 0.58416 0.00001 0.00000 -0.00020 -0.00019 0.58397 D5 -0.01329 0.00001 0.00000 0.00140 0.00140 -0.01189 D6 -2.97271 0.00001 0.00000 0.00131 0.00132 -2.97139 D7 1.91845 -0.00002 0.00000 0.00045 0.00045 1.91890 D8 -1.04097 -0.00002 0.00000 0.00037 0.00037 -1.04060 D9 -1.04421 -0.00001 0.00000 -0.00482 -0.00482 -1.04903 D10 0.94889 -0.00003 0.00000 -0.00467 -0.00467 0.94422 D11 3.09339 -0.00002 0.00000 -0.00485 -0.00485 3.08854 D12 3.05979 -0.00001 0.00000 -0.00471 -0.00471 3.05508 D13 -1.23030 -0.00002 0.00000 -0.00456 -0.00456 -1.23486 D14 0.91420 -0.00002 0.00000 -0.00475 -0.00474 0.90946 D15 -2.14732 -0.00004 0.00000 -0.00516 -0.00516 -2.15248 D16 2.96187 -0.00001 0.00000 0.00052 0.00052 2.96239 D17 -0.00119 -0.00001 0.00000 0.00104 0.00104 -0.00014 D18 -0.00075 -0.00001 0.00000 0.00044 0.00044 -0.00032 D19 -2.96381 0.00000 0.00000 0.00096 0.00096 -2.96285 D20 -0.58424 -0.00002 0.00000 -0.00026 -0.00026 -0.58451 D21 2.97120 0.00001 0.00000 0.00056 0.00055 2.97176 D22 1.04099 -0.00002 0.00000 -0.00067 -0.00068 1.04031 D23 2.73908 -0.00001 0.00000 0.00028 0.00028 2.73936 D24 0.01134 0.00002 0.00000 0.00109 0.00109 0.01243 D25 -1.91887 -0.00002 0.00000 -0.00014 -0.00014 -1.91901 D26 -0.90392 -0.00002 0.00000 -0.00388 -0.00388 -0.90780 D27 1.24007 -0.00001 0.00000 -0.00365 -0.00365 1.23642 D28 -3.04992 0.00000 0.00000 -0.00360 -0.00360 -3.05353 D29 -3.08277 -0.00002 0.00000 -0.00416 -0.00416 -3.08694 D30 -0.93878 -0.00002 0.00000 -0.00394 -0.00394 -0.94272 D31 1.05441 -0.00001 0.00000 -0.00389 -0.00389 1.05052 D32 -0.00608 0.00001 0.00000 0.00512 0.00512 -0.00096 D33 0.45161 0.00001 0.00000 0.00454 0.00453 0.45614 D34 -1.79310 0.00000 0.00000 0.00388 0.00387 -1.78923 D35 1.77513 0.00002 0.00000 0.00519 0.00519 1.78032 D36 -0.46176 0.00001 0.00000 0.00418 0.00418 -0.45758 D37 -0.00407 0.00001 0.00000 0.00360 0.00360 -0.00047 D38 -2.24879 0.00000 0.00000 0.00294 0.00294 -2.24584 D39 1.31944 0.00001 0.00000 0.00425 0.00426 1.32370 D40 -1.78590 0.00002 0.00000 0.00477 0.00477 -1.78113 D41 -1.32821 0.00002 0.00000 0.00419 0.00419 -1.32403 D42 2.71026 0.00001 0.00000 0.00353 0.00353 2.71379 D43 -0.00469 0.00003 0.00000 0.00484 0.00484 0.00015 D44 1.78458 -0.00001 0.00000 0.00255 0.00256 1.78714 D45 2.24227 -0.00001 0.00000 0.00197 0.00197 2.24424 D46 -0.00244 -0.00001 0.00000 0.00131 0.00131 -0.00113 D47 -2.71740 0.00000 0.00000 0.00263 0.00263 -2.71477 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008107 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-1.081404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.831137 2.524906 0.013191 2 1 0 -4.615121 2.094418 -0.959652 3 1 0 -4.505280 3.552042 0.109882 4 6 0 -5.817167 2.013029 0.831351 5 1 0 -6.273446 2.640356 1.596637 6 6 0 -6.096721 0.629950 0.844591 7 1 0 -6.757718 0.243208 1.619765 8 6 0 -5.390006 -0.239612 0.039507 9 1 0 -5.028008 0.055262 -0.940512 10 1 0 -5.488600 -1.310707 0.156166 11 6 0 -3.158016 1.459810 0.747847 12 1 0 -2.546692 1.896771 -0.031764 13 1 0 -3.190287 2.037916 1.663452 14 6 0 -3.432098 0.105578 0.759611 15 1 0 -3.682487 -0.399174 1.684895 16 1 0 -3.041161 -0.547440 -0.010595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085544 0.000000 3 H 1.081915 1.811253 0.000000 4 C 1.379732 2.158525 2.147121 0.000000 5 H 2.144967 3.095593 2.483550 1.089675 0.000000 6 C 2.425652 2.755920 3.407507 1.411110 2.153727 7 H 3.391009 3.830286 4.278038 2.153717 2.445685 8 C 2.820565 2.654517 3.894141 2.425670 3.391067 9 H 2.654704 2.080625 3.688366 2.755925 3.830268 10 H 3.894179 3.688210 4.961391 3.407499 4.278065 11 C 2.115061 2.332688 2.568960 2.717372 3.438028 12 H 2.369655 2.275619 2.568278 3.384449 4.134405 13 H 2.377584 2.985635 2.536801 2.755632 3.142175 14 C 2.892681 2.882862 3.667695 3.054844 3.898586 15 H 3.558684 3.752523 4.332408 3.332284 3.994947 16 H 3.555825 3.218302 4.354757 3.869248 4.815901 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379763 2.144987 0.000000 9 H 2.158473 3.095519 1.085555 0.000000 10 H 2.147065 2.483432 1.081931 1.811276 0.000000 11 C 3.055162 3.898489 2.893365 2.884472 3.668443 12 H 3.869824 4.816073 3.557197 3.220855 4.356382 13 H 3.331705 3.993676 3.558524 3.753500 4.332140 14 C 2.717057 3.437812 2.114499 2.332354 2.568893 15 H 2.755672 3.142283 2.376633 2.984912 2.535735 16 H 3.384381 4.134730 2.369460 2.274985 2.569114 11 12 13 14 15 11 C 0.000000 12 H 1.082795 0.000000 13 H 1.083320 1.818761 0.000000 14 C 1.381740 2.149091 2.146936 0.000000 15 H 2.146846 3.083555 2.486389 1.083337 0.000000 16 H 2.148939 2.493815 3.083624 1.082812 1.818782 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 0.378094 1.410548 0.509842 2 1 0 0.062355 1.039977 1.480096 3 1 0 0.263189 2.480834 0.401100 4 6 0 1.259664 0.706927 -0.284772 5 1 0 1.845648 1.225009 -1.043459 6 6 0 1.261137 -0.704183 -0.285101 7 1 0 1.847960 -1.220675 -1.044216 8 6 0 0.381127 -1.410015 0.509334 9 1 0 0.065229 -1.040645 1.480006 10 1 0 0.268796 -2.480553 0.400216 11 6 0 -1.457483 0.689439 -0.254450 12 1 0 -1.985800 1.245414 0.509891 13 1 0 -1.293850 1.241463 -1.172097 14 6 0 -1.455711 -0.692299 -0.253566 15 1 0 -1.291679 -1.244924 -1.170800 16 1 0 -1.982814 -1.248399 0.511546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994169 3.8657352 2.4553402 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 144.0454413805 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000067 0.000068 -0.004163 Ang= -0.48 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) = 0.112860270204 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0054 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 0.000012912 0.000017724 -0.000006699 2 1 -0.000007167 0.000002899 -0.000007519 3 1 -0.000008226 0.000004393 -0.000004166 4 6 0.000008324 0.000014465 0.000003949 5 1 0.000003089 -0.000002007 0.000002872 6 6 0.000014310 -0.000010402 0.000007769 7 1 -0.000002745 0.000000859 -0.000000224 8 6 -0.000037869 0.000012251 -0.000029362 9 1 0.000000718 -0.000001760 -0.000008313 10 1 0.000016760 0.000000884 0.000000452 11 6 -0.000055190 -0.000010791 -0.000011721 12 1 -0.000011216 0.000000748 -0.000000246 13 1 0.000004908 -0.000005575 0.000001749 14 6 0.000078629 -0.000017168 0.000050241 15 1 -0.000001982 -0.000000696 0.000004077 16 1 -0.000015255 -0.000005824 -0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078629 RMS 0.000018834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028537 RMS 0.000007840 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05308 0.00043 0.00658 0.00729 0.00944 Eigenvalues --- 0.01254 0.01368 0.01497 0.01603 0.01892 Eigenvalues --- 0.02071 0.02435 0.02641 0.02752 0.03076 Eigenvalues --- 0.03527 0.03878 0.04264 0.04682 0.05330 Eigenvalues --- 0.05843 0.06093 0.06558 0.07905 0.09332 Eigenvalues --- 0.10750 0.11003 0.12026 0.21861 0.22845 Eigenvalues --- 0.25005 0.26143 0.26402 0.27101 0.27271 Eigenvalues --- 0.27376 0.27676 0.27979 0.39543 0.62358 Eigenvalues --- 0.63829 0.70240 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.57568 -0.49110 -0.23546 -0.20773 0.18894 A6 D3 D42 D47 R8 1 -0.16755 0.16720 -0.15819 0.14614 -0.12026 RFO step: Lambda0=3.565853786D-09 Lambda=-6.26047565D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324850 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00000 0.00000 -0.00005 -0.00005 2.05134 R2 2.04452 0.00000 0.00000 -0.00003 -0.00003 2.04449 R3 2.60732 -0.00001 0.00000 -0.00008 -0.00007 2.60724 R4 3.99689 0.00000 0.00000 0.00205 0.00205 3.99894 R5 4.40814 0.00001 0.00000 0.00126 0.00125 4.40939 R6 4.30030 -0.00001 0.00000 -0.00569 -0.00569 4.29461 R7 2.05919 0.00000 0.00000 0.00002 0.00002 2.05921 R8 2.66661 0.00001 0.00000 -0.00003 -0.00003 2.66658 R9 2.05918 0.00000 0.00000 -0.00003 -0.00003 2.05915 R10 2.60737 0.00000 0.00000 0.00017 0.00017 2.60754 R11 2.05140 0.00000 0.00000 0.00014 0.00015 2.05155 R12 2.04455 0.00000 0.00000 0.00005 0.00005 2.04460 R13 3.99582 0.00001 0.00000 -0.00316 -0.00316 3.99266 R14 4.40751 0.00001 0.00000 0.00195 0.00194 4.40946 R15 2.04619 0.00000 0.00000 -0.00010 -0.00010 2.04609 R16 2.04718 0.00000 0.00000 -0.00011 -0.00011 2.04707 R17 2.61111 0.00000 0.00000 0.00006 0.00006 2.61117 R18 2.04721 0.00000 0.00000 0.00012 0.00012 2.04733 R19 2.04622 0.00000 0.00000 0.00007 0.00007 2.04629 A1 1.97865 0.00000 0.00000 0.00008 0.00008 1.97873 A2 2.12528 0.00000 0.00000 0.00018 0.00018 2.12547 A3 2.11118 0.00000 0.00000 -0.00005 -0.00005 2.11113 A4 1.78113 0.00001 0.00000 0.00088 0.00088 1.78201 A5 1.74420 -0.00002 0.00000 -0.00105 -0.00105 1.74315 A6 1.42013 -0.00001 0.00000 0.00239 0.00239 1.42252 A7 2.09684 0.00000 0.00000 -0.00002 -0.00002 2.09682 A8 2.10688 0.00000 0.00000 0.00012 0.00012 2.10700 A9 2.06544 0.00000 0.00000 -0.00008 -0.00008 2.06537 A10 2.06544 0.00000 0.00000 0.00011 0.00011 2.06554 A11 2.10687 0.00001 0.00000 -0.00016 -0.00017 2.10670 A12 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.12513 0.00001 0.00000 -0.00002 -0.00001 2.12512 A14 2.11101 0.00001 0.00000 0.00008 0.00008 2.11109 A15 1.74434 -0.00001 0.00000 -0.00053 -0.00053 1.74380 A16 1.97866 -0.00001 0.00000 -0.00032 -0.00033 1.97833 A17 1.78163 -0.00001 0.00000 -0.00121 -0.00120 1.78042 A18 1.56410 -0.00001 0.00000 -0.00121 -0.00121 1.56289 A19 1.57207 -0.00001 0.00000 -0.00152 -0.00152 1.57055 A20 1.91728 0.00003 0.00000 0.00213 0.00212 1.91941 A21 2.04303 -0.00001 0.00000 -0.00231 -0.00231 2.04072 A22 1.72031 0.00002 0.00000 0.00436 0.00435 1.72466 A23 1.99325 0.00000 0.00000 0.00046 0.00046 1.99371 A24 2.11021 0.00000 0.00000 -0.00029 -0.00029 2.10993 A25 2.10588 0.00000 0.00000 0.00003 0.00003 2.10591 A26 1.91853 -0.00002 0.00000 -0.00207 -0.00208 1.91645 A27 1.57159 0.00001 0.00000 0.00390 0.00390 1.57550 A28 1.56441 0.00000 0.00000 -0.00112 -0.00112 1.56329 A29 1.72204 -0.00002 0.00000 -0.00436 -0.00437 1.71767 A30 2.04248 0.00001 0.00000 0.00434 0.00434 2.04682 A31 1.28235 0.00000 0.00000 0.00125 0.00125 1.28361 A32 2.10571 0.00000 0.00000 -0.00023 -0.00023 2.10548 A33 2.10994 0.00001 0.00000 0.00040 0.00040 2.11034 A34 1.99324 0.00000 0.00000 -0.00040 -0.00040 1.99283 D1 1.38438 0.00001 0.00000 0.00235 0.00236 1.38673 D2 -2.14224 0.00001 0.00000 0.00292 0.00292 -2.13931 D3 -2.73972 0.00000 0.00000 0.00003 0.00003 -2.73969 D4 0.58397 0.00000 0.00000 -0.00008 -0.00007 0.58389 D5 -0.01189 0.00000 0.00000 0.00067 0.00067 -0.01122 D6 -2.97139 0.00000 0.00000 0.00057 0.00057 -2.97082 D7 1.91890 0.00000 0.00000 0.00100 0.00100 1.91990 D8 -1.04060 0.00000 0.00000 0.00089 0.00090 -1.03970 D9 -1.04903 0.00000 0.00000 -0.00612 -0.00612 -1.05515 D10 0.94422 0.00000 0.00000 -0.00564 -0.00564 0.93858 D11 3.08854 0.00000 0.00000 -0.00577 -0.00577 3.08277 D12 3.05508 0.00000 0.00000 -0.00598 -0.00598 3.04909 D13 -1.23486 0.00001 0.00000 -0.00551 -0.00551 -1.24037 D14 0.90946 0.00000 0.00000 -0.00563 -0.00563 0.90382 D15 -2.15248 0.00001 0.00000 -0.00537 -0.00538 -2.15786 D16 2.96239 0.00001 0.00000 0.00147 0.00147 2.96385 D17 -0.00014 0.00000 0.00000 0.00169 0.00169 0.00155 D18 -0.00032 0.00001 0.00000 0.00136 0.00136 0.00104 D19 -2.96285 0.00000 0.00000 0.00159 0.00159 -2.96126 D20 -0.58451 0.00001 0.00000 -0.00058 -0.00058 -0.58509 D21 2.97176 -0.00001 0.00000 0.00026 0.00025 2.97201 D22 1.04031 0.00001 0.00000 0.00209 0.00209 1.04241 D23 2.73936 0.00001 0.00000 -0.00036 -0.00036 2.73900 D24 0.01243 -0.00001 0.00000 0.00048 0.00048 0.01291 D25 -1.91901 0.00001 0.00000 0.00232 0.00231 -1.91669 D26 -0.90780 0.00000 0.00000 -0.00660 -0.00659 -0.91439 D27 1.23642 0.00000 0.00000 -0.00565 -0.00565 1.23077 D28 -3.05353 -0.00001 0.00000 -0.00608 -0.00608 -3.05961 D29 -3.08694 0.00000 0.00000 -0.00604 -0.00604 -3.09297 D30 -0.94272 0.00000 0.00000 -0.00510 -0.00510 -0.94781 D31 1.05052 0.00000 0.00000 -0.00552 -0.00552 1.04500 D32 -0.00096 0.00000 0.00000 0.00700 0.00700 0.00604 D33 0.45614 0.00000 0.00000 0.00542 0.00542 0.46156 D34 -1.78923 0.00000 0.00000 0.00360 0.00360 -1.78562 D35 1.78032 -0.00001 0.00000 0.00435 0.00435 1.78467 D36 -0.45758 0.00000 0.00000 0.00580 0.00580 -0.45178 D37 -0.00047 0.00000 0.00000 0.00422 0.00422 0.00375 D38 -2.24584 0.00000 0.00000 0.00240 0.00240 -2.24344 D39 1.32370 -0.00001 0.00000 0.00315 0.00315 1.32685 D40 -1.78113 0.00000 0.00000 0.00721 0.00721 -1.77391 D41 -1.32403 0.00000 0.00000 0.00563 0.00564 -1.31839 D42 2.71379 0.00000 0.00000 0.00381 0.00382 2.71761 D43 0.00015 -0.00001 0.00000 0.00456 0.00456 0.00471 D44 1.78714 0.00001 0.00000 0.00655 0.00655 1.79369 D45 2.24424 0.00001 0.00000 0.00498 0.00498 2.24922 D46 -0.00113 0.00001 0.00000 0.00316 0.00316 0.00203 D47 -2.71477 0.00000 0.00000 0.00391 0.00390 -2.71087 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011828 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-3.112071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.832176 2.526635 0.013913 2 1 0 -4.616682 2.097939 -0.959810 3 1 0 -4.506506 3.553650 0.112316 4 6 0 -5.817064 2.012872 0.832201 5 1 0 -6.273015 2.638753 1.598882 6 6 0 -6.095897 0.629648 0.843612 7 1 0 -6.757005 0.241501 1.617965 8 6 0 -5.388029 -0.238463 0.037823 9 1 0 -5.025996 0.057787 -0.941853 10 1 0 -5.486135 -1.309809 0.152806 11 6 0 -3.158458 1.458422 0.745805 12 1 0 -2.549823 1.892286 -0.037558 13 1 0 -3.187501 2.039503 1.659567 14 6 0 -3.433318 0.104370 0.762812 15 1 0 -3.683942 -0.396471 1.690226 16 1 0 -3.042399 -0.552310 -0.004336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085520 0.000000 3 H 1.081898 1.811266 0.000000 4 C 1.379693 2.158577 2.147043 0.000000 5 H 2.144927 3.095613 2.483439 1.089687 0.000000 6 C 2.425686 2.756136 3.407454 1.411094 2.153673 7 H 3.391133 3.830439 4.278090 2.153757 2.445695 8 C 2.820516 2.655000 3.893938 2.425617 3.390940 9 H 2.654481 2.080885 3.688116 2.755978 3.830375 10 H 3.894260 3.688714 4.961305 3.407536 4.278020 11 C 2.116146 2.333350 2.570704 2.717179 3.438224 12 H 2.369426 2.272608 2.571225 3.383176 4.134888 13 H 2.377063 2.984478 2.535034 2.756781 3.143752 14 C 2.895690 2.888268 3.670478 3.054413 3.896920 15 H 3.559918 3.756964 4.332420 3.330367 3.990517 16 H 3.561395 3.227246 4.360747 3.870234 4.815606 6 7 8 9 10 6 C 0.000000 7 H 1.089653 0.000000 8 C 1.379851 2.145066 0.000000 9 H 2.158610 3.095611 1.085632 0.000000 10 H 2.147211 2.483619 1.081955 1.811167 0.000000 11 C 3.053683 3.897576 2.889921 2.880567 3.665083 12 H 3.865922 4.813130 3.549815 3.211630 4.348745 13 H 3.333503 3.996986 3.558301 3.751620 4.332659 14 C 2.715101 3.434675 2.112827 2.333383 2.566334 15 H 2.754487 3.139418 2.378931 2.989197 2.538847 16 H 3.382290 4.130411 2.366909 2.277238 2.563269 11 12 13 14 15 11 C 0.000000 12 H 1.082743 0.000000 13 H 1.083264 1.818940 0.000000 14 C 1.381771 2.148906 2.146936 0.000000 15 H 2.146787 3.083808 2.486235 1.083398 0.000000 16 H 2.149237 2.493949 3.083362 1.082849 1.818627 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 0.400432 1.406500 0.508455 2 1 0 0.080500 1.042641 1.479848 3 1 0 0.301451 2.478145 0.397631 4 6 0 1.269740 0.688065 -0.286345 5 1 0 1.862411 1.195813 -1.046840 6 6 0 1.249663 -0.722884 -0.284312 7 1 0 1.828333 -1.249641 -1.042608 8 6 0 0.358813 -1.413708 0.511387 9 1 0 0.049010 -1.038005 1.481679 10 1 0 0.230129 -2.482642 0.404393 11 6 0 -1.447140 0.709314 -0.252125 12 1 0 -1.965032 1.269743 0.516016 13 1 0 -1.278294 1.262124 -1.168287 14 6 0 -1.464819 -0.672339 -0.255931 15 1 0 -1.308180 -1.223921 -1.175155 16 1 0 -2.000470 -1.223937 0.506551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985490 3.8675373 2.4563961 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 144.0515182641 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000305 -0.000111 0.007349 Ang= 0.84 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) = 0.112861240213 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0054 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 0.000060926 -0.000069176 0.000026833 2 1 -0.000005035 -0.000004166 0.000007657 3 1 0.000013457 -0.000006312 -0.000007476 4 6 -0.000072726 -0.000049420 0.000009260 5 1 -0.000004905 0.000001715 -0.000002529 6 6 -0.000047313 0.000078192 0.000029132 7 1 0.000002591 0.000000751 -0.000000086 8 6 0.000077162 -0.000077803 0.000023150 9 1 0.000003438 0.000006214 0.000026273 10 1 -0.000036948 -0.000005745 0.000000696 11 6 0.000058884 0.000105866 -0.000023754 12 1 0.000072768 0.000004992 0.000032202 13 1 -0.000014660 0.000010232 0.000000885 14 6 -0.000117313 -0.000022864 -0.000098284 15 1 -0.000011922 0.000006779 -0.000016766 16 1 0.000021597 0.000020745 -0.000007192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117313 RMS 0.000042967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069800 RMS 0.000022339 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05268 0.00138 0.00639 0.00719 0.00917 Eigenvalues --- 0.01349 0.01463 0.01501 0.01574 0.01936 Eigenvalues --- 0.02077 0.02441 0.02653 0.02816 0.03076 Eigenvalues --- 0.03619 0.03922 0.04261 0.04651 0.05338 Eigenvalues --- 0.05849 0.06079 0.06566 0.07936 0.09345 Eigenvalues --- 0.10751 0.11007 0.12033 0.21861 0.22844 Eigenvalues --- 0.25008 0.26144 0.26402 0.27101 0.27271 Eigenvalues --- 0.27376 0.27676 0.27982 0.39562 0.62361 Eigenvalues --- 0.63835 0.70281 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.58440 -0.48467 -0.23884 -0.20978 0.18529 D3 A6 D42 D47 R8 1 0.16260 -0.16249 -0.15408 0.14727 -0.12036 RFO step: Lambda0=5.158921274D-08 Lambda=-2.18734305D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00294532 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05134 0.00000 0.00000 0.00008 0.00008 2.05142 R2 2.04449 0.00000 0.00000 0.00004 0.00004 2.04454 R3 2.60724 0.00007 0.00000 0.00012 0.00012 2.60737 R4 3.99894 -0.00003 0.00000 -0.00262 -0.00263 3.99631 R5 4.40939 -0.00004 0.00000 -0.00046 -0.00046 4.40893 R6 4.29461 0.00003 0.00000 0.00596 0.00597 4.30057 R7 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 R8 2.66658 -0.00004 0.00000 0.00003 0.00003 2.66661 R9 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R10 2.60754 0.00005 0.00000 -0.00018 -0.00018 2.60736 R11 2.05155 0.00001 0.00000 -0.00014 -0.00014 2.05141 R12 2.04460 0.00001 0.00000 -0.00006 -0.00006 2.04454 R13 3.99266 0.00000 0.00000 0.00357 0.00357 3.99623 R14 4.40946 -0.00003 0.00000 -0.00099 -0.00099 4.40847 R15 2.04609 0.00000 0.00000 0.00010 0.00010 2.04619 R16 2.04707 0.00001 0.00000 0.00013 0.00013 2.04720 R17 2.61117 0.00006 0.00000 -0.00005 -0.00005 2.61112 R18 2.04733 -0.00001 0.00000 -0.00012 -0.00012 2.04721 R19 2.04629 0.00000 0.00000 -0.00009 -0.00009 2.04619 A1 1.97873 -0.00001 0.00000 -0.00012 -0.00012 1.97861 A2 2.12547 0.00001 0.00000 -0.00030 -0.00030 2.12517 A3 2.11113 0.00000 0.00000 0.00001 0.00001 2.11113 A4 1.78201 -0.00002 0.00000 -0.00066 -0.00067 1.78134 A5 1.74315 0.00004 0.00000 0.00070 0.00070 1.74385 A6 1.42252 0.00001 0.00000 -0.00295 -0.00295 1.41956 A7 2.09682 -0.00001 0.00000 0.00004 0.00005 2.09686 A8 2.10700 0.00001 0.00000 -0.00016 -0.00016 2.10683 A9 2.06537 0.00000 0.00000 0.00009 0.00009 2.06546 A10 2.06554 0.00001 0.00000 -0.00010 -0.00010 2.06545 A11 2.10670 -0.00002 0.00000 0.00016 0.00016 2.10686 A12 2.09686 0.00001 0.00000 -0.00001 -0.00001 2.09685 A13 2.12512 -0.00002 0.00000 0.00010 0.00010 2.12522 A14 2.11109 -0.00001 0.00000 0.00003 0.00003 2.11112 A15 1.74380 0.00001 0.00000 0.00026 0.00026 1.74407 A16 1.97833 0.00002 0.00000 0.00029 0.00028 1.97861 A17 1.78042 0.00003 0.00000 0.00081 0.00081 1.78123 A18 1.56289 0.00004 0.00000 0.00103 0.00103 1.56392 A19 1.57055 0.00002 0.00000 0.00164 0.00165 1.57220 A20 1.91941 -0.00007 0.00000 -0.00143 -0.00143 1.91797 A21 2.04072 0.00002 0.00000 0.00235 0.00235 2.04307 A22 1.72466 -0.00005 0.00000 -0.00360 -0.00361 1.72106 A23 1.99371 -0.00001 0.00000 -0.00049 -0.00049 1.99321 A24 2.10993 0.00001 0.00000 0.00022 0.00022 2.11015 A25 2.10591 0.00001 0.00000 -0.00020 -0.00021 2.10571 A26 1.91645 0.00005 0.00000 0.00138 0.00137 1.91783 A27 1.57550 -0.00004 0.00000 -0.00344 -0.00343 1.57207 A28 1.56329 0.00000 0.00000 0.00085 0.00085 1.56414 A29 1.71767 0.00004 0.00000 0.00355 0.00355 1.72122 A30 2.04682 -0.00003 0.00000 -0.00392 -0.00392 2.04290 A31 1.28361 0.00000 0.00000 -0.00124 -0.00124 1.28236 A32 2.10548 0.00000 0.00000 0.00029 0.00029 2.10577 A33 2.11034 -0.00002 0.00000 -0.00019 -0.00019 2.11014 A34 1.99283 0.00002 0.00000 0.00035 0.00035 1.99318 D1 1.38673 -0.00002 0.00000 -0.00177 -0.00177 1.38496 D2 -2.13931 -0.00004 0.00000 -0.00288 -0.00287 -2.14219 D3 -2.73969 0.00001 0.00000 0.00031 0.00031 -2.73939 D4 0.58389 0.00001 0.00000 0.00048 0.00048 0.58438 D5 -0.01122 -0.00001 0.00000 -0.00092 -0.00092 -0.01214 D6 -2.97082 -0.00001 0.00000 -0.00074 -0.00074 -2.97156 D7 1.91990 -0.00001 0.00000 -0.00125 -0.00125 1.91865 D8 -1.03970 -0.00001 0.00000 -0.00107 -0.00107 -1.04077 D9 -1.05515 0.00001 0.00000 0.00578 0.00579 -1.04936 D10 0.93858 0.00000 0.00000 0.00528 0.00528 0.94385 D11 3.08277 0.00000 0.00000 0.00543 0.00543 3.08820 D12 3.04909 0.00001 0.00000 0.00575 0.00575 3.05485 D13 -1.24037 -0.00001 0.00000 0.00524 0.00524 -1.23513 D14 0.90382 -0.00001 0.00000 0.00540 0.00540 0.90922 D15 -2.15786 -0.00002 0.00000 0.00523 0.00523 -2.15263 D16 2.96385 -0.00001 0.00000 -0.00121 -0.00122 2.96264 D17 0.00155 -0.00001 0.00000 -0.00152 -0.00152 0.00003 D18 0.00104 -0.00001 0.00000 -0.00103 -0.00103 0.00001 D19 -2.96126 -0.00001 0.00000 -0.00134 -0.00134 -2.96260 D20 -0.58509 -0.00001 0.00000 0.00073 0.00073 -0.58436 D21 2.97201 0.00002 0.00000 -0.00052 -0.00052 2.97149 D22 1.04241 -0.00003 0.00000 -0.00171 -0.00172 1.04069 D23 2.73900 -0.00001 0.00000 0.00043 0.00043 2.73943 D24 0.01291 0.00002 0.00000 -0.00083 -0.00083 0.01209 D25 -1.91669 -0.00003 0.00000 -0.00202 -0.00202 -1.91872 D26 -0.91439 0.00001 0.00000 0.00591 0.00591 -0.90848 D27 1.23077 0.00000 0.00000 0.00507 0.00507 1.23584 D28 -3.05961 0.00002 0.00000 0.00545 0.00545 -3.05416 D29 -3.09297 0.00000 0.00000 0.00548 0.00548 -3.08749 D30 -0.94781 0.00000 0.00000 0.00464 0.00465 -0.94317 D31 1.04500 0.00001 0.00000 0.00502 0.00502 1.05002 D32 0.00604 -0.00001 0.00000 -0.00647 -0.00647 -0.00043 D33 0.46156 0.00000 0.00000 -0.00515 -0.00515 0.45641 D34 -1.78562 0.00000 0.00000 -0.00321 -0.00321 -1.78884 D35 1.78467 0.00002 0.00000 -0.00453 -0.00454 1.78013 D36 -0.45178 -0.00001 0.00000 -0.00530 -0.00530 -0.45708 D37 0.00375 0.00000 0.00000 -0.00398 -0.00398 -0.00023 D38 -2.24344 0.00000 0.00000 -0.00205 -0.00205 -2.24549 D39 1.32685 0.00001 0.00000 -0.00337 -0.00337 1.32348 D40 -1.77391 -0.00002 0.00000 -0.00690 -0.00690 -1.78081 D41 -1.31839 -0.00001 0.00000 -0.00558 -0.00558 -1.32397 D42 2.71761 -0.00001 0.00000 -0.00365 -0.00365 2.71396 D43 0.00471 0.00001 0.00000 -0.00497 -0.00497 -0.00025 D44 1.79369 -0.00003 0.00000 -0.00547 -0.00547 1.78822 D45 2.24922 -0.00002 0.00000 -0.00415 -0.00415 2.24506 D46 0.00203 -0.00002 0.00000 -0.00222 -0.00222 -0.00019 D47 -2.71087 0.00000 0.00000 -0.00354 -0.00354 -2.71440 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010451 0.001800 NO RMS Displacement 0.002946 0.001200 NO Predicted change in Energy=-1.067872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.831097 2.525002 0.013119 2 1 0 -4.615724 2.094822 -0.960024 3 1 0 -4.505282 3.552156 0.109840 4 6 0 -5.816949 2.013026 0.831478 5 1 0 -6.272929 2.640197 1.597061 6 6 0 -6.096542 0.629952 0.844493 7 1 0 -6.757525 0.243088 1.619619 8 6 0 -5.389940 -0.239468 0.039170 9 1 0 -5.027887 0.055548 -0.940790 10 1 0 -5.488285 -1.310590 0.155710 11 6 0 -3.158453 1.459726 0.747720 12 1 0 -2.547224 1.896479 -0.032082 13 1 0 -3.190354 2.037964 1.663270 14 6 0 -3.432046 0.105395 0.760104 15 1 0 -3.682479 -0.399033 1.685550 16 1 0 -3.041229 -0.547952 -0.009866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.081922 1.811251 0.000000 4 C 1.379759 2.158497 2.147126 0.000000 5 H 2.144999 3.095552 2.483559 1.089669 0.000000 6 C 2.425644 2.755893 3.407506 1.411111 2.153730 7 H 3.391032 3.830246 4.278079 2.153725 2.445705 8 C 2.820510 2.654563 3.894101 2.425658 3.391041 9 H 2.654595 2.080597 3.688252 2.755952 3.830303 10 H 3.894098 3.688232 4.961320 3.407507 4.278069 11 C 2.114756 2.333104 2.568872 2.716755 3.437274 12 H 2.369212 2.275766 2.568151 3.383847 4.133775 13 H 2.377445 2.986065 2.536722 2.755268 3.141550 14 C 2.893066 2.884051 3.668084 3.054818 3.898247 15 H 3.558979 3.753574 4.332639 3.332181 3.994394 16 H 3.556291 3.219640 4.355303 3.869249 4.815640 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379755 2.144987 0.000000 9 H 2.158518 3.095563 1.085559 0.000000 10 H 2.147115 2.483528 1.081923 1.811246 0.000000 11 C 3.054547 3.897915 2.892894 2.884019 3.667867 12 H 3.869126 4.815439 3.556456 3.220010 4.355502 13 H 3.331490 3.993520 3.558451 3.753349 4.331979 14 C 2.716951 3.437519 2.114716 2.332859 2.568740 15 H 2.755701 3.142066 2.377279 2.985705 2.536195 16 H 3.384129 4.134226 2.369390 2.275443 2.568485 11 12 13 14 15 11 C 0.000000 12 H 1.082795 0.000000 13 H 1.083333 1.818751 0.000000 14 C 1.381745 2.149059 2.146847 0.000000 15 H 2.146885 3.083576 2.486290 1.083335 0.000000 16 H 2.149057 2.493948 3.083599 1.082799 1.818740 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 0.380723 1.409981 0.509805 2 1 0 0.065120 1.040202 1.480426 3 1 0 0.267801 2.480478 0.401003 4 6 0 1.260715 0.704657 -0.285097 5 1 0 1.847225 1.221542 -1.044184 6 6 0 1.259651 -0.706453 -0.285143 7 1 0 1.845394 -1.224163 -1.044264 8 6 0 0.378592 -1.410529 0.509676 9 1 0 0.063470 -1.040394 1.480313 10 1 0 0.264044 -2.480840 0.400731 11 6 0 -1.455834 0.691917 -0.254155 12 1 0 -1.982990 1.248664 0.510426 13 1 0 -1.291652 1.243807 -1.171799 14 6 0 -1.457069 -0.689828 -0.253843 15 1 0 -1.294052 -1.242482 -1.171239 16 1 0 -1.985028 -1.245283 0.511129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990928 3.8662572 2.4557002 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 144.0470419976 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000275 0.000066 -0.006445 Ang= -0.74 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) = 0.112860189523 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0054 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 0.000007009 0.000000156 -0.000003120 2 1 0.000010899 -0.000002760 0.000007722 3 1 0.000000625 -0.000000554 -0.000000033 4 6 -0.000013103 -0.000009823 0.000003327 5 1 0.000000889 -0.000000684 0.000001578 6 6 -0.000009910 0.000013046 0.000009963 7 1 0.000001056 0.000000499 0.000001168 8 6 0.000013174 -0.000012511 -0.000006510 9 1 0.000002666 0.000001220 0.000001985 10 1 -0.000003667 -0.000001027 -0.000002644 11 6 0.000012785 0.000018217 -0.000003495 12 1 -0.000003264 0.000000224 -0.000004444 13 1 -0.000002712 0.000002377 -0.000001023 14 6 -0.000010724 -0.000014411 -0.000001639 15 1 -0.000003736 0.000003817 -0.000000842 16 1 -0.000001986 0.000002216 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018217 RMS 0.000006808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015321 RMS 0.000003290 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05361 0.00161 0.00661 0.00677 0.00864 Eigenvalues --- 0.01368 0.01479 0.01499 0.01572 0.01948 Eigenvalues --- 0.02078 0.02445 0.02659 0.02838 0.03107 Eigenvalues --- 0.03730 0.04034 0.04261 0.04675 0.05346 Eigenvalues --- 0.05857 0.06080 0.06574 0.07983 0.09362 Eigenvalues --- 0.10754 0.11008 0.12040 0.21861 0.22846 Eigenvalues --- 0.25006 0.26144 0.26403 0.27102 0.27272 Eigenvalues --- 0.27376 0.27676 0.27983 0.39589 0.62361 Eigenvalues --- 0.63840 0.70304 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.57154 -0.49546 -0.23464 -0.20759 0.19119 A6 D3 D42 D47 R8 1 -0.16922 0.16770 -0.15467 0.14826 -0.12134 RFO step: Lambda0=4.788465215D-10 Lambda=-1.67106931D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017921 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60737 0.00001 0.00000 0.00000 0.00000 2.60736 R4 3.99631 0.00000 0.00000 0.00012 0.00012 3.99643 R5 4.40893 -0.00001 0.00000 -0.00040 -0.00040 4.40853 R6 4.30057 0.00000 0.00000 -0.00054 -0.00054 4.30004 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66661 -0.00001 0.00000 0.00000 0.00000 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60736 0.00002 0.00000 0.00002 0.00002 2.60738 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99623 0.00000 0.00000 -0.00010 -0.00010 3.99613 R14 4.40847 0.00000 0.00000 -0.00005 -0.00005 4.40841 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R16 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R17 2.61112 0.00001 0.00000 0.00001 0.00001 2.61113 R18 2.04721 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04620 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A3 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A4 1.78134 0.00000 0.00000 0.00001 0.00001 1.78135 A5 1.74385 0.00000 0.00000 0.00014 0.00014 1.74398 A6 1.41956 0.00000 0.00000 0.00039 0.00039 1.41995 A7 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10683 0.00000 0.00000 0.00002 0.00002 2.10685 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09685 A13 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12519 A14 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11111 A15 1.74407 0.00000 0.00000 -0.00002 -0.00002 1.74404 A16 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A17 1.78123 0.00000 0.00000 0.00009 0.00009 1.78133 A18 1.56392 0.00000 0.00000 0.00009 0.00009 1.56401 A19 1.57220 0.00000 0.00000 -0.00013 -0.00013 1.57207 A20 1.91797 -0.00001 0.00000 -0.00009 -0.00009 1.91788 A21 2.04307 0.00000 0.00000 -0.00013 -0.00013 2.04293 A22 1.72106 0.00000 0.00000 0.00006 0.00006 1.72112 A23 1.99321 0.00000 0.00000 0.00002 0.00002 1.99323 A24 2.11015 0.00000 0.00000 -0.00001 -0.00001 2.11014 A25 2.10571 0.00000 0.00000 0.00005 0.00005 2.10575 A26 1.91783 0.00001 0.00000 0.00009 0.00009 1.91792 A27 1.57207 0.00000 0.00000 0.00008 0.00008 1.57214 A28 1.56414 0.00000 0.00000 -0.00010 -0.00010 1.56404 A29 1.72122 0.00000 0.00000 -0.00006 -0.00006 1.72116 A30 2.04290 0.00000 0.00000 0.00012 0.00012 2.04302 A31 1.28236 0.00000 0.00000 0.00001 0.00001 1.28238 A32 2.10577 0.00000 0.00000 -0.00004 -0.00004 2.10573 A33 2.11014 0.00000 0.00000 -0.00003 -0.00003 2.11012 A34 1.99318 0.00000 0.00000 0.00004 0.00004 1.99323 D1 1.38496 0.00000 0.00000 -0.00002 -0.00002 1.38495 D2 -2.14219 0.00000 0.00000 0.00010 0.00010 -2.14209 D3 -2.73939 0.00000 0.00000 -0.00011 -0.00011 -2.73950 D4 0.58438 0.00000 0.00000 -0.00012 -0.00012 0.58426 D5 -0.01214 0.00000 0.00000 0.00001 0.00001 -0.01213 D6 -2.97156 0.00000 0.00000 0.00001 0.00001 -2.97155 D7 1.91865 0.00000 0.00000 0.00011 0.00011 1.91877 D8 -1.04077 0.00000 0.00000 0.00011 0.00011 -1.04066 D9 -1.04936 0.00000 0.00000 -0.00034 -0.00034 -1.04970 D10 0.94385 0.00000 0.00000 -0.00032 -0.00032 0.94353 D11 3.08820 0.00000 0.00000 -0.00035 -0.00035 3.08785 D12 3.05485 0.00000 0.00000 -0.00039 -0.00039 3.05446 D13 -1.23513 0.00000 0.00000 -0.00037 -0.00037 -1.23549 D14 0.90922 0.00000 0.00000 -0.00040 -0.00040 0.90882 D15 -2.15263 0.00000 0.00000 -0.00040 -0.00040 -2.15303 D16 2.96264 0.00000 0.00000 -0.00002 -0.00002 2.96262 D17 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D18 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D19 -2.96260 0.00000 0.00000 -0.00002 -0.00002 -2.96262 D20 -0.58436 0.00000 0.00000 0.00002 0.00002 -0.58434 D21 2.97149 0.00000 0.00000 0.00012 0.00012 2.97161 D22 1.04069 0.00000 0.00000 0.00002 0.00002 1.04071 D23 2.73943 0.00000 0.00000 0.00002 0.00002 2.73944 D24 0.01209 0.00000 0.00000 0.00012 0.00012 0.01221 D25 -1.91872 0.00000 0.00000 0.00002 0.00002 -1.91869 D26 -0.90848 0.00000 0.00000 -0.00033 -0.00033 -0.90881 D27 1.23584 0.00000 0.00000 -0.00031 -0.00031 1.23552 D28 -3.05416 0.00000 0.00000 -0.00027 -0.00027 -3.05443 D29 -3.08749 0.00000 0.00000 -0.00033 -0.00033 -3.08782 D30 -0.94317 0.00000 0.00000 -0.00032 -0.00032 -0.94349 D31 1.05002 0.00000 0.00000 -0.00028 -0.00028 1.04974 D32 -0.00043 0.00000 0.00000 0.00042 0.00042 -0.00001 D33 0.45641 0.00000 0.00000 0.00036 0.00036 0.45677 D34 -1.78884 0.00000 0.00000 0.00027 0.00027 -1.78856 D35 1.78013 0.00000 0.00000 0.00033 0.00033 1.78046 D36 -0.45708 0.00000 0.00000 0.00030 0.00030 -0.45678 D37 -0.00023 0.00000 0.00000 0.00024 0.00024 0.00001 D38 -2.24549 0.00000 0.00000 0.00016 0.00016 -2.24532 D39 1.32348 0.00000 0.00000 0.00022 0.00022 1.32370 D40 -1.78081 0.00000 0.00000 0.00037 0.00037 -1.78044 D41 -1.32397 0.00000 0.00000 0.00031 0.00031 -1.32366 D42 2.71396 0.00000 0.00000 0.00023 0.00023 2.71419 D43 -0.00025 0.00000 0.00000 0.00029 0.00029 0.00004 D44 1.78822 0.00000 0.00000 0.00021 0.00021 1.78843 D45 2.24506 0.00000 0.00000 0.00015 0.00015 2.24521 D46 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D47 -2.71440 0.00000 0.00000 0.00013 0.00013 -2.71428 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-8.115925D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3331 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2758 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3329 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3663 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7632 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9591 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0634 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.915 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.335 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1415 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7125 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.342 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3414 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1406 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7659 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9583 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9276 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3661 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0571 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.6062 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0806 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8917 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0592 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6092 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2026 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9027 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6481 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8835 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0727 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6188 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6187 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0493 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4741 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6516 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9023 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2011 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) 79.3526 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -122.7384 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -156.9553 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.4825 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.6955 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -170.2578 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 109.9306 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -59.6316 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -60.1239 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 54.0787 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 176.9406 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 175.0299 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) -70.7675 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 52.0945 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) -123.3367 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7467 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0014 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0006 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7447 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4811 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.254 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6271 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9575 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6926 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9343 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0521 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 70.8083 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -174.9906 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -176.8999 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) -54.0395 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) 60.1616 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) -0.0246 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 26.1506 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -102.4929 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) 101.9939 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -26.1886 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) -0.0134 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) -128.6569 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) 75.8299 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -102.0331 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -75.8579 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.4986 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0146 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 102.4575 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 128.6327 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0108 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.831097 2.525002 0.013119 2 1 0 -4.615724 2.094822 -0.960024 3 1 0 -4.505282 3.552156 0.109840 4 6 0 -5.816949 2.013026 0.831478 5 1 0 -6.272929 2.640197 1.597061 6 6 0 -6.096542 0.629952 0.844493 7 1 0 -6.757525 0.243088 1.619619 8 6 0 -5.389940 -0.239468 0.039170 9 1 0 -5.027887 0.055548 -0.940790 10 1 0 -5.488285 -1.310590 0.155710 11 6 0 -3.158453 1.459726 0.747720 12 1 0 -2.547224 1.896479 -0.032082 13 1 0 -3.190354 2.037964 1.663270 14 6 0 -3.432046 0.105395 0.760104 15 1 0 -3.682479 -0.399033 1.685550 16 1 0 -3.041229 -0.547952 -0.009866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.081922 1.811251 0.000000 4 C 1.379759 2.158497 2.147126 0.000000 5 H 2.144999 3.095552 2.483559 1.089669 0.000000 6 C 2.425644 2.755893 3.407506 1.411111 2.153730 7 H 3.391032 3.830246 4.278079 2.153725 2.445705 8 C 2.820510 2.654563 3.894101 2.425658 3.391041 9 H 2.654595 2.080597 3.688252 2.755952 3.830303 10 H 3.894098 3.688232 4.961320 3.407507 4.278069 11 C 2.114756 2.333104 2.568872 2.716755 3.437274 12 H 2.369212 2.275766 2.568151 3.383847 4.133775 13 H 2.377445 2.986065 2.536722 2.755268 3.141550 14 C 2.893066 2.884051 3.668084 3.054818 3.898247 15 H 3.558979 3.753574 4.332639 3.332181 3.994394 16 H 3.556291 3.219640 4.355303 3.869249 4.815640 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379755 2.144987 0.000000 9 H 2.158518 3.095563 1.085559 0.000000 10 H 2.147115 2.483528 1.081923 1.811246 0.000000 11 C 3.054547 3.897915 2.892894 2.884019 3.667867 12 H 3.869126 4.815439 3.556456 3.220010 4.355502 13 H 3.331490 3.993520 3.558451 3.753349 4.331979 14 C 2.716951 3.437519 2.114716 2.332859 2.568740 15 H 2.755701 3.142066 2.377279 2.985705 2.536195 16 H 3.384129 4.134226 2.369390 2.275443 2.568485 11 12 13 14 15 11 C 0.000000 12 H 1.082795 0.000000 13 H 1.083333 1.818751 0.000000 14 C 1.381745 2.149059 2.146847 0.000000 15 H 2.146885 3.083576 2.486290 1.083335 0.000000 16 H 2.149057 2.493948 3.083599 1.082799 1.818740 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 0.380723 1.409981 0.509805 2 1 0 0.065120 1.040202 1.480426 3 1 0 0.267801 2.480478 0.401003 4 6 0 1.260715 0.704657 -0.285097 5 1 0 1.847225 1.221542 -1.044184 6 6 0 1.259651 -0.706453 -0.285143 7 1 0 1.845394 -1.224163 -1.044264 8 6 0 0.378592 -1.410529 0.509676 9 1 0 0.063470 -1.040394 1.480313 10 1 0 0.264044 -2.480840 0.400731 11 6 0 -1.455834 0.691917 -0.254155 12 1 0 -1.982990 1.248664 0.510426 13 1 0 -1.291652 1.243807 -1.171799 14 6 0 -1.457069 -0.689828 -0.253843 15 1 0 -1.294052 -1.242482 -1.171239 16 1 0 -1.985028 -1.245283 0.511129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990928 3.8662572 2.4557002 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08940 -0.47056 0.36870 0.04129 2 1PX 0.04140 -0.11779 -0.05602 -0.05839 0.16475 3 1PY -0.09849 0.03990 -0.01109 0.08499 -0.02321 4 1PZ -0.05786 0.03547 0.05757 0.12103 -0.05067 5 2 H 1S 0.16152 -0.00781 -0.17523 0.23629 -0.03395 6 3 H 1S 0.12145 -0.01633 -0.22679 0.21653 -0.00738 7 4 C 1S 0.42078 -0.30404 -0.28780 -0.26960 0.18322 8 1PX -0.08923 -0.01578 0.08295 -0.14972 0.01616 9 1PY -0.06845 0.06941 -0.20473 0.20408 0.12108 10 1PZ 0.05900 -0.01163 -0.06471 0.17741 0.00869 11 5 H 1S 0.13873 -0.12363 -0.13517 -0.18305 0.11913 12 6 C 1S 0.42078 -0.30396 0.28789 -0.26965 -0.18313 13 1PX -0.08913 -0.01591 -0.08326 -0.15003 -0.01589 14 1PY 0.06858 -0.06944 -0.20459 -0.20383 0.12118 15 1PZ 0.05901 -0.01161 0.06470 0.17738 -0.00873 16 7 H 1S 0.13872 -0.12360 0.13521 -0.18307 -0.11906 17 8 C 1S 0.34936 -0.08924 0.47060 0.36866 -0.04139 18 1PX 0.04154 -0.11785 0.05604 -0.05855 -0.16478 19 1PY 0.09843 -0.03973 -0.01116 -0.08491 -0.02295 20 1PZ -0.05785 0.03546 -0.05757 0.12103 0.05068 21 9 H 1S 0.16152 -0.00773 0.17525 0.23629 0.03393 22 10 H 1S 0.12145 -0.01625 0.22681 0.21651 0.00733 23 11 C 1S 0.27704 0.50617 -0.11943 -0.12803 -0.40900 24 1PX 0.04587 -0.04500 -0.03287 0.05744 0.03671 25 1PY -0.06289 -0.14400 -0.08511 0.08306 -0.27848 26 1PZ 0.01257 -0.00507 -0.01092 0.06218 0.00326 27 12 H 1S 0.11320 0.21067 -0.07936 -0.01907 -0.28971 28 13 H 1S 0.11893 0.19662 -0.08210 -0.05945 -0.27195 29 14 C 1S 0.27703 0.50622 0.11926 -0.12792 0.40902 30 1PX 0.04598 -0.04472 0.03277 0.05731 -0.03721 31 1PY 0.06282 0.14404 -0.08521 -0.08321 -0.27842 32 1PZ 0.01254 -0.00513 0.01093 0.06220 -0.00314 33 15 H 1S 0.11891 0.19666 0.08204 -0.05936 0.27198 34 16 H 1S 0.11320 0.21070 0.07927 -0.01900 0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23979 0.06011 -0.00926 -0.00420 -0.02876 2 1PX -0.14979 0.01571 -0.08303 -0.24080 0.00967 3 1PY 0.11926 0.34623 0.09877 0.04830 -0.04909 4 1PZ 0.25308 -0.15532 0.15879 0.30691 -0.14786 5 2 H 1S 0.24395 -0.14802 0.10459 0.23690 -0.10527 6 3 H 1S 0.18740 0.26315 0.05770 0.03525 -0.03391 7 4 C 1S -0.28060 0.00136 0.02507 -0.01990 0.01976 8 1PX -0.07055 0.13045 0.20761 0.18626 -0.14034 9 1PY -0.16662 0.29713 -0.03818 -0.28625 -0.05523 10 1PZ 0.11741 -0.23166 -0.13233 -0.16009 0.07088 11 5 H 1S -0.25962 0.24392 0.13831 0.04719 -0.10228 12 6 C 1S 0.28063 0.00139 0.02504 -0.01989 0.01979 13 1PX 0.07034 0.13001 0.20765 0.18673 -0.14017 14 1PY -0.16665 -0.29732 0.03789 0.28596 0.05542 15 1PZ -0.11741 -0.23170 -0.13226 -0.16012 0.07082 16 7 H 1S 0.25962 0.24395 0.13825 0.04724 -0.10220 17 8 C 1S -0.23981 0.06007 -0.00919 -0.00423 -0.02879 18 1PX 0.14998 0.01520 -0.08315 -0.24091 0.00976 19 1PY 0.11909 -0.34622 -0.09863 -0.04805 0.04900 20 1PZ -0.25301 -0.15540 0.15889 0.30685 -0.14780 21 9 H 1S -0.24393 -0.14807 0.10469 0.23685 -0.10526 22 10 H 1S -0.18743 0.26312 0.05769 0.03529 -0.03386 23 11 C 1S -0.14375 0.01032 -0.00302 -0.02071 -0.02209 24 1PX 0.03170 -0.00553 -0.20021 0.10997 -0.11521 25 1PY -0.09369 0.09570 0.04494 0.19061 0.56150 26 1PZ 0.04979 -0.13623 0.42616 -0.22208 0.02977 27 12 H 1S -0.07760 -0.02113 0.28218 -0.07455 0.25521 28 13 H 1S -0.12476 0.11908 -0.24208 0.19874 0.17006 29 14 C 1S 0.14378 0.01035 -0.00307 -0.02075 -0.02208 30 1PX -0.03196 -0.00570 -0.20023 0.10964 -0.11621 31 1PY -0.09359 -0.09577 -0.04436 -0.19088 -0.56129 32 1PZ -0.04964 -0.13624 0.42621 -0.22200 0.03000 33 15 H 1S 0.12468 0.11914 -0.24211 0.19872 0.17011 34 16 H 1S 0.07767 -0.02116 0.28215 -0.07460 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44021 -0.42925 1 1 C 1S -0.05074 -0.00722 0.05265 -0.00574 0.01051 2 1PX -0.08718 0.31252 0.11488 -0.07465 0.10588 3 1PY 0.48475 -0.04668 0.01111 -0.32989 0.05658 4 1PZ -0.11760 0.22723 -0.29396 0.03756 -0.23672 5 2 H 1S -0.18668 0.09196 -0.20014 0.15866 -0.18438 6 3 H 1S 0.34735 -0.08519 0.05345 -0.26973 0.06237 7 4 C 1S -0.06367 0.02331 -0.06552 -0.04694 -0.02030 8 1PX 0.14275 0.28564 -0.25020 -0.04198 -0.14715 9 1PY 0.00393 0.18480 -0.02445 0.38706 0.00572 10 1PZ -0.20137 0.27540 0.20762 -0.19862 0.13741 11 5 H 1S 0.12694 0.05546 -0.27237 0.22264 -0.16173 12 6 C 1S 0.06367 0.02285 0.06564 -0.04699 0.02025 13 1PX -0.14278 0.28361 0.25217 -0.04288 0.14710 14 1PY 0.00418 -0.18506 -0.02636 -0.38698 0.00505 15 1PZ 0.20135 0.27684 -0.20581 -0.19836 -0.13767 16 7 H 1S -0.12696 0.05356 0.27290 0.22229 0.16200 17 8 C 1S 0.05073 -0.00683 -0.05271 -0.00572 -0.01051 18 1PX 0.08786 0.31337 -0.11269 -0.07395 -0.10595 19 1PY 0.48461 0.04613 0.01172 0.32992 0.05717 20 1PZ 0.11765 0.22522 0.29558 0.03711 0.23675 21 9 H 1S 0.18668 0.09059 0.20086 0.15830 0.18458 22 10 H 1S -0.34735 -0.08483 -0.05418 -0.26962 -0.06273 23 11 C 1S -0.02237 0.01004 0.00112 -0.00357 0.00032 24 1PX 0.00030 -0.30361 0.11821 0.16863 -0.15845 25 1PY -0.00348 0.03439 0.00180 0.10852 0.00120 26 1PZ -0.04549 -0.18861 -0.27039 0.04915 0.37584 27 12 H 1S -0.03497 0.02574 -0.20533 0.00872 0.28239 28 13 H 1S 0.02450 0.09099 0.20006 0.03142 -0.27948 29 14 C 1S 0.02236 0.01003 -0.00104 -0.00357 -0.00033 30 1PX -0.00025 -0.30284 -0.12009 0.16832 0.15861 31 1PY -0.00359 -0.03394 0.00187 -0.10880 0.00072 32 1PZ 0.04540 -0.19045 0.26912 0.04948 -0.37582 33 15 H 1S -0.02440 0.09239 -0.19940 0.03119 0.27947 34 16 H 1S 0.03496 0.02427 0.20548 0.00896 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05758 -0.04442 -0.08130 -0.01820 -0.04926 2 1PX 0.46819 0.03487 0.47996 -0.03024 0.34804 3 1PY 0.15977 0.03809 0.14435 0.00644 0.09796 4 1PZ 0.26428 -0.04269 0.28358 -0.02151 0.17986 5 2 H 1S -0.00671 -0.09702 0.01204 -0.07275 0.01736 6 3 H 1S 0.04134 0.00869 0.00709 -0.00185 -0.02129 7 4 C 1S -0.00048 0.00636 -0.00425 0.01676 -0.05369 8 1PX 0.20688 0.34169 -0.22895 0.34369 -0.30369 9 1PY 0.03514 0.02154 -0.04718 0.00901 -0.00264 10 1PZ 0.25435 0.29640 -0.20902 0.29249 -0.29850 11 5 H 1S -0.05376 -0.00660 -0.03356 -0.01097 0.00100 12 6 C 1S 0.00050 0.00637 -0.00425 -0.01678 0.05368 13 1PX -0.20630 0.34197 -0.22887 -0.34363 0.30371 14 1PY 0.03543 -0.02214 0.04753 0.00955 -0.00312 15 1PZ -0.25388 0.29683 -0.20900 -0.29248 0.29852 16 7 H 1S 0.05374 -0.00670 -0.03356 0.01098 -0.00099 17 8 C 1S 0.05749 -0.04451 -0.08129 0.01821 0.04926 18 1PX -0.46787 0.03556 0.47972 0.03023 -0.34793 19 1PY 0.16044 -0.03839 -0.14510 0.00640 0.09852 20 1PZ -0.26436 -0.04231 0.28357 0.02151 -0.17988 21 9 H 1S 0.00655 -0.09706 0.01203 0.07276 -0.01734 22 10 H 1S -0.04133 0.00875 0.00708 0.00186 0.02131 23 11 C 1S 0.02560 0.07512 0.04537 0.07013 0.05849 24 1PX -0.21758 0.47753 0.21416 0.48720 0.34849 25 1PY 0.02297 0.09962 0.04198 0.06992 0.05605 26 1PZ -0.10879 0.18590 0.09090 0.19702 0.14650 27 12 H 1S 0.05224 0.01006 0.04857 -0.04309 0.00077 28 13 H 1S 0.07567 0.02342 0.04271 -0.03126 -0.00195 29 14 C 1S -0.02549 0.07514 0.04535 -0.07012 -0.05849 30 1PX 0.21837 0.47708 0.21407 -0.48710 -0.34846 31 1PY 0.02243 -0.10041 -0.04233 0.07068 0.05660 32 1PZ 0.10910 0.18565 0.09081 -0.19697 -0.14644 33 15 H 1S -0.07567 0.02359 0.04276 0.03130 0.00197 34 16 H 1S -0.05215 0.01010 0.04853 0.04304 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03955 -0.14401 0.02911 -0.01880 -0.14542 2 1PX -0.12989 -0.22010 0.00103 -0.00919 -0.10921 3 1PY 0.22601 0.08939 0.00212 0.03994 0.40412 4 1PZ 0.02705 0.31196 0.00545 -0.01826 -0.07974 5 2 H 1S 0.07518 -0.20592 -0.01937 0.03865 0.28595 6 3 H 1S -0.24692 0.04560 -0.02671 -0.02808 -0.29821 7 4 C 1S -0.14341 0.07215 0.00634 0.02408 0.24215 8 1PX -0.05672 -0.29663 -0.00668 -0.00116 -0.07227 9 1PY 0.56928 0.06244 -0.03694 0.01740 0.15075 10 1PZ 0.04742 0.29523 -0.00630 0.00462 0.06979 11 5 H 1S -0.11074 0.31077 0.01445 -0.02082 -0.16612 12 6 C 1S 0.14343 0.07211 -0.00613 0.02406 0.24182 13 1PX 0.05754 -0.29669 0.00654 -0.00117 -0.07231 14 1PY 0.56919 -0.06207 -0.03710 -0.01704 -0.15065 15 1PZ -0.04734 0.29519 0.00640 0.00453 0.06966 16 7 H 1S 0.11077 0.31075 -0.01455 -0.02068 -0.16604 17 8 C 1S 0.03953 -0.14399 -0.02930 -0.01849 -0.14525 18 1PX 0.13020 -0.22023 -0.00113 -0.00919 -0.10962 19 1PY 0.22580 -0.08912 0.00175 -0.03995 -0.40390 20 1PZ -0.02698 0.31190 -0.00554 -0.01832 -0.08006 21 9 H 1S -0.07519 -0.20587 0.01968 0.03854 0.28611 22 10 H 1S 0.24692 0.04555 0.02646 -0.02836 -0.29833 23 11 C 1S -0.01087 0.00310 -0.20526 -0.02403 -0.01618 24 1PX -0.00022 0.01145 -0.06686 0.17251 -0.00049 25 1PY 0.02358 0.00178 0.62745 -0.02426 -0.01617 26 1PZ -0.00049 -0.00453 -0.02792 -0.39914 0.04768 27 12 H 1S -0.00908 0.00541 -0.16369 0.41311 -0.02795 28 13 H 1S -0.00328 -0.00744 -0.16827 -0.36500 0.06328 29 14 C 1S 0.01087 0.00307 0.20505 -0.02579 -0.01619 30 1PX 0.00027 0.01141 0.06949 0.17182 -0.00047 31 1PY 0.02359 -0.00193 0.62752 0.01832 0.01621 32 1PZ 0.00049 -0.00453 0.02415 -0.39948 0.04765 33 15 H 1S 0.00330 -0.00748 0.16508 -0.36650 0.06328 34 16 H 1S 0.00908 0.00535 0.16727 0.41169 -0.02795 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21326 0.16687 0.39970 0.00843 -0.18664 2 1PX 0.23188 -0.01934 -0.04573 0.01074 0.05058 3 1PY -0.03868 -0.11582 0.14265 0.01544 -0.36981 4 1PZ -0.34151 0.15110 0.14485 0.01123 0.00781 5 2 H 1S 0.20163 -0.31407 -0.32128 0.00294 0.02467 6 3 H 1S -0.14865 0.00139 -0.38441 -0.00028 0.43429 7 4 C 1S -0.35210 -0.34035 -0.00633 0.07373 -0.15133 8 1PX 0.24857 -0.13154 0.05826 0.04249 0.07885 9 1PY -0.03134 0.05537 -0.03323 0.00465 0.28446 10 1PZ -0.17391 0.15564 -0.08052 -0.07033 -0.10166 11 5 H 1S 0.04816 0.39983 -0.05171 -0.11412 -0.11036 12 6 C 1S 0.35226 0.34031 -0.00626 -0.07380 0.15145 13 1PX -0.24873 0.13161 0.05836 -0.04249 -0.07840 14 1PY -0.03108 0.05522 0.03316 0.00477 0.28447 15 1PZ 0.17401 -0.15561 -0.08056 0.07033 0.10164 16 7 H 1S -0.04819 -0.39977 -0.05182 0.11420 0.11021 17 8 C 1S -0.21338 -0.16692 0.39967 -0.00824 0.18658 18 1PX -0.23203 0.01921 -0.04595 -0.01073 -0.05119 19 1PY -0.03876 -0.11586 -0.14261 0.01538 -0.36969 20 1PZ 0.34143 -0.15119 0.14479 -0.01119 -0.00777 21 9 H 1S -0.20137 0.31418 -0.32121 -0.00307 -0.02472 22 10 H 1S 0.14837 -0.00140 -0.38439 0.00009 -0.43421 23 11 C 1S 0.00716 0.08889 0.09907 0.47083 -0.02669 24 1PX -0.01918 -0.03851 -0.02243 -0.13205 -0.00497 25 1PY -0.00767 -0.02374 0.06792 -0.03096 0.04030 26 1PZ -0.00280 0.01452 -0.01955 0.06230 0.02916 27 12 H 1S -0.00309 -0.07161 -0.07816 -0.40774 -0.02335 28 13 H 1S -0.00445 -0.03590 -0.10338 -0.25305 0.01881 29 14 C 1S -0.00714 -0.08893 0.09929 -0.47078 0.02678 30 1PX 0.01920 0.03847 -0.02258 0.13197 0.00502 31 1PY -0.00771 -0.02378 -0.06788 -0.03125 0.04021 32 1PZ 0.00273 -0.01451 -0.01959 -0.06234 -0.02917 33 15 H 1S 0.00436 0.03595 -0.10359 0.25299 -0.01887 34 16 H 1S 0.00313 0.07163 -0.07826 0.40772 0.02325 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09227 0.00163 0.10176 0.31166 2 1PX 0.12671 0.00444 -0.04617 -0.02346 3 1PY 0.14308 -0.02441 -0.01116 -0.08960 4 1PZ -0.22876 0.01064 0.05682 0.17355 5 2 H 1S 0.17210 -0.01649 -0.12828 -0.38431 6 3 H 1S -0.19904 0.02407 -0.06177 -0.10419 7 4 C 1S -0.29819 -0.01261 0.01755 0.06271 8 1PX -0.06827 0.01048 0.03855 0.19799 9 1PY -0.24336 0.02374 0.01482 0.05189 10 1PZ 0.12823 -0.01410 -0.02865 -0.26130 11 5 H 1S 0.39638 -0.01110 -0.05128 -0.28371 12 6 C 1S -0.29823 0.01270 0.01748 -0.06279 13 1PX -0.06787 -0.01012 0.03848 -0.19795 14 1PY 0.24355 0.02368 -0.01501 0.05223 15 1PZ 0.12822 0.01387 -0.02860 0.26134 16 7 H 1S 0.39642 0.01073 -0.05122 0.28382 17 8 C 1S 0.09248 -0.00068 0.10165 -0.31169 18 1PX 0.12651 -0.00485 -0.04615 0.02340 19 1PY -0.14334 -0.02437 0.01131 -0.08964 20 1PZ -0.22877 -0.01020 0.05689 -0.17363 21 9 H 1S 0.17198 0.01541 -0.12829 0.38440 22 10 H 1S -0.19926 -0.02471 -0.06160 0.10419 23 11 C 1S -0.04505 0.10613 -0.35968 -0.06470 24 1PX 0.00373 0.16424 0.05137 -0.01039 25 1PY -0.03315 -0.00665 -0.27296 -0.01612 26 1PZ 0.00750 -0.45098 0.04942 -0.00114 27 12 H 1S 0.04077 0.27243 0.33033 0.05587 28 13 H 1S 0.04560 -0.42481 0.37600 0.05660 29 14 C 1S -0.04493 -0.10907 -0.35877 0.06483 30 1PX 0.00379 -0.16375 0.05321 0.01034 31 1PY 0.03314 -0.00391 0.27294 -0.01624 32 1PZ 0.00740 0.45135 0.04556 0.00113 33 15 H 1S 0.04547 0.42783 0.37248 -0.05674 34 16 H 1S 0.04074 -0.26969 0.33254 -0.05600 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03117 0.98520 3 1PY 0.03051 0.00300 1.08813 4 1PZ 0.03545 -0.02442 -0.04792 1.07114 5 2 H 1S 0.55216 -0.24690 -0.30635 0.70775 0.85080 6 3 H 1S 0.55287 -0.07222 0.80679 -0.10559 -0.00634 7 4 C 1S 0.29853 0.33380 -0.25634 -0.27041 0.00167 8 1PX -0.36390 0.19699 0.34391 0.51643 0.02993 9 1PY 0.23910 0.30639 -0.06698 -0.18119 -0.00609 10 1PZ 0.25179 0.62756 -0.12821 0.07671 0.00069 11 5 H 1S -0.01270 -0.01419 0.00703 0.02012 0.07758 12 6 C 1S -0.00277 -0.00240 0.01311 -0.00890 -0.01653 13 1PX -0.00709 0.00219 0.01877 -0.01476 -0.03883 14 1PY -0.00748 -0.02564 0.01553 0.00070 -0.01705 15 1PZ -0.01580 -0.02080 0.00115 -0.01488 -0.03439 16 7 H 1S 0.03982 0.05909 -0.02672 -0.02001 0.00759 17 8 C 1S -0.03375 0.04141 0.02943 0.01850 0.00452 18 1PX 0.04137 -0.22933 -0.07206 -0.12789 -0.00085 19 1PY -0.02949 0.07246 0.02697 0.04468 0.01641 20 1PZ 0.01850 -0.12796 -0.04448 -0.11504 0.00241 21 9 H 1S 0.00452 -0.00087 -0.01640 0.00241 0.04882 22 10 H 1S 0.01343 -0.01323 -0.00995 -0.00218 0.00060 23 11 C 1S 0.01374 -0.10905 -0.04818 -0.06669 0.00530 24 1PX 0.13454 -0.39996 -0.14879 -0.22199 0.02221 25 1PY 0.01933 -0.08550 -0.01716 -0.04974 -0.00137 26 1PZ 0.04807 -0.17391 -0.05788 -0.09427 0.01233 27 12 H 1S -0.00043 -0.02492 -0.00038 -0.01253 0.00607 28 13 H 1S 0.00666 -0.01386 -0.00270 -0.01078 0.00106 29 14 C 1S -0.00427 -0.00868 0.00409 -0.01254 -0.00851 30 1PX -0.03244 0.00868 0.00738 -0.01813 -0.05381 31 1PY 0.00094 0.02250 0.01016 0.01456 0.00738 32 1PZ -0.01398 0.00304 0.00281 -0.00977 -0.01923 33 15 H 1S 0.00883 -0.03344 -0.01340 -0.01842 0.00253 34 16 H 1S 0.00896 -0.03439 -0.01414 -0.02078 0.00585 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX 0.01603 0.05280 1.00958 9 1PY -0.00253 0.02895 0.02691 0.99304 10 1PZ -0.00266 -0.03461 -0.00525 -0.02304 1.05069 11 5 H 1S -0.01991 0.56720 0.42575 0.37976 -0.56415 12 6 C 1S 0.04892 0.28490 0.01622 -0.48758 0.03087 13 1PX 0.00314 0.01695 0.36984 -0.01437 0.24245 14 1PY 0.06705 0.48755 0.01282 -0.64804 0.01631 15 1PZ 0.00972 0.03090 0.24244 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14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00767 0.05275 1.00953 14 1PY -0.01994 -0.02903 -0.02694 0.99312 15 1PZ -0.01000 -0.03462 -0.00520 0.02304 1.05072 16 7 H 1S -0.01510 0.56720 0.42518 -0.38036 -0.56417 17 8 C 1S 0.03982 0.29854 -0.36426 -0.23857 0.25178 18 1PX 0.05914 0.33418 0.19600 -0.30683 0.62772 19 1PY 0.02663 0.25588 -0.34437 -0.06603 0.12725 20 1PZ -0.02001 -0.27038 0.51668 0.18039 0.07676 21 9 H 1S 0.00759 0.00167 0.02994 0.00605 0.00068 22 10 H 1S -0.01274 -0.01343 0.01603 0.00250 -0.00267 23 11 C 1S 0.00421 -0.00625 0.03934 -0.00582 0.02949 24 1PX 0.02531 -0.01330 0.21619 -0.02338 0.17255 25 1PY 0.00140 -0.00011 0.02915 -0.00579 0.02449 26 1PZ 0.00861 -0.00548 0.08629 -0.01116 0.06741 27 12 H 1S 0.00015 0.00204 -0.00865 0.00212 -0.00719 28 13 H 1S 0.00670 0.00161 -0.00248 -0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 0.02101 -0.00431 0.02366 30 1PX 0.00330 -0.00221 -0.00769 -0.00048 -0.01322 31 1PY -0.00007 0.00068 -0.02388 0.00600 -0.02094 32 1PZ 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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 1.02275 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08813 4 1PZ 1.07114 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00958 9 1PY 0.99304 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00953 14 1PY 0.99312 15 1PZ 1.05072 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98517 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02282 25 1PY 1.02276 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02287 31 1PY 1.02275 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268446 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153882 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153932 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862496 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268417 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.856152 0.000000 0.000000 0.000000 14 C 0.000000 4.280352 0.000000 0.000000 15 H 0.000000 0.000000 0.856144 0.000000 16 H 0.000000 0.000000 0.000000 0.862556 Mulliken charges: 1 1 C -0.268446 2 H 0.149203 3 H 0.134660 4 C -0.153882 5 H 0.137501 6 C -0.153932 7 H 0.137504 8 C -0.268417 9 H 0.149203 10 H 0.134657 11 C -0.280298 12 H 0.137451 13 H 0.143848 14 C -0.280352 15 H 0.143856 16 H 0.137444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015417 4 C -0.016381 6 C -0.016428 8 C 0.015442 11 C 0.001001 14 C 0.000949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440470419976D+02 E-N=-2.461440933505D+02 KE=-2.102707626120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075204 2 O -0.952669 -0.971436 3 O -0.926219 -0.941262 4 O -0.805962 -0.818323 5 O -0.751840 -0.777569 6 O -0.656495 -0.680203 7 O -0.619261 -0.613088 8 O -0.588250 -0.586486 9 O -0.530473 -0.499587 10 O -0.512347 -0.489809 11 O -0.501746 -0.505153 12 O -0.462297 -0.453829 13 O -0.461044 -0.480582 14 O -0.440212 -0.447705 15 O -0.429247 -0.457712 16 O -0.327549 -0.360862 17 O -0.325328 -0.354728 18 V 0.017323 -0.260070 19 V 0.030667 -0.254565 20 V 0.098262 -0.218329 21 V 0.184948 -0.168041 22 V 0.193660 -0.188136 23 V 0.209703 -0.151705 24 V 0.210097 -0.237066 25 V 0.216295 -0.211591 26 V 0.218230 -0.178884 27 V 0.224918 -0.243712 28 V 0.229015 -0.244549 29 V 0.234959 -0.245856 30 V 0.238253 -0.189015 31 V 0.239730 -0.207079 32 V 0.244455 -0.201747 33 V 0.244618 -0.228607 34 V 0.249276 -0.209638 Total kinetic energy from orbitals=-2.102707626120D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C6H10|MWC14|01-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-4.8310974909,2.5 250024065,0.0131190112|H,-4.6157241568,2.0948215258,-0.9600237932|H,-4 .5052822138,3.5521558745,0.109840495|C,-5.8169486493,2.0130260617,0.83 14780205|H,-6.2729285116,2.6401969358,1.5970609738|C,-6.0965420988,0.6 299524326,0.8444933209|H,-6.7575252245,0.243087871,1.6196187474|C,-5.3 899397588,-0.2394675324,0.0391695886|H,-5.0278870714,0.0555483639,-0.9 407901418|H,-5.4882854232,-1.3105900614,0.1557101185|C,-3.1584528814,1 .4597258439,0.7477197939|H,-2.5472238136,1.8964789558,-0.032082083|H,- 3.1903537741,2.0379641965,1.6632701472|C,-3.4320463584,0.1053945394,0. 7601039353|H,-3.6824788015,-0.3990331544,1.685550213|H,-3.0412291319,- 0.5479518593,-0.0098663472||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 28602|RMSD=6.668e-009|RMSF=6.808e-006|Dipole=0.2037651,-0.0417437,-0.0 622048|PG=C01 [X(C6H10)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 13:48:12 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8310974909,2.5250024065,0.0131190112 H,0,-4.6157241568,2.0948215258,-0.9600237932 H,0,-4.5052822138,3.5521558745,0.109840495 C,0,-5.8169486493,2.0130260617,0.8314780205 H,0,-6.2729285116,2.6401969358,1.5970609738 C,0,-6.0965420988,0.6299524326,0.8444933209 H,0,-6.7575252245,0.243087871,1.6196187474 C,0,-5.3899397588,-0.2394675324,0.0391695886 H,0,-5.0278870714,0.0555483639,-0.9407901418 H,0,-5.4882854232,-1.3105900614,0.1557101185 C,0,-3.1584528814,1.4597258439,0.7477197939 H,0,-2.5472238136,1.8964789558,-0.032082083 H,0,-3.1903537741,2.0379641965,1.6632701472 C,0,-3.4320463584,0.1053945394,0.7601039353 H,0,-3.6824788015,-0.3990331544,1.685550213 H,0,-3.0412291319,-0.5479518593,-0.0098663472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3331 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2758 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1147 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3329 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3663 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7632 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9591 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.0634 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.915 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 81.335 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1415 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7125 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.342 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3414 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.714 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1406 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7659 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9583 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9276 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3661 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.0571 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 89.6062 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.0806 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8917 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 117.0592 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.6092 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2026 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9027 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6481 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8835 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.0727 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.6188 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6187 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 117.0493 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 73.4741 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6516 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9023 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2011 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) 79.3526 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -122.7384 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -156.9553 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 33.4825 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.6955 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -170.2578 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 109.9306 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -59.6316 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -60.1239 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 54.0787 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 176.9406 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 175.0299 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) -70.7675 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 52.0945 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) -123.3367 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7467 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0014 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7447 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4811 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.254 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.6271 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9575 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6926 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9343 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0521 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 70.8083 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -174.9906 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -176.8999 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) -54.0395 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) 60.1616 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) -0.0246 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 26.1506 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) -102.4929 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) 101.9939 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -26.1886 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) -0.0134 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) -128.6569 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) 75.8299 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) -102.0331 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -75.8579 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.4986 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0146 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 102.4575 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 128.6327 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0108 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5239 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.831097 2.525002 0.013119 2 1 0 -4.615724 2.094822 -0.960024 3 1 0 -4.505282 3.552156 0.109840 4 6 0 -5.816949 2.013026 0.831478 5 1 0 -6.272929 2.640197 1.597061 6 6 0 -6.096542 0.629952 0.844493 7 1 0 -6.757525 0.243088 1.619619 8 6 0 -5.389940 -0.239468 0.039170 9 1 0 -5.027887 0.055548 -0.940790 10 1 0 -5.488285 -1.310590 0.155710 11 6 0 -3.158453 1.459726 0.747720 12 1 0 -2.547224 1.896479 -0.032082 13 1 0 -3.190354 2.037964 1.663270 14 6 0 -3.432046 0.105395 0.760104 15 1 0 -3.682479 -0.399033 1.685550 16 1 0 -3.041229 -0.547952 -0.009866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.081922 1.811251 0.000000 4 C 1.379759 2.158497 2.147126 0.000000 5 H 2.144999 3.095552 2.483559 1.089669 0.000000 6 C 2.425644 2.755893 3.407506 1.411111 2.153730 7 H 3.391032 3.830246 4.278079 2.153725 2.445705 8 C 2.820510 2.654563 3.894101 2.425658 3.391041 9 H 2.654595 2.080597 3.688252 2.755952 3.830303 10 H 3.894098 3.688232 4.961320 3.407507 4.278069 11 C 2.114756 2.333104 2.568872 2.716755 3.437274 12 H 2.369212 2.275766 2.568151 3.383847 4.133775 13 H 2.377445 2.986065 2.536722 2.755268 3.141550 14 C 2.893066 2.884051 3.668084 3.054818 3.898247 15 H 3.558979 3.753574 4.332639 3.332181 3.994394 16 H 3.556291 3.219640 4.355303 3.869249 4.815640 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379755 2.144987 0.000000 9 H 2.158518 3.095563 1.085559 0.000000 10 H 2.147115 2.483528 1.081923 1.811246 0.000000 11 C 3.054547 3.897915 2.892894 2.884019 3.667867 12 H 3.869126 4.815439 3.556456 3.220010 4.355502 13 H 3.331490 3.993520 3.558451 3.753349 4.331979 14 C 2.716951 3.437519 2.114716 2.332859 2.568740 15 H 2.755701 3.142066 2.377279 2.985705 2.536195 16 H 3.384129 4.134226 2.369390 2.275443 2.568485 11 12 13 14 15 11 C 0.000000 12 H 1.082795 0.000000 13 H 1.083333 1.818751 0.000000 14 C 1.381745 2.149059 2.146847 0.000000 15 H 2.146885 3.083576 2.486290 1.083335 0.000000 16 H 2.149057 2.493948 3.083599 1.082799 1.818740 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 0.380723 1.409981 0.509805 2 1 0 0.065120 1.040202 1.480426 3 1 0 0.267801 2.480478 0.401003 4 6 0 1.260715 0.704657 -0.285097 5 1 0 1.847225 1.221542 -1.044184 6 6 0 1.259651 -0.706453 -0.285143 7 1 0 1.845394 -1.224163 -1.044264 8 6 0 0.378592 -1.410529 0.509676 9 1 0 0.063470 -1.040394 1.480313 10 1 0 0.264044 -2.480840 0.400731 11 6 0 -1.455834 0.691917 -0.254155 12 1 0 -1.982990 1.248664 0.510426 13 1 0 -1.291652 1.243807 -1.171799 14 6 0 -1.457069 -0.689828 -0.253843 15 1 0 -1.294052 -1.242482 -1.171239 16 1 0 -1.985028 -1.245283 0.511129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990928 3.8662572 2.4557002 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.719462782595 2.664477068904 0.963391058271 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 H2 Shell 2 S 6 bf 5 - 5 0.123058055289 1.965697298917 2.797600184615 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 H3 Shell 3 S 6 bf 6 - 6 0.506071074748 4.687424851683 0.757785446816 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 C4 Shell 4 SP 6 bf 7 - 10 2.382405357924 1.331609266055 -0.538754777504 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 11 - 11 3.490750274274 2.308379459865 -1.973221958048 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 C6 Shell 6 SP 6 bf 12 - 15 2.380394902170 -1.335003511564 -0.538842023053 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 H7 Shell 7 S 6 bf 16 - 16 3.487288481893 -2.313332568655 -1.973372640382 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 C8 Shell 8 SP 6 bf 17 - 20 0.715435341141 -2.665513092298 0.963148890883 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 H9 Shell 9 S 6 bf 21 - 21 0.119940360254 -1.966059688719 2.797386543531 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 0.498971604083 -4.688108737523 0.757271732061 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 -2.751127629917 1.307533384040 -0.480283189300 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 -3.747307993966 2.359633534293 0.964565551298 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 -2.440869050393 2.350455117396 -2.214379570311 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 -2.753460653219 -1.303585686519 -0.479694689524 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 -2.445403921247 -2.347950357472 -2.213320096403 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 -3.751159489101 -2.353243481497 0.965893188184 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 144.0470419976 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: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 1 161027\reaction-ts-jmol.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) = 0.112860189522 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.17D-08 Max=2.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.95D-09 Max=3.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08940 -0.47056 0.36870 0.04129 2 1PX 0.04140 -0.11779 -0.05602 -0.05839 0.16475 3 1PY -0.09849 0.03990 -0.01109 0.08499 -0.02321 4 1PZ -0.05786 0.03547 0.05757 0.12103 -0.05067 5 2 H 1S 0.16152 -0.00781 -0.17523 0.23629 -0.03395 6 3 H 1S 0.12145 -0.01633 -0.22679 0.21653 -0.00738 7 4 C 1S 0.42078 -0.30404 -0.28780 -0.26960 0.18322 8 1PX -0.08923 -0.01578 0.08295 -0.14972 0.01616 9 1PY -0.06845 0.06941 -0.20473 0.20408 0.12108 10 1PZ 0.05900 -0.01163 -0.06471 0.17741 0.00869 11 5 H 1S 0.13873 -0.12363 -0.13517 -0.18305 0.11913 12 6 C 1S 0.42078 -0.30396 0.28789 -0.26965 -0.18313 13 1PX -0.08913 -0.01591 -0.08326 -0.15003 -0.01589 14 1PY 0.06858 -0.06944 -0.20459 -0.20383 0.12118 15 1PZ 0.05901 -0.01161 0.06470 0.17738 -0.00873 16 7 H 1S 0.13872 -0.12360 0.13521 -0.18307 -0.11906 17 8 C 1S 0.34936 -0.08924 0.47060 0.36866 -0.04139 18 1PX 0.04154 -0.11785 0.05604 -0.05855 -0.16478 19 1PY 0.09843 -0.03973 -0.01116 -0.08491 -0.02295 20 1PZ -0.05785 0.03546 -0.05757 0.12103 0.05068 21 9 H 1S 0.16152 -0.00773 0.17525 0.23629 0.03393 22 10 H 1S 0.12145 -0.01625 0.22681 0.21651 0.00733 23 11 C 1S 0.27704 0.50617 -0.11943 -0.12803 -0.40900 24 1PX 0.04587 -0.04500 -0.03287 0.05744 0.03671 25 1PY -0.06289 -0.14400 -0.08511 0.08306 -0.27848 26 1PZ 0.01257 -0.00507 -0.01092 0.06218 0.00326 27 12 H 1S 0.11320 0.21067 -0.07936 -0.01907 -0.28971 28 13 H 1S 0.11893 0.19662 -0.08210 -0.05945 -0.27195 29 14 C 1S 0.27703 0.50622 0.11926 -0.12792 0.40902 30 1PX 0.04598 -0.04472 0.03277 0.05731 -0.03721 31 1PY 0.06282 0.14404 -0.08521 -0.08321 -0.27842 32 1PZ 0.01254 -0.00513 0.01093 0.06220 -0.00314 33 15 H 1S 0.11891 0.19666 0.08204 -0.05936 0.27198 34 16 H 1S 0.11320 0.21070 0.07927 -0.01900 0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23979 0.06011 -0.00926 -0.00420 -0.02876 2 1PX -0.14979 0.01571 -0.08303 -0.24080 0.00967 3 1PY 0.11926 0.34623 0.09877 0.04830 -0.04909 4 1PZ 0.25308 -0.15532 0.15879 0.30691 -0.14786 5 2 H 1S 0.24395 -0.14802 0.10459 0.23690 -0.10527 6 3 H 1S 0.18740 0.26315 0.05770 0.03525 -0.03391 7 4 C 1S -0.28060 0.00136 0.02507 -0.01990 0.01976 8 1PX -0.07055 0.13045 0.20761 0.18626 -0.14034 9 1PY -0.16662 0.29713 -0.03818 -0.28625 -0.05523 10 1PZ 0.11741 -0.23166 -0.13233 -0.16009 0.07088 11 5 H 1S -0.25962 0.24392 0.13831 0.04719 -0.10228 12 6 C 1S 0.28063 0.00139 0.02504 -0.01989 0.01979 13 1PX 0.07034 0.13001 0.20765 0.18673 -0.14017 14 1PY -0.16665 -0.29732 0.03789 0.28596 0.05542 15 1PZ -0.11741 -0.23170 -0.13226 -0.16012 0.07082 16 7 H 1S 0.25962 0.24395 0.13825 0.04724 -0.10220 17 8 C 1S -0.23981 0.06007 -0.00919 -0.00423 -0.02879 18 1PX 0.14998 0.01520 -0.08315 -0.24091 0.00976 19 1PY 0.11909 -0.34622 -0.09863 -0.04805 0.04900 20 1PZ -0.25301 -0.15540 0.15889 0.30685 -0.14780 21 9 H 1S -0.24393 -0.14807 0.10469 0.23685 -0.10526 22 10 H 1S -0.18743 0.26312 0.05769 0.03529 -0.03386 23 11 C 1S -0.14375 0.01032 -0.00302 -0.02071 -0.02209 24 1PX 0.03170 -0.00553 -0.20021 0.10997 -0.11521 25 1PY -0.09369 0.09570 0.04494 0.19061 0.56150 26 1PZ 0.04979 -0.13623 0.42616 -0.22208 0.02977 27 12 H 1S -0.07760 -0.02113 0.28218 -0.07455 0.25521 28 13 H 1S -0.12476 0.11908 -0.24208 0.19874 0.17006 29 14 C 1S 0.14378 0.01035 -0.00307 -0.02075 -0.02208 30 1PX -0.03196 -0.00570 -0.20023 0.10964 -0.11621 31 1PY -0.09359 -0.09577 -0.04436 -0.19088 -0.56129 32 1PZ -0.04964 -0.13624 0.42621 -0.22200 0.03000 33 15 H 1S 0.12468 0.11914 -0.24211 0.19872 0.17011 34 16 H 1S 0.07767 -0.02116 0.28215 -0.07460 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44021 -0.42925 1 1 C 1S -0.05074 -0.00722 0.05265 -0.00574 0.01051 2 1PX -0.08718 0.31252 0.11488 -0.07465 0.10588 3 1PY 0.48475 -0.04668 0.01111 -0.32989 0.05658 4 1PZ -0.11760 0.22723 -0.29396 0.03756 -0.23672 5 2 H 1S -0.18668 0.09196 -0.20014 0.15866 -0.18438 6 3 H 1S 0.34735 -0.08519 0.05345 -0.26973 0.06237 7 4 C 1S -0.06367 0.02331 -0.06552 -0.04694 -0.02030 8 1PX 0.14275 0.28564 -0.25020 -0.04198 -0.14715 9 1PY 0.00393 0.18480 -0.02445 0.38706 0.00572 10 1PZ -0.20137 0.27540 0.20762 -0.19862 0.13741 11 5 H 1S 0.12694 0.05546 -0.27237 0.22264 -0.16173 12 6 C 1S 0.06367 0.02285 0.06564 -0.04699 0.02025 13 1PX -0.14278 0.28361 0.25217 -0.04288 0.14710 14 1PY 0.00418 -0.18506 -0.02636 -0.38698 0.00505 15 1PZ 0.20135 0.27684 -0.20581 -0.19836 -0.13767 16 7 H 1S -0.12696 0.05356 0.27290 0.22229 0.16200 17 8 C 1S 0.05073 -0.00683 -0.05271 -0.00572 -0.01051 18 1PX 0.08786 0.31337 -0.11269 -0.07395 -0.10595 19 1PY 0.48461 0.04613 0.01172 0.32992 0.05717 20 1PZ 0.11765 0.22522 0.29558 0.03711 0.23675 21 9 H 1S 0.18668 0.09059 0.20086 0.15830 0.18458 22 10 H 1S -0.34735 -0.08483 -0.05418 -0.26962 -0.06273 23 11 C 1S -0.02237 0.01004 0.00112 -0.00357 0.00032 24 1PX 0.00030 -0.30361 0.11821 0.16863 -0.15845 25 1PY -0.00348 0.03439 0.00180 0.10852 0.00120 26 1PZ -0.04549 -0.18861 -0.27039 0.04915 0.37584 27 12 H 1S -0.03497 0.02574 -0.20533 0.00872 0.28239 28 13 H 1S 0.02450 0.09099 0.20006 0.03142 -0.27948 29 14 C 1S 0.02236 0.01003 -0.00104 -0.00357 -0.00033 30 1PX -0.00025 -0.30284 -0.12009 0.16832 0.15861 31 1PY -0.00359 -0.03394 0.00187 -0.10880 0.00072 32 1PZ 0.04540 -0.19045 0.26912 0.04948 -0.37582 33 15 H 1S -0.02440 0.09239 -0.19940 0.03119 0.27947 34 16 H 1S 0.03496 0.02427 0.20548 0.00896 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05758 -0.04442 -0.08130 -0.01820 -0.04926 2 1PX 0.46819 0.03487 0.47996 -0.03024 0.34804 3 1PY 0.15977 0.03809 0.14435 0.00644 0.09796 4 1PZ 0.26428 -0.04269 0.28358 -0.02151 0.17986 5 2 H 1S -0.00671 -0.09702 0.01204 -0.07275 0.01736 6 3 H 1S 0.04134 0.00869 0.00709 -0.00185 -0.02129 7 4 C 1S -0.00048 0.00636 -0.00425 0.01676 -0.05369 8 1PX 0.20688 0.34169 -0.22895 0.34369 -0.30369 9 1PY 0.03514 0.02154 -0.04718 0.00901 -0.00264 10 1PZ 0.25435 0.29640 -0.20902 0.29249 -0.29850 11 5 H 1S -0.05376 -0.00660 -0.03356 -0.01097 0.00100 12 6 C 1S 0.00050 0.00637 -0.00425 -0.01678 0.05368 13 1PX -0.20630 0.34197 -0.22886 -0.34363 0.30371 14 1PY 0.03543 -0.02214 0.04753 0.00955 -0.00312 15 1PZ -0.25388 0.29683 -0.20900 -0.29248 0.29852 16 7 H 1S 0.05374 -0.00670 -0.03356 0.01098 -0.00099 17 8 C 1S 0.05749 -0.04451 -0.08129 0.01821 0.04926 18 1PX -0.46787 0.03556 0.47972 0.03023 -0.34793 19 1PY 0.16044 -0.03839 -0.14510 0.00640 0.09852 20 1PZ -0.26436 -0.04231 0.28357 0.02151 -0.17988 21 9 H 1S 0.00655 -0.09706 0.01203 0.07276 -0.01734 22 10 H 1S -0.04133 0.00875 0.00708 0.00186 0.02131 23 11 C 1S 0.02560 0.07512 0.04537 0.07013 0.05849 24 1PX -0.21758 0.47753 0.21416 0.48720 0.34849 25 1PY 0.02297 0.09962 0.04198 0.06992 0.05605 26 1PZ -0.10879 0.18590 0.09090 0.19702 0.14650 27 12 H 1S 0.05224 0.01006 0.04857 -0.04309 0.00077 28 13 H 1S 0.07567 0.02342 0.04271 -0.03126 -0.00195 29 14 C 1S -0.02549 0.07514 0.04535 -0.07012 -0.05849 30 1PX 0.21837 0.47708 0.21407 -0.48710 -0.34846 31 1PY 0.02243 -0.10041 -0.04233 0.07068 0.05660 32 1PZ 0.10910 0.18565 0.09081 -0.19697 -0.14644 33 15 H 1S -0.07567 0.02359 0.04276 0.03130 0.00197 34 16 H 1S -0.05215 0.01010 0.04853 0.04304 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03955 -0.14401 0.02911 -0.01880 -0.14542 2 1PX -0.12989 -0.22010 0.00103 -0.00919 -0.10921 3 1PY 0.22601 0.08939 0.00212 0.03994 0.40412 4 1PZ 0.02705 0.31196 0.00545 -0.01826 -0.07974 5 2 H 1S 0.07518 -0.20592 -0.01937 0.03865 0.28595 6 3 H 1S -0.24692 0.04560 -0.02671 -0.02808 -0.29821 7 4 C 1S -0.14341 0.07215 0.00634 0.02408 0.24215 8 1PX -0.05672 -0.29663 -0.00668 -0.00116 -0.07227 9 1PY 0.56928 0.06244 -0.03694 0.01740 0.15075 10 1PZ 0.04742 0.29523 -0.00630 0.00462 0.06979 11 5 H 1S -0.11074 0.31077 0.01445 -0.02082 -0.16612 12 6 C 1S 0.14343 0.07211 -0.00613 0.02406 0.24182 13 1PX 0.05754 -0.29669 0.00654 -0.00117 -0.07231 14 1PY 0.56919 -0.06207 -0.03710 -0.01704 -0.15065 15 1PZ -0.04734 0.29519 0.00640 0.00453 0.06966 16 7 H 1S 0.11077 0.31075 -0.01455 -0.02068 -0.16604 17 8 C 1S 0.03953 -0.14399 -0.02930 -0.01849 -0.14525 18 1PX 0.13020 -0.22023 -0.00113 -0.00919 -0.10962 19 1PY 0.22580 -0.08912 0.00175 -0.03995 -0.40390 20 1PZ -0.02698 0.31190 -0.00554 -0.01832 -0.08006 21 9 H 1S -0.07519 -0.20587 0.01968 0.03854 0.28611 22 10 H 1S 0.24692 0.04555 0.02646 -0.02836 -0.29833 23 11 C 1S -0.01087 0.00310 -0.20526 -0.02403 -0.01618 24 1PX -0.00022 0.01145 -0.06686 0.17251 -0.00049 25 1PY 0.02358 0.00178 0.62745 -0.02426 -0.01617 26 1PZ -0.00049 -0.00453 -0.02792 -0.39914 0.04768 27 12 H 1S -0.00908 0.00541 -0.16369 0.41311 -0.02795 28 13 H 1S -0.00328 -0.00744 -0.16827 -0.36500 0.06328 29 14 C 1S 0.01087 0.00307 0.20505 -0.02579 -0.01619 30 1PX 0.00027 0.01141 0.06949 0.17182 -0.00047 31 1PY 0.02359 -0.00193 0.62752 0.01832 0.01621 32 1PZ 0.00049 -0.00453 0.02415 -0.39948 0.04765 33 15 H 1S 0.00330 -0.00748 0.16508 -0.36650 0.06328 34 16 H 1S 0.00908 0.00535 0.16727 0.41169 -0.02795 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21326 0.16687 0.39970 0.00843 -0.18664 2 1PX 0.23188 -0.01934 -0.04573 0.01074 0.05058 3 1PY -0.03868 -0.11582 0.14265 0.01544 -0.36981 4 1PZ -0.34151 0.15110 0.14485 0.01123 0.00781 5 2 H 1S 0.20163 -0.31407 -0.32128 0.00294 0.02467 6 3 H 1S -0.14865 0.00139 -0.38441 -0.00028 0.43429 7 4 C 1S -0.35210 -0.34035 -0.00633 0.07373 -0.15133 8 1PX 0.24857 -0.13154 0.05826 0.04249 0.07885 9 1PY -0.03134 0.05537 -0.03323 0.00465 0.28446 10 1PZ -0.17391 0.15564 -0.08052 -0.07033 -0.10166 11 5 H 1S 0.04816 0.39983 -0.05171 -0.11412 -0.11036 12 6 C 1S 0.35226 0.34031 -0.00626 -0.07380 0.15145 13 1PX -0.24873 0.13161 0.05836 -0.04249 -0.07840 14 1PY -0.03108 0.05522 0.03316 0.00477 0.28447 15 1PZ 0.17401 -0.15561 -0.08056 0.07033 0.10164 16 7 H 1S -0.04819 -0.39977 -0.05182 0.11420 0.11021 17 8 C 1S -0.21338 -0.16692 0.39967 -0.00824 0.18658 18 1PX -0.23203 0.01921 -0.04595 -0.01073 -0.05119 19 1PY -0.03876 -0.11586 -0.14261 0.01538 -0.36969 20 1PZ 0.34143 -0.15119 0.14479 -0.01119 -0.00777 21 9 H 1S -0.20137 0.31418 -0.32121 -0.00307 -0.02472 22 10 H 1S 0.14837 -0.00140 -0.38439 0.00009 -0.43421 23 11 C 1S 0.00716 0.08889 0.09907 0.47083 -0.02669 24 1PX -0.01918 -0.03851 -0.02243 -0.13205 -0.00497 25 1PY -0.00767 -0.02374 0.06792 -0.03096 0.04030 26 1PZ -0.00280 0.01452 -0.01955 0.06230 0.02916 27 12 H 1S -0.00309 -0.07161 -0.07816 -0.40774 -0.02335 28 13 H 1S -0.00445 -0.03590 -0.10338 -0.25305 0.01881 29 14 C 1S -0.00714 -0.08893 0.09929 -0.47078 0.02678 30 1PX 0.01920 0.03847 -0.02258 0.13197 0.00502 31 1PY -0.00771 -0.02378 -0.06788 -0.03125 0.04021 32 1PZ 0.00273 -0.01451 -0.01959 -0.06234 -0.02917 33 15 H 1S 0.00436 0.03595 -0.10359 0.25299 -0.01887 34 16 H 1S 0.00313 0.07163 -0.07826 0.40772 0.02325 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09227 0.00163 0.10176 0.31166 2 1PX 0.12671 0.00444 -0.04617 -0.02346 3 1PY 0.14308 -0.02441 -0.01116 -0.08960 4 1PZ -0.22876 0.01064 0.05682 0.17355 5 2 H 1S 0.17210 -0.01649 -0.12828 -0.38431 6 3 H 1S -0.19904 0.02407 -0.06177 -0.10419 7 4 C 1S -0.29819 -0.01261 0.01755 0.06271 8 1PX -0.06827 0.01048 0.03855 0.19799 9 1PY -0.24336 0.02374 0.01482 0.05189 10 1PZ 0.12823 -0.01410 -0.02865 -0.26130 11 5 H 1S 0.39638 -0.01110 -0.05128 -0.28371 12 6 C 1S -0.29823 0.01270 0.01748 -0.06279 13 1PX -0.06787 -0.01012 0.03848 -0.19795 14 1PY 0.24355 0.02368 -0.01501 0.05223 15 1PZ 0.12822 0.01387 -0.02860 0.26134 16 7 H 1S 0.39642 0.01073 -0.05122 0.28382 17 8 C 1S 0.09248 -0.00068 0.10165 -0.31169 18 1PX 0.12651 -0.00485 -0.04615 0.02340 19 1PY -0.14334 -0.02437 0.01131 -0.08964 20 1PZ -0.22877 -0.01020 0.05689 -0.17363 21 9 H 1S 0.17198 0.01541 -0.12829 0.38440 22 10 H 1S -0.19926 -0.02471 -0.06160 0.10419 23 11 C 1S -0.04505 0.10613 -0.35968 -0.06470 24 1PX 0.00373 0.16424 0.05137 -0.01039 25 1PY -0.03315 -0.00665 -0.27296 -0.01612 26 1PZ 0.00750 -0.45098 0.04942 -0.00114 27 12 H 1S 0.04077 0.27244 0.33033 0.05587 28 13 H 1S 0.04560 -0.42481 0.37600 0.05660 29 14 C 1S -0.04493 -0.10907 -0.35877 0.06483 30 1PX 0.00379 -0.16375 0.05321 0.01034 31 1PY 0.03314 -0.00391 0.27294 -0.01624 32 1PZ 0.00740 0.45135 0.04556 0.00113 33 15 H 1S 0.04547 0.42783 0.37248 -0.05674 34 16 H 1S 0.04074 -0.26969 0.33254 -0.05600 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03117 0.98520 3 1PY 0.03051 0.00300 1.08813 4 1PZ 0.03545 -0.02442 -0.04792 1.07114 5 2 H 1S 0.55216 -0.24690 -0.30635 0.70775 0.85080 6 3 H 1S 0.55287 -0.07222 0.80679 -0.10559 -0.00634 7 4 C 1S 0.29853 0.33380 -0.25634 -0.27041 0.00167 8 1PX -0.36390 0.19699 0.34391 0.51643 0.02993 9 1PY 0.23910 0.30639 -0.06698 -0.18119 -0.00609 10 1PZ 0.25179 0.62756 -0.12821 0.07671 0.00069 11 5 H 1S -0.01270 -0.01419 0.00703 0.02012 0.07758 12 6 C 1S -0.00277 -0.00240 0.01311 -0.00890 -0.01653 13 1PX -0.00709 0.00219 0.01877 -0.01476 -0.03883 14 1PY -0.00748 -0.02564 0.01553 0.00070 -0.01705 15 1PZ -0.01580 -0.02080 0.00115 -0.01488 -0.03439 16 7 H 1S 0.03982 0.05909 -0.02672 -0.02001 0.00759 17 8 C 1S -0.03375 0.04141 0.02943 0.01850 0.00452 18 1PX 0.04137 -0.22933 -0.07206 -0.12789 -0.00085 19 1PY -0.02949 0.07246 0.02697 0.04468 0.01641 20 1PZ 0.01850 -0.12796 -0.04448 -0.11504 0.00241 21 9 H 1S 0.00452 -0.00087 -0.01640 0.00241 0.04882 22 10 H 1S 0.01343 -0.01323 -0.00995 -0.00218 0.00060 23 11 C 1S 0.01374 -0.10905 -0.04818 -0.06669 0.00530 24 1PX 0.13454 -0.39996 -0.14879 -0.22199 0.02221 25 1PY 0.01933 -0.08550 -0.01716 -0.04974 -0.00137 26 1PZ 0.04807 -0.17391 -0.05788 -0.09427 0.01233 27 12 H 1S -0.00043 -0.02492 -0.00038 -0.01253 0.00607 28 13 H 1S 0.00666 -0.01386 -0.00270 -0.01078 0.00106 29 14 C 1S -0.00427 -0.00868 0.00409 -0.01254 -0.00851 30 1PX -0.03244 0.00868 0.00738 -0.01813 -0.05381 31 1PY 0.00094 0.02250 0.01016 0.01456 0.00738 32 1PZ -0.01398 0.00304 0.00281 -0.00977 -0.01923 33 15 H 1S 0.00883 -0.03344 -0.01340 -0.01842 0.00253 34 16 H 1S 0.00896 -0.03439 -0.01414 -0.02078 0.00585 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX 0.01603 0.05280 1.00958 9 1PY -0.00253 0.02895 0.02691 0.99304 10 1PZ -0.00266 -0.03461 -0.00525 -0.02304 1.05069 11 5 H 1S -0.01991 0.56720 0.42575 0.37976 -0.56415 12 6 C 1S 0.04892 0.28490 0.01622 -0.48758 0.03087 13 1PX 0.00314 0.01695 0.36984 -0.01437 0.24245 14 1PY 0.06705 0.48755 0.01282 -0.64804 0.01631 15 1PZ 0.00972 0.03090 0.24244 -0.01674 0.31144 16 7 H 1S -0.01274 -0.01954 -0.00765 0.01995 -0.01000 17 8 C 1S 0.01343 -0.00276 -0.00708 0.00749 -0.01580 18 1PX -0.01321 -0.00242 0.00221 0.02567 -0.02079 19 1PY 0.00997 -0.01311 -0.01875 0.01552 -0.00112 20 1PZ -0.00218 -0.00890 -0.01477 -0.00068 -0.01488 21 9 H 1S 0.00060 -0.01652 -0.03881 0.01711 -0.03439 22 10 H 1S 0.00219 0.04892 0.00304 -0.06705 0.00971 23 11 C 1S -0.00498 -0.00181 0.02101 0.00427 0.02366 24 1PX -0.00256 -0.00220 -0.00771 0.00049 -0.01322 25 1PY 0.00106 -0.00068 0.02389 0.00597 0.02096 26 1PZ -0.00025 0.00572 0.00274 0.00784 0.00325 27 12 H 1S 0.00681 0.00801 0.03164 0.00792 0.03354 28 13 H 1S 0.00618 0.00072 0.02821 0.00426 0.02076 29 14 C 1S 0.00903 -0.00625 0.03934 0.00576 0.02948 30 1PX -0.00542 -0.01331 0.21620 0.02304 0.17251 31 1PY 0.01367 0.00014 -0.02950 -0.00578 -0.02476 32 1PZ -0.00214 -0.00548 0.08628 0.01102 0.06738 33 15 H 1S -0.00233 0.00161 -0.00247 0.00099 -0.00103 34 16 H 1S -0.00197 0.00203 -0.00866 -0.00211 -0.00719 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00767 0.05275 1.00953 14 1PY -0.01994 -0.02903 -0.02694 0.99312 15 1PZ -0.01000 -0.03462 -0.00520 0.02304 1.05072 16 7 H 1S -0.01510 0.56720 0.42518 -0.38036 -0.56417 17 8 C 1S 0.03982 0.29854 -0.36426 -0.23857 0.25178 18 1PX 0.05914 0.33418 0.19600 -0.30683 0.62772 19 1PY 0.02663 0.25588 -0.34437 -0.06603 0.12725 20 1PZ -0.02001 -0.27038 0.51668 0.18039 0.07676 21 9 H 1S 0.00759 0.00167 0.02994 0.00605 0.00068 22 10 H 1S -0.01274 -0.01343 0.01603 0.00250 -0.00267 23 11 C 1S 0.00421 -0.00625 0.03934 -0.00582 0.02949 24 1PX 0.02531 -0.01330 0.21619 -0.02338 0.17255 25 1PY 0.00140 -0.00011 0.02915 -0.00579 0.02449 26 1PZ 0.00861 -0.00548 0.08629 -0.01116 0.06741 27 12 H 1S 0.00015 0.00204 -0.00865 0.00212 -0.00719 28 13 H 1S 0.00670 0.00161 -0.00248 -0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 0.02101 -0.00431 0.02366 30 1PX 0.00330 -0.00221 -0.00769 -0.00048 -0.01322 31 1PY -0.00007 0.00068 -0.02388 0.00600 -0.02094 32 1PZ 0.00161 0.00571 0.00272 -0.00784 0.00324 33 15 H 1S 0.00308 0.00072 0.02825 -0.00431 0.02080 34 16 H 1S 0.00247 0.00802 0.03159 -0.00797 0.03351 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01419 -0.03120 0.98517 19 1PY -0.00701 -0.03047 -0.00284 1.08813 20 1PZ 0.02011 0.03545 -0.02434 0.04795 1.07116 21 9 H 1S 0.07758 0.55216 -0.24646 0.30663 0.70778 22 10 H 1S -0.01992 0.55286 -0.07343 -0.80667 -0.10569 23 11 C 1S 0.00346 -0.00427 -0.00869 -0.00407 -0.01254 24 1PX 0.00330 -0.03245 0.00864 -0.00736 -0.01818 25 1PY 0.00006 -0.00090 -0.02249 0.01020 -0.01454 26 1PZ 0.00161 -0.01397 0.00301 -0.00281 -0.00980 27 12 H 1S 0.00247 0.00898 -0.03441 0.01422 -0.02081 28 13 H 1S 0.00308 0.00881 -0.03338 0.01343 -0.01840 29 14 C 1S 0.00421 0.01374 -0.10898 0.04835 -0.06668 30 1PX 0.02531 0.13452 -0.39966 0.14940 -0.22190 31 1PY -0.00144 -0.01954 0.08611 -0.01753 0.05008 32 1PZ 0.00860 0.04803 -0.17373 0.05809 -0.09422 33 15 H 1S 0.00669 0.00666 -0.01390 0.00272 -0.01080 34 16 H 1S 0.00014 -0.00044 -0.02488 0.00042 -0.01252 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00635 0.86534 23 11 C 1S -0.00851 0.00903 1.11900 24 1PX -0.05384 -0.00545 -0.01105 1.02282 25 1PY -0.00730 -0.01366 0.05838 -0.00966 1.02276 26 1PZ -0.01925 -0.00214 -0.00608 -0.03904 -0.00810 27 12 H 1S 0.00585 -0.00197 0.55473 -0.38356 0.39908 28 13 H 1S 0.00253 -0.00232 0.55444 0.14472 0.39623 29 14 C 1S 0.00531 -0.00498 0.30558 0.07354 -0.49438 30 1PX 0.02223 -0.00256 0.07443 0.66166 0.05069 31 1PY 0.00133 -0.00106 0.49426 -0.05289 -0.64641 32 1PZ 0.01235 -0.00024 0.03016 0.22468 0.02009 33 15 H 1S 0.00105 0.00619 -0.00745 -0.01684 0.01204 34 16 H 1S 0.00609 0.00681 -0.00971 -0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59503 0.86255 28 13 H 1S -0.69522 -0.01058 0.85615 29 14 C 1S 0.03040 -0.00972 -0.00744 1.11900 30 1PX 0.22471 -0.01905 -0.01685 -0.01116 1.02287 31 1PY -0.02010 -0.01499 -0.01201 -0.05836 0.00963 32 1PZ 0.19351 -0.01896 0.00265 -0.00606 -0.03899 33 15 H 1S 0.00264 0.07691 -0.02617 0.55444 0.14390 34 16 H 1S -0.01897 -0.02606 0.07693 0.55472 -0.38415 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00820 1.11573 33 15 H 1S -0.39682 -0.69504 0.85614 34 16 H 1S -0.39811 0.59531 -0.01058 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07114 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00958 9 1PY 0.00000 0.00000 0.00000 0.99304 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00953 14 1PY 0.00000 0.00000 0.00000 0.99312 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98517 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 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 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 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 1.02275 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08813 4 1PZ 1.07114 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00958 9 1PY 0.99304 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00953 14 1PY 0.99312 15 1PZ 1.05072 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98517 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02282 25 1PY 1.02276 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02287 31 1PY 1.02275 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268446 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153882 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153932 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862496 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268417 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.856152 0.000000 0.000000 0.000000 14 C 0.000000 4.280352 0.000000 0.000000 15 H 0.000000 0.000000 0.856144 0.000000 16 H 0.000000 0.000000 0.000000 0.862556 Mulliken charges: 1 1 C -0.268446 2 H 0.149203 3 H 0.134660 4 C -0.153882 5 H 0.137501 6 C -0.153932 7 H 0.137504 8 C -0.268417 9 H 0.149203 10 H 0.134657 11 C -0.280298 12 H 0.137451 13 H 0.143848 14 C -0.280352 15 H 0.143856 16 H 0.137444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015417 4 C -0.016381 6 C -0.016428 8 C 0.015442 11 C 0.001001 14 C 0.000949 APT charges: 1 1 C -0.219761 2 H 0.122234 3 H 0.154922 4 C -0.194336 5 H 0.154269 6 C -0.194418 7 H 0.154272 8 C -0.219683 9 H 0.122225 10 H 0.154919 11 C -0.303691 12 H 0.150698 13 H 0.135674 14 C -0.303808 15 H 0.135717 16 H 0.150691 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057395 4 C -0.040067 6 C -0.040146 8 C 0.057461 11 C -0.017319 14 C -0.017400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440470419976D+02 E-N=-2.461440933498D+02 KE=-2.102707626141D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075204 2 O -0.952669 -0.971436 3 O -0.926219 -0.941262 4 O -0.805962 -0.818323 5 O -0.751840 -0.777569 6 O -0.656495 -0.680203 7 O -0.619261 -0.613088 8 O -0.588250 -0.586486 9 O -0.530473 -0.499587 10 O -0.512347 -0.489809 11 O -0.501746 -0.505153 12 O -0.462297 -0.453829 13 O -0.461044 -0.480582 14 O -0.440212 -0.447705 15 O -0.429247 -0.457712 16 O -0.327549 -0.360862 17 O -0.325328 -0.354728 18 V 0.017323 -0.260070 19 V 0.030667 -0.254565 20 V 0.098262 -0.218329 21 V 0.184948 -0.168041 22 V 0.193660 -0.188136 23 V 0.209703 -0.151705 24 V 0.210097 -0.237066 25 V 0.216295 -0.211591 26 V 0.218230 -0.178884 27 V 0.224918 -0.243712 28 V 0.229015 -0.244549 29 V 0.234959 -0.245856 30 V 0.238253 -0.189015 31 V 0.239730 -0.207079 32 V 0.244455 -0.201747 33 V 0.244618 -0.228607 34 V 0.249276 -0.209638 Total kinetic energy from orbitals=-2.102707626141D+01 Exact polarizability: 62.760 0.006 67.156 -6.714 0.006 33.561 Approx polarizability: 52.476 0.009 60.149 -7.642 0.005 24.973 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 --- -948.7365 -2.0560 -1.0791 -0.1947 -0.0061 2.5978 Low frequencies --- 3.5551 145.0460 200.5339 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5130767 4.9021848 3.6310617 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 -- -948.7365 145.0460 200.5339 Red. masses -- 6.8320 2.0453 4.7282 Frc consts -- 3.6232 0.0254 0.1120 IR Inten -- 15.7299 0.5776 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.11 2 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 3 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 9 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 10 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 11 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.02 -0.21 -0.09 12 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 13 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 14 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 15 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 16 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3093 355.0683 406.8529 Red. masses -- 2.6566 2.7484 2.0294 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4119 0.6346 1.2571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.12 -0.22 0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 3 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 8 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 0.13 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 10 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 12 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 13 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 15 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 16 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4129 592.4162 662.0033 Red. masses -- 3.6319 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5572 3.2342 5.9994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 3 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.04 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 -0.22 0.22 -0.05 -0.08 -0.03 0.00 -0.01 8 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 9 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 10 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 13 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.08 -0.08 14 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.07 -0.08 16 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9358 796.7760 863.1590 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7640 0.0022 9.0556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 3 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 10 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 13 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 16 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9499 924.1999 927.0224 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9255 26.7567 0.8805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 3 1 0.32 0.02 -0.06 0.45 0.03 0.02 -0.01 0.00 0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 5 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 7 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 10 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 13 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.7028 973.5282 1035.6183 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4590 2.0771 0.7647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 2 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 3 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 7 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 9 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 11 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 13 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 14 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 16 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8481 1092.2890 1092.6685 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9590 0.8529 0.9366 IR Inten -- 10.1469 111.4185 2.0141 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 0.06 0.03 0.04 2 1 -0.15 0.31 0.10 0.33 0.05 0.11 -0.32 -0.14 -0.15 3 1 0.39 -0.05 -0.28 0.26 0.04 0.15 -0.32 -0.03 -0.09 4 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 0.00 5 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 6 6 -0.01 0.06 0.07 0.00 0.02 0.02 0.01 -0.02 0.00 7 1 -0.04 0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 0.04 8 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.04 9 1 0.15 0.31 -0.10 0.33 -0.05 0.11 0.33 -0.14 0.15 10 1 -0.39 -0.05 0.28 0.25 -0.04 0.15 0.32 -0.03 0.10 11 6 0.03 0.00 0.01 -0.05 -0.01 -0.02 0.09 0.01 0.02 12 1 -0.13 -0.02 -0.08 0.31 0.07 0.16 -0.26 -0.09 -0.13 13 1 -0.20 -0.04 -0.05 0.37 0.08 0.11 -0.34 -0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.04 0.01 -0.02 -0.09 0.01 -0.02 15 1 0.20 -0.04 0.05 0.36 -0.08 0.11 0.35 -0.01 0.07 16 1 0.13 -0.02 0.08 0.30 -0.07 0.16 0.27 -0.09 0.13 22 23 24 A A A Frequencies -- 1132.4162 1176.4487 1247.8546 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2345 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 3 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 8 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 10 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 13 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 16 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0870 1306.1388 1324.1656 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1898 0.3242 23.8909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 3 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 4 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 10 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 13 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 16 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2381 1388.7193 1444.0068 Red. masses -- 1.1035 2.1699 3.9010 Frc consts -- 1.1471 2.4655 4.7925 IR Inten -- 9.6691 15.5364 1.3757 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 2 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 3 1 -0.26 0.00 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 7 1 0.06 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 9 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 10 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 12 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.06 -0.12 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.05 -0.12 16 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9413 1609.7709 2704.6646 Red. masses -- 8.9514 7.0489 1.0872 Frc consts -- 13.6019 10.7621 4.6858 IR Inten -- 1.6006 0.1671 0.7400 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 2 1 0.11 0.14 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 3 1 0.05 -0.09 -0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 4 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 5 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 6 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 8 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 9 1 0.11 -0.14 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 10 1 0.05 0.09 -0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 11 6 0.01 0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 -0.11 0.00 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 16 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 34 35 36 A A A Frequencies -- 2708.7067 2711.7413 2735.7902 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4483 10.0116 86.9562 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 3 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 13 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 16 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 37 38 39 A A A Frequencies -- 2752.0772 2758.4373 2762.5913 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8797 90.8101 28.2040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 3 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 4 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 6 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 9 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 10 1 -0.02 -0.16 -0.01 0.04 0.28 0.03 0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 12 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 13 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 15 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 16 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7501 2771.6709 2774.1377 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0385 24.7732 140.8689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 3 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 4 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 -0.29 0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 6 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 0.29 0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 9 1 -0.07 0.07 0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 10 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 11 6 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 12 1 0.07 -0.07 -0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 13 1 -0.03 -0.10 0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 14 6 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 15 1 -0.03 0.10 0.16 0.04 -0.12 -0.20 0.07 -0.22 -0.37 16 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 410.25304 466.79284 734.91920 X 0.99964 0.00034 -0.02685 Y -0.00034 1.00000 0.00002 Z 0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39909 3.86626 2.45570 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.0 (Joules/Mol) 81.09345 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.52 391.79 510.86 585.37 (Kelvin) 672.50 852.35 952.47 1025.75 1146.38 1241.89 1291.95 1329.72 1333.78 1373.60 1400.69 1490.02 1507.62 1571.56 1572.10 1629.29 1692.65 1795.38 1867.66 1879.24 1905.18 1911.04 1998.05 2077.60 2310.59 2316.10 3891.40 3897.22 3901.59 3936.19 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129097D-45 -45.889084 -105.663520 Total V=0 0.357074D+14 13.552758 31.206379 Vib (Bot) 0.328901D-58 -58.482935 -134.661935 Vib (Bot) 1 0.139993D+01 0.146106 0.336423 Vib (Bot) 2 0.994119D+00 -0.002561 -0.005898 Vib (Bot) 3 0.708875D+00 -0.149430 -0.344076 Vib (Bot) 4 0.517900D+00 -0.285754 -0.657974 Vib (Bot) 5 0.435877D+00 -0.360636 -0.830395 Vib (Bot) 6 0.361653D+00 -0.441708 -1.017070 Vib (Bot) 7 0.254016D+00 -0.595139 -1.370358 Vib (V=0) 0.909718D+01 0.958907 2.207964 Vib (V=0) 1 0.198654D+01 0.298098 0.686395 Vib (V=0) 2 0.161278D+01 0.207574 0.477958 Vib (V=0) 3 0.136747D+01 0.135918 0.312962 Vib (V=0) 4 0.121987D+01 0.086315 0.198748 Vib (V=0) 5 0.116332D+01 0.065698 0.151275 Vib (V=0) 6 0.111708D+01 0.048086 0.110722 Vib (V=0) 7 0.106082D+01 0.025644 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128054 11.807781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007009 0.000000155 -0.000003120 2 1 0.000010899 -0.000002760 0.000007722 3 1 0.000000625 -0.000000554 -0.000000033 4 6 -0.000013104 -0.000009824 0.000003328 5 1 0.000000889 -0.000000684 0.000001578 6 6 -0.000009910 0.000013046 0.000009963 7 1 0.000001056 0.000000499 0.000001168 8 6 0.000013175 -0.000012511 -0.000006510 9 1 0.000002666 0.000001220 0.000001985 10 1 -0.000003667 -0.000001027 -0.000002645 11 6 0.000012784 0.000018218 -0.000003496 12 1 -0.000003264 0.000000224 -0.000004444 13 1 -0.000002712 0.000002377 -0.000001022 14 6 -0.000010724 -0.000014412 -0.000001639 15 1 -0.000003735 0.000003816 -0.000000842 16 1 -0.000001987 0.000002216 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018218 RMS 0.000006809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015321 RMS 0.000003290 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09130 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02868 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06032 0.06100 0.06877 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26004 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39935 0.54366 Eigenvalues --- 0.55807 0.63933 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.56911 -0.51740 -0.21226 -0.19267 0.17149 A6 R8 R17 D3 R10 1 -0.16751 -0.15591 0.15366 0.15361 0.13786 Angle between quadratic step and forces= 72.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019082 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 3.99631 0.00000 0.00000 -0.00005 -0.00005 3.99626 R5 4.40893 -0.00001 0.00000 -0.00054 -0.00054 4.40839 R6 4.30057 0.00000 0.00000 -0.00071 -0.00071 4.29987 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66661 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60736 0.00002 0.00000 0.00002 0.00002 2.60738 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99623 0.00000 0.00000 0.00003 0.00003 3.99626 R14 4.40847 0.00000 0.00000 -0.00008 -0.00008 4.40839 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R16 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R17 2.61112 0.00001 0.00000 0.00002 0.00002 2.61114 R18 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A3 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A4 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A5 1.74385 0.00000 0.00000 0.00016 0.00016 1.74401 A6 1.41956 0.00000 0.00000 0.00038 0.00038 1.41994 A7 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A14 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A15 1.74407 0.00000 0.00000 -0.00006 -0.00006 1.74401 A16 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.78123 0.00000 0.00000 0.00011 0.00011 1.78134 A18 1.56392 0.00000 0.00000 0.00008 0.00008 1.56401 A19 1.57220 0.00000 0.00000 -0.00012 -0.00012 1.57209 A20 1.91797 -0.00001 0.00000 -0.00007 -0.00007 1.91790 A21 2.04307 0.00000 0.00000 -0.00010 -0.00010 2.04296 A22 1.72106 0.00000 0.00000 0.00007 0.00007 1.72113 A23 1.99321 0.00000 0.00000 0.00004 0.00004 1.99325 A24 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A25 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A26 1.91783 0.00001 0.00000 0.00007 0.00007 1.91790 A27 1.57207 0.00000 0.00000 0.00002 0.00002 1.57209 A28 1.56414 0.00000 0.00000 -0.00014 -0.00014 1.56401 A29 1.72122 0.00000 0.00000 -0.00009 -0.00009 1.72113 A30 2.04290 0.00000 0.00000 0.00007 0.00007 2.04296 A31 1.28236 0.00000 0.00000 -0.00001 -0.00001 1.28235 A32 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A33 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A34 1.99318 0.00000 0.00000 0.00006 0.00006 1.99325 D1 1.38496 0.00000 0.00000 -0.00003 -0.00003 1.38493 D2 -2.14219 0.00000 0.00000 0.00005 0.00005 -2.14214 D3 -2.73939 0.00000 0.00000 -0.00014 -0.00014 -2.73953 D4 0.58438 0.00000 0.00000 -0.00013 -0.00013 0.58425 D5 -0.01214 0.00000 0.00000 -0.00005 -0.00005 -0.01219 D6 -2.97156 0.00000 0.00000 -0.00004 -0.00004 -2.97159 D7 1.91865 0.00000 0.00000 0.00006 0.00006 1.91871 D8 -1.04077 0.00000 0.00000 0.00008 0.00008 -1.04069 D9 -1.04936 0.00000 0.00000 -0.00035 -0.00035 -1.04971 D10 0.94385 0.00000 0.00000 -0.00031 -0.00031 0.94354 D11 3.08820 0.00000 0.00000 -0.00034 -0.00034 3.08785 D12 3.05485 0.00000 0.00000 -0.00040 -0.00040 3.05445 D13 -1.23513 0.00000 0.00000 -0.00037 -0.00037 -1.23549 D14 0.90922 0.00000 0.00000 -0.00040 -0.00040 0.90882 D15 -2.15263 0.00000 0.00000 -0.00041 -0.00041 -2.15304 D16 2.96264 0.00000 0.00000 -0.00003 -0.00003 2.96261 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D20 -0.58436 0.00000 0.00000 0.00011 0.00011 -0.58425 D21 2.97149 0.00000 0.00000 0.00010 0.00010 2.97159 D22 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D23 2.73943 0.00000 0.00000 0.00011 0.00011 2.73953 D24 0.01209 0.00000 0.00000 0.00010 0.00010 0.01219 D25 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D26 -0.90848 0.00000 0.00000 -0.00034 -0.00034 -0.90882 D27 1.23584 0.00000 0.00000 -0.00034 -0.00034 1.23549 D28 -3.05416 0.00000 0.00000 -0.00028 -0.00028 -3.05445 D29 -3.08749 0.00000 0.00000 -0.00037 -0.00037 -3.08785 D30 -0.94317 0.00000 0.00000 -0.00037 -0.00037 -0.94354 D31 1.05002 0.00000 0.00000 -0.00031 -0.00031 1.04971 D32 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D33 0.45641 0.00000 0.00000 0.00036 0.00036 0.45678 D34 -1.78884 0.00000 0.00000 0.00037 0.00037 -1.78847 D35 1.78013 0.00000 0.00000 0.00030 0.00030 1.78043 D36 -0.45708 0.00000 0.00000 0.00030 0.00030 -0.45678 D37 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D38 -2.24549 0.00000 0.00000 0.00024 0.00024 -2.24525 D39 1.32348 0.00000 0.00000 0.00017 0.00017 1.32365 D40 -1.78081 0.00000 0.00000 0.00039 0.00039 -1.78043 D41 -1.32397 0.00000 0.00000 0.00032 0.00032 -1.32365 D42 2.71396 0.00000 0.00000 0.00033 0.00033 2.71429 D43 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D44 1.78822 0.00000 0.00000 0.00025 0.00025 1.78847 D45 2.24506 0.00000 0.00000 0.00018 0.00018 2.24525 D46 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D47 -2.71440 0.00000 0.00000 0.00012 0.00012 -2.71429 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-9.838566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3331 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2758 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3329 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3663 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7632 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9591 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0634 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.915 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.335 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1415 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7125 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.342 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3414 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1406 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7659 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9583 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9276 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3661 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0571 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.6062 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0806 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8917 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0592 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6092 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2026 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9027 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6481 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8835 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0727 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6188 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6187 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0493 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4741 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6516 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9023 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2011 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) 79.3526 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -122.7384 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -156.9553 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.4825 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.6955 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -170.2578 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 109.9306 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -59.6316 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -60.1239 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 54.0787 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 176.9406 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 175.0299 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) -70.7675 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 52.0945 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) -123.3367 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7467 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0014 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0006 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7447 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4811 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.254 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6271 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9575 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6926 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9343 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0521 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 70.8083 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -174.9906 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -176.8999 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) -54.0395 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) 60.1616 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) -0.0246 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 26.1506 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) -102.4929 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) 101.9939 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -26.1886 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) -0.0134 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) -128.6569 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) 75.8299 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) -102.0331 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -75.8579 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.4986 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0146 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 102.4575 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 128.6327 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0108 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C6H10|MWC14|01-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.8310974909,2.5250024065,0.0131190112|H,-4.615 7241568,2.0948215258,-0.9600237932|H,-4.5052822138,3.5521558745,0.1098 40495|C,-5.8169486493,2.0130260617,0.8314780205|H,-6.2729285116,2.6401 969358,1.5970609738|C,-6.0965420988,0.6299524326,0.8444933209|H,-6.757 5252245,0.243087871,1.6196187474|C,-5.3899397588,-0.2394675324,0.03916 95886|H,-5.0278870714,0.0555483639,-0.9407901418|H,-5.4882854232,-1.31 05900614,0.1557101185|C,-3.1584528814,1.4597258439,0.7477197939|H,-2.5 472238136,1.8964789558,-0.032082083|H,-3.1903537741,2.0379641965,1.663 2701472|C,-3.4320463584,0.1053945394,0.7601039353|H,-3.6824788015,-0.3 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 13:48:17 2016.