Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5352. 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-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\E XO\Try 2\EXO TS better.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 2.02315 0.70349 -0.70263 C 1.09357 1.35476 0.10097 C 1.09487 -1.35484 0.10111 C 2.02364 -0.70284 -0.70257 H 2.61756 1.24881 -1.42875 H 2.61838 -1.24773 -1.42879 C -0.62815 0.70069 -0.99584 H -0.36855 1.41698 -1.75208 C -0.62832 -0.70011 -0.99657 H -0.36741 -1.41608 -1.75255 H 0.93583 -2.42873 0.00816 H 0.93409 2.42863 0.00833 C 0.70316 -0.77066 1.43437 H -0.28845 -1.16051 1.74053 H 1.42131 -1.14257 2.19484 C 0.70318 0.77031 1.43453 H -0.28806 1.16014 1.74187 H 1.42226 1.14198 2.19425 O -1.69734 1.16493 -0.19807 O -1.6973 -1.16517 -0.19935 C -2.36141 -0.00041 0.35901 H -2.21863 -0.00102 1.44726 H -3.40331 -0.00029 0.01193 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1436 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1454 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0735 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4125 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4123 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.2707 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.2721 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9383 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1559 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.151 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6427 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6808 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1802 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0282 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2581 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.7984 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6047 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.685 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2013 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0417 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2122 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8022 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9478 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1458 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1522 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8576 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7872 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.6332 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8295 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.2008 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2005 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7469 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.7968 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.629 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8628 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2135 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.2166 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9019 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9363 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8075 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7619 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5873 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5687 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.0316 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8064 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9058 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9301 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5895 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5652 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7669 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 122.9629 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 107.3995 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 107.3991 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6748 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7403 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2087 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.738 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.204 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8988 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 61.4405 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 103.8228 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 103.8166 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4773 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2923 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3124 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.583 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7681 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6272 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0122 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1562 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1764 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.008 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2874 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2546 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.4597 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8364 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6217 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.4165 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2573 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.2008 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 52.0044 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.665 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5826 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5254 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2136 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.704 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5961 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5666 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.649 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2431 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4512 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.6133 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2592 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8053 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.2659 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6696 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.275 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2681 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.4768 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6028 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8541 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.401 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1852 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2718 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -52.0167 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.4813 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.6311 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.5687 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6709 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5585 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2418 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6752 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2124 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5879 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0126 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.4367 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 110.7838 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.572 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.1227 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -145.6568 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -110.7773 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 145.7734 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.006 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -112.1061 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 155.2662 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 2.0709 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 112.0733 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -2.0613 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -155.3636 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -98.6815 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 145.0548 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 26.514 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0577 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5975 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.1988 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.4763 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0636 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2673 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.3253 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.1349 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0688 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -29.1102 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 69.2899 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 98.6196 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -26.5788 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -145.1195 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 29.1338 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -69.2767 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -3.2705 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) 113.842 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) -119.4918 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 3.2669 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) -113.8471 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) 119.4913 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) -89.6154 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -26.1341 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) 26.1729 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 89.6543 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.2747 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.2439 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 2.023147 0.703486 -0.702626 2 6 0 1.093565 1.354758 0.100968 3 6 0 1.094870 -1.354840 0.101113 4 6 0 2.023643 -0.702836 -0.702573 5 1 0 2.617557 1.248813 -1.428748 6 1 0 2.618383 -1.247727 -1.428793 7 6 0 -0.628154 0.700690 -0.995835 8 1 0 -0.368547 1.416978 -1.752075 9 6 0 -0.628315 -0.700108 -0.996567 10 1 0 -0.367409 -1.416076 -1.752547 11 1 0 0.935829 -2.428725 0.008161 12 1 0 0.934086 2.428633 0.008329 13 6 0 0.703164 -0.770658 1.434365 14 1 0 -0.288447 -1.160506 1.740525 15 1 0 1.421311 -1.142568 2.194842 16 6 0 0.703178 0.770306 1.434532 17 1 0 -0.288055 1.160139 1.741867 18 1 0 1.422263 1.141976 2.194246 19 8 0 -1.697344 1.164927 -0.198070 20 8 0 -1.697298 -1.165173 -0.199346 21 6 0 -2.361412 -0.000409 0.359012 22 1 0 -2.218634 -0.001021 1.447256 23 1 0 -3.403314 -0.000285 0.011927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390698 0.000000 3 C 2.396748 2.709598 0.000000 4 C 1.406322 2.396751 1.390554 0.000000 5 H 1.085338 2.161899 3.382020 2.165409 0.000000 6 H 2.165377 3.382036 2.161753 1.085365 2.496540 7 C 2.667466 2.143618 2.897811 3.014617 3.320014 8 H 2.707511 2.361231 3.641273 3.364170 3.008261 9 C 3.014420 2.896882 2.145447 2.668206 3.810611 10 H 3.362980 3.639709 2.361793 2.707081 4.014536 11 H 3.390903 3.787907 1.089570 2.160365 4.291527 12 H 2.160473 1.089598 3.788024 3.390961 2.508234 13 C 2.912419 2.539243 1.507403 2.512920 3.992566 14 H 3.845376 3.305247 2.153835 3.394694 4.928891 15 H 3.487899 3.275418 2.129630 2.991853 4.503345 16 C 2.512813 1.507441 2.539227 2.912214 3.477382 17 H 3.394957 2.153903 3.306006 3.845765 4.301540 18 H 2.990853 2.129585 3.274520 3.486624 3.816573 19 O 3.782798 2.813296 3.772956 4.193901 4.487758 20 O 4.193672 3.772155 2.814685 3.783173 5.094775 21 C 4.565841 3.720206 3.721140 4.566079 5.435694 22 H 4.807393 3.823780 3.824165 4.807413 5.763873 23 H 5.518366 4.697445 4.698556 5.518691 6.315590 6 7 8 9 10 6 H 0.000000 7 C 3.811008 0.000000 8 H 4.015833 1.073482 0.000000 9 C 3.320806 1.400798 2.262813 0.000000 10 H 3.008008 2.263029 2.833054 1.073400 0.000000 11 H 2.508103 3.639683 4.425975 2.538531 2.413292 12 H 4.291596 2.536676 2.412327 3.638672 4.424518 13 C 3.477547 3.137379 4.010949 2.772588 3.423317 14 H 4.301377 3.326728 4.341439 2.796274 3.503299 15 H 3.817692 4.216435 5.033192 3.818616 4.342373 16 C 3.992380 2.771998 3.423630 3.137711 4.010473 17 H 4.929329 2.796743 3.504294 3.327960 4.342132 18 H 4.501977 3.817795 4.342358 4.216566 5.032269 19 O 5.095201 1.412484 2.060137 2.293202 3.293433 20 O 4.488146 2.293231 3.293031 1.412293 2.060095 21 C 5.436029 2.308968 3.230663 2.308852 3.230920 22 H 5.763911 2.998453 3.958442 2.998351 3.958302 23 H 6.316061 3.034545 3.785518 3.034375 3.786100 11 12 13 14 15 11 H 0.000000 12 H 4.857358 0.000000 13 C 2.199404 3.510323 0.000000 14 H 2.471501 4.168574 1.108606 0.000000 15 H 2.582918 4.215650 1.110125 1.769180 0.000000 16 C 3.510336 2.199414 1.540964 2.192028 2.180109 17 H 4.169361 2.471408 2.192042 2.320645 2.903374 18 H 4.214913 2.583028 2.180067 2.904103 2.284544 19 O 4.459873 2.926427 3.489093 3.339278 4.558132 20 O 2.927965 4.459008 2.930336 2.397495 3.931713 21 C 4.109941 4.108957 3.337858 2.748015 4.357039 22 H 4.232656 4.232419 3.021491 2.270690 3.887314 23 H 4.972474 4.971186 4.413611 3.746540 5.417281 16 17 18 19 20 16 C 0.000000 17 H 1.108588 0.000000 18 H 1.110129 1.769227 0.000000 19 O 2.929782 2.397806 3.931368 0.000000 20 O 3.489688 3.340861 4.558934 2.330100 0.000000 21 C 3.338032 2.749176 4.357674 1.452355 1.452407 22 H 3.021935 2.272053 3.888517 2.082853 2.082868 23 H 4.413716 3.747548 5.417884 2.076572 2.076557 21 22 23 21 C 0.000000 22 H 1.097570 0.000000 23 H 1.098193 1.861085 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.023147 0.703486 -0.702626 2 6 0 1.093565 1.354758 0.100968 3 6 0 1.094870 -1.354840 0.101113 4 6 0 2.023643 -0.702836 -0.702573 5 1 0 2.617557 1.248813 -1.428748 6 1 0 2.618383 -1.247727 -1.428793 7 6 0 -0.628154 0.700690 -0.995835 8 1 0 -0.368547 1.416978 -1.752075 9 6 0 -0.628315 -0.700108 -0.996567 10 1 0 -0.367409 -1.416076 -1.752547 11 1 0 0.935829 -2.428725 0.008161 12 1 0 0.934086 2.428633 0.008329 13 6 0 0.703164 -0.770658 1.434365 14 1 0 -0.288447 -1.160506 1.740525 15 1 0 1.421311 -1.142568 2.194842 16 6 0 0.703178 0.770306 1.434532 17 1 0 -0.288055 1.160139 1.741867 18 1 0 1.422263 1.141976 2.194246 19 8 0 -1.697344 1.164927 -0.198070 20 8 0 -1.697298 -1.165173 -0.199346 21 6 0 -2.361412 -0.000409 0.359012 22 1 0 -2.218634 -0.001021 1.447256 23 1 0 -3.403314 -0.000285 0.011927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000333 1.0978012 1.0231840 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823193836498 1.329395518760 -1.327770621663 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.823193836498 1.329395518760 -1.327770621663 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.823193836498 1.329395518760 -1.327770621663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823193836498 1.329395518760 -1.327770621663 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.066538576440 2.560121433751 0.190801960367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.066538576440 2.560121433751 0.190801960367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.066538576440 2.560121433751 0.190801960367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.066538576440 2.560121433751 0.190801960367 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.069004094892 -2.560276716741 0.191075970656 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.069004094892 -2.560276716741 0.191075970656 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.069004094892 -2.560276716741 0.191075970656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.069004094892 -2.560276716741 0.191075970656 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.824130842667 -1.328167915998 -1.327670466178 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.824130842667 -1.328167915998 -1.327670466178 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.824130842667 -1.328167915998 -1.327670466178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.824130842667 -1.328167915998 -1.327670466178 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.946466062699 2.359914075675 -2.699942340726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.946466062699 2.359914075675 -2.699942340726 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.948026447479 -2.357862804295 -2.700027378402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.948026447479 -2.357862804295 -2.700027378402 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187038949940 1.324112406291 -1.881855331360 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.187038949940 1.324112406291 -1.881855331360 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.187038949940 1.324112406291 -1.881855331360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187038949940 1.324112406291 -1.881855331360 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.696452665981 2.677700503554 -3.310941822094 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.696452665981 2.677700503554 -3.310941822094 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.187343492670 -1.323012181169 -1.883238610890 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.187343492670 -1.323012181169 -1.883238610890 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.187343492670 -1.323012181169 -1.883238610890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.187343492670 -1.323012181169 -1.883238610890 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.694302757954 -2.675995676363 -3.311833772829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.694302757954 -2.675995676363 -3.311833772829 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.768459933440 -4.589625231254 0.015422147152 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.768459933440 -4.589625231254 0.015422147152 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.765167170043 4.589451118496 0.015739621143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.765167170043 4.589451118496 0.015739621143 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.328787154069 -1.456332641978 2.710557116778 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.328787154069 -1.456332641978 2.710557116778 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.328787154069 -1.456332641978 2.710557116778 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.328787154069 -1.456332641978 2.710557116778 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.545086148895 -2.193038385314 3.289115669623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.545086148895 -2.193038385314 3.289115669623 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.685888228416 -2.159140840232 4.147650377137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.685888228416 -2.159140840232 4.147650377137 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.328813936758 1.455667298655 2.710872701042 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.328813936758 1.455667298655 2.710872701042 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.328813936758 1.455667298655 2.710872701042 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.328813936758 1.455667298655 2.710872701042 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.544344884516 2.192345116254 3.291651682093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.544344884516 2.192345116254 3.291651682093 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.687687731780 2.158021658093 4.146524100362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.687687731780 2.158021658093 4.146524100362 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207515135590 2.201393423600 -0.374297962959 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.207515135590 2.201393423600 -0.374297962959 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.207515135590 2.201393423600 -0.374297962959 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207515135590 2.201393423600 -0.374297962959 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207428701926 -2.201857438646 -0.376709253504 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.207428701926 -2.201857438646 -0.376709253504 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.207428701926 -2.201857438646 -0.376709253504 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207428701926 -2.201857438646 -0.376709253504 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462422036133 -0.000772328479 0.678434450601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.462422036133 -0.000772328479 0.678434450601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.462422036133 -0.000772328479 0.678434450601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462422036133 -0.000772328479 0.678434450601 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.192610718461 -0.001928871126 2.734917576357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.192610718461 -0.001928871126 2.734917576357 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.431331473412 -0.000537781664 0.022538855769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.431331473412 -0.000537781664 0.022538855769 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4921371330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481854988 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-07 6.80D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.68D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.23D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 390 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17046 -19.17040 -10.29325 -10.24123 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18816 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49357 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32447 -0.31751 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00072 0.01775 0.08053 0.10704 0.11393 Alpha virt. eigenvalues -- 0.12099 0.12598 0.13277 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19159 0.19227 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30957 0.31387 0.32791 0.35850 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47595 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54441 0.55283 0.56183 0.57469 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63676 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68828 0.70863 0.72264 0.74508 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85085 0.85167 0.85699 0.88177 0.88270 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91399 0.92473 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01484 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09769 1.09869 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18865 1.22329 1.23678 1.28179 1.29237 Alpha virt. eigenvalues -- 1.37841 1.37961 1.42830 1.44444 1.45102 Alpha virt. eigenvalues -- 1.48262 1.50276 1.51871 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64703 1.66560 1.71386 1.73663 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85595 1.86281 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93142 1.96924 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00538 2.02756 2.03242 2.05749 2.10423 Alpha virt. eigenvalues -- 2.12864 2.15874 2.16382 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25828 2.27020 2.30439 2.31427 2.32077 Alpha virt. eigenvalues -- 2.38545 2.40986 2.41150 2.44514 2.45768 Alpha virt. eigenvalues -- 2.48410 2.52544 2.54764 2.59565 2.62926 Alpha virt. eigenvalues -- 2.67333 2.69128 2.69858 2.70415 2.73698 Alpha virt. eigenvalues -- 2.75655 2.83403 2.84918 2.85995 2.94543 Alpha virt. eigenvalues -- 3.11857 3.14245 4.01455 4.14537 4.14965 Alpha virt. eigenvalues -- 4.25177 4.27632 4.37384 4.41239 4.46799 Alpha virt. eigenvalues -- 4.51206 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17040 -10.29325 -10.24123 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00049 -0.00134 0.00029 0.00045 0.00134 7 3PX -0.00025 0.00054 -0.00030 -0.00003 -0.00070 8 3PY -0.00024 0.00004 -0.00026 0.00012 -0.00044 9 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 18 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 20 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 21 3S -0.00054 0.00130 -0.00117 0.00193 -0.00512 22 3PX 0.00009 0.00024 0.00025 -0.00104 0.00109 23 3PY 0.00026 -0.00059 0.00082 -0.00047 0.00183 24 3PZ -0.00016 -0.00032 -0.00040 -0.00009 0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00001 -0.00002 0.00004 0.00010 -0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 32 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00133 -0.00047 -0.00117 0.00181 0.00516 37 3PX 0.00024 0.00010 0.00025 -0.00101 -0.00111 38 3PY 0.00061 -0.00023 -0.00082 0.00042 0.00184 39 3PZ -0.00031 -0.00017 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 47 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 48 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 50 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 51 3S -0.00137 0.00041 0.00029 0.00048 -0.00133 52 3PX 0.00055 -0.00022 -0.00030 -0.00005 0.00070 53 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00044 54 3PZ -0.00033 0.00018 0.00022 -0.00006 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 58 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 59 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S 0.00009 -0.00009 0.00014 -0.00020 0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 65 7 C 1S 0.00000 0.00001 -0.00014 0.70962 -0.69484 66 2S 0.00007 0.00026 -0.00042 0.03509 -0.03555 67 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00027 68 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 69 2PZ -0.00002 0.00019 0.00001 0.00060 -0.00071 70 3S 0.00022 -0.00215 0.00097 -0.00819 0.02193 71 3PX -0.00041 0.00097 -0.00065 -0.00011 -0.00052 72 3PY 0.00001 -0.00071 -0.00050 -0.00060 -0.00573 73 3PZ 0.00039 -0.00082 0.00075 -0.00117 0.00433 74 4XX -0.00003 0.00014 0.00006 -0.00642 0.00600 75 4YY -0.00010 0.00009 -0.00004 -0.00644 0.00565 76 4ZZ -0.00003 0.00007 -0.00005 -0.00637 0.00589 77 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 78 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 79 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 80 8 H 1S 0.00005 0.00012 0.00006 -0.00022 0.00016 81 2S 0.00009 0.00008 0.00033 0.00146 -0.00016 82 9 C 1S 0.00001 0.00000 -0.00014 0.69446 0.71000 83 2S 0.00025 0.00008 -0.00042 0.03431 0.03630 84 2PX -0.00025 0.00003 -0.00001 -0.00033 -0.00027 85 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 86 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 87 3S -0.00216 0.00009 0.00098 -0.00770 -0.02209 88 3PX 0.00099 -0.00035 -0.00065 -0.00012 0.00052 89 3PY 0.00071 0.00003 0.00051 0.00072 -0.00571 90 3PZ -0.00084 0.00034 0.00076 -0.00108 -0.00435 91 4XX 0.00014 -0.00003 0.00006 -0.00629 -0.00613 92 4YY 0.00010 -0.00009 -0.00004 -0.00632 -0.00578 93 4ZZ 0.00007 -0.00003 -0.00005 -0.00625 -0.00603 94 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 95 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 96 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00002 97 10 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00016 98 2S 0.00007 0.00009 0.00033 0.00145 0.00019 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 100 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 103 13 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 104 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 105 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 106 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 107 2PZ -0.00006 0.00001 0.00002 0.00021 0.00029 108 3S -0.00024 0.00071 0.00077 -0.00015 0.00023 109 3PX -0.00004 -0.00012 -0.00010 -0.00060 -0.00160 110 3PY -0.00035 0.00016 0.00001 0.00019 0.00098 111 3PZ 0.00051 -0.00032 -0.00057 -0.00026 -0.00040 112 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 113 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 115 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 116 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 117 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 118 14 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 119 2S -0.00047 -0.00003 0.00006 -0.00040 -0.00043 120 15 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 121 2S -0.00017 0.00009 0.00017 0.00051 0.00088 122 16 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 123 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 124 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00001 -0.00006 0.00002 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-0.00057 0.01305 0.00167 0.00075 -0.00465 147 3PX -0.00011 0.00039 -0.00058 0.00051 -0.00092 148 3PY -0.00007 -0.00037 0.00011 0.00052 0.00057 149 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 150 4XX 0.00027 -0.00821 -0.00017 -0.00020 0.00037 151 4YY 0.00022 -0.00829 -0.00050 -0.00007 0.00044 152 4ZZ 0.00028 -0.00821 -0.00007 -0.00015 0.00042 153 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 154 4XZ 0.00002 0.00004 0.00018 0.00029 -0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.99226 0.02991 -0.00008 -0.00005 -0.00016 157 2S 0.02570 0.00084 -0.00007 -0.00002 -0.00050 158 2PX 0.00020 0.00000 0.00008 -0.00008 -0.00004 159 2PY 0.00086 0.00001 0.00000 0.00003 -0.00003 160 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 161 3S 0.01306 0.00022 0.00166 0.00064 0.00466 162 3PX 0.00040 -0.00009 -0.00058 0.00049 0.00093 163 3PY 0.00036 0.00010 -0.00011 -0.00053 0.00056 164 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00017 165 4XX -0.00821 -0.00022 -0.00017 -0.00019 -0.00038 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0.18519 188 23 H 1S -0.00058 -0.01097 0.22294 189 2S -0.00997 -0.04053 0.11287 0.16170 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70229 3 2PX 0.66079 4 2PY 0.74641 5 2PZ 0.67732 6 3S 0.50064 7 3PX 0.30130 8 3PY 0.20196 9 3PZ 0.31649 10 4XX -0.00998 11 4YY 0.00140 12 4ZZ -0.00732 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99281 17 2S 0.70140 18 2PX 0.62544 19 2PY 0.72163 20 2PZ 0.68158 21 3S 0.60326 22 3PX 0.30454 23 3PY 0.25726 24 3PZ 0.25867 25 4XX -0.01400 26 4YY 0.01100 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00748 30 4YZ 0.00652 31 3 C 1S 1.99281 32 2S 0.70143 33 2PX 0.62539 34 2PY 0.72171 35 2PZ 0.68158 36 3S 0.60311 37 3PX 0.30474 38 3PY 0.25710 39 3PZ 0.25876 40 4XX -0.01402 41 4YY 0.01101 42 4ZZ -0.00502 43 4XY 0.00445 44 4XZ 0.00747 45 4YZ 0.00653 46 4 C 1S 1.99197 47 2S 0.70232 48 2PX 0.66074 49 2PY 0.74646 50 2PZ 0.67729 51 3S 0.50061 52 3PX 0.30141 53 3PY 0.20190 54 3PZ 0.31640 55 4XX -0.00999 56 4YY 0.00140 57 4ZZ -0.00731 58 4XY 0.00900 59 4XZ 0.00562 60 4YZ 0.00981 61 5 H 1S 0.53332 62 2S 0.35121 63 6 H 1S 0.53332 64 2S 0.35120 65 7 C 1S 1.99238 66 2S 0.70393 67 2PX 0.58743 68 2PY 0.75201 69 2PZ 0.65505 70 3S 0.50415 71 3PX 0.23752 72 3PY 0.17151 73 3PZ 0.27949 74 4XX -0.00693 75 4YY 0.00815 76 4ZZ -0.00342 77 4XY 0.01081 78 4XZ 0.01094 79 4YZ 0.01430 80 8 H 1S 0.53223 81 2S 0.29828 82 9 C 1S 1.99238 83 2S 0.70398 84 2PX 0.58747 85 2PY 0.75198 86 2PZ 0.65507 87 3S 0.50399 88 3PX 0.23751 89 3PY 0.17134 90 3PZ 0.27961 91 4XX -0.00693 92 4YY 0.00815 93 4ZZ -0.00344 94 4XY 0.01083 95 4XZ 0.01094 96 4YZ 0.01430 97 10 H 1S 0.53222 98 2S 0.29825 99 11 H 1S 0.53365 100 2S 0.33922 101 12 H 1S 0.53364 102 2S 0.33919 103 13 C 1S 1.99221 104 2S 0.68102 105 2PX 0.71909 106 2PY 0.68986 107 2PZ 0.69612 108 3S 0.58734 109 3PX 0.33867 110 3PY 0.26389 111 3PZ 0.28331 112 4XX 0.00486 113 4YY -0.00227 114 4ZZ -0.00063 115 4XY 0.00702 116 4XZ 0.00957 117 4YZ 0.00772 118 14 H 1S 0.52756 119 2S 0.32789 120 15 H 1S 0.52593 121 2S 0.33048 122 16 C 1S 1.99221 123 2S 0.68103 124 2PX 0.71911 125 2PY 0.68985 126 2PZ 0.69610 127 3S 0.58729 128 3PX 0.33866 129 3PY 0.26389 130 3PZ 0.28325 131 4XX 0.00486 132 4YY -0.00227 133 4ZZ -0.00064 134 4XY 0.00702 135 4XZ 0.00958 136 4YZ 0.00772 137 17 H 1S 0.52755 138 2S 0.32789 139 18 H 1S 0.52593 140 2S 0.33048 141 19 O 1S 1.99238 142 2S 0.89917 143 2PX 0.93239 144 2PY 0.94924 145 2PZ 1.01557 146 3S 1.02326 147 3PX 0.52034 148 3PY 0.56553 149 3PZ 0.58465 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00655 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89919 158 2PX 0.93240 159 2PY 0.94939 160 2PZ 1.01542 161 3S 1.02322 162 3PX 0.52030 163 3PY 0.56560 164 3PZ 0.58450 165 4XX 0.00086 166 4YY -0.00163 167 4ZZ -0.00653 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00629 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70867 174 2PY 0.51736 175 2PZ 0.73273 176 3S 0.47412 177 3PX 0.23613 178 3PY 0.10667 179 3PZ 0.25033 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53904 187 2S 0.31146 188 23 H 1S 0.53862 189 2S 0.30640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927030 0.511259 -0.044515 0.551139 0.368713 -0.050690 2 C 0.511259 5.029812 -0.023858 -0.044456 -0.053716 0.006256 3 C -0.044515 -0.023858 5.029621 0.511564 0.006255 -0.053717 4 C 0.551139 -0.044456 0.511564 4.926336 -0.050663 0.368701 5 H 0.368713 -0.053716 0.006255 -0.050663 0.622230 -0.007451 6 H -0.050690 0.006256 -0.053717 0.368701 -0.007451 0.622265 7 C -0.034562 0.159216 -0.011938 -0.032971 0.001182 -0.000001 8 H -0.006357 -0.031381 0.001797 0.002515 0.000554 0.000003 9 C -0.033040 -0.011962 0.158963 -0.034350 -0.000002 0.001181 10 H 0.002526 0.001794 -0.031269 -0.006340 0.000003 0.000553 11 H 0.007153 0.000205 0.363148 -0.041440 -0.000137 -0.007469 12 H -0.041428 0.363139 0.000207 0.007153 -0.007466 -0.000136 13 C -0.030732 -0.035354 0.375328 -0.021568 -0.000187 0.005458 14 H 0.000945 0.001747 -0.034015 0.003915 0.000016 -0.000192 15 H 0.002109 0.002055 -0.038349 -0.006103 0.000006 -0.000043 16 C -0.021542 0.375268 -0.035379 -0.030718 0.005455 -0.000188 17 H 0.003920 -0.034002 0.001757 0.000942 -0.000192 0.000016 18 H -0.006117 -0.038344 0.002043 0.002117 -0.000043 0.000006 19 O 0.001077 -0.021088 -0.000631 0.000992 -0.000032 0.000002 20 O 0.000994 -0.000631 -0.021048 0.001067 0.000002 -0.000032 21 C -0.000148 0.000315 0.000315 -0.000147 0.000000 0.000000 22 H -0.000070 0.000909 0.000907 -0.000069 0.000000 0.000000 23 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034562 -0.006357 -0.033040 0.002526 0.007153 -0.041428 2 C 0.159216 -0.031381 -0.011962 0.001794 0.000205 0.363139 3 C -0.011938 0.001797 0.158963 -0.031269 0.363148 0.000207 4 C -0.032971 0.002515 -0.034350 -0.006340 -0.041440 0.007153 5 H 0.001182 0.000554 -0.000002 0.000003 -0.000137 -0.007466 6 H -0.000001 0.000003 0.001181 0.000553 -0.007469 -0.000136 7 C 4.956646 0.382455 0.453005 -0.039918 0.001864 -0.014301 8 H 0.382455 0.551343 -0.039909 -0.001043 -0.000048 -0.001377 9 C 0.453005 -0.039909 4.956377 0.382443 -0.014242 0.001875 10 H -0.039918 -0.001043 0.382443 0.551171 -0.001363 -0.000049 11 H 0.001864 -0.000048 -0.014242 -0.001363 0.610290 -0.000004 12 H -0.014301 -0.001377 0.001875 -0.000049 -0.000004 0.610295 13 C -0.018613 0.000291 -0.009599 0.001362 -0.050012 0.005444 14 H 0.001399 -0.000069 -0.012480 0.000687 -0.000700 -0.000175 15 H 0.000377 0.000006 0.002671 -0.000098 -0.000812 -0.000125 16 C -0.009699 0.001373 -0.018657 0.000293 0.005445 -0.049998 17 H -0.012434 0.000686 0.001399 -0.000069 -0.000175 -0.000704 18 H 0.002677 -0.000098 0.000377 0.000006 -0.000125 -0.000811 19 O 0.209093 -0.037960 -0.032232 0.002416 -0.000023 0.001400 20 O -0.032254 0.002414 0.209218 -0.037949 0.001397 -0.000023 21 C -0.052139 0.005570 -0.052113 0.005574 -0.000093 -0.000094 22 H 0.005197 -0.000368 0.005197 -0.000368 0.000011 0.000011 23 H 0.003053 0.000111 0.003054 0.000110 0.000001 0.000001 13 14 15 16 17 18 1 C -0.030732 0.000945 0.002109 -0.021542 0.003920 -0.006117 2 C -0.035354 0.001747 0.002055 0.375268 -0.034002 -0.038344 3 C 0.375328 -0.034015 -0.038349 -0.035379 0.001757 0.002043 4 C -0.021568 0.003915 -0.006103 -0.030718 0.000942 0.002117 5 H -0.000187 0.000016 0.000006 0.005455 -0.000192 -0.000043 6 H 0.005458 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018613 0.001399 0.000377 -0.009699 -0.012434 0.002677 8 H 0.000291 -0.000069 0.000006 0.001373 0.000686 -0.000098 9 C -0.009599 -0.012480 0.002671 -0.018657 0.001399 0.000377 10 H 0.001362 0.000687 -0.000098 0.000293 -0.000069 0.000006 11 H -0.050012 -0.000700 -0.000812 0.005445 -0.000175 -0.000125 12 H 0.005444 -0.000175 -0.000125 -0.049998 -0.000704 -0.000811 13 C 5.061493 0.352001 0.372536 0.339177 -0.030479 -0.032916 14 H 0.352001 0.608770 -0.040789 -0.030484 -0.014025 0.004665 15 H 0.372536 -0.040789 0.604332 -0.032926 0.004660 -0.013179 16 C 0.339177 -0.030484 -0.032926 5.061518 0.352043 0.372511 17 H -0.030479 -0.014025 0.004660 0.352043 0.608645 -0.040761 18 H -0.032916 0.004665 -0.013179 0.372511 -0.040761 0.604317 19 O 0.001085 -0.000046 -0.000035 -0.007168 0.016347 0.000098 20 O -0.007178 0.016375 0.000097 0.001089 -0.000046 -0.000035 21 C -0.000422 -0.000780 -0.000022 -0.000415 -0.000779 -0.000022 22 H 0.000559 -0.001639 0.000046 0.000553 -0.001628 0.000046 23 H 0.000098 0.000317 -0.000002 0.000098 0.000315 -0.000002 19 20 21 22 23 1 C 0.001077 0.000994 -0.000148 -0.000070 0.000013 2 C -0.021088 -0.000631 0.000315 0.000909 -0.000132 3 C -0.000631 -0.021048 0.000315 0.000907 -0.000132 4 C 0.000992 0.001067 -0.000147 -0.000069 0.000013 5 H -0.000032 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C 0.209093 -0.032254 -0.052139 0.005197 0.003053 8 H -0.037960 0.002414 0.005570 -0.000368 0.000111 9 C -0.032232 0.209218 -0.052113 0.005197 0.003054 10 H 0.002416 -0.037949 0.005574 -0.000368 0.000110 11 H -0.000023 0.001397 -0.000093 0.000011 0.000001 12 H 0.001400 -0.000023 -0.000094 0.000011 0.000001 13 C 0.001085 -0.007178 -0.000422 0.000559 0.000098 14 H -0.000046 0.016375 -0.000780 -0.001639 0.000317 15 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 16 C -0.007168 0.001089 -0.000415 0.000553 0.000098 17 H 0.016347 -0.000046 -0.000779 -0.001628 0.000315 18 H 0.000098 -0.000035 -0.000022 0.000046 -0.000002 19 O 8.238616 -0.040230 0.246449 -0.047736 -0.037526 20 O -0.040230 8.238370 0.246405 -0.047725 -0.037525 21 C 0.246449 0.246405 4.680569 0.357235 0.364823 22 H -0.047736 -0.047725 0.357235 0.641473 -0.062043 23 H -0.037526 -0.037525 0.364823 -0.062043 0.610378 Mulliken charges: 1 1 C -0.107676 2 C -0.157053 3 C -0.157052 4 C -0.107628 5 H 0.115473 6 H 0.115479 7 C 0.082666 8 H 0.169492 9 C 0.082827 10 H 0.169526 11 H 0.127130 12 H 0.127166 13 C -0.277771 14 H 0.144556 15 H 0.143586 16 C -0.277650 17 H 0.144562 18 H 0.143590 19 O -0.492868 20 O -0.492752 21 C 0.199918 22 H 0.149501 23 H 0.154979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007797 2 C -0.029887 3 C -0.029921 4 C 0.007851 7 C 0.252158 9 C 0.252353 13 C 0.010371 16 C 0.010502 19 O -0.492868 20 O -0.492752 21 C 0.504397 APT charges: 1 1 C -0.484407 2 C -0.593052 3 C -0.593016 4 C -0.484125 5 H 0.584543 6 H 0.584552 7 C -0.365376 8 H 0.518048 9 C -0.365082 10 H 0.517914 11 H 0.460279 12 H 0.460235 13 C -0.861168 14 H 0.334796 15 H 0.546194 16 C -0.861219 17 H 0.335018 18 H 0.546127 19 O -0.345585 20 O -0.345340 21 C -0.539903 22 H 0.319982 23 H 0.630585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100137 2 C -0.132817 3 C -0.132737 4 C 0.100427 7 C 0.152671 9 C 0.152832 13 C 0.019823 16 C 0.019927 19 O -0.345585 20 O -0.345340 21 C 0.410664 Electronic spatial extent (au): = 1390.8512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= -0.0004 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8580 YY= -66.1590 ZZ= -61.7277 XY= 0.0001 XZ= -2.6007 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5774 ZZ= 2.8539 XY= 0.0001 XZ= -2.6007 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8819 YYY= 0.0033 ZZZ= -2.9501 XYY= 5.2703 XXY= -0.0090 XXZ= 1.4960 XZZ= -3.9417 YZZ= -0.0023 YYZ= -5.0895 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6072 YYYY= -454.7166 ZZZZ= -407.1496 XXXY= 0.0086 XXXZ= -19.5252 YYYX= -0.0086 YYYZ= -0.0024 ZZZX= 0.3698 ZZZY= 0.0090 XXYY= -253.5498 XXZZ= -216.4314 YYZZ= -137.9512 XXYZ= -0.0061 YYXZ= -3.5025 ZZXY= -0.0038 N-N= 6.604921371330D+02 E-N=-2.486038453702D+03 KE= 4.958097230141D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170464 29.026894 2 O -19.170405 29.026906 3 O -10.293254 15.889667 4 O -10.241233 15.882508 5 O -10.240705 15.893944 6 O -10.188209 15.889928 7 O -10.188160 15.886555 8 O -10.180506 15.882656 9 O -10.180309 15.889291 10 O -10.166789 15.876197 11 O -10.166276 15.886095 12 O -1.088067 2.283550 13 O -0.999381 2.767629 14 O -0.835090 1.394733 15 O -0.760560 1.677565 16 O -0.734141 1.497489 17 O -0.732317 1.513709 18 O -0.641322 1.900788 19 O -0.612370 1.610689 20 O -0.599433 1.542572 21 O -0.587121 1.401540 22 O -0.527542 1.247123 23 O -0.511446 1.103896 24 O -0.493567 1.049527 25 O -0.470942 1.359512 26 O -0.443158 1.029598 27 O -0.442920 1.606758 28 O -0.434988 1.690125 29 O -0.406483 1.392627 30 O -0.399563 1.219074 31 O -0.388393 1.811902 32 O -0.385878 1.223256 33 O -0.372180 1.422717 34 O -0.355787 1.384967 35 O -0.347162 2.474014 36 O -0.324466 1.482215 37 O -0.317514 1.405657 38 O -0.313652 1.774109 39 O -0.279443 1.502773 40 O -0.202596 1.352061 41 O -0.183880 1.752046 42 V 0.000721 1.510730 43 V 0.017754 1.637719 44 V 0.080531 0.954754 45 V 0.107042 1.041210 46 V 0.113927 1.991244 47 V 0.120990 0.961972 48 V 0.125981 1.514199 49 V 0.132773 1.334225 50 V 0.144511 1.273891 51 V 0.146387 1.254358 52 V 0.164471 1.925218 53 V 0.168394 1.646602 54 V 0.175842 1.299112 55 V 0.191586 1.262997 56 V 0.192274 1.997362 57 V 0.203077 1.233103 58 V 0.228756 1.228983 59 V 0.235376 1.167285 60 V 0.242943 1.427064 61 V 0.252968 1.464686 62 V 0.309574 1.689259 63 V 0.313869 1.507978 64 V 0.327909 1.919658 65 V 0.358499 2.544739 66 V 0.437482 1.981371 67 V 0.471549 1.808650 68 V 0.475947 1.813589 69 V 0.493240 1.677197 70 V 0.513319 2.067505 71 V 0.522677 1.954563 72 V 0.542359 2.476064 73 V 0.544412 1.920922 74 V 0.552826 1.951946 75 V 0.561826 2.276917 76 V 0.574688 2.142184 77 V 0.605498 2.269783 78 V 0.618994 1.980581 79 V 0.636761 1.989828 80 V 0.646226 2.490648 81 V 0.677819 2.473561 82 V 0.688275 2.500649 83 V 0.708630 2.479267 84 V 0.722636 2.480911 85 V 0.745076 2.569318 86 V 0.771353 2.526420 87 V 0.778574 2.228676 88 V 0.801064 2.668507 89 V 0.807658 2.458871 90 V 0.816145 2.575388 91 V 0.834055 2.514379 92 V 0.850854 2.703460 93 V 0.851670 2.261507 94 V 0.856992 2.778638 95 V 0.881771 2.805739 96 V 0.882703 2.626983 97 V 0.888647 2.728155 98 V 0.893908 2.460790 99 V 0.896012 2.577689 100 V 0.913989 2.683372 101 V 0.924728 2.584072 102 V 0.941919 2.582411 103 V 0.952610 2.695565 104 V 1.007932 2.239735 105 V 1.014844 2.432100 106 V 1.026742 2.835782 107 V 1.038007 2.336637 108 V 1.097693 3.175247 109 V 1.098688 2.942279 110 V 1.129622 2.461392 111 V 1.187423 2.704044 112 V 1.188655 3.034848 113 V 1.223289 2.411823 114 V 1.236779 2.496310 115 V 1.281789 2.619705 116 V 1.292370 2.575473 117 V 1.378408 2.658505 118 V 1.379605 2.833235 119 V 1.428298 2.612375 120 V 1.444442 2.590134 121 V 1.451025 2.632948 122 V 1.482621 2.611978 123 V 1.502765 2.854144 124 V 1.518714 2.815227 125 V 1.531074 2.760559 126 V 1.622117 2.793492 127 V 1.647034 2.764979 128 V 1.665598 2.877729 129 V 1.713855 2.911107 130 V 1.736633 2.905639 131 V 1.771981 2.929586 132 V 1.775585 3.074869 133 V 1.795630 3.099270 134 V 1.855946 3.224054 135 V 1.862814 3.107743 136 V 1.899397 3.317565 137 V 1.915595 3.229665 138 V 1.931418 3.860009 139 V 1.969238 3.391267 140 V 1.987780 3.402571 141 V 1.993938 3.617351 142 V 2.005381 3.415448 143 V 2.027562 3.666319 144 V 2.032419 3.533195 145 V 2.057490 3.452217 146 V 2.104230 3.471037 147 V 2.128638 3.540774 148 V 2.158743 3.709484 149 V 2.163824 3.695981 150 V 2.218037 3.479209 151 V 2.240127 3.497998 152 V 2.258277 3.596338 153 V 2.270196 3.522946 154 V 2.304386 3.965391 155 V 2.314273 3.629576 156 V 2.320769 3.612407 157 V 2.385448 3.744576 158 V 2.409864 3.826056 159 V 2.411495 3.714498 160 V 2.445144 3.898578 161 V 2.457675 3.856357 162 V 2.484102 3.901097 163 V 2.525442 3.951539 164 V 2.547644 4.029973 165 V 2.595653 4.300208 166 V 2.629258 4.423222 167 V 2.673326 4.227765 168 V 2.691285 4.250895 169 V 2.698577 4.367734 170 V 2.704146 4.335411 171 V 2.736984 4.261364 172 V 2.756546 4.301677 173 V 2.834026 4.415926 174 V 2.849178 4.641252 175 V 2.859954 4.635390 176 V 2.945425 4.770683 177 V 3.118573 4.888357 178 V 3.142446 4.867349 179 V 4.014551 10.856308 180 V 4.145370 10.684707 181 V 4.149651 10.153534 182 V 4.251767 10.325686 183 V 4.276324 10.302810 184 V 4.373840 10.564964 185 V 4.412391 10.414676 186 V 4.467993 10.422205 187 V 4.512056 10.458645 188 V 4.677925 10.784328 189 V 4.940995 11.864945 Total kinetic energy from orbitals= 4.958097230141D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.515 0.029 175.146 -1.199 -0.019 128.425 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 0.018780977 -0.018650094 0.000440880 2 6 -0.019784436 -0.001080020 -0.007038903 3 6 -0.019818199 0.001053410 -0.006983519 4 6 0.018781089 0.018700139 0.000394480 5 1 -0.000352541 0.000822862 -0.002246815 6 1 -0.000355864 -0.000819675 -0.002234072 7 6 -0.001352407 0.021284152 0.022337071 8 1 -0.003596051 -0.005376292 -0.009534894 9 6 -0.001358387 -0.021269367 0.022354167 10 1 -0.003594913 0.005362943 -0.009567254 11 1 0.004454865 -0.000260823 0.000195510 12 1 0.004466751 0.000248345 0.000202304 13 6 -0.000915652 -0.008978408 0.012532128 14 1 0.008491625 0.000233353 -0.003083685 15 1 -0.004639944 0.001714186 -0.004545401 16 6 -0.000884030 0.008972469 0.012552688 17 1 0.008479791 -0.000243766 -0.003090496 18 1 -0.004649802 -0.001707094 -0.004550960 19 8 -0.007532139 -0.017475294 -0.001549096 20 8 -0.007539095 0.017455170 -0.001511890 21 6 0.021045357 0.000018533 -0.021535467 22 1 -0.007452980 0.000000694 -0.001850223 23 1 -0.000674013 -0.000005422 0.008313448 ------------------------------------------------------------------- Cartesian Forces: Max 0.022354167 RMS 0.010077896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015363649 RMS 0.003645802 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18888 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27579 0.28273 0.29852 0.30386 Eigenvalues --- 0.31020 0.32082 0.33255 0.33973 0.35162 Eigenvalues --- 0.35182 0.36042 0.36145 0.38798 0.38924 Eigenvalues --- 0.40724 0.41002 0.43352 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55236 -0.55174 0.18649 -0.18640 -0.13894 D67 R13 D56 D54 D6 1 0.13873 0.13837 0.11772 -0.11764 0.11479 RFO step: Lambda0=4.426802852D-03 Lambda=-1.42271501D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191748 RMS(Int)= 0.00050418 Iteration 2 RMS(Cart)= 0.00052604 RMS(Int)= 0.00021427 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62804 0.01532 0.00000 -0.00360 -0.00385 2.62419 R2 2.65756 -0.01364 0.00000 -0.00165 -0.00217 2.65539 R3 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R4 4.05085 0.00081 0.00000 0.17533 0.17549 4.22634 R5 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R6 2.84865 0.00306 0.00000 0.00835 0.00848 2.85713 R7 2.62777 0.01536 0.00000 -0.00348 -0.00372 2.62404 R8 4.05431 0.00080 0.00000 0.17488 0.17505 4.22935 R9 2.05899 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R10 2.84858 0.00304 0.00000 0.00835 0.00848 2.85706 R11 2.05104 0.00171 0.00000 0.00357 0.00357 2.05462 R12 2.02859 0.00226 0.00000 0.00373 0.00373 2.03231 R13 2.64712 0.00409 0.00000 -0.01750 -0.01695 2.63018 R14 2.66921 -0.00858 0.00000 -0.02618 -0.02638 2.64283 R15 2.02843 0.00229 0.00000 0.00380 0.00380 2.03223 R16 2.66885 -0.00857 0.00000 -0.02607 -0.02626 2.64258 R17 2.09496 -0.00749 0.00000 -0.01619 -0.01604 2.07892 R18 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R19 2.91200 0.00339 0.00000 0.02077 0.02069 2.93269 R20 4.29098 0.00203 0.00000 0.05769 0.05775 4.34874 R21 2.09493 -0.00748 0.00000 -0.01618 -0.01603 2.07890 R22 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R23 4.29356 0.00202 0.00000 0.05755 0.05761 4.35117 R24 2.74455 -0.01321 0.00000 -0.03749 -0.03754 2.70701 R25 2.74465 -0.01322 0.00000 -0.03750 -0.03755 2.70710 R26 2.07411 -0.00234 0.00000 -0.00115 -0.00142 2.07269 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07567 A1 2.05841 -0.00022 0.00000 0.00589 0.00566 2.06407 A2 2.11457 -0.00009 0.00000 -0.00847 -0.00856 2.10601 A3 2.09703 -0.00005 0.00000 -0.00223 -0.00238 2.09465 A4 1.66928 0.00669 0.00000 0.03130 0.03107 1.70035 A5 2.10628 -0.00134 0.00000 -0.01235 -0.01277 2.09351 A6 2.09754 -0.00052 0.00000 0.00062 0.00112 2.09866 A7 1.71091 0.00004 0.00000 0.00497 0.00547 1.71639 A8 1.69747 -0.00310 0.00000 -0.03401 -0.03408 1.66340 A9 2.00361 0.00024 0.00000 0.01008 0.01002 2.01363 A10 1.66862 0.00668 0.00000 0.03135 0.03112 1.69974 A11 2.10635 -0.00134 0.00000 -0.01236 -0.01278 2.09357 A12 2.09791 -0.00052 0.00000 0.00057 0.00107 2.09898 A13 1.71115 0.00003 0.00000 0.00499 0.00550 1.71665 A14 1.69667 -0.00308 0.00000 -0.03391 -0.03398 1.66270 A15 2.00368 0.00024 0.00000 0.01007 0.01002 2.01370 A16 2.05858 -0.00022 0.00000 0.00588 0.00565 2.06422 A17 2.09694 -0.00005 0.00000 -0.00219 -0.00235 2.09459 A18 2.11451 -0.00009 0.00000 -0.00849 -0.00857 2.10593 A19 1.53340 0.00303 0.00000 0.00489 0.00423 1.53763 A20 1.88124 -0.00063 0.00000 -0.00872 -0.00867 1.87258 A21 1.79129 0.00539 0.00000 0.01995 0.01979 1.81108 A22 2.30086 -0.00510 0.00000 -0.03753 -0.03733 2.26353 A23 1.94082 0.00391 0.00000 0.03390 0.03380 1.97462 A24 1.90591 -0.00244 0.00000 -0.00156 -0.00172 1.90419 A25 1.88054 -0.00063 0.00000 -0.00865 -0.00859 1.87195 A26 1.53234 0.00303 0.00000 0.00509 0.00443 1.53677 A27 1.79121 0.00537 0.00000 0.01992 0.01976 1.81098 A28 2.30144 -0.00510 0.00000 -0.03767 -0.03746 2.26398 A29 1.90614 -0.00242 0.00000 -0.00157 -0.00173 1.90441 A30 1.94110 0.00391 0.00000 0.03390 0.03380 1.97490 A31 1.91815 -0.00015 0.00000 0.00338 0.00377 1.92192 A32 1.88384 0.00038 0.00000 -0.00509 -0.00513 1.87871 A33 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A34 1.84589 -0.00035 0.00000 -0.00170 -0.00182 1.84407 A35 1.93011 0.00093 0.00000 0.00727 0.00708 1.93720 A36 1.91233 0.00039 0.00000 -0.00333 -0.00305 1.90929 A37 2.14731 -0.00067 0.00000 0.00465 0.00479 2.15210 A38 1.96884 -0.00115 0.00000 -0.00092 -0.00128 1.96756 A39 1.91822 -0.00015 0.00000 0.00339 0.00378 1.92200 A40 1.88373 0.00037 0.00000 -0.00513 -0.00517 1.87857 A41 1.93015 0.00092 0.00000 0.00722 0.00704 1.93719 A42 1.91227 0.00040 0.00000 -0.00329 -0.00300 1.90927 A43 1.84598 -0.00035 0.00000 -0.00169 -0.00182 1.84416 A44 2.14611 -0.00066 0.00000 0.00475 0.00489 2.15099 A45 1.87447 0.00013 0.00000 -0.00447 -0.00447 1.87001 A46 1.87447 0.00011 0.00000 -0.00451 -0.00451 1.86996 A47 1.86183 0.00452 0.00000 0.01072 0.01078 1.87261 A48 1.89788 -0.00030 0.00000 0.00784 0.00761 1.90548 A49 1.88860 0.00115 0.00000 0.01767 0.01731 1.90591 A50 1.89784 -0.00031 0.00000 0.00782 0.00758 1.90542 A51 1.88852 0.00114 0.00000 0.01769 0.01733 1.90584 A52 2.02282 -0.00536 0.00000 -0.05675 -0.05655 1.96626 A53 1.07234 -0.00008 0.00000 -0.00571 -0.00590 1.06644 A54 1.81205 -0.00010 0.00000 -0.00102 -0.00104 1.81101 A55 1.81194 -0.00010 0.00000 -0.00098 -0.00100 1.81094 D1 -1.16025 0.00334 0.00000 0.01123 0.01154 -1.14871 D2 -2.95471 -0.00061 0.00000 -0.01149 -0.01120 -2.96591 D3 0.61632 0.00369 0.00000 -0.00946 -0.00928 0.60704 D4 1.80787 0.00098 0.00000 -0.02035 -0.02021 1.78765 D5 0.01341 -0.00297 0.00000 -0.04308 -0.04295 -0.02954 D6 -2.69875 0.00133 0.00000 -0.04105 -0.04103 -2.73978 D7 -0.00021 0.00000 0.00000 0.00004 0.00003 -0.00018 D8 2.96979 -0.00234 0.00000 -0.03182 -0.03209 2.93770 D9 -2.97014 0.00234 0.00000 0.03195 0.03222 -2.93792 D10 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 D11 -1.31401 0.00195 0.00000 0.02335 0.02341 -1.29060 D12 1.01673 -0.00248 0.00000 -0.01742 -0.01717 0.99957 D13 3.02744 -0.00299 0.00000 -0.01347 -0.01353 3.01392 D14 0.81745 0.00211 0.00000 0.01880 0.01892 0.83637 D15 -3.13499 -0.00233 0.00000 -0.02197 -0.02166 3.12654 D16 -1.12428 -0.00284 0.00000 -0.01802 -0.01802 -1.14230 D17 2.84938 0.00168 0.00000 0.02274 0.02295 2.87233 D18 -1.10306 -0.00275 0.00000 -0.01803 -0.01763 -1.12069 D19 0.90765 -0.00327 0.00000 -0.01408 -0.01399 0.89366 D20 -0.58756 -0.00323 0.00000 0.01123 0.01105 -0.57652 D21 -2.75033 -0.00349 0.00000 -0.00005 -0.00006 -2.75040 D22 1.52761 -0.00320 0.00000 0.00300 0.00296 1.53057 D23 1.17310 0.00265 0.00000 0.02739 0.02696 1.20006 D24 -0.98967 0.00238 0.00000 0.01611 0.01585 -0.97382 D25 -2.99492 0.00267 0.00000 0.01915 0.01887 -2.97604 D26 2.95949 0.00120 0.00000 0.01828 0.01813 2.97762 D27 0.79672 0.00093 0.00000 0.00700 0.00702 0.80375 D28 -1.20852 0.00122 0.00000 0.01004 0.01004 -1.19848 D29 1.15979 -0.00333 0.00000 -0.01116 -0.01147 1.14832 D30 -1.80839 -0.00098 0.00000 0.02036 0.02022 -1.78818 D31 2.95413 0.00061 0.00000 0.01163 0.01133 2.96546 D32 -0.01406 0.00297 0.00000 0.04315 0.04302 0.02897 D33 -0.61551 -0.00369 0.00000 0.00938 0.00920 -0.60630 D34 2.69949 -0.00134 0.00000 0.04091 0.04089 2.74039 D35 -1.01709 0.00249 0.00000 0.01745 0.01720 -0.99989 D36 1.31368 -0.00195 0.00000 -0.02333 -0.02339 1.29029 D37 -3.02774 0.00299 0.00000 0.01351 0.01357 -3.01417 D38 3.13466 0.00234 0.00000 0.02200 0.02169 -3.12683 D39 -0.81776 -0.00211 0.00000 -0.01877 -0.01890 -0.83666 D40 1.12401 0.00284 0.00000 0.01807 0.01806 1.14207 D41 1.10279 0.00276 0.00000 0.01804 0.01764 1.12043 D42 -2.84963 -0.00168 0.00000 -0.02274 -0.02294 -2.87258 D43 -0.90786 0.00326 0.00000 0.01410 0.01401 -0.89385 D44 2.74857 0.00349 0.00000 0.00018 0.00019 2.74876 D45 -1.52945 0.00320 0.00000 -0.00286 -0.00282 -1.53227 D46 0.58588 0.00322 0.00000 -0.01114 -0.01096 0.57493 D47 0.98909 -0.00238 0.00000 -0.01609 -0.01584 0.97326 D48 2.99426 -0.00267 0.00000 -0.01913 -0.01885 2.97541 D49 -1.17359 -0.00265 0.00000 -0.02741 -0.02698 -1.20057 D50 -0.79718 -0.00093 0.00000 -0.00705 -0.00708 -0.80426 D51 1.20798 -0.00122 0.00000 -0.01009 -0.01009 1.19790 D52 -2.95987 -0.00120 0.00000 -0.01837 -0.01822 -2.97809 D53 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D54 -1.80531 -0.00098 0.00000 0.02172 0.02141 -1.78390 D55 1.93354 0.00478 0.00000 0.01810 0.01785 1.95139 D56 1.80767 0.00098 0.00000 -0.02210 -0.02178 1.78589 D57 0.00214 0.00000 0.00000 -0.00038 -0.00037 0.00177 D58 -2.54219 0.00576 0.00000 -0.00400 -0.00394 -2.54613 D59 -1.93343 -0.00478 0.00000 -0.01810 -0.01785 -1.95128 D60 2.54423 -0.00577 0.00000 0.00362 0.00356 2.54779 D61 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D62 -1.95662 -0.00008 0.00000 0.01354 0.01351 -1.94311 D63 2.70991 -0.00651 0.00000 -0.00800 -0.00825 2.70166 D64 0.03614 0.00083 0.00000 0.01266 0.01257 0.04872 D65 1.95605 0.00008 0.00000 -0.01347 -0.01344 1.94261 D66 -0.03598 -0.00082 0.00000 -0.01265 -0.01256 -0.04854 D67 -2.71161 0.00650 0.00000 0.00826 0.00852 -2.70309 D68 -1.72232 0.00041 0.00000 -0.02537 -0.02539 -1.74770 D69 2.53168 0.00023 0.00000 -0.02014 -0.02024 2.51145 D70 0.46276 -0.00052 0.00000 -0.01901 -0.01927 0.44349 D71 0.00101 0.00000 0.00000 -0.00006 -0.00006 0.00094 D72 2.15718 -0.00034 0.00000 0.00914 0.00929 2.16648 D73 -2.09786 0.00001 0.00000 0.00933 0.00937 -2.08849 D74 -2.15507 0.00034 0.00000 -0.00927 -0.00942 -2.16449 D75 0.00111 0.00000 0.00000 -0.00007 -0.00007 0.00104 D76 2.02925 0.00035 0.00000 0.00012 0.00001 2.02926 D77 2.10007 -0.00001 0.00000 -0.00945 -0.00950 2.09057 D78 -2.02694 -0.00035 0.00000 -0.00025 -0.00014 -2.02708 D79 0.00120 0.00000 0.00000 -0.00006 -0.00006 0.00114 D80 -0.50807 0.00079 0.00000 0.02369 0.02382 -0.48425 D81 1.20934 0.00071 0.00000 0.02212 0.02222 1.23156 D82 1.72124 -0.00040 0.00000 0.02542 0.02544 1.74667 D83 -0.46389 0.00052 0.00000 0.01906 0.01931 -0.44458 D84 -2.53281 -0.00023 0.00000 0.02016 0.02025 -2.51256 D85 0.50848 -0.00079 0.00000 -0.02368 -0.02382 0.48466 D86 -1.20911 -0.00071 0.00000 -0.02205 -0.02215 -1.23126 D87 -0.05708 -0.00152 0.00000 -0.02048 -0.02051 -0.07759 D88 1.98692 0.00038 0.00000 -0.00158 -0.00167 1.98525 D89 -2.08552 -0.00575 0.00000 -0.05533 -0.05565 -2.14118 D90 0.05702 0.00152 0.00000 0.02047 0.02051 0.07753 D91 -1.98701 -0.00038 0.00000 0.00156 0.00165 -1.98536 D92 2.08552 0.00574 0.00000 0.05531 0.05563 2.14115 D93 -1.56408 -0.00245 0.00000 -0.00749 -0.00744 -1.57153 D94 -0.45613 -0.00257 0.00000 -0.01374 -0.01389 -0.47002 D95 0.45680 0.00257 0.00000 0.01369 0.01384 0.47064 D96 1.56476 0.00246 0.00000 0.00744 0.00739 1.57215 D97 2.58788 0.00006 0.00000 0.00310 0.00320 2.59109 D98 -2.58734 -0.00006 0.00000 -0.00315 -0.00324 -2.59059 Item Value Threshold Converged? Maximum Force 0.015364 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121695 0.001800 NO RMS Displacement 0.031920 0.001200 NO Predicted change in Energy=-4.925458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072269 0.702945 -0.677936 2 6 0 1.134634 1.360195 0.107715 3 6 0 1.135798 -1.360221 0.107813 4 6 0 2.072730 -0.702226 -0.677913 5 1 0 2.656267 1.246985 -1.416221 6 1 0 2.657076 -1.245861 -1.416241 7 6 0 -0.689427 0.696167 -1.003020 8 1 0 -0.419649 1.383354 -1.785066 9 6 0 -0.689553 -0.695662 -1.003693 10 1 0 -0.418627 -1.382488 -1.785599 11 1 0 1.000130 -2.436064 0.006099 12 1 0 0.998484 2.436015 0.006297 13 6 0 0.709970 -0.776132 1.435715 14 1 0 -0.275910 -1.170263 1.723746 15 1 0 1.412372 -1.142321 2.202442 16 6 0 0.710016 0.775783 1.435905 17 1 0 -0.275534 1.169887 1.725058 18 1 0 1.413313 1.141721 2.201925 19 8 0 -1.746805 1.153552 -0.210162 20 8 0 -1.746748 -1.153861 -0.211290 21 6 0 -2.384198 -0.000416 0.350299 22 1 0 -2.237143 -0.000978 1.437214 23 1 0 -3.445397 -0.000338 0.066876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388662 0.000000 3 C 2.398131 2.720416 0.000000 4 C 1.405172 2.398086 1.388583 0.000000 5 H 1.087243 2.156517 3.381128 2.164495 0.000000 6 H 2.164473 3.381095 2.156410 1.087257 2.492846 7 C 2.780772 2.236485 2.965490 3.112991 3.415817 8 H 2.810400 2.449276 3.678262 3.433276 3.100952 9 C 3.112857 2.964697 2.238077 2.781435 3.890831 10 H 3.432275 3.676896 2.449846 2.810086 4.062701 11 H 3.386852 3.800000 1.089123 2.150473 4.281429 12 H 2.150516 1.089133 3.800075 3.386843 2.487085 13 C 2.917370 2.551042 1.511890 2.515949 4.001826 14 H 3.845897 3.317289 2.154122 3.391627 4.929517 15 H 3.483826 3.275302 2.124015 2.987675 4.511184 16 C 2.515822 1.511929 2.551006 2.917144 3.484903 17 H 3.391842 2.154203 3.317949 3.846222 4.297562 18 H 2.986695 2.123937 3.274452 3.482592 3.827140 19 O 3.873911 2.906276 3.837912 4.272184 4.566219 20 O 4.272046 3.837265 2.907487 3.874289 5.157757 21 C 4.627319 3.780514 3.781302 4.627522 5.484787 22 H 4.851844 3.871594 3.871896 4.851856 5.800428 23 H 5.611951 4.778012 4.778945 5.612226 6.402007 6 7 8 9 10 6 H 0.000000 7 C 3.891183 0.000000 8 H 4.063870 1.075454 0.000000 9 C 3.416553 1.391829 2.237342 0.000000 10 H 3.100813 2.237536 2.765841 1.075410 0.000000 11 H 2.486987 3.699162 4.451067 2.627490 2.516561 12 H 4.281443 2.625802 2.515587 3.698236 4.449726 13 C 3.485042 3.173863 4.038917 2.813512 3.466736 14 H 4.297399 3.330137 4.342048 2.799155 3.518651 15 H 3.828169 4.251186 5.063156 3.859649 4.394850 16 C 4.001603 2.813030 3.466979 3.174205 4.038571 17 H 4.929889 2.799667 3.519561 3.331331 4.342788 18 H 4.509836 3.858978 4.394797 4.251354 5.062409 19 O 5.158099 1.398526 2.072312 2.273119 3.267653 20 O 4.566621 2.273185 3.267326 1.398396 2.072347 21 C 5.485092 2.277926 3.214662 2.277824 3.214910 22 H 5.800458 2.972571 3.950031 2.972481 3.949948 23 H 6.402432 3.037296 3.807813 3.037149 3.808325 11 12 13 14 15 11 H 0.000000 12 H 4.872079 0.000000 13 C 2.209834 3.527657 0.000000 14 H 2.486129 4.192726 1.100118 0.000000 15 H 2.582176 4.218868 1.102421 1.755057 0.000000 16 C 3.527672 2.209834 1.551914 2.200453 2.181743 17 H 4.193450 2.486030 2.200438 2.340150 2.902279 18 H 4.218165 2.582260 2.181726 2.902998 2.284042 19 O 4.525237 3.037792 3.531053 3.362090 4.590434 20 O 3.039184 4.524473 2.981739 2.430637 3.975710 21 C 4.183842 4.182950 3.369531 2.774848 4.375880 22 H 4.296238 4.296015 3.047349 2.301252 3.899640 23 H 5.069435 5.068290 4.443271 3.762924 5.427954 16 17 18 19 20 16 C 0.000000 17 H 1.100107 0.000000 18 H 1.102418 1.755107 0.000000 19 O 2.981311 2.431046 3.975506 0.000000 20 O 3.531638 3.363588 4.591219 2.307414 0.000000 21 C 3.369745 2.775975 4.376539 1.432490 1.432537 22 H 3.047803 2.302540 3.900817 2.070560 2.070553 23 H 4.443429 3.763912 5.428609 2.072058 2.072053 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.098395 1.826939 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.067794 0.702892 -0.708298 2 6 0 1.141596 1.360149 0.090797 3 6 0 1.142654 -1.360267 0.090778 4 6 0 2.068200 -0.702280 -0.708334 5 1 0 2.641122 1.246936 -1.454896 6 1 0 2.641832 -1.245910 -1.455020 7 6 0 -0.698297 0.696234 -0.993581 8 1 0 -0.439780 1.383439 -1.779405 9 6 0 -0.698487 -0.695595 -0.994303 10 1 0 -0.438876 -1.382402 -1.780055 11 1 0 1.005492 -2.436101 -0.009011 12 1 0 1.004043 2.435978 -0.008610 13 6 0 0.736015 -0.776211 1.424696 14 1 0 -0.245631 -1.170314 1.726879 15 1 0 1.449369 -1.142456 2.181215 16 6 0 0.736124 0.775703 1.424943 17 1 0 -0.245143 1.169836 1.728272 18 1 0 1.450394 1.141586 2.180769 19 8 0 -1.744130 1.153631 -0.185562 20 8 0 -1.744180 -1.153782 -0.186776 21 6 0 -2.373432 -0.000333 0.383976 22 1 0 -2.210740 -0.000942 1.468661 23 1 0 -3.438602 -0.000203 0.115864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063306 1.0592065 0.9899579 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2993569065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000016 -0.006234 0.000018 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813159 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0093 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 0.008265041 -0.006037234 0.001200197 2 6 -0.008629166 -0.000579266 -0.003669963 3 6 -0.008646893 0.000574205 -0.003656808 4 6 0.008263575 0.006053874 0.001186065 5 1 -0.000582245 0.000240158 -0.001147709 6 1 -0.000581779 -0.000239821 -0.001141763 7 6 0.000802578 0.009569597 0.009100995 8 1 -0.001629554 -0.002793161 -0.004241128 9 6 0.000821156 -0.009569749 0.009116449 10 1 -0.001641843 0.002790034 -0.004255765 11 1 0.002382508 -0.000226789 0.000478231 12 1 0.002386431 0.000223304 0.000481598 13 6 0.000196849 -0.002874545 0.004852524 14 1 0.003328148 -0.000544301 -0.001795662 15 1 -0.001502252 0.000583796 -0.001408338 16 6 0.000207829 0.002871182 0.004859425 17 1 0.003321472 0.000538829 -0.001799021 18 1 -0.001507205 -0.000580686 -0.001408847 19 8 -0.004062443 -0.005752419 -0.001406484 20 8 -0.004059563 0.005747800 -0.001393931 21 6 0.007248230 0.000005932 -0.007825705 22 1 -0.003956007 0.000001581 0.000136252 23 1 -0.000424868 -0.000002320 0.003739388 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569749 RMS 0.004101607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766339 RMS 0.001409020 Search for a saddle point. Step number 2 out of a maximum of 138 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 --- -0.04203 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12182 0.12729 0.15491 0.16236 Eigenvalues --- 0.16922 0.18901 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29838 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38798 0.38923 Eigenvalues --- 0.40721 0.41001 0.43295 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55606 -0.55548 0.18269 -0.18263 -0.14321 D67 R13 D56 D54 D6 1 0.14305 0.13453 0.11443 -0.11438 0.11015 RFO step: Lambda0=7.649841438D-04 Lambda=-3.68872334D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751690 RMS(Int)= 0.00035337 Iteration 2 RMS(Cart)= 0.00034718 RMS(Int)= 0.00016650 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62419 0.00575 0.00000 -0.00478 -0.00491 2.61928 R2 2.65539 -0.00453 0.00000 0.00383 0.00356 2.65895 R3 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R4 4.22634 0.00085 0.00000 0.12903 0.12917 4.35551 R5 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R6 2.85713 0.00125 0.00000 0.00507 0.00511 2.86224 R7 2.62404 0.00577 0.00000 -0.00466 -0.00478 2.61926 R8 4.22935 0.00084 0.00000 0.12753 0.12767 4.35702 R9 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R10 2.85706 0.00125 0.00000 0.00512 0.00516 2.86222 R11 2.05462 0.00058 0.00000 0.00190 0.00190 2.05651 R12 2.03231 0.00089 0.00000 0.00286 0.00286 2.03518 R13 2.63018 0.00242 0.00000 -0.00814 -0.00772 2.62246 R14 2.64283 -0.00220 0.00000 -0.01154 -0.01154 2.63129 R15 2.03223 0.00090 0.00000 0.00293 0.00293 2.03516 R16 2.64258 -0.00220 0.00000 -0.01137 -0.01137 2.63122 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.34874 0.00153 0.00000 0.07407 0.07407 4.42280 R21 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R22 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.35117 0.00153 0.00000 0.07349 0.07349 4.42466 R24 2.70701 -0.00402 0.00000 -0.01493 -0.01504 2.69197 R25 2.70710 -0.00401 0.00000 -0.01498 -0.01509 2.69201 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07598 A1 2.06407 -0.00015 0.00000 0.00350 0.00338 2.06745 A2 2.10601 -0.00008 0.00000 -0.00660 -0.00683 2.09918 A3 2.09465 0.00001 0.00000 -0.00356 -0.00384 2.09080 A4 1.70035 0.00292 0.00000 0.02248 0.02236 1.72270 A5 2.09351 -0.00069 0.00000 -0.01164 -0.01206 2.08145 A6 2.09866 -0.00030 0.00000 0.00098 0.00121 2.09987 A7 1.71639 0.00018 0.00000 0.01628 0.01650 1.73289 A8 1.66340 -0.00130 0.00000 -0.02546 -0.02542 1.63798 A9 2.01363 0.00020 0.00000 0.00486 0.00496 2.01859 A10 1.69974 0.00292 0.00000 0.02278 0.02265 1.72239 A11 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A12 2.09898 -0.00030 0.00000 0.00084 0.00107 2.10005 A13 1.71665 0.00018 0.00000 0.01630 0.01653 1.73318 A14 1.66270 -0.00130 0.00000 -0.02518 -0.02515 1.63755 A15 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A16 2.06422 -0.00015 0.00000 0.00341 0.00329 2.06752 A17 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A18 2.10593 -0.00008 0.00000 -0.00656 -0.00679 2.09914 A19 1.53763 0.00144 0.00000 0.00804 0.00754 1.54517 A20 1.87258 -0.00033 0.00000 -0.00670 -0.00668 1.86589 A21 1.81108 0.00234 0.00000 0.03132 0.03125 1.84233 A22 2.26353 -0.00235 0.00000 -0.03636 -0.03618 2.22735 A23 1.97462 0.00161 0.00000 0.02153 0.02106 1.99568 A24 1.90419 -0.00096 0.00000 -0.00058 -0.00081 1.90338 A25 1.87195 -0.00033 0.00000 -0.00635 -0.00633 1.86561 A26 1.53677 0.00144 0.00000 0.00865 0.00816 1.54493 A27 1.81098 0.00233 0.00000 0.03139 0.03132 1.84230 A28 2.26398 -0.00235 0.00000 -0.03667 -0.03649 2.22750 A29 1.90441 -0.00095 0.00000 -0.00071 -0.00096 1.90345 A30 1.97490 0.00161 0.00000 0.02141 0.02091 1.99580 A31 1.92192 -0.00001 0.00000 -0.00741 -0.00717 1.91475 A32 1.87871 0.00009 0.00000 -0.00035 -0.00039 1.87833 A33 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A34 1.84407 -0.00013 0.00000 -0.00036 -0.00042 1.84365 A35 1.93720 0.00030 0.00000 0.01028 0.01014 1.94734 A36 1.90929 0.00015 0.00000 -0.00235 -0.00218 1.90711 A37 2.15210 0.00000 0.00000 0.00492 0.00475 2.15684 A38 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96726 A39 1.92200 -0.00001 0.00000 -0.00739 -0.00714 1.91485 A40 1.87857 0.00009 0.00000 -0.00033 -0.00037 1.87820 A41 1.93719 0.00030 0.00000 0.01026 0.01012 1.94731 A42 1.90927 0.00015 0.00000 -0.00233 -0.00217 1.90710 A43 1.84416 -0.00013 0.00000 -0.00041 -0.00047 1.84369 A44 2.15099 0.00000 0.00000 0.00521 0.00503 2.15603 A45 1.87001 0.00009 0.00000 -0.00300 -0.00316 1.86685 A46 1.86996 0.00008 0.00000 -0.00298 -0.00313 1.86683 A47 1.87261 0.00166 0.00000 0.00326 0.00292 1.87553 A48 1.90548 -0.00011 0.00000 0.01089 0.01094 1.91642 A49 1.90591 0.00048 0.00000 0.01016 0.01008 1.91599 A50 1.90542 -0.00011 0.00000 0.01091 0.01096 1.91638 A51 1.90584 0.00048 0.00000 0.01020 0.01012 1.91597 A52 1.96626 -0.00221 0.00000 -0.04331 -0.04328 1.92298 A53 1.06644 -0.00019 0.00000 -0.00779 -0.00787 1.05857 A54 1.81101 -0.00015 0.00000 -0.00279 -0.00278 1.80823 A55 1.81094 -0.00015 0.00000 -0.00268 -0.00268 1.80827 D1 -1.14871 0.00144 0.00000 0.00822 0.00833 -1.14038 D2 -2.96591 -0.00042 0.00000 -0.02196 -0.02167 -2.98758 D3 0.60704 0.00163 0.00000 -0.00777 -0.00765 0.59939 D4 1.78765 0.00026 0.00000 -0.02874 -0.02873 1.75892 D5 -0.02954 -0.00160 0.00000 -0.05892 -0.05874 -0.08828 D6 -2.73978 0.00045 0.00000 -0.04473 -0.04471 -2.78450 D7 -0.00018 0.00000 0.00000 0.00016 0.00016 -0.00002 D8 2.93770 -0.00118 0.00000 -0.03696 -0.03712 2.90058 D9 -2.93792 0.00118 0.00000 0.03725 0.03741 -2.90051 D10 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00009 D11 -1.29060 0.00100 0.00000 0.02571 0.02576 -1.26484 D12 0.99957 -0.00104 0.00000 -0.01171 -0.01156 0.98800 D13 3.01392 -0.00119 0.00000 -0.00072 -0.00080 3.01312 D14 0.83637 0.00107 0.00000 0.02330 0.02353 0.85990 D15 3.12654 -0.00097 0.00000 -0.01412 -0.01379 3.11274 D16 -1.14230 -0.00112 0.00000 -0.00314 -0.00303 -1.14533 D17 2.87233 0.00103 0.00000 0.02581 0.02595 2.89828 D18 -1.12069 -0.00101 0.00000 -0.01161 -0.01138 -1.13207 D19 0.89366 -0.00115 0.00000 -0.00063 -0.00061 0.89304 D20 -0.57652 -0.00147 0.00000 0.00860 0.00848 -0.56804 D21 -2.75040 -0.00157 0.00000 0.00088 0.00090 -2.74949 D22 1.53057 -0.00147 0.00000 0.00539 0.00534 1.53591 D23 1.20006 0.00110 0.00000 0.01963 0.01941 1.21947 D24 -0.97382 0.00100 0.00000 0.01192 0.01183 -0.96198 D25 -2.97604 0.00111 0.00000 0.01642 0.01627 -2.95977 D26 2.97762 0.00069 0.00000 0.02603 0.02602 3.00364 D27 0.80375 0.00059 0.00000 0.01832 0.01844 0.82219 D28 -1.19848 0.00070 0.00000 0.02282 0.02288 -1.17560 D29 1.14832 -0.00144 0.00000 -0.00812 -0.00824 1.14008 D30 -1.78818 -0.00026 0.00000 0.02887 0.02886 -1.75932 D31 2.96546 0.00042 0.00000 0.02226 0.02197 2.98744 D32 0.02897 0.00160 0.00000 0.05925 0.05907 0.08803 D33 -0.60630 -0.00163 0.00000 0.00739 0.00727 -0.59903 D34 2.74039 -0.00045 0.00000 0.04438 0.04436 2.78475 D35 -0.99989 0.00104 0.00000 0.01183 0.01169 -0.98821 D36 1.29029 -0.00100 0.00000 -0.02559 -0.02564 1.26465 D37 -3.01417 0.00119 0.00000 0.00084 0.00092 -3.01325 D38 -3.12683 0.00097 0.00000 0.01422 0.01389 -3.11294 D39 -0.83666 -0.00107 0.00000 -0.02319 -0.02343 -0.86008 D40 1.14207 0.00112 0.00000 0.00324 0.00313 1.14520 D41 1.12043 0.00101 0.00000 0.01171 0.01147 1.13190 D42 -2.87258 -0.00103 0.00000 -0.02571 -0.02585 -2.89843 D43 -0.89385 0.00115 0.00000 0.00072 0.00071 -0.89314 D44 2.74876 0.00157 0.00000 -0.00034 -0.00036 2.74840 D45 -1.53227 0.00147 0.00000 -0.00481 -0.00476 -1.53704 D46 0.57493 0.00147 0.00000 -0.00806 -0.00794 0.56699 D47 0.97326 -0.00100 0.00000 -0.01186 -0.01178 0.96148 D48 2.97541 -0.00111 0.00000 -0.01633 -0.01619 2.95923 D49 -1.20057 -0.00110 0.00000 -0.01958 -0.01936 -1.21993 D50 -0.80426 -0.00059 0.00000 -0.01842 -0.01854 -0.82280 D51 1.19790 -0.00069 0.00000 -0.02289 -0.02295 1.17495 D52 -2.97809 -0.00069 0.00000 -0.02613 -0.02612 -3.00421 D53 0.00022 0.00000 0.00000 -0.00007 -0.00007 0.00015 D54 -1.78390 -0.00053 0.00000 0.01197 0.01194 -1.77196 D55 1.95139 0.00209 0.00000 0.03282 0.03264 1.98403 D56 1.78589 0.00053 0.00000 -0.01319 -0.01315 1.77274 D57 0.00177 -0.00001 0.00000 -0.00115 -0.00114 0.00063 D58 -2.54613 0.00261 0.00000 0.01970 0.01957 -2.52656 D59 -1.95128 -0.00209 0.00000 -0.03279 -0.03261 -1.98389 D60 2.54779 -0.00262 0.00000 -0.02075 -0.02060 2.52719 D61 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D62 -1.94311 0.00021 0.00000 0.01934 0.01926 -1.92385 D63 2.70166 -0.00288 0.00000 -0.00953 -0.01003 2.69162 D64 0.04872 0.00057 0.00000 0.02678 0.02680 0.07551 D65 1.94261 -0.00021 0.00000 -0.01915 -0.01907 1.92354 D66 -0.04854 -0.00057 0.00000 -0.02696 -0.02697 -0.07551 D67 -2.70309 0.00289 0.00000 0.01039 0.01092 -2.69217 D68 -1.74770 -0.00017 0.00000 -0.02718 -0.02722 -1.77492 D69 2.51145 -0.00020 0.00000 -0.02294 -0.02305 2.48840 D70 0.44349 -0.00046 0.00000 -0.02534 -0.02556 0.41793 D71 0.00094 0.00000 0.00000 -0.00030 -0.00030 0.00065 D72 2.16648 -0.00007 0.00000 -0.00227 -0.00218 2.16430 D73 -2.08849 0.00004 0.00000 0.00179 0.00184 -2.08665 D74 -2.16449 0.00007 0.00000 0.00169 0.00161 -2.16289 D75 0.00104 0.00000 0.00000 -0.00028 -0.00028 0.00077 D76 2.02926 0.00011 0.00000 0.00378 0.00374 2.03300 D77 2.09057 -0.00004 0.00000 -0.00243 -0.00247 2.08810 D78 -2.02708 -0.00011 0.00000 -0.00440 -0.00435 -2.03143 D79 0.00114 0.00000 0.00000 -0.00034 -0.00034 0.00080 D80 -0.48425 0.00060 0.00000 0.03142 0.03140 -0.45284 D81 1.23156 0.00048 0.00000 0.02848 0.02848 1.26003 D82 1.74667 0.00017 0.00000 0.02747 0.02751 1.77418 D83 -0.44458 0.00046 0.00000 0.02561 0.02584 -0.41874 D84 -2.51256 0.00020 0.00000 0.02323 0.02334 -2.48922 D85 0.48466 -0.00060 0.00000 -0.03151 -0.03150 0.45316 D86 -1.23126 -0.00047 0.00000 -0.02839 -0.02839 -1.25965 D87 -0.07759 -0.00102 0.00000 -0.04306 -0.04323 -0.12083 D88 1.98525 -0.00028 0.00000 -0.02239 -0.02241 1.96284 D89 -2.14118 -0.00278 0.00000 -0.06251 -0.06258 -2.20375 D90 0.07753 0.00102 0.00000 0.04313 0.04330 0.12082 D91 -1.98536 0.00027 0.00000 0.02247 0.02249 -1.96287 D92 2.14115 0.00278 0.00000 0.06255 0.06262 2.20376 D93 -1.57153 -0.00082 0.00000 -0.00381 -0.00378 -1.57531 D94 -0.47002 -0.00106 0.00000 -0.01273 -0.01277 -0.48279 D95 0.47064 0.00106 0.00000 0.01249 0.01253 0.48317 D96 1.57215 0.00081 0.00000 0.00356 0.00354 1.57569 D97 2.59109 0.00012 0.00000 0.00438 0.00441 2.59550 D98 -2.59059 -0.00012 0.00000 -0.00455 -0.00458 -2.59517 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117910 0.001800 NO RMS Displacement 0.027475 0.001200 NO Predicted change in Energy=-1.624621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111387 0.703922 -0.658502 2 6 0 1.169619 1.364067 0.115098 3 6 0 1.170423 -1.363940 0.114956 4 6 0 2.111772 -0.703134 -0.658566 5 1 0 2.676707 1.244853 -1.414883 6 1 0 2.677454 -1.243683 -1.414952 7 6 0 -0.731465 0.694012 -1.002569 8 1 0 -0.455396 1.351664 -1.809503 9 6 0 -0.731391 -0.693733 -1.003030 10 1 0 -0.454779 -1.350945 -1.810127 11 1 0 1.062231 -2.442973 0.015236 12 1 0 1.060880 2.443066 0.015614 13 6 0 0.721188 -0.779277 1.437996 14 1 0 -0.262032 -1.182174 1.705153 15 1 0 1.410428 -1.142041 2.213129 16 6 0 0.721216 0.778975 1.438246 17 1 0 -0.261796 1.181789 1.706289 18 1 0 1.411090 1.141461 2.212942 19 8 0 -1.797908 1.148312 -0.231113 20 8 0 -1.797732 -1.148726 -0.231911 21 6 0 -2.415337 -0.000440 0.341980 22 1 0 -2.263526 -0.000831 1.429214 23 1 0 -3.488967 -0.000450 0.109265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386065 0.000000 3 C 2.399939 2.728007 0.000000 4 C 1.407056 2.399901 1.386052 0.000000 5 H 1.088258 2.150900 3.378624 2.164675 0.000000 6 H 2.164674 3.378606 2.150865 1.088260 2.488536 7 C 2.863615 2.304837 3.016821 3.186589 3.476934 8 H 2.886650 2.518912 3.704232 3.483848 3.158671 9 C 3.186460 3.016386 2.305637 2.863969 3.942445 10 H 3.483379 3.703572 2.519403 2.886682 4.086635 11 H 3.384907 3.809863 1.089018 2.140697 4.272216 12 H 2.140705 1.089018 3.809877 3.384887 2.468387 13 C 2.920246 2.558334 1.514622 2.516961 4.007503 14 H 3.844131 3.325844 2.147951 3.384020 4.925573 15 H 3.484995 3.277240 2.123482 2.988504 4.523627 16 C 2.516855 1.514635 2.558314 2.920088 3.490177 17 H 3.384168 2.148037 3.326309 3.844385 4.287248 18 H 2.987817 2.123396 3.276661 3.484114 3.843643 19 O 3.957617 2.995434 3.904121 4.346971 4.629559 20 O 4.346895 3.903807 2.996093 3.957879 5.210494 21 C 4.689171 3.842559 3.842960 4.689305 5.528674 22 H 4.898479 3.921266 3.921396 4.898498 5.834939 23 H 5.696452 4.854314 4.854796 5.696630 6.472198 6 7 8 9 10 6 H 0.000000 7 C 3.942772 0.000000 8 H 4.087327 1.076969 0.000000 9 C 3.477405 1.387745 2.215902 0.000000 10 H 3.158884 2.215977 2.702609 1.076963 0.000000 11 H 2.468335 3.754191 4.475727 2.704401 2.612622 12 H 4.272229 2.703402 2.611762 3.753581 4.474937 13 C 3.490267 3.199554 4.058512 2.841815 3.501430 14 H 4.287122 3.327492 4.337111 2.791617 3.524604 15 H 3.844302 4.277793 5.087380 3.889993 4.439508 16 C 4.007337 2.841669 3.501466 3.199806 4.058503 17 H 4.925876 2.792209 3.525214 3.328439 4.337876 18 H 4.522633 3.889764 4.439372 4.277924 5.087105 19 O 5.210756 1.392420 2.082068 2.264164 3.247086 20 O 4.629891 2.264183 3.246939 1.392381 2.082110 21 C 5.528922 2.263957 3.209117 2.263930 3.209239 22 H 5.835001 2.956956 3.948147 2.956917 3.948127 23 H 6.472527 3.053239 3.835679 3.053205 3.835909 11 12 13 14 15 11 H 0.000000 12 H 4.886038 0.000000 13 C 2.215500 3.538652 0.000000 14 H 2.489801 4.212719 1.095637 0.000000 15 H 2.577673 4.219508 1.098854 1.748363 0.000000 16 C 3.538671 2.215503 1.558252 2.210005 2.183062 17 H 4.213266 2.489713 2.209982 2.363964 2.907474 18 H 4.218979 2.577804 2.183058 2.908000 2.283502 19 O 4.597652 3.148004 3.584323 3.396941 4.638260 20 O 3.148896 4.597162 3.044674 2.472187 4.033677 21 C 4.262183 4.261609 3.412569 2.809174 4.409187 22 H 4.361657 4.361487 3.084571 2.340447 3.926171 23 H 5.166058 5.165331 4.483024 3.788989 5.452847 16 17 18 19 20 16 C 0.000000 17 H 1.095636 0.000000 18 H 1.098852 1.748391 0.000000 19 O 3.044529 2.472708 4.033747 0.000000 20 O 3.584767 3.398091 4.638836 2.297038 0.000000 21 C 3.412807 2.810114 4.409759 1.424529 1.424552 22 H 3.084941 2.341428 3.927068 2.072200 2.072188 23 H 4.483228 3.789830 5.453437 2.072484 2.072490 21 22 23 21 C 0.000000 22 H 1.097782 0.000000 23 H 1.098562 1.801103 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.103469 0.703674 -0.716476 2 6 0 1.183297 1.363962 0.082572 3 6 0 1.183820 -1.364044 0.082579 4 6 0 2.103709 -0.703381 -0.716463 5 1 0 2.647927 1.244502 -1.488083 6 1 0 2.648419 -1.244034 -1.488016 7 6 0 -0.747738 0.694037 -0.982594 8 1 0 -0.493795 1.351612 -1.796824 9 6 0 -0.747817 -0.693708 -0.982969 10 1 0 -0.493468 -1.350997 -1.797295 11 1 0 1.072830 -2.443072 -0.014074 12 1 0 1.071984 2.442967 -0.013966 13 6 0 0.771030 -0.779256 1.417385 14 1 0 -0.204550 -1.182035 1.711381 15 1 0 1.481193 -1.142044 2.173383 16 6 0 0.771223 0.778996 1.417536 17 1 0 -0.204043 1.181928 1.712362 18 1 0 1.482081 1.141458 2.173034 19 8 0 -1.792617 1.148493 -0.182262 20 8 0 -1.792696 -1.148545 -0.182921 21 6 0 -2.394243 -0.000161 0.407589 22 1 0 -2.212727 -0.000503 1.490260 23 1 0 -3.473841 -0.000075 0.204351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097688 1.0247858 0.9593696 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1156345518 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000057 -0.005302 0.000026 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546823 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0093 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 0.001324574 -0.000252374 -0.000004846 2 6 -0.000989388 0.000061867 -0.000510413 3 6 -0.000984516 -0.000053776 -0.000513400 4 6 0.001316245 0.000250509 0.000003599 5 1 0.000001970 -0.000008966 -0.000053227 6 1 0.000001257 0.000008904 -0.000053775 7 6 0.000532300 0.001378896 0.001105310 8 1 -0.000288165 -0.000356465 -0.000552874 9 6 0.000531092 -0.001380539 0.001107544 10 1 -0.000292702 0.000356587 -0.000550447 11 1 0.000292797 -0.000080942 0.000325791 12 1 0.000297497 0.000082170 0.000329093 13 6 0.000468750 0.000034412 0.000444890 14 1 0.000232989 -0.000224310 -0.000405779 15 1 -0.000003063 0.000012812 0.000040553 16 6 0.000469856 -0.000037393 0.000449978 17 1 0.000231605 0.000222472 -0.000411626 18 1 -0.000006036 -0.000013059 0.000042665 19 8 -0.001354485 -0.000042609 -0.000356933 20 8 -0.001347828 0.000041478 -0.000355249 21 6 -0.000131734 -0.000000986 -0.000640348 22 1 -0.000253591 0.000002205 0.000344271 23 1 -0.000049425 -0.000000893 0.000215222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380539 RMS 0.000542532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015214 RMS 0.000248873 Search for a saddle point. Step number 3 out of a maximum of 138 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 --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11772 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18889 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28249 0.29815 0.30385 Eigenvalues --- 0.30984 0.32069 0.33289 0.33977 0.35162 Eigenvalues --- 0.35183 0.36040 0.36144 0.38798 0.38922 Eigenvalues --- 0.40713 0.40984 0.43206 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.55824 0.55791 0.18002 -0.17995 -0.14544 D63 R13 D54 D56 D3 1 0.14543 -0.13253 0.11208 -0.11196 -0.10536 RFO step: Lambda0=3.085094890D-06 Lambda=-2.23658220D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858141 RMS(Int)= 0.00007728 Iteration 2 RMS(Cart)= 0.00006924 RMS(Int)= 0.00004391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61928 0.00102 0.00000 0.00042 0.00042 2.61970 R2 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66084 R3 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R4 4.35551 0.00064 0.00000 0.02457 0.02459 4.38010 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R6 2.86224 0.00009 0.00000 0.00070 0.00067 2.86291 R7 2.61926 0.00101 0.00000 0.00051 0.00051 2.61976 R8 4.35702 0.00064 0.00000 0.02224 0.02227 4.37929 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00078 0.00075 2.86297 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03518 0.00012 0.00000 0.00056 0.00056 2.03573 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63129 0.00053 0.00000 0.00093 0.00099 2.63228 R15 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R16 2.63122 0.00052 0.00000 0.00113 0.00120 2.63242 R17 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07020 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R19 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R20 4.42280 0.00052 0.00000 0.00042 0.00040 4.42320 R21 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R22 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R23 4.42466 0.00052 0.00000 -0.00134 -0.00135 4.42330 R24 2.69197 -0.00013 0.00000 0.00084 0.00080 2.69277 R25 2.69201 -0.00013 0.00000 0.00075 0.00072 2.69273 R26 2.07451 0.00027 0.00000 0.00176 0.00179 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 2.06745 -0.00011 0.00000 0.00034 0.00033 2.06778 A2 2.09918 0.00008 0.00000 0.00006 0.00006 2.09924 A3 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A4 1.72270 0.00058 0.00000 0.00416 0.00417 1.72687 A5 2.08145 -0.00005 0.00000 -0.00063 -0.00067 2.08079 A6 2.09987 -0.00011 0.00000 -0.00048 -0.00048 2.09939 A7 1.73289 0.00002 0.00000 0.00633 0.00632 1.73921 A8 1.63798 -0.00025 0.00000 -0.00389 -0.00391 1.63407 A9 2.01859 0.00000 0.00000 -0.00178 -0.00177 2.01683 A10 1.72239 0.00058 0.00000 0.00464 0.00466 1.72705 A11 2.08146 -0.00005 0.00000 -0.00068 -0.00072 2.08074 A12 2.10005 -0.00011 0.00000 -0.00076 -0.00076 2.09929 A13 1.73318 0.00001 0.00000 0.00619 0.00619 1.73936 A14 1.63755 -0.00025 0.00000 -0.00331 -0.00333 1.63422 A15 2.01861 0.00000 0.00000 -0.00186 -0.00185 2.01676 A16 2.06752 -0.00010 0.00000 0.00019 0.00018 2.06770 A17 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A18 2.09914 0.00007 0.00000 0.00013 0.00013 2.09928 A19 1.54517 0.00016 0.00000 -0.00035 -0.00040 1.54477 A20 1.86589 -0.00010 0.00000 -0.00169 -0.00170 1.86420 A21 1.84233 0.00054 0.00000 0.01944 0.01948 1.86181 A22 2.22735 -0.00024 0.00000 -0.00776 -0.00776 2.21958 A23 1.99568 0.00010 0.00000 -0.00069 -0.00074 1.99494 A24 1.90338 -0.00017 0.00000 -0.00071 -0.00082 1.90257 A25 1.86561 -0.00010 0.00000 -0.00120 -0.00120 1.86441 A26 1.54493 0.00016 0.00000 0.00032 0.00028 1.54521 A27 1.84230 0.00054 0.00000 0.01954 0.01958 1.86188 A28 2.22750 -0.00024 0.00000 -0.00811 -0.00811 2.21939 A29 1.90345 -0.00017 0.00000 -0.00090 -0.00102 1.90243 A30 1.99580 0.00010 0.00000 -0.00091 -0.00098 1.99482 A31 1.91475 0.00000 0.00000 -0.00487 -0.00490 1.90985 A32 1.87833 -0.00003 0.00000 0.00150 0.00152 1.87984 A33 1.96725 0.00007 0.00000 0.00051 0.00052 1.96776 A34 1.84365 0.00003 0.00000 0.00032 0.00033 1.84398 A35 1.94734 -0.00006 0.00000 0.00252 0.00252 1.94986 A36 1.90711 0.00000 0.00000 0.00003 0.00001 1.90712 A37 2.15684 0.00021 0.00000 -0.00205 -0.00208 2.15476 A38 1.96726 0.00007 0.00000 0.00048 0.00048 1.96774 A39 1.91485 0.00000 0.00000 -0.00494 -0.00497 1.90988 A40 1.87820 -0.00003 0.00000 0.00166 0.00168 1.87988 A41 1.94731 -0.00006 0.00000 0.00255 0.00256 1.94986 A42 1.90710 0.00000 0.00000 0.00003 0.00001 1.90712 A43 1.84369 0.00003 0.00000 0.00023 0.00024 1.84393 A44 2.15603 0.00021 0.00000 -0.00125 -0.00127 2.15475 A45 1.86685 -0.00004 0.00000 -0.00118 -0.00140 1.86545 A46 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86548 A47 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A48 1.91642 -0.00023 0.00000 0.00256 0.00267 1.91909 A49 1.91599 -0.00005 0.00000 -0.00025 -0.00022 1.91577 A50 1.91638 -0.00023 0.00000 0.00263 0.00274 1.91912 A51 1.91597 -0.00005 0.00000 -0.00019 -0.00015 1.91581 A52 1.92298 0.00018 0.00000 -0.00303 -0.00309 1.91989 A53 1.05857 -0.00018 0.00000 0.00274 0.00273 1.06130 A54 1.80823 0.00013 0.00000 0.01446 0.01442 1.82265 A55 1.80827 0.00013 0.00000 0.01440 0.01436 1.82262 D1 -1.14038 0.00022 0.00000 0.00141 0.00141 -1.13897 D2 -2.98758 -0.00015 0.00000 -0.00852 -0.00851 -2.99609 D3 0.59939 0.00025 0.00000 -0.00076 -0.00077 0.59863 D4 1.75892 0.00012 0.00000 0.00011 0.00012 1.75903 D5 -0.08828 -0.00025 0.00000 -0.00981 -0.00981 -0.09809 D6 -2.78450 0.00015 0.00000 -0.00206 -0.00206 -2.78656 D7 -0.00002 0.00000 0.00000 0.00020 0.00020 0.00018 D8 2.90058 -0.00009 0.00000 -0.00123 -0.00123 2.89935 D9 -2.90051 0.00009 0.00000 0.00139 0.00139 -2.89912 D10 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D11 -1.26484 0.00010 0.00000 0.00707 0.00707 -1.25776 D12 0.98800 -0.00011 0.00000 -0.00171 -0.00171 0.98630 D13 3.01312 -0.00010 0.00000 0.00593 0.00591 3.01903 D14 0.85990 0.00022 0.00000 0.00938 0.00940 0.86930 D15 3.11274 0.00001 0.00000 0.00060 0.00062 3.11336 D16 -1.14533 0.00002 0.00000 0.00823 0.00824 -1.13709 D17 2.89828 0.00017 0.00000 0.00771 0.00772 2.90600 D18 -1.13207 -0.00004 0.00000 -0.00107 -0.00106 -1.13313 D19 0.89304 -0.00003 0.00000 0.00656 0.00656 0.89960 D20 -0.56804 -0.00029 0.00000 0.00103 0.00103 -0.56701 D21 -2.74949 -0.00025 0.00000 0.00111 0.00112 -2.74837 D22 1.53591 -0.00027 0.00000 0.00248 0.00248 1.53839 D23 1.21947 0.00022 0.00000 0.00343 0.00344 1.22291 D24 -0.96198 0.00025 0.00000 0.00351 0.00353 -0.95845 D25 -2.95977 0.00023 0.00000 0.00488 0.00489 -2.95488 D26 3.00364 0.00011 0.00000 0.00825 0.00825 3.01190 D27 0.82219 0.00014 0.00000 0.00834 0.00834 0.83053 D28 -1.17560 0.00012 0.00000 0.00970 0.00970 -1.16589 D29 1.14008 -0.00022 0.00000 -0.00118 -0.00119 1.13890 D30 -1.75932 -0.00012 0.00000 0.00037 0.00036 -1.75896 D31 2.98744 0.00015 0.00000 0.00888 0.00887 2.99631 D32 0.08803 0.00025 0.00000 0.01042 0.01042 0.09845 D33 -0.59903 -0.00025 0.00000 0.00006 0.00007 -0.59896 D34 2.78475 -0.00015 0.00000 0.00161 0.00162 2.78636 D35 -0.98821 0.00011 0.00000 0.00186 0.00186 -0.98635 D36 1.26465 -0.00010 0.00000 -0.00693 -0.00694 1.25771 D37 -3.01325 0.00010 0.00000 -0.00583 -0.00581 -3.01906 D38 -3.11294 -0.00001 0.00000 -0.00050 -0.00052 -3.11346 D39 -0.86008 -0.00022 0.00000 -0.00929 -0.00932 -0.86940 D40 1.14520 -0.00002 0.00000 -0.00819 -0.00819 1.13701 D41 1.13190 0.00004 0.00000 0.00115 0.00114 1.13304 D42 -2.89843 -0.00017 0.00000 -0.00764 -0.00766 -2.90609 D43 -0.89314 0.00003 0.00000 -0.00654 -0.00653 -0.89967 D44 2.74840 0.00026 0.00000 0.00029 0.00029 2.74868 D45 -1.53704 0.00027 0.00000 -0.00102 -0.00102 -1.53806 D46 0.56699 0.00029 0.00000 0.00034 0.00034 0.56733 D47 0.96148 -0.00025 0.00000 -0.00298 -0.00300 0.95848 D48 2.95923 -0.00023 0.00000 -0.00430 -0.00431 2.95492 D49 -1.21993 -0.00022 0.00000 -0.00294 -0.00295 -1.22288 D50 -0.82280 -0.00014 0.00000 -0.00794 -0.00795 -0.83075 D51 1.17495 -0.00012 0.00000 -0.00925 -0.00925 1.16570 D52 -3.00421 -0.00011 0.00000 -0.00789 -0.00789 -3.01210 D53 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00002 D54 -1.77196 -0.00001 0.00000 0.00426 0.00427 -1.76769 D55 1.98403 0.00049 0.00000 0.02156 0.02157 2.00560 D56 1.77274 0.00001 0.00000 -0.00567 -0.00568 1.76705 D57 0.00063 0.00000 0.00000 -0.00129 -0.00129 -0.00066 D58 -2.52656 0.00050 0.00000 0.01601 0.01601 -2.51056 D59 -1.98389 -0.00049 0.00000 -0.02153 -0.02154 -2.00543 D60 2.52719 -0.00050 0.00000 -0.01715 -0.01715 2.51004 D61 0.00000 0.00000 0.00000 0.00015 0.00015 0.00015 D62 -1.92385 0.00006 0.00000 0.01643 0.01637 -1.90748 D63 2.69162 -0.00041 0.00000 0.00769 0.00765 2.69928 D64 0.07551 0.00013 0.00000 0.02400 0.02401 0.09952 D65 1.92354 -0.00006 0.00000 -0.01613 -0.01608 1.90746 D66 -0.07551 -0.00013 0.00000 -0.02424 -0.02424 -0.09975 D67 -2.69217 0.00041 0.00000 -0.00665 -0.00662 -2.69879 D68 -1.77492 -0.00015 0.00000 -0.00443 -0.00439 -1.77931 D69 2.48840 -0.00013 0.00000 -0.00399 -0.00397 2.48443 D70 0.41793 -0.00011 0.00000 -0.00556 -0.00554 0.41239 D71 0.00065 0.00000 0.00000 -0.00080 -0.00080 -0.00015 D72 2.16430 0.00000 0.00000 -0.00501 -0.00504 2.15926 D73 -2.08665 0.00000 0.00000 -0.00322 -0.00323 -2.08988 D74 -2.16289 0.00000 0.00000 0.00332 0.00335 -2.15953 D75 0.00077 0.00000 0.00000 -0.00089 -0.00089 -0.00012 D76 2.03300 0.00000 0.00000 0.00090 0.00092 2.03392 D77 2.08810 0.00000 0.00000 0.00144 0.00145 2.08955 D78 -2.03143 0.00000 0.00000 -0.00277 -0.00279 -2.03422 D79 0.00080 0.00000 0.00000 -0.00098 -0.00098 -0.00018 D80 -0.45284 0.00013 0.00000 0.00654 0.00651 -0.44633 D81 1.26003 0.00019 0.00000 0.01597 0.01598 1.27601 D82 1.77418 0.00016 0.00000 0.00537 0.00534 1.77952 D83 -0.41874 0.00011 0.00000 0.00658 0.00656 -0.41218 D84 -2.48922 0.00013 0.00000 0.00505 0.00503 -2.48419 D85 0.45316 -0.00014 0.00000 -0.00695 -0.00693 0.44623 D86 -1.25965 -0.00019 0.00000 -0.01648 -0.01649 -1.27614 D87 -0.12083 -0.00025 0.00000 -0.03855 -0.03858 -0.15940 D88 1.96284 -0.00043 0.00000 -0.03493 -0.03489 1.92795 D89 -2.20375 -0.00038 0.00000 -0.03721 -0.03715 -2.24090 D90 0.12082 0.00025 0.00000 0.03865 0.03867 0.15949 D91 -1.96287 0.00043 0.00000 0.03507 0.03503 -1.92785 D92 2.20376 0.00038 0.00000 0.03726 0.03721 2.24097 D93 -1.57531 -0.00002 0.00000 -0.00427 -0.00426 -1.57957 D94 -0.48279 -0.00017 0.00000 0.00282 0.00296 -0.47983 D95 0.48317 0.00017 0.00000 -0.00319 -0.00333 0.47984 D96 1.57569 0.00002 0.00000 0.00390 0.00390 1.57959 D97 2.59550 0.00007 0.00000 -0.00367 -0.00373 2.59176 D98 -2.59517 -0.00007 0.00000 0.00342 0.00349 -2.59168 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043546 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-1.121621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118949 0.704411 -0.655981 2 6 0 1.176552 1.365099 0.116783 3 6 0 1.176721 -1.364768 0.116206 4 6 0 2.119143 -0.703642 -0.656217 5 1 0 2.684406 1.244770 -1.412750 6 1 0 2.684779 -1.243604 -1.413131 7 6 0 -0.740094 0.694424 -1.000848 8 1 0 -0.460796 1.345498 -1.812384 9 6 0 -0.739751 -0.694406 -1.001020 10 1 0 -0.460620 -1.344981 -1.813036 11 1 0 1.074962 -2.444943 0.021631 12 1 0 1.074370 2.445250 0.022416 13 6 0 0.726476 -0.779326 1.439011 14 1 0 -0.256858 -1.184898 1.701111 15 1 0 1.413529 -1.142038 2.216195 16 6 0 0.726268 0.779099 1.439293 17 1 0 -0.257213 1.184317 1.701422 18 1 0 1.413089 1.141710 2.216736 19 8 0 -1.820951 1.147771 -0.248173 20 8 0 -1.820600 -1.148313 -0.248543 21 6 0 -2.426973 -0.000471 0.338997 22 1 0 -2.256757 -0.000605 1.424459 23 1 0 -3.504563 -0.000580 0.127785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386285 0.000000 3 C 2.401159 2.729867 0.000000 4 C 1.408053 2.401187 1.386320 0.000000 5 H 1.088315 2.151180 3.379424 2.165219 0.000000 6 H 2.165225 3.379455 2.151229 1.088311 2.488374 7 C 2.879785 2.317851 3.026922 3.201343 3.492813 8 H 2.898853 2.530411 3.707622 3.491674 3.172089 9 C 3.201235 3.027088 2.317421 2.879627 3.956611 10 H 3.491843 3.707974 2.530465 2.899091 4.093681 11 H 3.386369 3.812584 1.089072 2.140542 4.273376 12 H 2.140535 1.089070 3.812546 3.386387 2.468415 13 C 2.920522 2.559182 1.515017 2.516988 4.007867 14 H 3.843154 3.326747 2.144628 3.381417 4.924475 15 H 3.486601 3.278631 2.125004 2.990122 4.525619 16 C 2.517005 1.514987 2.559225 2.920580 3.490746 17 H 3.381392 2.144632 3.326697 3.843166 4.284256 18 H 2.990313 2.125007 3.278800 3.486789 3.847082 19 O 3.985686 3.027450 3.928316 4.372480 4.654449 20 O 4.372487 3.928566 3.027182 3.985663 5.232333 21 C 4.706618 3.859995 3.859735 4.706600 5.544857 22 H 4.896130 3.919538 3.919342 4.896119 5.832307 23 H 5.721468 4.876273 4.876020 5.721454 6.498268 6 7 8 9 10 6 H 0.000000 7 C 3.956726 0.000000 8 H 4.093591 1.077263 0.000000 9 C 3.492686 1.388831 2.212993 0.000000 10 H 3.172339 2.212901 2.690479 1.077280 0.000000 11 H 2.468454 3.767694 4.482143 2.720914 2.633236 12 H 4.273389 2.721165 2.632999 3.767745 4.482292 13 C 3.490733 3.205569 4.061534 2.847943 3.507844 14 H 4.284294 3.326552 4.334644 2.788418 3.523687 15 H 3.846869 4.284862 5.092187 3.897109 4.448407 16 C 4.007919 2.848100 3.507610 3.205551 4.061781 17 H 4.924486 2.788446 3.523387 3.326505 4.334760 18 H 4.525798 3.897320 4.448234 4.284856 5.092493 19 O 5.232342 1.392945 2.082276 2.264816 3.242393 20 O 4.654437 2.264760 3.242493 1.393015 2.082274 21 C 5.544848 2.263543 3.210284 2.263606 3.210218 22 H 5.832301 2.943713 3.938860 2.943742 3.938887 23 H 6.498268 3.065801 3.852363 3.065907 3.852245 11 12 13 14 15 11 H 0.000000 12 H 4.890193 0.000000 13 C 2.214654 3.539161 0.000000 14 H 2.486385 4.215230 1.095505 0.000000 15 H 2.574549 4.218569 1.098916 1.748525 0.000000 16 C 3.539181 2.214673 1.558425 2.211870 2.183270 17 H 4.215201 2.486388 2.211877 2.369216 2.910034 18 H 4.218637 2.574682 2.183271 2.909931 2.283747 19 O 4.622414 3.184267 3.612434 3.418690 4.666711 20 O 3.184105 4.622551 3.077594 2.499556 4.066271 21 C 4.282490 4.282661 3.429415 2.822698 4.424534 22 H 4.363837 4.363983 3.083228 2.340659 3.924374 23 H 5.192132 5.192285 4.497494 3.798099 5.463700 16 17 18 19 20 16 C 0.000000 17 H 1.095513 0.000000 18 H 1.098921 1.748506 0.000000 19 O 3.077627 2.499507 4.066304 0.000000 20 O 3.612512 3.418729 4.666750 2.296085 0.000000 21 C 3.429477 2.822727 4.424541 1.424954 1.424933 22 H 3.083277 2.340711 3.924329 2.075185 2.075187 23 H 4.497542 3.798105 5.463684 2.072343 2.072353 21 22 23 21 C 0.000000 22 H 1.098727 0.000000 23 H 1.098094 1.799551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.110604 0.703836 -0.723747 2 6 0 1.194200 1.364943 0.079326 3 6 0 1.193881 -1.364924 0.079631 4 6 0 2.110548 -0.704217 -0.723532 5 1 0 2.651001 1.243850 -1.498850 6 1 0 2.650933 -1.244524 -1.498434 7 6 0 -0.758223 0.694261 -0.974555 8 1 0 -0.505608 1.345025 -1.795035 9 6 0 -0.758124 -0.694569 -0.974287 10 1 0 -0.505917 -1.345454 -1.794818 11 1 0 1.088885 -2.445111 -0.011201 12 1 0 1.089161 2.445082 -0.011985 13 6 0 0.787410 -0.778978 1.416316 14 1 0 -0.186858 -1.184287 1.710692 15 1 0 1.499547 -1.141567 2.170641 16 6 0 0.787480 0.779447 1.416098 17 1 0 -0.186795 1.184929 1.710245 18 1 0 1.499518 1.142181 2.170454 19 8 0 -1.813707 1.148046 -0.186946 20 8 0 -1.813764 -1.148038 -0.186581 21 6 0 -2.400322 0.000102 0.420178 22 1 0 -2.194559 0.000283 1.499466 23 1 0 -3.484265 0.000123 0.244460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093565 1.0139433 0.9497334 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6370930012 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000140 -0.002112 0.000032 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665585 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 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 -0.000030752 0.000063017 0.000005934 2 6 0.000341586 -0.000042212 -0.000030740 3 6 0.000363741 0.000050380 -0.000021684 4 6 -0.000049865 -0.000064621 0.000008288 5 1 0.000016526 0.000006986 0.000025362 6 1 0.000014848 -0.000007452 0.000023602 7 6 -0.000264530 -0.000241234 0.000055995 8 1 0.000045790 0.000005744 0.000041046 9 6 -0.000300685 0.000243598 0.000048414 10 1 0.000057054 -0.000007091 0.000050929 11 1 -0.000038788 0.000006798 0.000008108 12 1 -0.000030137 -0.000005284 0.000014379 13 6 -0.000000602 0.000012752 0.000010844 14 1 -0.000011419 0.000089133 0.000079458 15 1 0.000023300 0.000002570 -0.000047900 16 6 -0.000000002 -0.000015669 0.000021031 17 1 -0.000008648 -0.000089628 0.000074038 18 1 0.000024036 -0.000003597 -0.000048753 19 8 -0.000166871 -0.000158380 0.000211394 20 8 -0.000159826 0.000155927 0.000211155 21 6 -0.000090852 -0.000000753 -0.000599915 22 1 0.000195471 0.000000631 -0.000112162 23 1 0.000070626 -0.000001615 -0.000028823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599915 RMS 0.000132734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322498 RMS 0.000061844 Search for a saddle point. Step number 4 out of a maximum of 138 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 --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16219 Eigenvalues --- 0.16905 0.18876 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29811 0.30385 Eigenvalues --- 0.30983 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36040 0.36144 0.38798 0.38921 Eigenvalues --- 0.40711 0.40976 0.43206 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56386 0.56278 -0.17315 0.17292 0.14714 D67 R13 D56 D54 D3 1 -0.14692 -0.13289 -0.11400 0.11376 -0.10529 RFO step: Lambda0=2.375416363D-06 Lambda=-7.96118010D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186561 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61970 -0.00006 0.00000 0.00053 0.00053 2.62023 R2 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R4 4.38010 0.00024 0.00000 -0.00407 -0.00407 4.37603 R5 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R6 2.86291 -0.00003 0.00000 0.00035 0.00035 2.86326 R7 2.61976 -0.00007 0.00000 0.00031 0.00031 2.62008 R8 4.37929 0.00023 0.00000 -0.00069 -0.00068 4.37861 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R10 2.86297 -0.00004 0.00000 0.00019 0.00019 2.86315 R11 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R12 2.03573 -0.00002 0.00000 0.00007 0.00007 2.03580 R13 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R14 2.63228 -0.00001 0.00000 0.00003 0.00003 2.63231 R15 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R16 2.63242 -0.00001 0.00000 -0.00037 -0.00036 2.63205 R17 2.07020 0.00002 0.00000 0.00005 0.00005 2.07025 R18 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R20 4.42320 0.00003 0.00000 0.01175 0.01175 4.43495 R21 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R22 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R23 4.42330 0.00003 0.00000 0.01146 0.01146 4.43476 R24 2.69277 -0.00032 0.00000 -0.00118 -0.00118 2.69159 R25 2.69273 -0.00032 0.00000 -0.00106 -0.00106 2.69167 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.06778 -0.00002 0.00000 -0.00035 -0.00035 2.06743 A2 2.09924 0.00001 0.00000 0.00014 0.00014 2.09938 A3 2.09015 0.00002 0.00000 0.00031 0.00031 2.09047 A4 1.72687 0.00007 0.00000 0.00080 0.00080 1.72767 A5 2.08079 -0.00001 0.00000 -0.00012 -0.00012 2.08067 A6 2.09939 0.00002 0.00000 -0.00050 -0.00050 2.09889 A7 1.73921 -0.00002 0.00000 0.00054 0.00053 1.73974 A8 1.63407 -0.00007 0.00000 0.00119 0.00119 1.63526 A9 2.01683 -0.00001 0.00000 -0.00050 -0.00050 2.01633 A10 1.72705 0.00007 0.00000 0.00011 0.00011 1.72716 A11 2.08074 -0.00001 0.00000 0.00002 0.00002 2.08076 A12 2.09929 0.00002 0.00000 -0.00015 -0.00015 2.09914 A13 1.73936 -0.00002 0.00000 0.00039 0.00039 1.73976 A14 1.63422 -0.00006 0.00000 0.00049 0.00049 1.63471 A15 2.01676 -0.00001 0.00000 -0.00031 -0.00031 2.01644 A16 2.06770 -0.00002 0.00000 -0.00009 -0.00009 2.06761 A17 2.09017 0.00002 0.00000 0.00027 0.00027 2.09044 A18 2.09928 0.00000 0.00000 0.00003 0.00003 2.09931 A19 1.54477 -0.00007 0.00000 0.00030 0.00031 1.54508 A20 1.86420 -0.00001 0.00000 0.00034 0.00034 1.86454 A21 1.86181 0.00011 0.00000 0.00309 0.00309 1.86489 A22 2.21958 0.00003 0.00000 -0.00132 -0.00132 2.21826 A23 1.99494 -0.00001 0.00000 -0.00034 -0.00034 1.99460 A24 1.90257 -0.00002 0.00000 -0.00046 -0.00046 1.90210 A25 1.86441 -0.00002 0.00000 -0.00044 -0.00044 1.86397 A26 1.54521 -0.00008 0.00000 -0.00094 -0.00094 1.54427 A27 1.86188 0.00011 0.00000 0.00289 0.00289 1.86477 A28 2.21939 0.00003 0.00000 -0.00071 -0.00071 2.21868 A29 1.90243 -0.00001 0.00000 -0.00006 -0.00006 1.90237 A30 1.99482 -0.00001 0.00000 0.00004 0.00004 1.99486 A31 1.90985 0.00000 0.00000 0.00063 0.00063 1.91048 A32 1.87984 -0.00001 0.00000 -0.00015 -0.00015 1.87970 A33 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96757 A34 1.84398 0.00003 0.00000 0.00032 0.00032 1.84429 A35 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94905 A36 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90737 A37 2.15476 0.00002 0.00000 0.00107 0.00106 2.15582 A38 1.96774 0.00000 0.00000 -0.00014 -0.00014 1.96760 A39 1.90988 0.00000 0.00000 0.00059 0.00059 1.91047 A40 1.87988 -0.00001 0.00000 -0.00026 -0.00026 1.87962 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A42 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90739 A43 1.84393 0.00003 0.00000 0.00042 0.00042 1.84435 A44 2.15475 0.00002 0.00000 0.00103 0.00102 2.15578 A45 1.86545 -0.00006 0.00000 0.00003 0.00003 1.86547 A46 1.86548 -0.00006 0.00000 -0.00005 -0.00005 1.86543 A47 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91909 -0.00013 0.00000 -0.00106 -0.00106 1.91803 A49 1.91577 -0.00001 0.00000 0.00043 0.00043 1.91620 A50 1.91912 -0.00013 0.00000 -0.00117 -0.00117 1.91795 A51 1.91581 -0.00001 0.00000 0.00032 0.00033 1.91614 A52 1.91989 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06130 -0.00005 0.00000 -0.00401 -0.00400 1.05730 A54 1.82265 0.00011 0.00000 0.00103 0.00103 1.82367 A55 1.82262 0.00011 0.00000 0.00116 0.00116 1.82378 D1 -1.13897 0.00002 0.00000 0.00011 0.00011 -1.13885 D2 -2.99609 0.00000 0.00000 -0.00099 -0.00099 -2.99708 D3 0.59863 -0.00001 0.00000 0.00189 0.00189 0.60052 D4 1.75903 0.00003 0.00000 0.00064 0.00064 1.75967 D5 -0.09809 0.00001 0.00000 -0.00046 -0.00046 -0.09855 D6 -2.78656 0.00000 0.00000 0.00242 0.00242 -2.78414 D7 0.00018 0.00000 0.00000 -0.00052 -0.00052 -0.00033 D8 2.89935 0.00001 0.00000 0.00046 0.00046 2.89981 D9 -2.89912 -0.00001 0.00000 -0.00102 -0.00102 -2.90014 D10 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -1.25776 0.00000 0.00000 0.00137 0.00137 -1.25640 D12 0.98630 0.00000 0.00000 0.00014 0.00014 0.98644 D13 3.01903 0.00002 0.00000 0.00128 0.00128 3.02031 D14 0.86930 0.00001 0.00000 0.00164 0.00164 0.87094 D15 3.11336 0.00001 0.00000 0.00041 0.00041 3.11378 D16 -1.13709 0.00003 0.00000 0.00155 0.00155 -1.13554 D17 2.90600 -0.00002 0.00000 0.00147 0.00147 2.90747 D18 -1.13313 -0.00002 0.00000 0.00025 0.00025 -1.13287 D19 0.89960 0.00000 0.00000 0.00139 0.00139 0.90100 D20 -0.56701 0.00000 0.00000 -0.00196 -0.00196 -0.56896 D21 -2.74837 0.00001 0.00000 -0.00122 -0.00122 -2.74959 D22 1.53839 -0.00002 0.00000 -0.00187 -0.00187 1.53651 D23 1.22291 0.00005 0.00000 -0.00039 -0.00039 1.22253 D24 -0.95845 0.00006 0.00000 0.00035 0.00035 -0.95810 D25 -2.95488 0.00003 0.00000 -0.00031 -0.00030 -2.95518 D26 3.01190 -0.00001 0.00000 0.00073 0.00073 3.01263 D27 0.83053 0.00001 0.00000 0.00146 0.00147 0.83200 D28 -1.16589 -0.00002 0.00000 0.00081 0.00081 -1.16508 D29 1.13890 -0.00002 0.00000 -0.00019 -0.00019 1.13871 D30 -1.75896 -0.00003 0.00000 -0.00121 -0.00121 -1.76017 D31 2.99631 0.00000 0.00000 0.00035 0.00035 2.99667 D32 0.09845 -0.00001 0.00000 -0.00066 -0.00066 0.09779 D33 -0.59896 0.00001 0.00000 -0.00080 -0.00080 -0.59977 D34 2.78636 0.00000 0.00000 -0.00182 -0.00182 2.78454 D35 -0.98635 0.00000 0.00000 0.00004 0.00004 -0.98631 D36 1.25771 0.00000 0.00000 -0.00115 -0.00115 1.25656 D37 -3.01906 -0.00002 0.00000 -0.00109 -0.00109 -3.02015 D38 -3.11346 0.00000 0.00000 -0.00013 -0.00013 -3.11360 D39 -0.86940 -0.00001 0.00000 -0.00132 -0.00132 -0.87073 D40 1.13701 -0.00003 0.00000 -0.00126 -0.00126 1.13575 D41 1.13304 0.00003 0.00000 0.00002 0.00002 1.13306 D42 -2.90609 0.00002 0.00000 -0.00117 -0.00117 -2.90726 D43 -0.89967 0.00000 0.00000 -0.00111 -0.00111 -0.90078 D44 2.74868 -0.00001 0.00000 -0.00009 -0.00010 2.74859 D45 -1.53806 0.00002 0.00000 0.00052 0.00052 -1.53754 D46 0.56733 0.00000 0.00000 0.00062 0.00062 0.56795 D47 0.95848 -0.00006 0.00000 -0.00049 -0.00050 0.95798 D48 2.95492 -0.00003 0.00000 0.00012 0.00012 2.95504 D49 -1.22288 -0.00005 0.00000 0.00022 0.00022 -1.22265 D50 -0.83075 0.00000 0.00000 -0.00113 -0.00113 -0.83188 D51 1.16570 0.00003 0.00000 -0.00051 -0.00051 1.16518 D52 -3.01210 0.00001 0.00000 -0.00041 -0.00041 -3.01252 D53 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D54 -1.76769 0.00010 0.00000 0.00189 0.00189 -1.76580 D55 2.00560 0.00011 0.00000 0.00306 0.00306 2.00866 D56 1.76705 -0.00010 0.00000 0.00003 0.00003 1.76708 D57 -0.00066 0.00001 0.00000 0.00197 0.00197 0.00131 D58 -2.51056 0.00001 0.00000 0.00315 0.00315 -2.50741 D59 -2.00543 -0.00011 0.00000 -0.00362 -0.00361 -2.00904 D60 2.51004 -0.00001 0.00000 -0.00167 -0.00167 2.50838 D61 0.00015 0.00000 0.00000 -0.00050 -0.00050 -0.00035 D62 -1.90748 -0.00008 0.00000 -0.00185 -0.00185 -1.90932 D63 2.69928 -0.00005 0.00000 -0.00358 -0.00358 2.69570 D64 0.09952 -0.00005 0.00000 -0.00007 -0.00007 0.09945 D65 1.90746 0.00008 0.00000 0.00182 0.00182 1.90929 D66 -0.09975 0.00005 0.00000 0.00086 0.00086 -0.09889 D67 -2.69879 0.00004 0.00000 0.00216 0.00216 -2.69663 D68 -1.77931 0.00005 0.00000 0.00485 0.00485 -1.77446 D69 2.48443 0.00004 0.00000 0.00455 0.00455 2.48898 D70 0.41239 0.00004 0.00000 0.00448 0.00448 0.41687 D71 -0.00015 0.00000 0.00000 0.00069 0.00069 0.00054 D72 2.15926 -0.00001 0.00000 0.00072 0.00072 2.15998 D73 -2.08988 0.00001 0.00000 0.00092 0.00092 -2.08896 D74 -2.15953 0.00001 0.00000 0.00062 0.00062 -2.15891 D75 -0.00012 0.00000 0.00000 0.00066 0.00066 0.00054 D76 2.03392 0.00002 0.00000 0.00086 0.00085 2.03477 D77 2.08955 -0.00001 0.00000 0.00055 0.00055 2.09011 D78 -2.03422 -0.00002 0.00000 0.00059 0.00059 -2.03363 D79 -0.00018 0.00000 0.00000 0.00079 0.00079 0.00061 D80 -0.44633 -0.00004 0.00000 -0.00484 -0.00484 -0.45117 D81 1.27601 0.00002 0.00000 -0.00474 -0.00474 1.27127 D82 1.77952 -0.00005 0.00000 -0.00590 -0.00590 1.77361 D83 -0.41218 -0.00004 0.00000 -0.00556 -0.00556 -0.41774 D84 -2.48419 -0.00004 0.00000 -0.00571 -0.00571 -2.48990 D85 0.44623 0.00004 0.00000 0.00533 0.00533 0.45156 D86 -1.27614 -0.00002 0.00000 0.00545 0.00545 -1.27069 D87 -0.15940 0.00006 0.00000 0.00051 0.00051 -0.15889 D88 1.92795 -0.00007 0.00000 -0.00110 -0.00110 1.92686 D89 -2.24090 -0.00002 0.00000 -0.00052 -0.00052 -2.24142 D90 0.15949 -0.00006 0.00000 -0.00081 -0.00081 0.15868 D91 -1.92785 0.00007 0.00000 0.00072 0.00072 -1.92712 D92 2.24097 0.00002 0.00000 0.00028 0.00028 2.24125 D93 -1.57957 -0.00002 0.00000 0.00218 0.00218 -1.57740 D94 -0.47983 -0.00003 0.00000 -0.00166 -0.00166 -0.48149 D95 0.47984 0.00003 0.00000 0.00166 0.00166 0.48150 D96 1.57959 0.00001 0.00000 -0.00218 -0.00218 1.57741 D97 2.59176 0.00001 0.00000 0.00182 0.00182 2.59358 D98 -2.59168 -0.00001 0.00000 -0.00202 -0.00202 -2.59370 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009771 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-2.792800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118615 0.704317 -0.656786 2 6 0 1.175908 1.364639 0.116420 3 6 0 1.177050 -1.364641 0.116338 4 6 0 2.118994 -0.703473 -0.656928 5 1 0 2.684125 1.244988 -1.413268 6 1 0 2.684809 -1.243665 -1.413535 7 6 0 -0.739949 0.694763 -0.998572 8 1 0 -0.460871 1.344774 -1.811084 9 6 0 -0.740130 -0.694428 -0.999007 10 1 0 -0.460249 -1.344338 -1.811281 11 1 0 1.075504 -2.444879 0.022227 12 1 0 1.074006 2.444894 0.022832 13 6 0 0.728586 -0.779375 1.439939 14 1 0 -0.254690 -1.184144 1.703601 15 1 0 1.416768 -1.142282 2.215989 16 6 0 0.728335 0.778820 1.440143 17 1 0 -0.254924 1.183182 1.704436 18 1 0 1.416858 1.141762 2.215857 19 8 0 -1.822858 1.147772 -0.248619 20 8 0 -1.822690 -1.147927 -0.249103 21 6 0 -2.430285 -0.000218 0.336069 22 1 0 -2.261500 -0.000479 1.421678 23 1 0 -3.507342 -0.000286 0.122615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386568 0.000000 3 C 2.401011 2.729280 0.000000 4 C 1.407790 2.400951 1.386486 0.000000 5 H 1.088298 2.151506 3.379517 2.165162 0.000000 6 H 2.165151 3.379467 2.151392 1.088305 2.488654 7 C 2.878941 2.315697 3.026393 3.200834 3.492707 8 H 2.897643 2.528777 3.706571 3.490429 3.171626 9 C 3.200942 3.025746 2.317059 2.879529 3.957078 10 H 3.490041 3.705618 2.529205 2.897539 4.092690 11 H 3.386233 3.812005 1.089074 2.140705 4.273574 12 H 2.140724 1.089079 3.812075 3.386191 2.468733 13 C 2.920579 2.559022 1.515116 2.517111 4.007864 14 H 3.843214 3.325966 2.145195 3.381940 4.924652 15 H 3.486453 3.278849 2.124956 2.989870 4.525125 16 C 2.517051 1.515173 2.558951 2.920417 3.490614 17 H 3.382066 2.145228 3.326260 3.843305 4.285080 18 H 2.989297 2.124939 3.278345 3.485797 3.845409 19 O 3.987288 3.028678 3.929996 4.374017 4.656045 20 O 4.373888 3.929146 3.029678 3.987572 5.233804 21 C 4.708994 3.862087 3.863004 4.709199 5.546883 22 H 4.899200 3.922120 3.922815 4.899340 5.835008 23 H 5.723227 4.878104 4.879041 5.723444 6.499531 6 7 8 9 10 6 H 0.000000 7 C 3.957104 0.000000 8 H 4.093088 1.077300 0.000000 9 C 3.493380 1.389191 2.212645 0.000000 10 H 3.171708 2.212840 2.689112 1.077268 0.000000 11 H 2.468642 3.767659 4.481400 2.720942 2.632770 12 H 4.273559 2.719680 2.632368 3.767039 4.480646 13 C 3.490657 3.205622 4.061522 2.848298 3.507555 14 H 4.284943 3.326786 4.334852 2.789187 3.524530 15 H 3.845991 4.284806 5.091982 3.897304 4.447799 16 C 4.007708 2.847851 3.507847 3.205667 4.061070 17 H 4.924771 2.789275 3.525253 3.327078 4.334834 18 H 4.524428 3.896688 4.447846 4.284804 5.091372 19 O 5.234030 1.392961 2.082094 2.264748 3.241795 20 O 4.656459 2.264848 3.241588 1.392822 2.082119 21 C 5.547204 2.263073 3.209028 2.262958 3.209177 22 H 5.835231 2.942123 3.937349 2.942082 3.937320 23 H 6.499884 3.065716 3.850891 3.065507 3.851130 11 12 13 14 15 11 H 0.000000 12 H 4.889773 0.000000 13 C 2.214534 3.538844 0.000000 14 H 2.487144 4.214301 1.095531 0.000000 15 H 2.574065 4.218442 1.098885 1.748732 0.000000 16 C 3.538820 2.214511 1.558195 2.211103 2.183233 17 H 4.214581 2.487120 2.211081 2.367326 2.909299 18 H 4.218119 2.573918 2.183240 2.909694 2.284044 19 O 4.623960 3.185598 3.615936 3.421717 4.670526 20 O 3.186727 4.623111 3.081834 2.504593 4.070724 21 C 4.285489 4.284477 3.435707 2.829317 4.431503 22 H 4.366823 4.366030 3.089924 2.346877 3.932467 23 H 5.195054 5.193998 4.503933 3.805362 5.471127 16 17 18 19 20 16 C 0.000000 17 H 1.095517 0.000000 18 H 1.098874 1.748749 0.000000 19 O 3.081660 2.504814 4.070558 0.000000 20 O 3.615748 3.421735 4.670479 2.295699 0.000000 21 C 3.435514 2.829321 4.431504 1.424327 1.424372 22 H 3.089783 2.346775 3.932653 2.073832 2.073813 23 H 4.503759 3.805388 5.471169 2.072037 2.072030 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098005 1.799913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109998 0.704579 -0.725443 2 6 0 1.193697 1.364617 0.079114 3 6 0 1.194866 -1.364663 0.078063 4 6 0 2.110387 -0.703211 -0.726078 5 1 0 2.649860 1.245521 -1.500249 6 1 0 2.650563 -1.243132 -1.501387 7 6 0 -0.758406 0.695077 -0.971344 8 1 0 -0.506692 1.345371 -1.792522 9 6 0 -0.758586 -0.694114 -0.972247 10 1 0 -0.506047 -1.343741 -1.793656 11 1 0 1.090238 -2.444871 -0.012964 12 1 0 1.088706 2.444901 -0.010642 13 6 0 0.790957 -0.779857 1.416135 14 1 0 -0.182937 -1.184739 1.712428 15 1 0 1.504737 -1.143013 2.168587 16 6 0 0.790695 0.778337 1.416879 17 1 0 -0.183170 1.182587 1.714078 18 1 0 1.504797 1.141031 2.169231 19 8 0 -1.815607 1.147806 -0.185404 20 8 0 -1.815429 -1.147893 -0.186677 21 6 0 -2.403107 -0.000396 0.418899 22 1 0 -2.198074 -0.001023 1.498249 23 1 0 -3.486706 -0.000416 0.241621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100599 1.0129574 0.9488550 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5602592704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000344 -0.000079 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668664 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0093 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 -0.000049521 0.000055526 0.000009726 2 6 0.000124993 -0.000015233 0.000027959 3 6 0.000083276 0.000005283 0.000018508 4 6 -0.000016974 -0.000050135 -0.000000331 5 1 0.000004467 0.000005019 0.000007516 6 1 0.000005480 -0.000003849 0.000008806 7 6 -0.000083739 -0.000133469 -0.000045553 8 1 0.000029612 0.000017401 0.000037611 9 6 -0.000024964 0.000128817 -0.000023664 10 1 0.000016823 -0.000018060 0.000025822 11 1 -0.000022887 0.000004799 -0.000011118 12 1 -0.000033699 -0.000006814 -0.000017037 13 6 -0.000005332 -0.000000630 -0.000029093 14 1 0.000005939 0.000010949 0.000044521 15 1 0.000011228 0.000000003 -0.000006773 16 6 -0.000007322 0.000003814 -0.000042034 17 1 0.000001022 -0.000010090 0.000049072 18 1 0.000012891 0.000000709 -0.000006050 19 8 0.000018168 0.000070847 -0.000017190 20 8 0.000006287 -0.000068775 -0.000022197 21 6 -0.000095729 0.000001969 -0.000004050 22 1 0.000016707 -0.000000321 0.000010415 23 1 0.000003273 0.000002240 -0.000014865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133469 RMS 0.000040242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050381 RMS 0.000013069 Search for a saddle point. Step number 5 out of a maximum of 138 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 --- -0.04020 0.00060 0.00105 0.00209 0.00371 Eigenvalues --- 0.00465 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06162 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16193 Eigenvalues --- 0.16905 0.18893 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28222 0.29804 0.30385 Eigenvalues --- 0.30982 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35183 0.36040 0.36144 0.38798 0.38921 Eigenvalues --- 0.40711 0.40983 0.43201 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.57170 0.56137 0.17163 -0.16708 -0.14828 D63 R13 D54 D56 D33 1 0.14396 -0.13197 0.12074 -0.11467 0.10638 RFO step: Lambda0=2.262787433D-07 Lambda=-1.27269517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158088 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62023 -0.00005 0.00000 -0.00020 -0.00020 2.62003 R2 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R3 2.05658 0.00000 0.00000 0.00003 0.00003 2.05661 R4 4.37603 0.00005 0.00000 0.00427 0.00427 4.38031 R5 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05803 R6 2.86326 -0.00001 0.00000 -0.00031 -0.00032 2.86295 R7 2.62008 -0.00003 0.00000 0.00052 0.00052 2.62060 R8 4.37861 0.00004 0.00000 -0.00728 -0.00729 4.37132 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86315 -0.00001 0.00000 0.00020 0.00020 2.86336 R11 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R12 2.03580 -0.00001 0.00000 -0.00017 -0.00017 2.03564 R13 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R14 2.63231 0.00001 0.00000 -0.00058 -0.00058 2.63173 R15 2.03574 0.00000 0.00000 0.00012 0.00012 2.03586 R16 2.63205 0.00002 0.00000 0.00067 0.00067 2.63272 R17 2.07025 0.00002 0.00000 -0.00004 -0.00004 2.07021 R18 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43495 0.00002 0.00000 0.01090 0.01090 4.44586 R21 2.07023 0.00002 0.00000 0.00009 0.00009 2.07032 R22 2.07657 0.00000 0.00000 0.00008 0.00008 2.07665 R23 4.43476 0.00001 0.00000 0.01068 0.01068 4.44544 R24 2.69159 0.00003 0.00000 0.00053 0.00053 2.69212 R25 2.69167 0.00004 0.00000 0.00014 0.00013 2.69181 R26 2.07615 0.00005 0.00000 -0.00002 -0.00002 2.07613 R27 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 A1 2.06743 0.00000 0.00000 0.00032 0.00032 2.06775 A2 2.09938 0.00000 0.00000 -0.00015 -0.00015 2.09924 A3 2.09047 0.00000 0.00000 0.00001 0.00001 2.09048 A4 1.72767 0.00000 0.00000 -0.00124 -0.00124 1.72643 A5 2.08067 0.00000 0.00000 0.00036 0.00036 2.08103 A6 2.09889 0.00001 0.00000 0.00027 0.00026 2.09916 A7 1.73974 -0.00001 0.00000 -0.00052 -0.00052 1.73923 A8 1.63526 0.00000 0.00000 -0.00034 -0.00034 1.63492 A9 2.01633 0.00000 0.00000 0.00030 0.00030 2.01663 A10 1.72716 0.00000 0.00000 0.00109 0.00109 1.72825 A11 2.08076 0.00000 0.00000 -0.00008 -0.00008 2.08068 A12 2.09914 0.00000 0.00000 -0.00094 -0.00094 2.09820 A13 1.73976 -0.00001 0.00000 -0.00039 -0.00039 1.73937 A14 1.63471 0.00000 0.00000 0.00216 0.00216 1.63688 A15 2.01644 0.00000 0.00000 -0.00025 -0.00025 2.01619 A16 2.06761 -0.00001 0.00000 -0.00054 -0.00054 2.06707 A17 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A18 2.09931 0.00000 0.00000 0.00023 0.00023 2.09954 A19 1.54508 -0.00002 0.00000 -0.00243 -0.00242 1.54265 A20 1.86454 0.00000 0.00000 -0.00125 -0.00125 1.86329 A21 1.86489 0.00000 0.00000 0.00034 0.00034 1.86524 A22 2.21826 0.00001 0.00000 0.00092 0.00092 2.21918 A23 1.99460 -0.00002 0.00000 0.00047 0.00046 1.99506 A24 1.90210 0.00002 0.00000 0.00074 0.00074 1.90285 A25 1.86397 0.00000 0.00000 0.00135 0.00135 1.86533 A26 1.54427 -0.00002 0.00000 0.00140 0.00140 1.54567 A27 1.86477 0.00000 0.00000 0.00102 0.00101 1.86578 A28 2.21868 0.00001 0.00000 -0.00102 -0.00103 2.21765 A29 1.90237 0.00001 0.00000 -0.00052 -0.00052 1.90185 A30 1.99486 -0.00002 0.00000 -0.00078 -0.00078 1.99408 A31 1.91048 0.00001 0.00000 0.00065 0.00066 1.91114 A32 1.87970 -0.00001 0.00000 -0.00048 -0.00048 1.87922 A33 1.96757 0.00000 0.00000 0.00002 0.00002 1.96759 A34 1.84429 0.00000 0.00000 0.00005 0.00005 1.84435 A35 1.94905 -0.00001 0.00000 -0.00021 -0.00022 1.94883 A36 1.90737 0.00000 0.00000 -0.00005 -0.00005 1.90732 A37 2.15582 0.00001 0.00000 -0.00003 -0.00004 2.15579 A38 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A39 1.91047 0.00001 0.00000 0.00067 0.00068 1.91115 A40 1.87962 -0.00001 0.00000 -0.00007 -0.00007 1.87955 A41 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A42 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A43 1.84435 0.00000 0.00000 -0.00022 -0.00022 1.84413 A44 2.15578 0.00001 0.00000 0.00060 0.00060 2.15638 A45 1.86547 -0.00002 0.00000 -0.00007 -0.00007 1.86540 A46 1.86543 -0.00001 0.00000 0.00016 0.00016 1.86559 A47 1.87431 0.00000 0.00000 0.00004 0.00004 1.87435 A48 1.91803 -0.00001 0.00000 -0.00030 -0.00030 1.91774 A49 1.91620 0.00000 0.00000 -0.00016 -0.00016 1.91604 A50 1.91795 -0.00001 0.00000 0.00010 0.00009 1.91805 A51 1.91614 0.00000 0.00000 0.00014 0.00014 1.91628 A52 1.92068 0.00002 0.00000 0.00018 0.00018 1.92086 A53 1.05730 -0.00001 0.00000 -0.00303 -0.00303 1.05427 A54 1.82367 0.00001 0.00000 -0.00042 -0.00042 1.82325 A55 1.82378 0.00001 0.00000 -0.00095 -0.00096 1.82283 D1 -1.13885 0.00000 0.00000 0.00023 0.00023 -1.13862 D2 -2.99708 0.00001 0.00000 0.00151 0.00151 -2.99558 D3 0.60052 0.00000 0.00000 -0.00087 -0.00087 0.59965 D4 1.75967 0.00000 0.00000 0.00111 0.00111 1.76078 D5 -0.09855 0.00001 0.00000 0.00238 0.00238 -0.09617 D6 -2.78414 0.00000 0.00000 0.00000 0.00000 -2.78413 D7 -0.00033 0.00000 0.00000 0.00158 0.00158 0.00124 D8 2.89981 0.00000 0.00000 0.00086 0.00086 2.90067 D9 -2.90014 0.00000 0.00000 0.00073 0.00073 -2.89941 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D11 -1.25640 0.00000 0.00000 0.00006 0.00006 -1.25634 D12 0.98644 0.00000 0.00000 -0.00010 -0.00010 0.98634 D13 3.02031 0.00002 0.00000 0.00031 0.00031 3.02062 D14 0.87094 -0.00001 0.00000 -0.00008 -0.00008 0.87086 D15 3.11378 0.00000 0.00000 -0.00024 -0.00024 3.11353 D16 -1.13554 0.00002 0.00000 0.00018 0.00018 -1.13536 D17 2.90747 -0.00001 0.00000 0.00008 0.00008 2.90755 D18 -1.13287 0.00000 0.00000 -0.00009 -0.00009 -1.13296 D19 0.90100 0.00002 0.00000 0.00033 0.00033 0.90133 D20 -0.56896 0.00000 0.00000 0.00156 0.00156 -0.56741 D21 -2.74959 0.00000 0.00000 0.00132 0.00132 -2.74828 D22 1.53651 0.00000 0.00000 0.00127 0.00127 1.53778 D23 1.22253 0.00000 0.00000 -0.00005 -0.00005 1.22247 D24 -0.95810 0.00000 0.00000 -0.00029 -0.00029 -0.95840 D25 -2.95518 0.00000 0.00000 -0.00034 -0.00034 -2.95552 D26 3.01263 -0.00001 0.00000 -0.00075 -0.00075 3.01187 D27 0.83200 -0.00001 0.00000 -0.00099 -0.00099 0.83100 D28 -1.16508 -0.00001 0.00000 -0.00104 -0.00104 -1.16612 D29 1.13871 0.00000 0.00000 0.00029 0.00029 1.13900 D30 -1.76017 0.00000 0.00000 0.00102 0.00102 -1.75915 D31 2.99667 -0.00001 0.00000 0.00049 0.00049 2.99715 D32 0.09779 -0.00001 0.00000 0.00122 0.00122 0.09901 D33 -0.59977 0.00000 0.00000 -0.00270 -0.00270 -0.60247 D34 2.78454 0.00000 0.00000 -0.00197 -0.00197 2.78257 D35 -0.98631 0.00000 0.00000 -0.00037 -0.00037 -0.98668 D36 1.25656 0.00000 0.00000 -0.00067 -0.00067 1.25589 D37 -3.02015 -0.00002 0.00000 -0.00093 -0.00093 -3.02108 D38 -3.11360 0.00000 0.00000 -0.00050 -0.00050 -3.11409 D39 -0.87073 0.00001 0.00000 -0.00080 -0.00080 -0.87153 D40 1.13575 -0.00002 0.00000 -0.00106 -0.00106 1.13469 D41 1.13306 0.00000 0.00000 -0.00066 -0.00066 1.13239 D42 -2.90726 0.00000 0.00000 -0.00096 -0.00096 -2.90822 D43 -0.90078 -0.00002 0.00000 -0.00122 -0.00122 -0.90200 D44 2.74859 0.00000 0.00000 0.00355 0.00354 2.75213 D45 -1.53754 0.00000 0.00000 0.00369 0.00369 -1.53385 D46 0.56795 0.00000 0.00000 0.00331 0.00331 0.57126 D47 0.95798 0.00000 0.00000 0.00113 0.00113 0.95911 D48 2.95504 0.00000 0.00000 0.00127 0.00127 2.95632 D49 -1.22265 0.00000 0.00000 0.00090 0.00090 -1.22176 D50 -0.83188 0.00001 0.00000 0.00052 0.00052 -0.83136 D51 1.16518 0.00001 0.00000 0.00066 0.00066 1.16584 D52 -3.01252 0.00001 0.00000 0.00029 0.00029 -3.01223 D53 -0.00004 0.00000 0.00000 0.00011 0.00011 0.00007 D54 -1.76580 0.00002 0.00000 -0.00241 -0.00241 -1.76821 D55 2.00866 0.00001 0.00000 0.00174 0.00174 2.01040 D56 1.76708 -0.00002 0.00000 -0.00374 -0.00374 1.76334 D57 0.00131 -0.00001 0.00000 -0.00626 -0.00626 -0.00495 D58 -2.50741 -0.00002 0.00000 -0.00211 -0.00211 -2.50952 D59 -2.00904 0.00000 0.00000 -0.00001 -0.00001 -2.00905 D60 2.50838 0.00001 0.00000 -0.00253 -0.00253 2.50585 D61 -0.00035 0.00000 0.00000 0.00162 0.00162 0.00128 D62 -1.90932 -0.00001 0.00000 -0.00156 -0.00156 -1.91088 D63 2.69570 0.00002 0.00000 0.00091 0.00091 2.69660 D64 0.09945 -0.00001 0.00000 -0.00246 -0.00246 0.09699 D65 1.90929 0.00001 0.00000 0.00172 0.00172 1.91101 D66 -0.09889 0.00000 0.00000 -0.00013 -0.00013 -0.09902 D67 -2.69663 -0.00002 0.00000 0.00355 0.00355 -2.69308 D68 -1.77446 0.00001 0.00000 0.00556 0.00556 -1.76890 D69 2.48898 0.00001 0.00000 0.00578 0.00578 2.49476 D70 0.41687 0.00001 0.00000 0.00592 0.00592 0.42279 D71 0.00054 0.00000 0.00000 -0.00260 -0.00260 -0.00207 D72 2.15998 0.00001 0.00000 -0.00191 -0.00191 2.15807 D73 -2.08896 0.00001 0.00000 -0.00235 -0.00235 -2.09132 D74 -2.15891 -0.00001 0.00000 -0.00332 -0.00332 -2.16223 D75 0.00054 0.00000 0.00000 -0.00263 -0.00263 -0.00210 D76 2.03477 0.00000 0.00000 -0.00307 -0.00307 2.03170 D77 2.09011 -0.00001 0.00000 -0.00323 -0.00323 2.08688 D78 -2.03363 0.00000 0.00000 -0.00254 -0.00254 -2.03617 D79 0.00061 0.00000 0.00000 -0.00298 -0.00298 -0.00237 D80 -0.45117 -0.00001 0.00000 -0.00477 -0.00477 -0.45594 D81 1.27127 -0.00001 0.00000 -0.00618 -0.00618 1.26509 D82 1.77361 -0.00001 0.00000 -0.00165 -0.00165 1.77197 D83 -0.41774 -0.00001 0.00000 -0.00189 -0.00189 -0.41963 D84 -2.48990 -0.00001 0.00000 -0.00152 -0.00152 -2.49141 D85 0.45156 0.00001 0.00000 0.00298 0.00298 0.45454 D86 -1.27069 0.00001 0.00000 0.00349 0.00349 -1.26720 D87 -0.15889 0.00001 0.00000 0.00238 0.00238 -0.15652 D88 1.92686 -0.00002 0.00000 0.00235 0.00235 1.92920 D89 -2.24142 0.00001 0.00000 0.00227 0.00227 -2.23915 D90 0.15868 0.00000 0.00000 -0.00138 -0.00138 0.15730 D91 -1.92712 0.00002 0.00000 -0.00110 -0.00110 -1.92822 D92 2.24125 0.00000 0.00000 -0.00147 -0.00147 2.23978 D93 -1.57740 0.00001 0.00000 0.00166 0.00166 -1.57574 D94 -0.48149 0.00001 0.00000 -0.00172 -0.00172 -0.48321 D95 0.48150 0.00000 0.00000 0.00159 0.00159 0.48309 D96 1.57741 -0.00001 0.00000 -0.00179 -0.00179 1.57562 D97 2.59358 0.00001 0.00000 0.00194 0.00194 2.59552 D98 -2.59370 0.00000 0.00000 -0.00144 -0.00144 -2.59514 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008569 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy=-5.232146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118557 0.704188 -0.656891 2 6 0 1.177263 1.365111 0.117330 3 6 0 1.175061 -1.363963 0.115518 4 6 0 2.118201 -0.703576 -0.657456 5 1 0 2.684180 1.244812 -1.413346 6 1 0 2.683519 -1.243962 -1.414267 7 6 0 -0.740620 0.694225 -0.998272 8 1 0 -0.459614 1.344757 -1.809585 9 6 0 -0.739097 -0.694979 -0.997750 10 1 0 -0.460331 -1.344263 -1.810993 11 1 0 1.072928 -2.444173 0.021674 12 1 0 1.074830 2.445250 0.023195 13 6 0 0.729910 -0.778834 1.440419 14 1 0 -0.252561 -1.183433 1.707234 15 1 0 1.420550 -1.141786 2.214243 16 6 0 0.729630 0.779322 1.440855 17 1 0 -0.253573 1.183499 1.705843 18 1 0 1.418341 1.142041 2.216563 19 8 0 -1.823488 1.147301 -0.248871 20 8 0 -1.822707 -1.148719 -0.248851 21 6 0 -2.432186 -0.001015 0.334543 22 1 0 -2.266035 -0.000776 1.420544 23 1 0 -3.508692 -0.001254 0.118285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386460 0.000000 3 C 2.400843 2.729075 0.000000 4 C 1.407765 2.401068 1.386763 0.000000 5 H 1.088314 2.151335 3.379433 2.165160 0.000000 6 H 2.165200 3.379624 2.151763 1.088285 2.488774 7 C 2.879502 2.317958 3.024317 3.200447 3.493521 8 H 2.895859 2.528395 3.703424 3.488295 3.170243 9 C 3.200006 3.026518 2.313203 2.877504 3.956556 10 H 3.489809 3.706866 2.527121 2.896542 4.092601 11 H 3.386144 3.811913 1.089079 2.140909 4.273643 12 H 2.140836 1.089061 3.811649 3.386298 2.468747 13 C 2.920001 2.558748 1.515223 2.516763 4.007279 14 H 3.843749 3.326750 2.145753 3.382682 4.925327 15 H 3.483999 3.277311 2.124682 2.987541 4.522390 16 C 2.517003 1.515006 2.559023 2.920621 3.490474 17 H 3.382196 2.145611 3.325611 3.843377 4.285264 18 H 2.989775 2.124772 3.279272 3.486559 3.845666 19 O 3.987800 3.030849 3.928170 4.373740 4.656671 20 O 4.374165 3.931062 3.027492 3.986962 5.234221 21 C 4.710575 3.865437 3.862361 4.709955 5.548369 22 H 4.902791 3.926871 3.924604 4.902402 5.838412 23 H 5.724027 4.881099 4.877964 5.723370 6.500019 6 7 8 9 10 6 H 0.000000 7 C 3.956557 0.000000 8 H 4.091091 1.077212 0.000000 9 C 3.491299 1.389204 2.213076 0.000000 10 H 3.170370 2.212354 2.689021 1.077332 0.000000 11 H 2.469096 3.765473 4.478637 2.717047 2.630467 12 H 4.273694 2.721275 2.631480 3.767452 4.481225 13 C 3.490296 3.206177 4.060435 2.847751 3.508286 14 H 4.285790 3.329198 4.336200 2.791460 3.528025 15 H 3.843386 4.285072 5.090099 3.896231 4.447610 16 C 4.007878 2.849248 3.507047 3.205857 4.062036 17 H 4.924851 2.790849 3.525151 3.327736 4.335950 18 H 4.525109 3.898309 4.447210 4.284972 5.092379 19 O 5.233488 1.392653 2.082059 2.265109 3.241345 20 O 4.655463 2.264726 3.242119 1.393177 2.081969 21 C 5.547403 2.262995 3.209271 2.263436 3.208715 22 H 5.837786 2.942888 3.937937 2.943061 3.938066 23 H 6.498963 3.064737 3.850364 3.065526 3.849454 11 12 13 14 15 11 H 0.000000 12 H 4.889423 0.000000 13 C 2.214465 3.538673 0.000000 14 H 2.487469 4.214889 1.095509 0.000000 15 H 2.573793 4.217468 1.098872 1.748740 0.000000 16 C 3.538764 2.214551 1.558156 2.210897 2.183153 17 H 4.213791 2.487564 2.210981 2.366932 2.910002 18 H 4.218741 2.574338 2.183138 2.908463 2.283829 19 O 4.621808 3.187308 3.617117 3.424394 4.672326 20 O 3.183722 4.624536 3.083229 2.508552 4.072541 21 C 4.284009 4.287226 3.439014 2.834283 4.436012 22 H 4.367574 4.370012 3.095393 2.352647 3.939895 23 H 5.193114 5.196451 4.507596 3.811128 5.476430 16 17 18 19 20 16 C 0.000000 17 H 1.095566 0.000000 18 H 1.098913 1.748671 0.000000 19 O 3.083665 2.507358 4.072818 0.000000 20 O 3.617578 3.423777 4.672284 2.296020 0.000000 21 C 3.439467 2.833706 4.435666 1.424610 1.424443 22 H 3.095638 2.352425 3.938820 2.073855 2.073932 23 H 4.507978 3.810483 5.475907 2.072172 2.072200 21 22 23 21 C 0.000000 22 H 1.098638 0.000000 23 H 1.098014 1.800022 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.110168 0.701648 -0.727958 2 6 0 1.196026 1.364633 0.076449 3 6 0 1.192123 -1.364438 0.079836 4 6 0 2.108946 -0.706114 -0.725867 5 1 0 2.650178 1.240491 -1.504144 6 1 0 2.647988 -1.248280 -1.500370 7 6 0 -0.758934 0.692951 -0.972314 8 1 0 -0.505170 1.341790 -1.793897 9 6 0 -0.758230 -0.696249 -0.969237 10 1 0 -0.507552 -1.347227 -1.790232 11 1 0 1.086221 -2.444753 -0.008468 12 1 0 1.091114 2.444662 -0.016192 13 6 0 0.792441 -0.776555 1.417949 14 1 0 -0.180676 -1.180005 1.718636 15 1 0 1.508668 -1.138530 2.168624 16 6 0 0.793112 0.781599 1.415469 17 1 0 -0.180311 1.186920 1.712835 18 1 0 1.507912 1.145298 2.166730 19 8 0 -1.815534 1.148138 -0.187530 20 8 0 -1.816134 -1.147878 -0.183226 21 6 0 -2.404819 0.001312 0.418313 22 1 0 -2.201991 0.003456 1.498064 23 1 0 -3.488031 0.001386 0.238630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100696 1.0126242 0.9485568 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5127950882 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001133 -0.000203 0.000267 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668637 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0093 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 0.000065315 -0.000019545 -0.000021359 2 6 -0.000082379 0.000013263 -0.000015011 3 6 0.000074174 0.000028710 0.000023807 4 6 -0.000064245 -0.000000783 0.000011824 5 1 0.000002497 -0.000002895 0.000002187 6 1 -0.000002855 -0.000001488 -0.000003837 7 6 0.000110022 0.000029631 0.000048220 8 1 -0.000027736 0.000005655 -0.000022438 9 6 -0.000118647 -0.000012267 -0.000028313 10 1 0.000026920 -0.000004977 0.000025856 11 1 -0.000021327 0.000004214 -0.000018638 12 1 0.000022154 0.000003870 0.000007064 13 6 0.000003768 -0.000011045 -0.000014704 14 1 -0.000024397 -0.000008536 -0.000005028 15 1 -0.000001357 0.000001274 0.000003368 16 6 0.000007862 -0.000000707 0.000036785 17 1 -0.000001334 0.000005611 -0.000021146 18 1 -0.000005520 -0.000004472 -0.000000899 19 8 -0.000035895 -0.000055818 0.000005606 20 8 0.000011959 0.000047066 0.000024242 21 6 0.000043477 -0.000008037 -0.000038688 22 1 0.000017075 -0.000000227 0.000006600 23 1 0.000000470 -0.000008498 -0.000005499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118647 RMS 0.000032350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050572 RMS 0.000009977 Search for a saddle point. Step number 6 out of a maximum of 138 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 --- -0.03914 0.00072 0.00122 0.00214 0.00380 Eigenvalues --- 0.00509 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01794 0.01981 0.02294 0.02353 0.02515 Eigenvalues --- 0.02901 0.03110 0.03312 0.03325 0.03727 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09338 0.11186 Eigenvalues --- 0.11771 0.12152 0.12716 0.15480 0.16199 Eigenvalues --- 0.16907 0.18892 0.23010 0.23907 0.25521 Eigenvalues --- 0.26021 0.27564 0.28224 0.29806 0.30385 Eigenvalues --- 0.30982 0.32065 0.33288 0.33981 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38800 0.38921 Eigenvalues --- 0.40722 0.40982 0.43203 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.57152 0.55849 0.17407 -0.16890 -0.15061 D63 R13 D54 D56 D33 1 0.14556 -0.13136 0.11972 -0.11310 0.10745 RFO step: Lambda0=3.758881220D-09 Lambda=-8.69581583D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083131 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62003 0.00004 0.00000 0.00043 0.00043 2.62046 R2 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R3 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R4 4.38031 -0.00002 0.00000 -0.00642 -0.00642 4.37388 R5 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R6 2.86295 0.00001 0.00000 0.00029 0.00029 2.86324 R7 2.62060 -0.00003 0.00000 -0.00041 -0.00041 2.62019 R8 4.37132 0.00000 0.00000 0.00614 0.00614 4.37746 R9 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R10 2.86336 -0.00001 0.00000 -0.00030 -0.00030 2.86306 R11 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R12 2.03564 0.00001 0.00000 0.00016 0.00016 2.03580 R13 2.62522 0.00000 0.00000 0.00002 0.00002 2.62523 R14 2.63173 0.00000 0.00000 0.00069 0.00069 2.63243 R15 2.03586 -0.00001 0.00000 -0.00017 -0.00017 2.03569 R16 2.63272 -0.00003 0.00000 -0.00074 -0.00074 2.63198 R17 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R18 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R20 4.44586 -0.00002 0.00000 0.00045 0.00045 4.44631 R21 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R22 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R23 4.44544 0.00000 0.00000 0.00028 0.00028 4.44572 R24 2.69212 -0.00004 0.00000 -0.00030 -0.00030 2.69182 R25 2.69181 -0.00005 0.00000 0.00013 0.00013 2.69194 R26 2.07613 0.00000 0.00000 0.00002 0.00002 2.07614 R27 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 A1 2.06775 -0.00002 0.00000 -0.00050 -0.00050 2.06725 A2 2.09924 0.00001 0.00000 0.00021 0.00021 2.09945 A3 2.09048 0.00001 0.00000 0.00009 0.00009 2.09057 A4 1.72643 0.00000 0.00000 0.00126 0.00126 1.72770 A5 2.08103 0.00000 0.00000 -0.00028 -0.00028 2.08075 A6 2.09916 0.00000 0.00000 -0.00061 -0.00061 2.09854 A7 1.73923 0.00001 0.00000 0.00008 0.00008 1.73930 A8 1.63492 0.00000 0.00000 0.00133 0.00133 1.63624 A9 2.01663 0.00000 0.00000 -0.00029 -0.00029 2.01634 A10 1.72825 0.00000 0.00000 -0.00130 -0.00130 1.72695 A11 2.08068 0.00000 0.00000 0.00025 0.00025 2.08093 A12 2.09820 0.00001 0.00000 0.00068 0.00068 2.09888 A13 1.73937 -0.00001 0.00000 -0.00027 -0.00027 1.73910 A14 1.63688 0.00000 0.00000 -0.00127 -0.00127 1.63560 A15 2.01619 0.00000 0.00000 0.00034 0.00034 2.01653 A16 2.06707 0.00002 0.00000 0.00047 0.00047 2.06754 A17 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A18 2.09954 -0.00001 0.00000 -0.00021 -0.00021 2.09933 A19 1.54265 0.00000 0.00000 0.00209 0.00209 1.54475 A20 1.86329 0.00001 0.00000 0.00145 0.00145 1.86474 A21 1.86524 0.00002 0.00000 0.00045 0.00045 1.86569 A22 2.21918 0.00000 0.00000 -0.00100 -0.00100 2.21818 A23 1.99506 0.00001 0.00000 -0.00073 -0.00073 1.99433 A24 1.90285 -0.00002 0.00000 -0.00076 -0.00076 1.90209 A25 1.86533 -0.00001 0.00000 -0.00145 -0.00145 1.86387 A26 1.54567 -0.00001 0.00000 -0.00225 -0.00225 1.54342 A27 1.86578 0.00000 0.00000 -0.00039 -0.00039 1.86539 A28 2.21765 0.00001 0.00000 0.00118 0.00117 2.21882 A29 1.90185 0.00001 0.00000 0.00072 0.00072 1.90256 A30 1.99408 0.00000 0.00000 0.00069 0.00069 1.99476 A31 1.91114 0.00000 0.00000 0.00005 0.00005 1.91119 A32 1.87922 0.00000 0.00000 0.00021 0.00021 1.87942 A33 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A34 1.84435 0.00000 0.00000 -0.00015 -0.00015 1.84420 A35 1.94883 0.00000 0.00000 0.00006 0.00006 1.94889 A36 1.90732 0.00000 0.00000 -0.00008 -0.00007 1.90725 A37 2.15579 0.00000 0.00000 0.00022 0.00022 2.15601 A38 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A39 1.91115 -0.00001 0.00000 -0.00006 -0.00006 1.91109 A40 1.87955 0.00000 0.00000 -0.00017 -0.00017 1.87938 A41 1.94889 0.00000 0.00000 0.00000 0.00000 1.94889 A42 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A43 1.84413 0.00000 0.00000 0.00016 0.00016 1.84428 A44 2.15638 -0.00001 0.00000 -0.00026 -0.00026 2.15612 A45 1.86540 0.00001 0.00000 0.00017 0.00017 1.86557 A46 1.86559 0.00000 0.00000 -0.00011 -0.00011 1.86548 A47 1.87435 0.00001 0.00000 0.00002 0.00002 1.87437 A48 1.91774 0.00000 0.00000 0.00022 0.00022 1.91796 A49 1.91604 0.00000 0.00000 0.00016 0.00016 1.91620 A50 1.91805 0.00000 0.00000 -0.00023 -0.00023 1.91781 A51 1.91628 -0.00001 0.00000 -0.00018 -0.00018 1.91610 A52 1.92086 0.00000 0.00000 0.00002 0.00002 1.92088 A53 1.05427 0.00001 0.00000 -0.00006 -0.00006 1.05421 A54 1.82325 0.00000 0.00000 -0.00028 -0.00028 1.82296 A55 1.82283 0.00000 0.00000 0.00013 0.00013 1.82295 D1 -1.13862 0.00001 0.00000 -0.00021 -0.00021 -1.13883 D2 -2.99558 0.00000 0.00000 -0.00100 -0.00100 -2.99658 D3 0.59965 0.00000 0.00000 0.00199 0.00199 0.60164 D4 1.76078 0.00000 0.00000 -0.00111 -0.00111 1.75967 D5 -0.09617 -0.00001 0.00000 -0.00191 -0.00191 -0.09808 D6 -2.78413 0.00000 0.00000 0.00108 0.00108 -2.78305 D7 0.00124 -0.00001 0.00000 -0.00183 -0.00183 -0.00059 D8 2.90067 -0.00001 0.00000 -0.00096 -0.00096 2.89971 D9 -2.89941 -0.00001 0.00000 -0.00095 -0.00095 -2.90036 D10 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D11 -1.25634 0.00000 0.00000 0.00025 0.00025 -1.25609 D12 0.98634 0.00000 0.00000 0.00024 0.00025 0.98658 D13 3.02062 -0.00001 0.00000 0.00030 0.00030 3.02092 D14 0.87086 0.00000 0.00000 0.00036 0.00035 0.87121 D15 3.11353 0.00000 0.00000 0.00035 0.00035 3.11388 D16 -1.13536 -0.00001 0.00000 0.00040 0.00040 -1.13496 D17 2.90755 0.00000 0.00000 0.00036 0.00036 2.90791 D18 -1.13296 0.00001 0.00000 0.00036 0.00036 -1.13260 D19 0.90133 -0.00001 0.00000 0.00041 0.00041 0.90173 D20 -0.56741 0.00000 0.00000 -0.00252 -0.00252 -0.56993 D21 -2.74828 0.00000 0.00000 -0.00251 -0.00251 -2.75079 D22 1.53778 0.00000 0.00000 -0.00258 -0.00258 1.53521 D23 1.22247 0.00000 0.00000 -0.00035 -0.00035 1.22212 D24 -0.95840 0.00000 0.00000 -0.00034 -0.00034 -0.95873 D25 -2.95552 0.00000 0.00000 -0.00040 -0.00040 -2.95592 D26 3.01187 0.00001 0.00000 0.00036 0.00036 3.01223 D27 0.83100 0.00001 0.00000 0.00037 0.00037 0.83137 D28 -1.16612 0.00001 0.00000 0.00031 0.00030 -1.16582 D29 1.13900 0.00001 0.00000 -0.00017 -0.00017 1.13883 D30 -1.75915 0.00000 0.00000 -0.00107 -0.00107 -1.76021 D31 2.99715 0.00000 0.00000 -0.00123 -0.00123 2.99593 D32 0.09901 -0.00001 0.00000 -0.00212 -0.00212 0.09688 D33 -0.60247 0.00001 0.00000 0.00197 0.00197 -0.60050 D34 2.78257 0.00000 0.00000 0.00107 0.00107 2.78364 D35 -0.98668 0.00000 0.00000 0.00020 0.00020 -0.98648 D36 1.25589 0.00000 0.00000 0.00032 0.00032 1.25621 D37 -3.02108 0.00000 0.00000 0.00027 0.00027 -3.02080 D38 -3.11409 0.00001 0.00000 0.00040 0.00040 -3.11369 D39 -0.87153 0.00001 0.00000 0.00053 0.00053 -0.87100 D40 1.13469 0.00000 0.00000 0.00048 0.00048 1.13517 D41 1.13239 0.00001 0.00000 0.00038 0.00038 1.13277 D42 -2.90822 0.00001 0.00000 0.00051 0.00051 -2.90772 D43 -0.90200 0.00001 0.00000 0.00046 0.00046 -0.90155 D44 2.75213 0.00000 0.00000 -0.00246 -0.00246 2.74968 D45 -1.53385 0.00000 0.00000 -0.00250 -0.00250 -1.53635 D46 0.57126 0.00000 0.00000 -0.00250 -0.00250 0.56876 D47 0.95911 0.00000 0.00000 -0.00029 -0.00029 0.95882 D48 2.95632 0.00000 0.00000 -0.00033 -0.00033 2.95599 D49 -1.22176 0.00000 0.00000 -0.00034 -0.00034 -1.22209 D50 -0.83136 0.00001 0.00000 0.00060 0.00060 -0.83076 D51 1.16584 0.00001 0.00000 0.00056 0.00056 1.16640 D52 -3.01223 0.00001 0.00000 0.00055 0.00055 -3.01168 D53 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D54 -1.76821 0.00001 0.00000 0.00358 0.00358 -1.76464 D55 2.01040 -0.00001 0.00000 -0.00095 -0.00096 2.00944 D56 1.76334 0.00001 0.00000 0.00345 0.00345 1.76679 D57 -0.00495 0.00003 0.00000 0.00712 0.00712 0.00217 D58 -2.50952 0.00001 0.00000 0.00259 0.00259 -2.50693 D59 -2.00905 -0.00002 0.00000 -0.00100 -0.00100 -2.01005 D60 2.50585 0.00000 0.00000 0.00267 0.00267 2.50852 D61 0.00128 -0.00002 0.00000 -0.00186 -0.00186 -0.00059 D62 -1.91088 0.00001 0.00000 -0.00014 -0.00014 -1.91102 D63 2.69660 -0.00001 0.00000 -0.00251 -0.00251 2.69409 D64 0.09699 0.00001 0.00000 0.00142 0.00141 0.09840 D65 1.91101 0.00001 0.00000 0.00001 0.00001 1.91102 D66 -0.09902 0.00001 0.00000 0.00156 0.00156 -0.09747 D67 -2.69308 -0.00001 0.00000 -0.00253 -0.00253 -2.69561 D68 -1.76890 0.00000 0.00000 -0.00189 -0.00189 -1.77079 D69 2.49476 0.00000 0.00000 -0.00208 -0.00208 2.49268 D70 0.42279 0.00000 0.00000 -0.00193 -0.00193 0.42086 D71 -0.00207 0.00000 0.00000 0.00263 0.00263 0.00057 D72 2.15807 -0.00001 0.00000 0.00259 0.00259 2.16066 D73 -2.09132 0.00000 0.00000 0.00280 0.00280 -2.08851 D74 -2.16223 0.00000 0.00000 0.00259 0.00259 -2.15964 D75 -0.00210 0.00000 0.00000 0.00255 0.00255 0.00045 D76 2.03170 0.00000 0.00000 0.00276 0.00276 2.03446 D77 2.08688 0.00000 0.00000 0.00279 0.00279 2.08967 D78 -2.03617 0.00000 0.00000 0.00275 0.00275 -2.03342 D79 -0.00237 0.00000 0.00000 0.00296 0.00296 0.00058 D80 -0.45594 0.00000 0.00000 0.00083 0.00083 -0.45511 D81 1.26509 0.00000 0.00000 0.00112 0.00112 1.26621 D82 1.77197 0.00000 0.00000 -0.00204 -0.00204 1.76993 D83 -0.41963 0.00001 0.00000 -0.00206 -0.00206 -0.42169 D84 -2.49141 0.00000 0.00000 -0.00219 -0.00219 -2.49360 D85 0.45454 0.00000 0.00000 0.00095 0.00095 0.45549 D86 -1.26720 0.00000 0.00000 0.00136 0.00136 -1.26585 D87 -0.15652 0.00000 0.00000 -0.00046 -0.00046 -0.15697 D88 1.92920 0.00000 0.00000 -0.00060 -0.00060 1.92860 D89 -2.23915 0.00000 0.00000 -0.00034 -0.00034 -2.23949 D90 0.15730 -0.00001 0.00000 -0.00068 -0.00068 0.15662 D91 -1.92822 -0.00001 0.00000 -0.00083 -0.00083 -1.92905 D92 2.23978 -0.00001 0.00000 -0.00058 -0.00058 2.23920 D93 -1.57574 -0.00001 0.00000 0.00012 0.00012 -1.57562 D94 -0.48321 -0.00001 0.00000 0.00003 0.00003 -0.48318 D95 0.48309 0.00000 0.00000 0.00013 0.00013 0.48322 D96 1.57562 0.00000 0.00000 0.00004 0.00004 1.57566 D97 2.59552 -0.00001 0.00000 -0.00024 -0.00024 2.59528 D98 -2.59514 -0.00001 0.00000 -0.00033 -0.00033 -2.59546 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003367 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-4.329115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118186 0.704281 -0.657133 2 6 0 1.175481 1.364472 0.116403 3 6 0 1.176825 -1.364560 0.116456 4 6 0 2.118518 -0.703472 -0.657291 5 1 0 2.683503 1.245035 -1.413693 6 1 0 2.684068 -1.243751 -1.414034 7 6 0 -0.739624 0.694853 -0.997673 8 1 0 -0.460335 1.344824 -1.810143 9 6 0 -0.740009 -0.694359 -0.998236 10 1 0 -0.459466 -1.344348 -1.810185 11 1 0 1.074530 -2.444692 0.022050 12 1 0 1.073060 2.444661 0.022681 13 6 0 0.729972 -0.779395 1.440589 14 1 0 -0.252837 -1.184066 1.706261 15 1 0 1.419548 -1.142108 2.215512 16 6 0 0.729621 0.778775 1.440742 17 1 0 -0.253224 1.182939 1.706933 18 1 0 1.419463 1.141682 2.215310 19 8 0 -1.823147 1.147948 -0.248548 20 8 0 -1.822985 -1.148012 -0.249093 21 6 0 -2.432205 -0.000175 0.334479 22 1 0 -2.266191 -0.000503 1.420511 23 1 0 -3.508687 -0.000256 0.118065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386688 0.000000 3 C 2.400980 2.729032 0.000000 4 C 1.407753 2.400898 1.386545 0.000000 5 H 1.088292 2.151648 3.379559 2.165186 0.000000 6 H 2.165168 3.379482 2.151460 1.088306 2.488786 7 C 2.878044 2.314559 3.025763 3.200023 3.491929 8 H 2.896290 2.527421 3.705784 3.489278 3.170307 9 C 3.200285 3.024948 2.316454 2.878802 3.956550 10 H 3.488653 3.704389 2.527806 2.895839 4.091499 11 H 3.386228 3.811670 1.089065 2.140855 4.273668 12 H 2.140878 1.089074 3.811788 3.386161 2.468968 13 C 2.920423 2.558928 1.515065 2.516927 4.007683 14 H 3.843597 3.326077 2.145691 3.382406 4.925113 15 H 3.485591 3.278532 2.124720 2.988973 4.524065 16 C 2.516892 1.515159 2.558829 2.920245 3.490394 17 H 3.382530 2.145679 3.326320 3.843600 4.285619 18 H 2.988388 2.124753 3.278004 3.484983 3.844235 19 O 3.987215 3.028505 3.930109 4.373962 4.655844 20 O 4.373822 3.928990 3.029749 3.987441 5.233679 21 C 4.710161 3.863317 3.864476 4.710341 5.547713 22 H 4.902662 3.925425 3.926267 4.902764 5.838112 23 H 5.723548 4.878926 4.880097 5.723733 6.499250 6 7 8 9 10 6 H 0.000000 7 C 3.956414 0.000000 8 H 4.092052 1.077298 0.000000 9 C 3.492710 1.389213 2.212618 0.000000 10 H 3.169994 2.212918 2.689172 1.077243 0.000000 11 H 2.468848 3.766661 4.480309 2.719779 2.630776 12 H 4.273627 2.718231 2.630625 3.766025 4.479356 13 C 3.490414 3.205970 4.061575 2.848849 3.507345 14 H 4.285466 3.328447 4.336293 2.791317 3.526156 15 H 3.844860 4.284976 5.091630 3.897736 4.447228 16 C 4.007521 2.848086 3.507801 3.206018 4.060802 17 H 4.925134 2.791005 3.526886 3.328536 4.335878 18 H 4.523456 3.896739 4.447379 4.285003 5.090711 19 O 5.233886 1.393020 2.081969 2.264799 3.241894 20 O 4.656155 2.264994 3.241593 1.392786 2.082005 21 C 5.547975 2.263299 3.208847 2.263084 3.209063 22 H 5.838269 2.943050 3.938039 2.942959 3.937966 23 H 6.499525 3.065250 3.849634 3.064879 3.849998 11 12 13 14 15 11 H 0.000000 12 H 4.889354 0.000000 13 C 2.214540 3.538744 0.000000 14 H 2.487498 4.214274 1.095562 0.000000 15 H 2.574304 4.218232 1.098901 1.748706 0.000000 16 C 3.538699 2.214504 1.558169 2.210988 2.183131 17 H 4.214436 2.487504 2.210965 2.367005 2.909066 18 H 4.217992 2.573979 2.183146 2.909437 2.283791 19 O 4.623507 3.184815 3.617492 3.424243 4.672368 20 O 3.185983 4.622579 3.083584 2.508001 4.072878 21 C 4.286078 4.285012 3.439481 2.834260 4.436024 22 H 4.369230 4.368451 3.095815 2.352885 3.939539 23 H 5.195225 5.194144 4.508032 3.811080 5.476369 16 17 18 19 20 16 C 0.000000 17 H 1.095532 0.000000 18 H 1.098881 1.748723 0.000000 19 O 3.083280 2.507945 4.072488 0.000000 20 O 3.617160 3.423962 4.672200 2.295960 0.000000 21 C 3.439147 2.833964 4.435844 1.424450 1.424512 22 H 3.095574 2.352575 3.939587 2.073882 2.073833 23 H 4.507729 3.810839 5.476232 2.072154 2.072134 21 22 23 21 C 0.000000 22 H 1.098648 0.000000 23 H 1.098020 1.800044 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109322 0.704729 -0.726527 2 6 0 1.193307 1.364484 0.078795 3 6 0 1.194806 -1.364547 0.077500 4 6 0 2.109727 -0.703024 -0.727367 5 1 0 2.648673 1.245883 -1.501532 6 1 0 2.649366 -1.242902 -1.503081 7 6 0 -0.758378 0.695256 -0.970130 8 1 0 -0.506790 1.345633 -1.791279 9 6 0 -0.758703 -0.693956 -0.971342 10 1 0 -0.505771 -1.343538 -1.792634 11 1 0 1.089434 -2.444642 -0.013905 12 1 0 1.087712 2.444711 -0.010890 13 6 0 0.793002 -0.780043 1.416280 14 1 0 -0.180227 -1.184912 1.714878 15 1 0 1.508438 -1.143075 2.167242 16 6 0 0.792569 0.778126 1.417189 17 1 0 -0.180724 1.182092 1.716693 18 1 0 1.508217 1.140715 2.168133 19 8 0 -1.815944 1.147917 -0.184537 20 8 0 -1.815672 -1.148043 -0.186183 21 6 0 -2.404852 -0.000527 0.418226 22 1 0 -2.202167 -0.001360 1.498016 23 1 0 -3.488043 -0.000583 0.238379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100969 1.0126392 0.9485747 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5177740612 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001205 0.000001 -0.000285 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668875 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0093 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 -0.000030170 -0.000002944 0.000010370 2 6 0.000027324 -0.000014222 0.000005583 3 6 -0.000052927 -0.000009895 -0.000008839 4 6 0.000037660 0.000014642 -0.000012935 5 1 -0.000001849 0.000000366 -0.000002560 6 1 0.000000935 0.000001870 0.000000754 7 6 -0.000053331 0.000016566 -0.000010732 8 1 0.000010231 -0.000001564 0.000008824 9 6 0.000064709 -0.000026630 0.000026993 10 1 -0.000015811 -0.000000580 -0.000014956 11 1 0.000015342 -0.000002700 0.000005347 12 1 -0.000007852 -0.000001555 -0.000006588 13 6 0.000004915 0.000001539 0.000025914 14 1 -0.000002768 -0.000002040 -0.000021644 15 1 -0.000005854 0.000001881 0.000001532 16 6 0.000002001 0.000005260 -0.000004008 17 1 -0.000014209 0.000003391 -0.000007638 18 1 -0.000000376 -0.000000083 0.000001278 19 8 0.000003775 -0.000023132 0.000014692 20 8 -0.000018234 0.000028725 0.000000603 21 6 0.000023581 0.000005797 -0.000014812 22 1 0.000012744 0.000000758 0.000003297 23 1 0.000000165 0.000004551 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064709 RMS 0.000017513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027452 RMS 0.000005374 Search for a saddle point. Step number 7 out of a maximum of 138 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 --- -0.03894 0.00105 0.00108 0.00219 0.00480 Eigenvalues --- 0.00520 0.01369 0.01408 0.01471 0.01492 Eigenvalues --- 0.01790 0.01989 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03312 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05289 0.05448 0.05457 0.06147 0.06463 Eigenvalues --- 0.08226 0.08331 0.08877 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12720 0.15487 0.16205 Eigenvalues --- 0.16908 0.18903 0.23028 0.23913 0.25532 Eigenvalues --- 0.26021 0.27568 0.28226 0.29806 0.30385 Eigenvalues --- 0.30981 0.32066 0.33292 0.33988 0.35162 Eigenvalues --- 0.35183 0.36042 0.36144 0.38804 0.38922 Eigenvalues --- 0.40751 0.40986 0.43203 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56548 0.56425 0.17177 -0.17144 -0.14994 D63 R13 D54 D56 D33 1 0.14967 -0.13122 0.11591 -0.11554 0.10620 RFO step: Lambda0=5.724128730D-09 Lambda=-2.41378418D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052896 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62046 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R4 4.37388 0.00000 0.00000 0.00202 0.00202 4.37590 R5 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R6 2.86324 -0.00001 0.00000 -0.00007 -0.00007 2.86316 R7 2.62019 0.00003 0.00000 0.00011 0.00011 2.62030 R8 4.37746 -0.00001 0.00000 -0.00158 -0.00158 4.37588 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86306 0.00001 0.00000 0.00010 0.00010 2.86316 R11 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R12 2.03580 -0.00001 0.00000 -0.00005 -0.00005 2.03575 R13 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R14 2.63243 -0.00001 0.00000 -0.00023 -0.00023 2.63220 R15 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R16 2.63198 0.00000 0.00000 0.00021 0.00021 2.63219 R17 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R18 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R19 2.94451 0.00000 0.00000 0.00002 0.00001 2.94453 R20 4.44631 0.00000 0.00000 -0.00463 -0.00463 4.44168 R21 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R22 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R23 4.44572 -0.00001 0.00000 -0.00406 -0.00406 4.44166 R24 2.69182 -0.00003 0.00000 -0.00003 -0.00003 2.69179 R25 2.69194 -0.00001 0.00000 -0.00015 -0.00015 2.69179 R26 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R27 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 A1 2.06725 0.00001 0.00000 0.00016 0.00016 2.06741 A2 2.09945 -0.00001 0.00000 -0.00006 -0.00006 2.09939 A3 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A4 1.72770 0.00000 0.00000 -0.00034 -0.00034 1.72736 A5 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A6 2.09854 0.00000 0.00000 0.00023 0.00023 2.09877 A7 1.73930 0.00000 0.00000 -0.00003 -0.00003 1.73928 A8 1.63624 0.00000 0.00000 -0.00050 -0.00050 1.63575 A9 2.01634 0.00000 0.00000 0.00008 0.00008 2.01642 A10 1.72695 0.00000 0.00000 0.00041 0.00041 1.72736 A11 2.08093 0.00000 0.00000 -0.00012 -0.00012 2.08082 A12 2.09888 0.00000 0.00000 -0.00010 -0.00010 2.09877 A13 1.73910 0.00001 0.00000 0.00017 0.00017 1.73926 A14 1.63560 0.00000 0.00000 0.00016 0.00016 1.63576 A15 2.01653 0.00000 0.00000 -0.00010 -0.00010 2.01643 A16 2.06754 -0.00001 0.00000 -0.00013 -0.00013 2.06741 A17 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A18 2.09933 0.00001 0.00000 0.00006 0.00006 2.09939 A19 1.54475 0.00000 0.00000 -0.00058 -0.00058 1.54417 A20 1.86474 0.00000 0.00000 -0.00045 -0.00045 1.86430 A21 1.86569 0.00000 0.00000 -0.00017 -0.00017 1.86552 A22 2.21818 0.00000 0.00000 0.00035 0.00035 2.21852 A23 1.99433 0.00000 0.00000 0.00021 0.00020 1.99453 A24 1.90209 0.00000 0.00000 0.00020 0.00020 1.90228 A25 1.86387 0.00000 0.00000 0.00043 0.00043 1.86430 A26 1.54342 0.00000 0.00000 0.00075 0.00075 1.54417 A27 1.86539 0.00001 0.00000 0.00013 0.00013 1.86553 A28 2.21882 0.00000 0.00000 -0.00030 -0.00030 2.21853 A29 1.90256 -0.00001 0.00000 -0.00028 -0.00028 1.90228 A30 1.99476 0.00001 0.00000 -0.00023 -0.00023 1.99453 A31 1.91119 0.00000 0.00000 -0.00019 -0.00019 1.91100 A32 1.87942 0.00000 0.00000 0.00004 0.00004 1.87947 A33 1.96750 0.00000 0.00000 0.00001 0.00001 1.96752 A34 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A35 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A36 1.90725 0.00000 0.00000 0.00004 0.00004 1.90728 A37 2.15601 0.00000 0.00000 -0.00024 -0.00024 2.15577 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91109 0.00000 0.00000 -0.00010 -0.00010 1.91100 A40 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A41 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84428 A44 2.15612 0.00000 0.00000 -0.00034 -0.00034 2.15578 A45 1.86557 0.00000 0.00000 -0.00011 -0.00011 1.86546 A46 1.86548 0.00000 0.00000 -0.00001 -0.00001 1.86546 A47 1.87437 0.00000 0.00000 -0.00004 -0.00004 1.87433 A48 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A49 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A50 1.91781 0.00000 0.00000 0.00008 0.00008 1.91789 A51 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A52 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A53 1.05421 0.00000 0.00000 0.00117 0.00117 1.05538 A54 1.82296 0.00000 0.00000 0.00080 0.00080 1.82376 A55 1.82295 0.00000 0.00000 0.00079 0.00079 1.82374 D1 -1.13883 0.00000 0.00000 0.00002 0.00002 -1.13881 D2 -2.99658 0.00000 0.00000 0.00025 0.00025 -2.99633 D3 0.60164 0.00000 0.00000 -0.00071 -0.00071 0.60092 D4 1.75967 0.00000 0.00000 0.00034 0.00034 1.76000 D5 -0.09808 0.00000 0.00000 0.00056 0.00056 -0.09752 D6 -2.78305 0.00000 0.00000 -0.00040 -0.00040 -2.78345 D7 -0.00059 0.00001 0.00000 0.00058 0.00058 -0.00001 D8 2.89971 0.00000 0.00000 0.00036 0.00036 2.90007 D9 -2.90036 0.00000 0.00000 0.00028 0.00028 -2.90008 D10 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D11 -1.25609 0.00000 0.00000 -0.00015 -0.00015 -1.25623 D12 0.98658 0.00000 0.00000 -0.00008 -0.00008 0.98650 D13 3.02092 0.00000 0.00000 -0.00016 -0.00016 3.02076 D14 0.87121 0.00000 0.00000 -0.00018 -0.00018 0.87103 D15 3.11388 0.00000 0.00000 -0.00012 -0.00012 3.11377 D16 -1.13496 0.00000 0.00000 -0.00019 -0.00019 -1.13516 D17 2.90791 0.00000 0.00000 -0.00021 -0.00021 2.90770 D18 -1.13260 -0.00001 0.00000 -0.00015 -0.00015 -1.13275 D19 0.90173 0.00000 0.00000 -0.00022 -0.00022 0.90151 D20 -0.56993 0.00000 0.00000 0.00074 0.00074 -0.56919 D21 -2.75079 0.00000 0.00000 0.00078 0.00078 -2.75001 D22 1.53521 0.00000 0.00000 0.00078 0.00078 1.53599 D23 1.22212 0.00000 0.00000 0.00008 0.00008 1.22221 D24 -0.95873 0.00000 0.00000 0.00012 0.00012 -0.95861 D25 -2.95592 0.00000 0.00000 0.00013 0.00013 -2.95579 D26 3.01223 0.00000 0.00000 -0.00018 -0.00018 3.01204 D27 0.83137 0.00000 0.00000 -0.00015 -0.00015 0.83123 D28 -1.16582 0.00000 0.00000 -0.00014 -0.00014 -1.16595 D29 1.13883 0.00000 0.00000 -0.00001 -0.00001 1.13882 D30 -1.76021 0.00000 0.00000 0.00022 0.00022 -1.75999 D31 2.99593 0.00000 0.00000 0.00041 0.00041 2.99633 D32 0.09688 0.00001 0.00000 0.00064 0.00064 0.09752 D33 -0.60050 0.00000 0.00000 -0.00042 -0.00042 -0.60092 D34 2.78364 0.00000 0.00000 -0.00019 -0.00019 2.78345 D35 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98651 D36 1.25621 0.00000 0.00000 0.00002 0.00002 1.25623 D37 -3.02080 0.00001 0.00000 0.00003 0.00003 -3.02077 D38 -3.11369 0.00000 0.00000 -0.00007 -0.00007 -3.11377 D39 -0.87100 0.00000 0.00000 -0.00003 -0.00003 -0.87103 D40 1.13517 0.00001 0.00000 -0.00002 -0.00002 1.13515 D41 1.13277 0.00000 0.00000 -0.00003 -0.00003 1.13275 D42 -2.90772 0.00000 0.00000 0.00001 0.00001 -2.90770 D43 -0.90155 0.00001 0.00000 0.00002 0.00002 -0.90152 D44 2.74968 0.00000 0.00000 0.00036 0.00036 2.75003 D45 -1.53635 0.00000 0.00000 0.00037 0.00037 -1.53597 D46 0.56876 0.00000 0.00000 0.00046 0.00046 0.56922 D47 0.95882 0.00000 0.00000 -0.00020 -0.00020 0.95863 D48 2.95599 0.00000 0.00000 -0.00018 -0.00018 2.95581 D49 -1.22209 0.00000 0.00000 -0.00010 -0.00010 -1.22219 D50 -0.83076 -0.00001 0.00000 -0.00044 -0.00044 -0.83120 D51 1.16640 -0.00001 0.00000 -0.00043 -0.00043 1.16597 D52 -3.01168 -0.00001 0.00000 -0.00035 -0.00035 -3.01202 D53 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -1.76464 -0.00001 0.00000 -0.00119 -0.00119 -1.76582 D55 2.00944 0.00001 0.00000 0.00026 0.00026 2.00971 D56 1.76679 0.00000 0.00000 -0.00095 -0.00095 1.76583 D57 0.00217 -0.00001 0.00000 -0.00217 -0.00217 0.00001 D58 -2.50693 0.00000 0.00000 -0.00072 -0.00072 -2.50765 D59 -2.01005 0.00000 0.00000 0.00036 0.00036 -2.00970 D60 2.50852 -0.00001 0.00000 -0.00085 -0.00085 2.50767 D61 -0.00059 0.00001 0.00000 0.00060 0.00060 0.00001 D62 -1.91102 0.00000 0.00000 0.00084 0.00084 -1.91018 D63 2.69409 0.00000 0.00000 0.00152 0.00152 2.69561 D64 0.09840 -0.00001 0.00000 0.00033 0.00033 0.09873 D65 1.91102 0.00000 0.00000 -0.00085 -0.00085 1.91017 D66 -0.09747 -0.00001 0.00000 -0.00128 -0.00128 -0.09875 D67 -2.69561 0.00001 0.00000 -0.00001 -0.00001 -2.69562 D68 -1.77079 0.00000 0.00000 -0.00044 -0.00044 -1.77124 D69 2.49268 0.00000 0.00000 -0.00044 -0.00044 2.49224 D70 0.42086 -0.00001 0.00000 -0.00054 -0.00054 0.42032 D71 0.00057 0.00000 0.00000 -0.00058 -0.00058 -0.00002 D72 2.16066 0.00000 0.00000 -0.00069 -0.00069 2.15997 D73 -2.08851 0.00000 0.00000 -0.00069 -0.00069 -2.08920 D74 -2.15964 0.00000 0.00000 -0.00036 -0.00036 -2.16001 D75 0.00045 0.00000 0.00000 -0.00047 -0.00047 -0.00002 D76 2.03446 0.00000 0.00000 -0.00047 -0.00047 2.03399 D77 2.08967 0.00000 0.00000 -0.00049 -0.00049 2.08917 D78 -2.03342 0.00000 0.00000 -0.00060 -0.00060 -2.03403 D79 0.00058 0.00000 0.00000 -0.00060 -0.00060 -0.00001 D80 -0.45511 0.00000 0.00000 0.00070 0.00070 -0.45440 D81 1.26621 0.00000 0.00000 0.00140 0.00140 1.26761 D82 1.76993 0.00000 0.00000 0.00134 0.00134 1.77126 D83 -0.42169 0.00000 0.00000 0.00139 0.00139 -0.42029 D84 -2.49360 0.00000 0.00000 0.00139 0.00139 -2.49221 D85 0.45549 0.00000 0.00000 -0.00109 -0.00109 0.45439 D86 -1.26585 0.00000 0.00000 -0.00180 -0.00180 -1.26765 D87 -0.15697 0.00000 0.00000 -0.00111 -0.00111 -0.15809 D88 1.92860 0.00000 0.00000 -0.00108 -0.00108 1.92752 D89 -2.23949 0.00000 0.00000 -0.00112 -0.00112 -2.24061 D90 0.15662 0.00000 0.00000 0.00148 0.00148 0.15809 D91 -1.92905 0.00000 0.00000 0.00154 0.00154 -1.92751 D92 2.23920 0.00000 0.00000 0.00142 0.00142 2.24062 D93 -1.57562 0.00000 0.00000 -0.00073 -0.00073 -1.57635 D94 -0.48318 0.00000 0.00000 0.00074 0.00074 -0.48243 D95 0.48322 0.00000 0.00000 -0.00077 -0.00077 0.48244 D96 1.57566 0.00001 0.00000 0.00070 0.00070 1.57636 D97 2.59528 0.00000 0.00000 -0.00064 -0.00064 2.59464 D98 -2.59546 0.00001 0.00000 0.00083 0.00083 -2.59463 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003855 0.001800 NO RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-1.178260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118319 0.704275 -0.656964 2 6 0 1.175929 1.364665 0.116635 3 6 0 1.176309 -1.364392 0.116177 4 6 0 2.118512 -0.703480 -0.657204 5 1 0 2.683823 1.244994 -1.413418 6 1 0 2.684160 -1.243786 -1.413846 7 6 0 -0.739935 0.694658 -0.998119 8 1 0 -0.460128 1.344833 -1.810211 9 6 0 -0.739736 -0.694561 -0.998352 10 1 0 -0.459737 -1.344385 -1.810659 11 1 0 1.074196 -2.444562 0.021941 12 1 0 1.073518 2.444839 0.022768 13 6 0 0.729476 -0.779238 1.440384 14 1 0 -0.253402 -1.183872 1.705797 15 1 0 1.418928 -1.142089 2.215333 16 6 0 0.729247 0.778939 1.440641 17 1 0 -0.253754 1.183199 1.706168 18 1 0 1.418583 1.141736 2.215719 19 8 0 -1.823300 1.147693 -0.248955 20 8 0 -1.822977 -1.148157 -0.249353 21 6 0 -2.431542 -0.000418 0.334906 22 1 0 -2.264151 -0.000582 1.420746 23 1 0 -3.508273 -0.000535 0.119829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386604 0.000000 3 C 2.400940 2.729057 0.000000 4 C 1.407755 2.400940 1.386604 0.000000 5 H 1.088299 2.151541 3.379520 2.165176 0.000000 6 H 2.165176 3.379519 2.151541 1.088299 2.488780 7 C 2.878558 2.315626 3.025448 3.200271 3.492486 8 H 2.896322 2.527808 3.705240 3.489183 3.170464 9 C 3.200276 3.025456 2.315617 2.878549 3.956628 10 H 3.489182 3.705242 2.527795 2.896306 4.092023 11 H 3.386189 3.811762 1.089070 2.140841 4.273638 12 H 2.140842 1.089070 3.811762 3.386190 2.468873 13 C 2.920370 2.558896 1.515120 2.516950 4.007639 14 H 3.843540 3.326179 2.145589 3.382385 4.925057 15 H 3.485440 3.278322 2.124791 2.988857 4.523931 16 C 2.516951 1.515121 2.558894 2.920373 3.490448 17 H 3.382379 2.145586 3.326165 3.843531 4.285440 18 H 2.988865 2.124790 3.278330 3.485457 3.844754 19 O 3.987411 3.029209 3.929574 4.373945 4.656136 20 O 4.373952 3.929588 3.029206 3.987407 5.233877 21 C 4.709738 3.863281 3.863271 4.709732 5.547490 22 H 4.900994 3.924125 3.924111 4.900988 5.836642 23 H 5.723521 4.879091 4.879081 5.723515 6.499557 6 7 8 9 10 6 H 0.000000 7 C 3.956617 0.000000 8 H 4.092017 1.077271 0.000000 9 C 3.492470 1.389219 2.212786 0.000000 10 H 3.170436 2.212787 2.689218 1.077271 0.000000 11 H 2.468872 3.766470 4.480006 2.719164 2.630924 12 H 4.273638 2.719183 2.630949 3.766485 4.480016 13 C 3.490447 3.205906 4.061182 2.848366 3.507549 14 H 4.285444 3.328176 4.335827 2.790765 3.526159 15 H 3.844749 4.284928 5.091231 3.897164 4.447349 16 C 4.007642 2.848360 3.507547 3.205901 4.061175 17 H 4.925046 2.790738 3.526137 3.328152 4.335802 18 H 4.523952 3.897158 4.447350 4.284925 5.091228 19 O 5.233864 1.392899 2.081975 2.264863 3.241708 20 O 4.656122 2.264862 3.241703 1.392896 2.081971 21 C 5.547477 2.263100 3.209003 2.263099 3.209004 22 H 5.836630 2.942363 3.937477 2.942361 3.937473 23 H 6.499542 3.065419 3.850488 3.065420 3.850492 11 12 13 14 15 11 H 0.000000 12 H 4.889401 0.000000 13 C 2.214524 3.538739 0.000000 14 H 2.487413 4.214362 1.095546 0.000000 15 H 2.574149 4.218139 1.098886 1.748731 0.000000 16 C 3.538737 2.214522 1.558177 2.211004 2.183153 17 H 4.214347 2.487413 2.211004 2.367071 2.909309 18 H 4.218151 2.574138 2.183152 2.909297 2.283824 19 O 4.623112 3.185589 3.617125 3.423716 4.672030 20 O 3.185573 4.623132 3.083233 2.507479 4.072427 21 C 4.285089 4.285109 3.438121 2.832702 4.434585 22 H 4.367408 4.367432 3.093298 2.350435 3.936938 23 H 5.194408 5.194428 4.506524 3.809168 5.474632 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098887 1.748735 0.000000 19 O 3.083215 2.507438 4.072403 0.000000 20 O 3.617130 3.423703 4.672034 2.295850 0.000000 21 C 3.438116 2.832680 4.434574 1.424434 1.424435 22 H 3.093296 2.350426 3.936928 2.073834 2.073836 23 H 4.506517 3.809146 5.474619 2.072091 2.072089 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.098001 1.800062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109649 0.703864 -0.726684 2 6 0 1.194052 1.364529 0.078221 3 6 0 1.194039 -1.364528 0.078253 4 6 0 2.109639 -0.703891 -0.726672 5 1 0 2.649323 1.244366 -1.501929 6 1 0 2.649300 -1.244414 -1.501911 7 6 0 -0.758508 0.694600 -0.970981 8 1 0 -0.506235 1.344589 -1.792190 9 6 0 -0.758510 -0.694619 -0.970965 10 1 0 -0.506232 -1.344629 -1.792156 11 1 0 1.088647 -2.444700 -0.012278 12 1 0 1.088675 2.444701 -0.012328 13 6 0 0.792325 -0.779072 1.416705 14 1 0 -0.181071 -1.183517 1.715280 15 1 0 1.507540 -1.141884 2.167961 16 6 0 0.792321 0.779105 1.416684 17 1 0 -0.181082 1.183555 1.715228 18 1 0 1.507525 1.141940 2.167939 19 8 0 -1.815855 1.147925 -0.185691 20 8 0 -1.815864 -1.147925 -0.185677 21 6 0 -2.404163 0.000007 0.418617 22 1 0 -2.200146 0.000014 1.498176 23 1 0 -3.487551 0.000007 0.240077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100717 1.0127376 0.9486756 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5328686482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000339 0.000038 0.000083 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0093 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 -0.000000318 0.000001184 0.000001667 2 6 0.000000398 -0.000002141 0.000000430 3 6 0.000000558 0.000001400 -0.000000622 4 6 -0.000000289 -0.000001132 0.000002583 5 1 -0.000000852 -0.000000201 -0.000000643 6 1 -0.000000671 0.000000160 -0.000000486 7 6 0.000002256 0.000001621 -0.000000922 8 1 0.000001171 0.000000383 0.000000713 9 6 0.000002578 -0.000000710 -0.000001707 10 1 0.000000929 -0.000000116 0.000000281 11 1 -0.000000171 0.000000113 -0.000001450 12 1 -0.000000294 -0.000000179 -0.000001817 13 6 -0.000000323 0.000000066 0.000001178 14 1 -0.000000927 -0.000001017 -0.000000449 15 1 0.000000277 -0.000000392 0.000000557 16 6 0.000000052 0.000000411 0.000000989 17 1 -0.000000682 0.000001029 0.000000118 18 1 -0.000000180 0.000000424 0.000000710 19 8 -0.000000943 0.000002589 -0.000000930 20 8 -0.000001913 -0.000003027 0.000001078 21 6 -0.000002768 -0.000000504 0.000000307 22 1 0.000001735 -0.000000060 -0.000001362 23 1 0.000000375 0.000000099 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003027 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002806 RMS 0.000000589 Search for a saddle point. Step number 8 out of a maximum of 138 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 --- -0.03859 0.00091 0.00106 0.00219 0.00481 Eigenvalues --- 0.00516 0.01369 0.01409 0.01474 0.01492 Eigenvalues --- 0.01785 0.01989 0.02302 0.02350 0.02529 Eigenvalues --- 0.02899 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05454 0.06143 0.06463 Eigenvalues --- 0.08226 0.08331 0.08879 0.09350 0.11188 Eigenvalues --- 0.11771 0.12156 0.12720 0.15487 0.16207 Eigenvalues --- 0.16908 0.18912 0.23050 0.23913 0.25532 Eigenvalues --- 0.26020 0.27571 0.28226 0.29806 0.30385 Eigenvalues --- 0.30981 0.32067 0.33295 0.33994 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38804 0.38922 Eigenvalues --- 0.40751 0.40990 0.43203 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56551 0.56455 0.17136 -0.17106 -0.15012 D63 R13 D54 D56 D33 1 0.14980 -0.13092 0.11630 -0.11589 0.10651 RFO step: Lambda0=1.022015805D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006095 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37590 0.00000 0.00000 -0.00002 -0.00002 4.37588 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R8 4.37588 0.00000 0.00000 0.00000 0.00000 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00001 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44168 0.00000 0.00000 -0.00048 -0.00048 4.44120 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44166 0.00000 0.00000 -0.00047 -0.00047 4.44119 R24 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A4 1.72736 0.00000 0.00000 -0.00001 -0.00001 1.72735 A5 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A6 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A7 1.73928 0.00000 0.00000 -0.00003 -0.00003 1.73924 A8 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A9 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A10 1.72736 0.00000 0.00000 -0.00001 -0.00001 1.72735 A11 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A12 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A13 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A14 1.63576 0.00000 0.00000 0.00002 0.00002 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A18 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A20 1.86430 0.00000 0.00000 0.00000 0.00000 1.86430 A21 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A22 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A23 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A24 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A25 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A26 1.54417 0.00000 0.00000 -0.00002 -0.00002 1.54414 A27 1.86553 0.00000 0.00000 0.00004 0.00004 1.86556 A28 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A29 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A32 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15577 0.00000 0.00000 -0.00008 -0.00008 2.15569 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A40 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A41 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15578 0.00000 0.00000 -0.00009 -0.00009 2.15569 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05538 0.00000 0.00000 0.00014 0.00014 1.05552 A54 1.82376 0.00000 0.00000 0.00019 0.00019 1.82395 A55 1.82374 0.00000 0.00000 0.00021 0.00021 1.82395 D1 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13882 D2 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D3 0.60092 0.00000 0.00000 0.00001 0.00001 0.60093 D4 1.76000 0.00000 0.00000 -0.00006 -0.00006 1.75994 D5 -0.09752 0.00000 0.00000 -0.00002 -0.00002 -0.09754 D6 -2.78345 0.00000 0.00000 -0.00004 -0.00004 -2.78349 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90003 D9 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.25623 0.00000 0.00000 0.00001 0.00001 -1.25622 D12 0.98650 0.00000 0.00000 0.00001 0.00001 0.98651 D13 3.02076 0.00000 0.00000 0.00003 0.00003 3.02080 D14 0.87103 0.00000 0.00000 0.00000 0.00000 0.87103 D15 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D16 -1.13516 0.00000 0.00000 0.00001 0.00001 -1.13514 D17 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D18 -1.13275 0.00000 0.00000 0.00001 0.00001 -1.13274 D19 0.90151 0.00000 0.00000 0.00003 0.00003 0.90154 D20 -0.56919 0.00000 0.00000 -0.00002 -0.00002 -0.56921 D21 -2.75001 0.00000 0.00000 -0.00003 -0.00003 -2.75004 D22 1.53599 0.00000 0.00000 -0.00003 -0.00003 1.53597 D23 1.22221 0.00000 0.00000 -0.00002 -0.00002 1.22219 D24 -0.95861 0.00000 0.00000 -0.00002 -0.00002 -0.95864 D25 -2.95579 0.00000 0.00000 -0.00002 -0.00002 -2.95581 D26 3.01204 0.00000 0.00000 -0.00004 -0.00004 3.01201 D27 0.83123 0.00000 0.00000 -0.00004 -0.00004 0.83118 D28 -1.16595 0.00000 0.00000 -0.00004 -0.00004 -1.16600 D29 1.13882 0.00000 0.00000 0.00000 0.00000 1.13882 D30 -1.75999 0.00000 0.00000 0.00005 0.00005 -1.75994 D31 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D32 0.09752 0.00000 0.00000 0.00001 0.00001 0.09754 D33 -0.60092 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D34 2.78345 0.00000 0.00000 0.00004 0.00004 2.78349 D35 -0.98651 0.00000 0.00000 0.00000 0.00000 -0.98651 D36 1.25623 0.00000 0.00000 0.00000 0.00000 1.25622 D37 -3.02077 0.00000 0.00000 -0.00002 -0.00002 -3.02079 D38 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D39 -0.87103 0.00000 0.00000 0.00001 0.00001 -0.87102 D40 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13515 D41 1.13275 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90770 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D44 2.75003 0.00000 0.00000 0.00001 0.00001 2.75004 D45 -1.53597 0.00000 0.00000 0.00001 0.00001 -1.53597 D46 0.56922 0.00000 0.00000 0.00000 0.00000 0.56922 D47 0.95863 0.00000 0.00000 0.00001 0.00001 0.95864 D48 2.95581 0.00000 0.00000 0.00001 0.00001 2.95581 D49 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D50 -0.83120 0.00000 0.00000 0.00002 0.00002 -0.83118 D51 1.16597 0.00000 0.00000 0.00002 0.00002 1.16600 D52 -3.01202 0.00000 0.00000 0.00002 0.00002 -3.01201 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76579 D55 2.00971 0.00000 0.00000 0.00004 0.00004 2.00975 D56 1.76583 0.00000 0.00000 -0.00004 -0.00004 1.76579 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D59 -2.00970 0.00000 0.00000 -0.00005 -0.00005 -2.00975 D60 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50764 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.91018 0.00000 0.00000 0.00015 0.00015 -1.91003 D63 2.69561 0.00000 0.00000 0.00017 0.00017 2.69577 D64 0.09873 0.00000 0.00000 0.00017 0.00017 0.09890 D65 1.91017 0.00000 0.00000 -0.00014 -0.00014 1.91003 D66 -0.09875 0.00000 0.00000 -0.00015 -0.00015 -0.09890 D67 -2.69562 0.00000 0.00000 -0.00015 -0.00015 -2.69577 D68 -1.77124 0.00000 0.00000 -0.00001 -0.00001 -1.77125 D69 2.49224 0.00000 0.00000 -0.00001 -0.00001 2.49223 D70 0.42032 0.00000 0.00000 -0.00001 -0.00001 0.42031 D71 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D72 2.15997 0.00000 0.00000 0.00002 0.00002 2.15999 D73 -2.08920 0.00000 0.00000 0.00002 0.00002 -2.08918 D74 -2.16001 0.00000 0.00000 0.00001 0.00001 -2.15999 D75 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D76 2.03399 0.00000 0.00000 0.00002 0.00002 2.03401 D77 2.08917 0.00000 0.00000 0.00001 0.00001 2.08918 D78 -2.03403 0.00000 0.00000 0.00001 0.00001 -2.03401 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -0.45440 0.00000 0.00000 -0.00001 -0.00001 -0.45442 D81 1.26761 0.00000 0.00000 0.00015 0.00015 1.26776 D82 1.77126 0.00000 0.00000 -0.00001 -0.00001 1.77125 D83 -0.42029 0.00000 0.00000 -0.00002 -0.00002 -0.42031 D84 -2.49221 0.00000 0.00000 -0.00001 -0.00001 -2.49223 D85 0.45439 0.00000 0.00000 0.00003 0.00003 0.45442 D86 -1.26765 0.00000 0.00000 -0.00011 -0.00011 -1.26776 D87 -0.15809 0.00000 0.00000 -0.00027 -0.00027 -0.15835 D88 1.92752 0.00000 0.00000 -0.00028 -0.00028 1.92724 D89 -2.24061 0.00000 0.00000 -0.00026 -0.00026 -2.24088 D90 0.15809 0.00000 0.00000 0.00026 0.00026 0.15835 D91 -1.92751 0.00000 0.00000 0.00027 0.00027 -1.92724 D92 2.24062 0.00000 0.00000 0.00025 0.00025 2.24087 D93 -1.57635 0.00000 0.00000 -0.00010 -0.00010 -1.57645 D94 -0.48243 0.00000 0.00000 0.00010 0.00010 -0.48233 D95 0.48244 0.00000 0.00000 -0.00012 -0.00012 0.48233 D96 1.57636 0.00000 0.00000 0.00009 0.00009 1.57645 D97 2.59464 0.00000 0.00000 -0.00011 -0.00011 2.59453 D98 -2.59463 0.00000 0.00000 0.00010 0.00010 -2.59453 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.009867D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3504 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3504 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.454 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2859 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9704 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2222 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2508 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6532 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7215 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5326 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9704 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.222 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2508 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6525 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7221 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5328 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.454 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2859 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4745 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8163 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8864 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1121 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2783 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9927 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8163 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4742 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8868 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1121 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9927 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.2781 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4923 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6855 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7305 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.669 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6646 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2794 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5166 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7306 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.492 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6854 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6647 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2793 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6693 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5172 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8831 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8832 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3909 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.887 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8871 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7872 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0598 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.469 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.4937 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4928 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2487 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6772 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4303 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8408 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4801 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1615 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1624 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.977 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5223 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0771 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9064 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4056 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0396 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5989 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9018 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6529 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6124 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.564 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0059 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0272 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9244 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3544 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5774 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6258 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8042 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2496 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.84 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6772 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4302 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4802 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5227 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9765 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0777 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4057 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9064 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0394 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9015 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5992 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6534 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5653 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0048 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6137 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9253 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3552 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0264 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6245 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8054 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5762 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1741 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1478 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1746 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0004 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6777 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1471 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6787 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0006 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.445 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4469 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6569 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4444 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6578 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4477 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4843 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.7946 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0825 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0009 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7573 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7023 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7593 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0011 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5393 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7007 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5411 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0008 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0354 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6287 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4858 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.081 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.7932 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0348 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.6308 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0577 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) 110.4386 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) -128.3777 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.058 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) -110.4382 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) 128.3782 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) -90.3181 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) -27.6414 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) 27.642 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) 90.3187 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6619 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118319 0.704275 -0.656964 2 6 0 1.175929 1.364665 0.116635 3 6 0 1.176309 -1.364392 0.116177 4 6 0 2.118512 -0.703480 -0.657204 5 1 0 2.683823 1.244994 -1.413418 6 1 0 2.684160 -1.243786 -1.413846 7 6 0 -0.739935 0.694658 -0.998119 8 1 0 -0.460128 1.344833 -1.810211 9 6 0 -0.739736 -0.694561 -0.998352 10 1 0 -0.459737 -1.344385 -1.810659 11 1 0 1.074196 -2.444562 0.021941 12 1 0 1.073518 2.444839 0.022768 13 6 0 0.729476 -0.779238 1.440384 14 1 0 -0.253402 -1.183872 1.705797 15 1 0 1.418928 -1.142089 2.215333 16 6 0 0.729247 0.778939 1.440641 17 1 0 -0.253754 1.183199 1.706168 18 1 0 1.418583 1.141736 2.215719 19 8 0 -1.823300 1.147693 -0.248955 20 8 0 -1.822977 -1.148157 -0.249353 21 6 0 -2.431542 -0.000418 0.334906 22 1 0 -2.264151 -0.000582 1.420746 23 1 0 -3.508273 -0.000535 0.119829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386604 0.000000 3 C 2.400940 2.729057 0.000000 4 C 1.407755 2.400940 1.386604 0.000000 5 H 1.088299 2.151541 3.379520 2.165176 0.000000 6 H 2.165176 3.379519 2.151541 1.088299 2.488780 7 C 2.878558 2.315626 3.025448 3.200271 3.492486 8 H 2.896322 2.527808 3.705240 3.489183 3.170464 9 C 3.200276 3.025456 2.315617 2.878549 3.956628 10 H 3.489182 3.705242 2.527795 2.896306 4.092023 11 H 3.386189 3.811762 1.089070 2.140841 4.273638 12 H 2.140842 1.089070 3.811762 3.386190 2.468873 13 C 2.920370 2.558896 1.515120 2.516950 4.007639 14 H 3.843540 3.326179 2.145589 3.382385 4.925057 15 H 3.485440 3.278322 2.124791 2.988857 4.523931 16 C 2.516951 1.515121 2.558894 2.920373 3.490448 17 H 3.382379 2.145586 3.326165 3.843531 4.285440 18 H 2.988865 2.124790 3.278330 3.485457 3.844754 19 O 3.987411 3.029209 3.929574 4.373945 4.656136 20 O 4.373952 3.929588 3.029206 3.987407 5.233877 21 C 4.709738 3.863281 3.863271 4.709732 5.547490 22 H 4.900994 3.924125 3.924111 4.900988 5.836642 23 H 5.723521 4.879091 4.879081 5.723515 6.499557 6 7 8 9 10 6 H 0.000000 7 C 3.956617 0.000000 8 H 4.092017 1.077271 0.000000 9 C 3.492470 1.389219 2.212786 0.000000 10 H 3.170436 2.212787 2.689218 1.077271 0.000000 11 H 2.468872 3.766470 4.480006 2.719164 2.630924 12 H 4.273638 2.719183 2.630949 3.766485 4.480016 13 C 3.490447 3.205906 4.061182 2.848366 3.507549 14 H 4.285444 3.328176 4.335827 2.790765 3.526159 15 H 3.844749 4.284928 5.091231 3.897164 4.447349 16 C 4.007642 2.848360 3.507547 3.205901 4.061175 17 H 4.925046 2.790738 3.526137 3.328152 4.335802 18 H 4.523952 3.897158 4.447350 4.284925 5.091228 19 O 5.233864 1.392899 2.081975 2.264863 3.241708 20 O 4.656122 2.264862 3.241703 1.392896 2.081971 21 C 5.547477 2.263100 3.209003 2.263099 3.209004 22 H 5.836630 2.942363 3.937477 2.942361 3.937473 23 H 6.499542 3.065419 3.850488 3.065420 3.850492 11 12 13 14 15 11 H 0.000000 12 H 4.889401 0.000000 13 C 2.214524 3.538739 0.000000 14 H 2.487413 4.214362 1.095546 0.000000 15 H 2.574149 4.218139 1.098886 1.748731 0.000000 16 C 3.538737 2.214522 1.558177 2.211004 2.183153 17 H 4.214347 2.487413 2.211004 2.367071 2.909309 18 H 4.218151 2.574138 2.183152 2.909297 2.283824 19 O 4.623112 3.185589 3.617125 3.423716 4.672030 20 O 3.185573 4.623132 3.083233 2.507479 4.072427 21 C 4.285089 4.285109 3.438121 2.832702 4.434585 22 H 4.367408 4.367432 3.093298 2.350435 3.936938 23 H 5.194408 5.194428 4.506524 3.809168 5.474632 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098887 1.748735 0.000000 19 O 3.083215 2.507438 4.072403 0.000000 20 O 3.617130 3.423703 4.672034 2.295850 0.000000 21 C 3.438116 2.832680 4.434574 1.424434 1.424435 22 H 3.093296 2.350426 3.936928 2.073834 2.073836 23 H 4.506517 3.809146 5.474619 2.072091 2.072089 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.098001 1.800062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109649 0.703864 -0.726684 2 6 0 1.194052 1.364529 0.078221 3 6 0 1.194039 -1.364528 0.078253 4 6 0 2.109639 -0.703891 -0.726672 5 1 0 2.649323 1.244366 -1.501929 6 1 0 2.649300 -1.244414 -1.501911 7 6 0 -0.758508 0.694600 -0.970981 8 1 0 -0.506235 1.344589 -1.792190 9 6 0 -0.758510 -0.694619 -0.970965 10 1 0 -0.506232 -1.344629 -1.792156 11 1 0 1.088647 -2.444700 -0.012278 12 1 0 1.088675 2.444701 -0.012328 13 6 0 0.792325 -0.779072 1.416705 14 1 0 -0.181071 -1.183517 1.715280 15 1 0 1.507540 -1.141884 2.167961 16 6 0 0.792321 0.779105 1.416684 17 1 0 -0.181082 1.183555 1.715228 18 1 0 1.507525 1.141940 2.167939 19 8 0 -1.815855 1.147925 -0.185691 20 8 0 -1.815864 -1.147925 -0.185677 21 6 0 -2.404163 0.000007 0.418617 22 1 0 -2.200146 0.000014 1.498176 23 1 0 -3.487551 0.000007 0.240077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100717 1.0127376 0.9486756 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S -0.00009 0.00006 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00106 -0.00050 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-0.00001 187 2S -0.00585 0.00420 -0.00312 -0.03002 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00219 -0.02178 -0.00266 0.00434 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42802 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42490 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08853 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08273 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00487 0.00000 0.09573 187 2S -0.00105 0.01599 0.00408 0.00000 0.05686 188 23 H 1S -0.00189 0.03334 0.09739 0.00000 0.00386 189 2S -0.00112 0.01682 0.05688 0.00000 0.00315 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06206 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 187 2S 0.03017 0.00184 0.00000 0.02577 -0.00569 188 23 H 1S 0.03985 0.04872 0.00000 0.00026 0.00896 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19876 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04733 0.11454 0.16574 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68315 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20203 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59619 22 3PX 0.32768 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61236 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74795 50 2PZ 0.68315 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20203 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75709 69 2PZ 0.65430 70 3S 0.49498 71 3PX 0.25387 72 3PY 0.17399 73 3PZ 0.26762 74 4XX -0.00743 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75709 86 2PZ 0.65429 87 3S 0.49498 88 3PX 0.25386 89 3PY 0.17399 90 3PZ 0.26762 91 4XX -0.00743 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58934 109 3PX 0.33283 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58934 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52121 148 3PY 0.55960 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93696 159 2PY 0.96356 160 2PZ 1.01237 161 3S 1.00625 162 3PX 0.52121 163 3PY 0.55960 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73000 174 2PY 0.53059 175 2PZ 0.72494 176 3S 0.45533 177 3PX 0.24763 178 3PY 0.09849 179 3PZ 0.23702 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54161 187 2S 0.31783 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906229 0.553421 -0.043944 0.509927 0.367130 -0.051751 2 C 0.553421 4.999265 -0.022710 -0.043943 -0.052127 0.006077 3 C -0.043944 -0.022710 4.999268 0.553420 0.006077 -0.052127 4 C 0.509927 -0.043943 0.553420 4.906232 -0.051751 0.367131 5 H 0.367130 -0.052127 0.006077 -0.051751 0.624220 -0.007408 6 H -0.051751 0.006077 -0.052127 0.367131 -0.007408 0.624219 7 C -0.016894 0.109656 -0.006324 -0.022835 0.000631 -0.000074 8 H -0.004214 -0.018627 0.001041 0.002106 0.000298 0.000020 9 C -0.022834 -0.006324 0.109656 -0.016895 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018627 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042416 -0.000145 -0.007995 12 H -0.042416 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031230 -0.033024 0.374477 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033815 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039435 -0.005863 -0.000001 -0.000050 16 C -0.023519 0.374477 -0.033023 -0.031231 0.005698 -0.000156 17 H 0.003493 -0.033816 0.001388 0.001074 -0.000199 0.000017 18 H -0.005863 -0.039434 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000580 -0.010796 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000388 -0.010797 0.000580 0.000001 -0.000014 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016894 -0.004214 -0.022834 0.002106 0.007379 -0.042416 2 C 0.109656 -0.018627 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109656 -0.018627 0.361913 0.000137 4 C -0.022835 0.002106 -0.016895 -0.004214 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923717 0.381030 0.490225 -0.042178 0.001100 -0.008902 8 H 0.381030 0.540699 -0.042179 -0.000191 -0.000034 -0.000380 9 C 0.490225 -0.042179 4.923716 0.381030 -0.008902 0.001099 10 H -0.042178 -0.000191 0.381030 0.540699 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008902 -0.000380 0.613634 -0.000004 12 H -0.008902 -0.000380 0.001099 -0.000034 -0.000004 0.613634 13 C -0.014421 0.000286 -0.004120 0.000461 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010508 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014420 0.000286 0.005215 -0.051200 17 H -0.010509 0.000522 0.000553 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230645 -0.036732 -0.039175 0.002500 -0.000011 0.000523 20 O -0.039175 0.002500 0.230646 -0.036733 0.000523 -0.000011 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.004887 -0.000394 0.004887 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001074 0.001688 -0.023519 0.003493 -0.005863 2 C -0.033024 0.001389 0.002384 0.374477 -0.033816 -0.039434 3 C 0.374477 -0.033815 -0.039435 -0.033023 0.001388 0.002384 4 C -0.023519 0.003493 -0.005863 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014421 0.000553 0.000341 -0.004120 -0.010509 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004120 -0.010508 0.002064 -0.014420 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000666 -0.000656 13 C 5.060583 0.352747 0.375820 0.333678 -0.027674 -0.034061 14 H 0.352747 0.605943 -0.042569 -0.027675 -0.012411 0.004405 15 H 0.375820 -0.042569 0.602095 -0.034061 0.004405 -0.012447 16 C 0.333678 -0.027675 -0.034061 5.060586 0.352746 0.375820 17 H -0.027674 -0.012411 0.004405 0.352746 0.605942 -0.042569 18 H -0.034061 0.004405 -0.012447 0.375820 -0.042569 0.602096 19 O 0.000320 0.000124 -0.000028 -0.004499 0.013081 0.000029 20 O -0.004498 0.013080 0.000029 0.000320 0.000124 -0.000028 21 C -0.000447 -0.000292 -0.000014 -0.000447 -0.000292 -0.000014 22 H 0.000522 -0.001803 0.000088 0.000522 -0.001803 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 C -0.010796 -0.000388 0.000261 0.000714 -0.000074 3 C -0.000388 -0.010797 0.000261 0.000714 -0.000074 4 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230645 -0.039175 -0.058175 0.004887 0.003982 8 H -0.036732 0.002500 0.005649 -0.000394 0.000081 9 C -0.039175 0.230646 -0.058175 0.004887 0.003982 10 H 0.002500 -0.036733 0.005649 -0.000394 0.000081 11 H -0.000011 0.000523 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000320 -0.004498 -0.000447 0.000522 0.000065 14 H 0.000124 0.013080 -0.000292 -0.001803 0.000259 15 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 16 C -0.004499 0.000320 -0.000447 0.000522 0.000065 17 H 0.013081 0.000124 -0.000292 -0.001803 0.000259 18 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 19 O 8.190567 -0.042485 0.255654 -0.050938 -0.035475 20 O -0.042485 8.190566 0.255654 -0.050937 -0.035475 21 C 0.255654 0.255654 4.669058 0.360626 0.366220 22 H -0.050938 -0.050937 0.360626 0.665517 -0.072755 23 H -0.035475 -0.035475 0.366220 -0.072755 0.618321 Mulliken charges: 1 1 C -0.110654 2 C -0.149470 3 C -0.149472 4 C -0.110654 5 H 0.115827 6 H 0.115827 7 C 0.074774 8 H 0.168163 9 C 0.074775 10 H 0.168164 11 H 0.122804 12 H 0.122804 13 C -0.285524 14 H 0.146539 15 H 0.146378 16 C -0.285525 17 H 0.146540 18 H 0.146377 19 O -0.473958 20 O -0.473958 21 C 0.199154 22 H 0.140561 23 H 0.150528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005172 2 C -0.026666 3 C -0.026667 4 C 0.005173 7 C 0.242938 9 C 0.242938 13 C 0.007393 16 C 0.007392 19 O -0.473958 20 O -0.473958 21 C 0.490243 Electronic spatial extent (au): = 1462.8822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5920 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3333 YYY= -0.0001 ZZZ= -4.5892 XYY= 4.5858 XXY= 0.0002 XXZ= 2.3228 XZZ= -4.2931 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3580 YYYY= -454.0213 ZZZZ= -400.8059 XXXY= -0.0002 XXXZ= -25.2432 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 1.4208 ZZZY= -0.0003 XXYY= -270.3081 XXZZ= -230.4604 YYZZ= -137.0168 XXYZ= 0.0002 YYXZ= -2.4751 ZZXY= 0.0000 N-N= 6.505328686482D+02 E-N=-2.466034292982D+03 KE= 4.958567209963D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026207 2 O -19.176831 29.026295 3 O -10.292298 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765909 1.721690 16 O -0.733695 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895230 19 O -0.614530 1.756564 20 O -0.603988 1.457182 21 O -0.584675 1.408521 22 O -0.532373 1.336096 23 O -0.511536 1.178832 24 O -0.494177 0.996018 25 O -0.470195 1.352495 26 O -0.446713 1.573907 27 O -0.443552 1.142773 28 O -0.441051 1.573989 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389633 1.719188 32 O -0.384146 1.292274 33 O -0.373286 1.574921 34 O -0.355257 2.366903 35 O -0.348815 1.413641 36 O -0.328580 1.796851 37 O -0.319424 1.470112 38 O -0.317078 1.391307 39 O -0.286258 1.368466 40 O -0.198004 1.279521 41 O -0.185597 1.798744 42 V -0.006986 1.479530 43 V 0.010187 1.673707 44 V 0.083784 0.940032 45 V 0.112324 0.984455 46 V 0.119131 1.770412 47 V 0.122473 1.842683 48 V 0.123160 1.000005 49 V 0.135170 1.073443 50 V 0.144245 1.535427 51 V 0.145259 1.041206 52 V 0.163940 1.653320 53 V 0.171443 1.388441 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197768 2.353258 57 V 0.203002 1.219673 58 V 0.228870 1.314616 59 V 0.236119 1.143556 60 V 0.242718 1.412513 61 V 0.249117 1.439816 62 V 0.304390 1.683469 63 V 0.313626 1.479594 64 V 0.326618 1.752231 65 V 0.370135 2.525698 66 V 0.432160 1.929595 67 V 0.473979 1.814285 68 V 0.477973 1.842652 69 V 0.491399 1.616002 70 V 0.508302 2.036338 71 V 0.523168 2.095560 72 V 0.546530 2.522653 73 V 0.547873 1.755776 74 V 0.548669 2.108148 75 V 0.568904 2.371510 76 V 0.579347 2.171885 77 V 0.607436 2.323839 78 V 0.613355 1.950980 79 V 0.618228 1.942449 80 V 0.636306 2.358895 81 V 0.663090 2.521670 82 V 0.678634 2.532032 83 V 0.712831 2.399501 84 V 0.722928 2.418495 85 V 0.740943 2.512539 86 V 0.751901 2.579597 87 V 0.775360 2.174416 88 V 0.795752 2.393723 89 V 0.798774 2.614826 90 V 0.810696 2.533175 91 V 0.828476 2.500808 92 V 0.842089 2.285703 93 V 0.854433 2.766061 94 V 0.864506 2.706419 95 V 0.880608 2.597123 96 V 0.884454 2.489094 97 V 0.885198 2.710980 98 V 0.887090 2.868344 99 V 0.898055 2.577259 100 V 0.913839 2.700582 101 V 0.937169 2.656015 102 V 0.940299 2.589385 103 V 0.951231 2.714959 104 V 1.007937 2.256275 105 V 1.014394 2.336107 106 V 1.022960 2.836236 107 V 1.027239 2.465134 108 V 1.092085 3.076108 109 V 1.099201 2.654249 110 V 1.114147 2.823433 111 V 1.149210 2.615997 112 V 1.151854 2.999964 113 V 1.189446 2.470873 114 V 1.204050 2.548118 115 V 1.251270 2.394750 116 V 1.264398 2.522639 117 V 1.367270 2.620173 118 V 1.370442 2.851782 119 V 1.398334 2.557570 120 V 1.427078 2.655338 121 V 1.432161 2.569734 122 V 1.438591 2.643694 123 V 1.475740 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585283 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867818 129 V 1.720437 2.847516 130 V 1.723417 2.956253 131 V 1.758456 2.890048 132 V 1.770893 3.084047 133 V 1.794192 3.089685 134 V 1.860012 3.080350 135 V 1.877775 3.223076 136 V 1.885339 3.369061 137 V 1.908418 3.243896 138 V 1.935611 3.247699 139 V 1.958246 3.419528 140 V 1.976516 3.549591 141 V 1.978374 3.699336 142 V 1.981021 3.551641 143 V 2.000540 3.502518 144 V 2.019371 3.666314 145 V 2.041582 3.521361 146 V 2.088895 3.490919 147 V 2.120236 3.689743 148 V 2.140819 3.517850 149 V 2.160226 3.640697 150 V 2.230106 3.505945 151 V 2.254876 3.549622 152 V 2.262029 3.557643 153 V 2.279881 3.600170 154 V 2.291941 3.680059 155 V 2.309598 3.817638 156 V 2.318543 3.601891 157 V 2.371181 3.779163 158 V 2.401510 3.844975 159 V 2.434366 3.875127 160 V 2.448092 3.771404 161 V 2.451438 3.854171 162 V 2.484077 3.927509 163 V 2.522269 3.909302 164 V 2.545385 4.007292 165 V 2.598902 4.362549 166 V 2.627404 4.427864 167 V 2.645179 4.262194 168 V 2.675689 4.223215 169 V 2.692960 4.304456 170 V 2.694418 4.369072 171 V 2.736157 4.291620 172 V 2.765935 4.303068 173 V 2.803889 4.577625 174 V 2.866863 4.485894 175 V 2.879939 4.651899 176 V 2.944566 4.768117 177 V 3.105771 4.916568 178 V 3.131193 4.838743 179 V 4.006239 10.862522 180 V 4.105768 10.794566 181 V 4.127666 10.147708 182 V 4.252017 10.394691 183 V 4.268091 10.250130 184 V 4.362063 10.479353 185 V 4.370177 10.258838 186 V 4.448572 10.340543 187 V 4.489349 10.367747 188 V 4.649656 10.705343 189 V 4.874517 11.552592 Total kinetic energy from orbitals= 4.958567209963D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RB3LYP|6-31G(d)|C9H12O2|RLJ15|01-No v-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,2.1183187828,0.7042747203,-0.6569640193|C,1.1759291673,1.3646649997 ,0.1166353503|C,1.1763092463,-1.3643923634,0.1161774899|C,2.118512245, -0.703480013,-0.657204091|H,2.6838230405,1.2449941849,-1.4134176985|H, 2.6841597062,-1.2437861873,-1.4138459237|C,-0.7399349761,0.6946579127, -0.998119444|H,-0.4601279687,1.3448334135,-1.8102108577|C,-0.73973592, -0.6945608904,-0.9983523716|H,-0.4597369063,-1.3443847868,-1.810658876 3|H,1.0741958531,-2.444562192,0.0219412351|H,1.0735183715,2.4448387469 ,0.0227675384|C,0.7294757601,-0.7792379332,1.4403838727|H,-0.253402019 2,-1.1838724042,1.7057966287|H,1.4189283026,-1.1420887486,2.215332902| C,0.7292472606,0.7789393275,1.4406410791|H,-0.2537536814,1.1831990224, 1.7061683773|H,1.4185834474,1.1417356198,2.2157193902|O,-1.8233000855, 1.14769285,-0.2489554845|O,-1.8229767246,-1.1481569754,-0.2493527276|C ,-2.4315421383,-0.0004180762,0.3349055472|H,-2.2641511015,-0.000581572 1,1.420745995|H,-3.508272662,-0.000534655,0.1198290882||Version=EM64W- G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.061e-009|RMSF=1.155e-006|Di pole=-0.111192,0.0000012,-0.1023727|Quadrupole=-1.046933,-1.3272675,2. 3742005,0.0003941,-2.0473796,-0.00092|PG=C01 [X(C9H12O2)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 21 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 14:39:27 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1183187828,0.7042747203,-0.6569640193 C,0,1.1759291673,1.3646649997,0.1166353503 C,0,1.1763092463,-1.3643923634,0.1161774899 C,0,2.118512245,-0.703480013,-0.657204091 H,0,2.6838230405,1.2449941849,-1.4134176985 H,0,2.6841597062,-1.2437861873,-1.4138459237 C,0,-0.7399349761,0.6946579127,-0.998119444 H,0,-0.4601279687,1.3448334135,-1.8102108577 C,0,-0.73973592,-0.6945608904,-0.9983523716 H,0,-0.4597369063,-1.3443847868,-1.8106588763 H,0,1.0741958531,-2.444562192,0.0219412351 H,0,1.0735183715,2.4448387469,0.0227675384 C,0,0.7294757601,-0.7792379332,1.4403838727 H,0,-0.2534020192,-1.1838724042,1.7057966287 H,0,1.4189283026,-1.1420887486,2.215332902 C,0,0.7292472606,0.7789393275,1.4406410791 H,0,-0.2537536814,1.1831990224,1.7061683773 H,0,1.4185834474,1.1417356198,2.2157193902 O,0,-1.8233000855,1.14769285,-0.2489554845 O,0,-1.8229767246,-1.1481569754,-0.2493527276 C,0,-2.4315421383,-0.0004180762,0.3349055472 H,0,-2.2641511015,-0.0005815721,1.420745995 H,0,-3.508272662,-0.000534655,0.1198290882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3504 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3504 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.454 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2859 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9704 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2222 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2508 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6532 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7215 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5326 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9704 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.222 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2508 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6525 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7221 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5328 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.454 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7792 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2859 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4745 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8163 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.8864 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1121 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2783 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9927 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8163 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4742 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.8868 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1121 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9927 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.2781 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4923 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6855 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7305 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.669 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6646 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2794 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5166 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7306 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.492 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6854 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6647 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2793 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6693 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5172 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 106.8831 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8832 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3909 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.887 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8871 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7872 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0598 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.469 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.4937 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4928 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2487 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6772 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4303 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8408 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4801 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1615 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1624 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.977 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5223 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0771 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9064 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4056 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0396 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5989 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9018 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.6529 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6124 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.564 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0059 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0272 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9244 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3544 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5774 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6258 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8042 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2496 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.84 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6772 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5876 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4302 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4802 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5227 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9765 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.0777 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4057 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9064 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.0394 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9015 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5992 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.6534 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5653 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0048 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6137 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9253 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3552 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0264 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6245 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8054 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5762 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1741 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 115.1478 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1746 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0004 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -143.6777 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.1471 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6787 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0006 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -109.445 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 154.4469 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 5.6569 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 109.4444 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -5.6578 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -154.4477 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4843 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.7946 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.0825 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0009 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7573 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7023 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7593 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0011 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5393 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7007 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5411 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0008 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0354 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.6287 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4858 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.081 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.7932 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0348 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.6308 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -9.0577 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) 110.4386 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) -128.3777 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.058 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) -110.4382 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) 128.3782 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) -90.3181 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -27.6414 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) 27.642 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 90.3187 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6619 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6614 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 2.118319 0.704275 -0.656964 2 6 0 1.175929 1.364665 0.116635 3 6 0 1.176309 -1.364392 0.116177 4 6 0 2.118512 -0.703480 -0.657204 5 1 0 2.683823 1.244994 -1.413418 6 1 0 2.684160 -1.243786 -1.413846 7 6 0 -0.739935 0.694658 -0.998119 8 1 0 -0.460128 1.344833 -1.810211 9 6 0 -0.739736 -0.694561 -0.998352 10 1 0 -0.459737 -1.344385 -1.810659 11 1 0 1.074196 -2.444562 0.021941 12 1 0 1.073518 2.444839 0.022768 13 6 0 0.729476 -0.779238 1.440384 14 1 0 -0.253402 -1.183872 1.705797 15 1 0 1.418928 -1.142089 2.215333 16 6 0 0.729247 0.778939 1.440641 17 1 0 -0.253754 1.183199 1.706168 18 1 0 1.418583 1.141736 2.215719 19 8 0 -1.823300 1.147693 -0.248955 20 8 0 -1.822977 -1.148157 -0.249353 21 6 0 -2.431542 -0.000418 0.334906 22 1 0 -2.264151 -0.000582 1.420746 23 1 0 -3.508273 -0.000535 0.119829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386604 0.000000 3 C 2.400940 2.729057 0.000000 4 C 1.407755 2.400940 1.386604 0.000000 5 H 1.088299 2.151541 3.379520 2.165176 0.000000 6 H 2.165176 3.379519 2.151541 1.088299 2.488780 7 C 2.878558 2.315626 3.025448 3.200271 3.492486 8 H 2.896322 2.527808 3.705240 3.489183 3.170464 9 C 3.200276 3.025456 2.315617 2.878549 3.956628 10 H 3.489182 3.705242 2.527795 2.896306 4.092023 11 H 3.386189 3.811762 1.089070 2.140841 4.273638 12 H 2.140842 1.089070 3.811762 3.386190 2.468873 13 C 2.920370 2.558896 1.515120 2.516950 4.007639 14 H 3.843540 3.326179 2.145589 3.382385 4.925057 15 H 3.485440 3.278322 2.124791 2.988857 4.523931 16 C 2.516951 1.515121 2.558894 2.920373 3.490448 17 H 3.382379 2.145586 3.326165 3.843531 4.285440 18 H 2.988865 2.124790 3.278330 3.485457 3.844754 19 O 3.987411 3.029209 3.929574 4.373945 4.656136 20 O 4.373952 3.929588 3.029206 3.987407 5.233877 21 C 4.709738 3.863281 3.863271 4.709732 5.547490 22 H 4.900994 3.924125 3.924111 4.900988 5.836642 23 H 5.723521 4.879091 4.879081 5.723515 6.499557 6 7 8 9 10 6 H 0.000000 7 C 3.956617 0.000000 8 H 4.092017 1.077271 0.000000 9 C 3.492470 1.389219 2.212786 0.000000 10 H 3.170436 2.212787 2.689218 1.077271 0.000000 11 H 2.468872 3.766470 4.480006 2.719164 2.630924 12 H 4.273638 2.719183 2.630949 3.766485 4.480016 13 C 3.490447 3.205906 4.061182 2.848366 3.507549 14 H 4.285444 3.328176 4.335827 2.790765 3.526159 15 H 3.844749 4.284928 5.091231 3.897164 4.447349 16 C 4.007642 2.848360 3.507547 3.205901 4.061175 17 H 4.925046 2.790738 3.526137 3.328152 4.335802 18 H 4.523952 3.897158 4.447350 4.284925 5.091228 19 O 5.233864 1.392899 2.081975 2.264863 3.241708 20 O 4.656122 2.264862 3.241703 1.392896 2.081971 21 C 5.547477 2.263100 3.209003 2.263099 3.209004 22 H 5.836630 2.942363 3.937477 2.942361 3.937473 23 H 6.499542 3.065419 3.850488 3.065420 3.850492 11 12 13 14 15 11 H 0.000000 12 H 4.889401 0.000000 13 C 2.214524 3.538739 0.000000 14 H 2.487413 4.214362 1.095546 0.000000 15 H 2.574149 4.218139 1.098886 1.748731 0.000000 16 C 3.538737 2.214522 1.558177 2.211004 2.183153 17 H 4.214347 2.487413 2.211004 2.367071 2.909309 18 H 4.218151 2.574138 2.183152 2.909297 2.283824 19 O 4.623112 3.185589 3.617125 3.423716 4.672030 20 O 3.185573 4.623132 3.083233 2.507479 4.072427 21 C 4.285089 4.285109 3.438121 2.832702 4.434585 22 H 4.367408 4.367432 3.093298 2.350435 3.936938 23 H 5.194408 5.194428 4.506524 3.809168 5.474632 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098887 1.748735 0.000000 19 O 3.083215 2.507438 4.072403 0.000000 20 O 3.617130 3.423703 4.672034 2.295850 0.000000 21 C 3.438116 2.832680 4.434574 1.424434 1.424435 22 H 3.093296 2.350426 3.936928 2.073834 2.073836 23 H 4.506517 3.809146 5.474619 2.072091 2.072089 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.098001 1.800062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109649 0.703864 -0.726684 2 6 0 1.194052 1.364529 0.078221 3 6 0 1.194039 -1.364528 0.078253 4 6 0 2.109639 -0.703891 -0.726672 5 1 0 2.649323 1.244366 -1.501929 6 1 0 2.649300 -1.244414 -1.501911 7 6 0 -0.758508 0.694600 -0.970981 8 1 0 -0.506235 1.344589 -1.792190 9 6 0 -0.758510 -0.694619 -0.970965 10 1 0 -0.506232 -1.344629 -1.792156 11 1 0 1.088647 -2.444700 -0.012278 12 1 0 1.088675 2.444701 -0.012328 13 6 0 0.792325 -0.779072 1.416705 14 1 0 -0.181071 -1.183517 1.715280 15 1 0 1.507540 -1.141884 2.167961 16 6 0 0.792321 0.779105 1.416684 17 1 0 -0.181082 1.183555 1.715228 18 1 0 1.507525 1.141940 2.167939 19 8 0 -1.815855 1.147925 -0.185691 20 8 0 -1.815864 -1.147925 -0.185677 21 6 0 -2.404163 0.000007 0.418617 22 1 0 -2.200146 0.000014 1.498176 23 1 0 -3.487551 0.000007 0.240077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100717 1.0127376 0.9486756 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986659088034 1.330110391411 -1.373234420823 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986659088034 1.330110391411 -1.373234420823 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986659088034 1.330110391411 -1.373234420823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986659088034 1.330110391411 -1.373234420823 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256431449305 2.578586389797 0.147817011305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.256431449305 2.578586389797 0.147817011305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.256431449305 2.578586389797 0.147817011305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256431449305 2.578586389797 0.147817011305 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256405886866 -2.578584749422 0.147875992194 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.256405886866 -2.578584749422 0.147875992194 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.256405886866 -2.578584749422 0.147875992194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256405886866 -2.578584749422 0.147875992194 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986640747748 -1.330160580342 -1.373211175656 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.986640747748 -1.330160580342 -1.373211175656 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.986640747748 -1.330160580342 -1.373211175656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986640747748 -1.330160580342 -1.373211175656 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006494068090 2.351511599483 -2.838235014236 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.006494068090 2.351511599483 -2.838235014236 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006451282698 -2.351601821229 -2.838200754648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.006451282698 -2.351601821229 -2.838200754648 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433373114868 1.312602931242 -1.834887644693 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.433373114868 1.312602931242 -1.834887644693 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.433373114868 1.312602931242 -1.834887644693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433373114868 1.312602931242 -1.834887644693 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956645916374 2.540905316448 -3.386747888819 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.956645916374 2.540905316448 -3.386747888819 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433375583381 -1.312640208796 -1.834857703288 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.433375583381 -1.312640208796 -1.834857703288 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.433375583381 -1.312640208796 -1.834857703288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433375583381 -1.312640208796 -1.834857703288 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956639681124 -2.540980717453 -3.386684861203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.956639681124 -2.540980717453 -3.386684861203 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057244817890 -4.619813826050 -0.023201777664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.057244817890 -4.619813826050 -0.023201777664 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057297554595 4.619815122397 -0.023296344168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057297554595 4.619815122397 -0.023296344168 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497276409424 -1.472233036526 2.677184878416 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.497276409424 -1.472233036526 2.677184878416 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.497276409424 -1.472233036526 2.677184878416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497276409424 -1.472233036526 2.677184878416 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.342174858869 -2.236522956409 3.241409601719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.342174858869 -2.236522956409 3.241409601719 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.848838068092 -2.157847911658 4.096853193439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.848838068092 -2.157847911658 4.096853193439 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497269034124 1.472295324188 2.677143980880 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.497269034124 1.472295324188 2.677143980880 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.497269034124 1.472295324188 2.677143980880 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497269034124 1.472295324188 2.677143980880 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.342195854286 2.236593880209 3.241311915031 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.342195854286 2.236593880209 3.241311915031 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.848809086555 2.157954790966 4.096811827521 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.848809086555 2.157954790966 4.096811827521 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431469316033 2.169264389487 -0.350904554583 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.431469316033 2.169264389487 -0.350904554583 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.431469316033 2.169264389487 -0.350904554583 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431469316033 2.169264389487 -0.350904554583 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431484763804 -2.169263130712 -0.350877949978 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.431484763804 -2.169263130712 -0.350877949978 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.431484763804 -2.169263130712 -0.350877949978 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431484763804 -2.169263130712 -0.350877949978 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543209808311 0.000012980520 0.791072046713 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.543209808311 0.000012980520 0.791072046713 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.543209808311 0.000012980520 0.791072046713 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543209808311 0.000012980520 0.791072046713 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.157673750779 0.000025643077 2.831141794949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.157673750779 0.000025643077 2.831141794949 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590516831450 0.000014157580 0.453680554280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.590516831450 0.000014157580 0.453680554280 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5328686482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\EXO\Try 2\EXO TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.10D-07 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 2 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S -0.00108 -0.00045 0.00019 0.00041 0.00110 7 3PX 0.00043 0.00016 -0.00024 0.00002 -0.00054 8 3PY 0.00024 -0.00012 -0.00025 0.00017 -0.00035 9 3PZ -0.00028 -0.00005 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ 0.00003 0.00003 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00002 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 17 2S -0.00013 -0.00007 0.00012 -0.00041 0.00085 18 2PX 0.00000 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00107 0.00043 -0.00079 0.00148 -0.00369 22 3PX -0.00001 0.00013 0.00019 -0.00090 0.00076 23 3PY -0.00047 -0.00013 0.00067 -0.00037 0.00137 24 3PZ 0.00001 -0.00024 -0.00037 0.00000 0.00002 25 4XX 0.00002 0.00002 0.00004 -0.00005 0.00013 26 4YY -0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ -0.00002 0.00000 0.00003 0.00009 -0.00012 30 4YZ -0.00001 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S 0.00012 -0.00008 0.00012 -0.00041 -0.00085 33 2PX 0.00000 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00103 0.00051 -0.00079 0.00148 0.00369 37 3PX 0.00002 0.00013 0.00019 -0.00090 -0.00076 38 3PY -0.00046 0.00016 -0.00067 0.00037 0.00137 39 3PZ -0.00002 -0.00023 -0.00037 0.00000 -0.00002 40 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY -0.00001 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 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-0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00487 0.00000 0.09573 187 2S -0.00105 0.01599 0.00408 0.00000 0.05686 188 23 H 1S -0.00189 0.03334 0.09739 0.00000 0.00386 189 2S -0.00112 0.01682 0.05688 0.00000 0.00315 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06206 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 187 2S 0.03017 0.00184 0.00000 0.02577 -0.00569 188 23 H 1S 0.03985 0.04872 0.00000 0.00026 0.00896 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19876 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04733 0.11454 0.16574 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68315 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20203 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59619 22 3PX 0.32768 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61236 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74795 50 2PZ 0.68315 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20203 54 3PZ 0.30109 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75709 69 2PZ 0.65430 70 3S 0.49498 71 3PX 0.25387 72 3PY 0.17399 73 3PZ 0.26762 74 4XX -0.00743 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75709 86 2PZ 0.65429 87 3S 0.49498 88 3PX 0.25386 89 3PY 0.17399 90 3PZ 0.26762 91 4XX -0.00743 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58934 109 3PX 0.33283 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58934 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52121 148 3PY 0.55960 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93696 159 2PY 0.96356 160 2PZ 1.01237 161 3S 1.00625 162 3PX 0.52121 163 3PY 0.55960 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73000 174 2PY 0.53059 175 2PZ 0.72494 176 3S 0.45533 177 3PX 0.24763 178 3PY 0.09849 179 3PZ 0.23702 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54161 187 2S 0.31783 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906227 0.553421 -0.043944 0.509927 0.367130 -0.051751 2 C 0.553421 4.999267 -0.022710 -0.043943 -0.052127 0.006077 3 C -0.043944 -0.022710 4.999268 0.553420 0.006077 -0.052127 4 C 0.509927 -0.043943 0.553420 4.906230 -0.051751 0.367131 5 H 0.367130 -0.052127 0.006077 -0.051751 0.624220 -0.007408 6 H -0.051751 0.006077 -0.052127 0.367131 -0.007408 0.624220 7 C -0.016894 0.109656 -0.006324 -0.022835 0.000631 -0.000074 8 H -0.004214 -0.018627 0.001041 0.002106 0.000298 0.000020 9 C -0.022834 -0.006324 0.109656 -0.016895 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018627 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042416 -0.000145 -0.007995 12 H -0.042416 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031230 -0.033024 0.374477 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033815 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039435 -0.005863 -0.000001 -0.000050 16 C -0.023519 0.374477 -0.033023 -0.031231 0.005698 -0.000156 17 H 0.003493 -0.033816 0.001388 0.001074 -0.000199 0.000017 18 H -0.005863 -0.039434 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000580 -0.010796 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000388 -0.010797 0.000580 0.000001 -0.000014 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016894 -0.004214 -0.022834 0.002106 0.007379 -0.042416 2 C 0.109656 -0.018627 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109656 -0.018627 0.361913 0.000137 4 C -0.022835 0.002106 -0.016895 -0.004214 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923721 0.381029 0.490225 -0.042178 0.001100 -0.008902 8 H 0.381029 0.540699 -0.042179 -0.000191 -0.000034 -0.000380 9 C 0.490225 -0.042179 4.923715 0.381030 -0.008902 0.001099 10 H -0.042178 -0.000191 0.381030 0.540699 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008902 -0.000380 0.613634 -0.000004 12 H -0.008902 -0.000380 0.001099 -0.000034 -0.000004 0.613634 13 C -0.014421 0.000286 -0.004120 0.000461 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010508 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014421 0.000286 0.005215 -0.051200 17 H -0.010509 0.000522 0.000553 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230645 -0.036732 -0.039175 0.002500 -0.000011 0.000523 20 O -0.039175 0.002500 0.230646 -0.036733 0.000523 -0.000011 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.004887 -0.000394 0.004887 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001074 0.001688 -0.023519 0.003493 -0.005863 2 C -0.033024 0.001389 0.002384 0.374477 -0.033816 -0.039434 3 C 0.374477 -0.033815 -0.039435 -0.033023 0.001388 0.002384 4 C -0.023519 0.003493 -0.005863 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014421 0.000553 0.000341 -0.004120 -0.010509 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004120 -0.010508 0.002064 -0.014421 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000666 -0.000656 13 C 5.060582 0.352747 0.375820 0.333678 -0.027675 -0.034061 14 H 0.352747 0.605943 -0.042569 -0.027675 -0.012411 0.004405 15 H 0.375820 -0.042569 0.602095 -0.034061 0.004405 -0.012447 16 C 0.333678 -0.027675 -0.034061 5.060586 0.352746 0.375820 17 H -0.027675 -0.012411 0.004405 0.352746 0.605943 -0.042569 18 H -0.034061 0.004405 -0.012447 0.375820 -0.042569 0.602095 19 O 0.000320 0.000124 -0.000028 -0.004499 0.013081 0.000029 20 O -0.004498 0.013080 0.000029 0.000320 0.000124 -0.000028 21 C -0.000447 -0.000292 -0.000014 -0.000447 -0.000292 -0.000014 22 H 0.000522 -0.001803 0.000088 0.000522 -0.001803 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 C -0.010796 -0.000388 0.000261 0.000714 -0.000074 3 C -0.000388 -0.010797 0.000261 0.000714 -0.000074 4 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230645 -0.039175 -0.058175 0.004887 0.003982 8 H -0.036732 0.002500 0.005649 -0.000394 0.000081 9 C -0.039175 0.230646 -0.058175 0.004887 0.003982 10 H 0.002500 -0.036733 0.005649 -0.000394 0.000081 11 H -0.000011 0.000523 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000320 -0.004498 -0.000447 0.000522 0.000065 14 H 0.000124 0.013080 -0.000292 -0.001803 0.000259 15 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 16 C -0.004499 0.000320 -0.000447 0.000522 0.000065 17 H 0.013081 0.000124 -0.000292 -0.001803 0.000259 18 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 19 O 8.190567 -0.042485 0.255654 -0.050938 -0.035475 20 O -0.042485 8.190566 0.255655 -0.050937 -0.035475 21 C 0.255654 0.255655 4.669058 0.360626 0.366220 22 H -0.050938 -0.050937 0.360626 0.665517 -0.072755 23 H -0.035475 -0.035475 0.366220 -0.072755 0.618321 Mulliken charges: 1 1 C -0.110652 2 C -0.149471 3 C -0.149472 4 C -0.110652 5 H 0.115826 6 H 0.115826 7 C 0.074772 8 H 0.168164 9 C 0.074775 10 H 0.168164 11 H 0.122804 12 H 0.122804 13 C -0.285524 14 H 0.146539 15 H 0.146378 16 C -0.285525 17 H 0.146540 18 H 0.146377 19 O -0.473958 20 O -0.473957 21 C 0.199154 22 H 0.140561 23 H 0.150528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026667 3 C -0.026667 4 C 0.005174 7 C 0.242935 9 C 0.242939 13 C 0.007393 16 C 0.007392 19 O -0.473958 20 O -0.473957 21 C 0.490243 APT charges: 1 1 C -0.099186 2 C 0.123513 3 C 0.123513 4 C -0.099189 5 H 0.001911 6 H 0.001911 7 C 0.345733 8 H 0.008165 9 C 0.345740 10 H 0.008165 11 H -0.027091 12 H -0.027091 13 C 0.068943 14 H -0.021294 15 H -0.041895 16 C 0.068940 17 H -0.021292 18 H -0.041894 19 O -0.678498 20 O -0.678498 21 C 0.788456 22 H -0.070692 23 H -0.078369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097275 2 C 0.096422 3 C 0.096422 4 C -0.097278 7 C 0.353898 9 C 0.353905 13 C 0.005754 16 C 0.005753 19 O -0.678498 20 O -0.678498 21 C 0.639396 Electronic spatial extent (au): = 1462.8822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= -2.5920 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3332 YYY= -0.0002 ZZZ= -4.5892 XYY= 4.5858 XXY= 0.0002 XXZ= 2.3228 XZZ= -4.2931 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3577 YYYY= -454.0214 ZZZZ= -400.8059 XXXY= -0.0002 XXXZ= -25.2432 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 1.4208 ZZZY= -0.0003 XXYY= -270.3081 XXZZ= -230.4605 YYZZ= -137.0168 XXYZ= 0.0002 YYXZ= -2.4751 ZZXY= 0.0000 N-N= 6.505328686482D+02 E-N=-2.466034291843D+03 KE= 4.958567190695D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765909 1.721690 16 O -0.733694 1.473751 17 O -0.728676 1.513929 18 O -0.643758 1.895231 19 O -0.614530 1.756565 20 O -0.603988 1.457181 21 O -0.584675 1.408521 22 O -0.532373 1.336095 23 O -0.511536 1.178833 24 O -0.494177 0.996017 25 O -0.470195 1.352495 26 O -0.446714 1.573907 27 O -0.443552 1.142781 28 O -0.441051 1.573981 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389633 1.719195 32 O -0.384146 1.292267 33 O -0.373286 1.574922 34 O -0.355257 2.366903 35 O -0.348815 1.413641 36 O -0.328580 1.796852 37 O -0.319423 1.470110 38 O -0.317078 1.391307 39 O -0.286258 1.368466 40 O -0.198004 1.279521 41 O -0.185597 1.798744 42 V -0.006986 1.479530 43 V 0.010187 1.673708 44 V 0.083784 0.940032 45 V 0.112324 0.984457 46 V 0.119131 1.770414 47 V 0.122473 1.842680 48 V 0.123160 1.000005 49 V 0.135170 1.073443 50 V 0.144245 1.535429 51 V 0.145259 1.041206 52 V 0.163940 1.653317 53 V 0.171443 1.388441 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197768 2.353257 57 V 0.203002 1.219672 58 V 0.228870 1.314617 59 V 0.236119 1.143556 60 V 0.242718 1.412512 61 V 0.249117 1.439816 62 V 0.304390 1.683469 63 V 0.313627 1.479594 64 V 0.326618 1.752231 65 V 0.370135 2.525698 66 V 0.432161 1.929594 67 V 0.473979 1.814285 68 V 0.477973 1.842652 69 V 0.491399 1.616002 70 V 0.508302 2.036338 71 V 0.523168 2.095561 72 V 0.546530 2.522654 73 V 0.547873 1.755775 74 V 0.548669 2.108147 75 V 0.568904 2.371511 76 V 0.579347 2.171884 77 V 0.607436 2.323839 78 V 0.613355 1.950981 79 V 0.618228 1.942448 80 V 0.636306 2.358894 81 V 0.663091 2.521671 82 V 0.678634 2.532033 83 V 0.712831 2.399501 84 V 0.722928 2.418495 85 V 0.740943 2.512539 86 V 0.751901 2.579597 87 V 0.775360 2.174416 88 V 0.795752 2.393723 89 V 0.798774 2.614826 90 V 0.810696 2.533175 91 V 0.828476 2.500807 92 V 0.842089 2.285703 93 V 0.854433 2.766061 94 V 0.864506 2.706420 95 V 0.880608 2.597121 96 V 0.884454 2.489096 97 V 0.885198 2.710976 98 V 0.887090 2.868348 99 V 0.898055 2.577259 100 V 0.913839 2.700582 101 V 0.937169 2.656015 102 V 0.940299 2.589385 103 V 0.951231 2.714959 104 V 1.007937 2.256275 105 V 1.014394 2.336108 106 V 1.022960 2.836237 107 V 1.027239 2.465134 108 V 1.092085 3.076108 109 V 1.099201 2.654251 110 V 1.114147 2.823432 111 V 1.149210 2.615997 112 V 1.151854 2.999964 113 V 1.189446 2.470872 114 V 1.204050 2.548118 115 V 1.251270 2.394750 116 V 1.264398 2.522639 117 V 1.367270 2.620173 118 V 1.370442 2.851782 119 V 1.398335 2.557570 120 V 1.427078 2.655337 121 V 1.432161 2.569734 122 V 1.438591 2.643694 123 V 1.475740 2.604530 124 V 1.492044 2.727387 125 V 1.526426 2.731797 126 V 1.585283 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867818 129 V 1.720437 2.847515 130 V 1.723417 2.956254 131 V 1.758456 2.890048 132 V 1.770893 3.084047 133 V 1.794192 3.089685 134 V 1.860012 3.080350 135 V 1.877775 3.223076 136 V 1.885339 3.369061 137 V 1.908418 3.243896 138 V 1.935611 3.247699 139 V 1.958246 3.419528 140 V 1.976516 3.549592 141 V 1.978374 3.699344 142 V 1.981021 3.551633 143 V 2.000540 3.502517 144 V 2.019371 3.666314 145 V 2.041582 3.521361 146 V 2.088895 3.490919 147 V 2.120236 3.689743 148 V 2.140819 3.517850 149 V 2.160226 3.640697 150 V 2.230106 3.505945 151 V 2.254876 3.549622 152 V 2.262029 3.557644 153 V 2.279881 3.600170 154 V 2.291941 3.680060 155 V 2.309598 3.817637 156 V 2.318543 3.601891 157 V 2.371181 3.779163 158 V 2.401510 3.844975 159 V 2.434366 3.875127 160 V 2.448092 3.771404 161 V 2.451439 3.854172 162 V 2.484077 3.927509 163 V 2.522269 3.909302 164 V 2.545385 4.007293 165 V 2.598902 4.362549 166 V 2.627404 4.427864 167 V 2.645180 4.262195 168 V 2.675689 4.223216 169 V 2.692960 4.304455 170 V 2.694418 4.369072 171 V 2.736157 4.291620 172 V 2.765934 4.303068 173 V 2.803888 4.577625 174 V 2.866863 4.485894 175 V 2.879939 4.651899 176 V 2.944566 4.768117 177 V 3.105771 4.916568 178 V 3.131193 4.838743 179 V 4.006239 10.862522 180 V 4.105767 10.794566 181 V 4.127666 10.147708 182 V 4.252017 10.394691 183 V 4.268091 10.250131 184 V 4.362063 10.479353 185 V 4.370177 10.258838 186 V 4.448572 10.340543 187 V 4.489349 10.367747 188 V 4.649656 10.705343 189 V 4.874517 11.552592 Total kinetic energy from orbitals= 4.958567190695D+02 Exact polarizability: 121.188 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 0.000 180.117 -8.212 0.000 127.239 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 --- -528.8187 -6.6028 -0.0009 -0.0007 -0.0003 1.2834 Low frequencies --- 12.4794 98.5185 123.2342 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6091661 5.1133881 9.0141032 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 -- -528.8186 98.5138 123.2306 Red. masses -- 6.9480 4.2689 2.4720 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4124 0.0098 10.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1334 173.0476 200.0793 Red. masses -- 4.5137 4.0377 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4446 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2526 278.3660 369.6546 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2555 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8314 539.4779 592.9184 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.03 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.03 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 19 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 20 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6404 707.3926 745.7561 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6005 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 5 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 7 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 8 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 18 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 23 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.8931 811.9927 834.9182 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7264 0.0033 19.2702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1777 855.6445 875.8237 Red. masses -- 2.2463 1.4311 3.2618 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8030 948.6863 961.8723 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6111 48.4168 1.5863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 5 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 6 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 7 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 8 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 10 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 19 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4947 1007.0716 1012.0955 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0623 IR Inten -- 12.9730 19.6637 7.3890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 1 0.51 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 6 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.13 -0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 12 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2371 1053.6315 1071.1442 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1888 5.9470 96.9588 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 23 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3069 1111.4550 1158.1905 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6400 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 19 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 20 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5450 1184.7839 1206.1973 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0104 0.0018 208.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 -0.10 0.23 0.09 6 1 -0.17 -0.38 0.15 -0.16 -0.36 0.15 -0.10 -0.23 0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 0.00 -0.01 -0.31 -0.31 0.18 11 1 0.18 0.02 -0.37 0.29 0.05 -0.46 0.10 0.00 -0.18 12 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 14 1 -0.06 0.28 0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 15 1 0.02 -0.03 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 17 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 18 1 0.02 0.03 -0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1208.1118 1236.3024 1298.8961 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2984 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2801 1318.7108 1371.3560 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 19 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4396 1453.8225 1464.5514 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0534 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8121 1521.1435 1540.2812 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0293 1.3326 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5853 1583.0532 1601.7110 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2866 1.6183 5.5133 IR Inten -- 8.0784 7.1283 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 18 1 -0.28 0.08 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4203 3020.9132 3036.3432 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5765 106.7246 72.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1839 3069.1174 3087.3874 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4682 7.6574 35.9245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4879 3159.2487 3171.8826 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9217 5.7965 49.5597 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8074 3290.9002 3307.6391 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7704 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.855201782.042211902.37972 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00000 Z 0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.4 (Joules/Mol) 121.69894 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.30 194.43 248.98 287.87 (Kelvin) 351.42 400.51 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.41 4368.62 4404.36 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429850D-73 -73.366683 -168.933031 Total V=0 0.690483D+16 15.839153 36.470997 Vib (Bot) 0.910124D-87 -87.040899 -200.419077 Vib (Bot) 1 0.208383D+01 0.318863 0.734209 Vib (Bot) 2 0.165708D+01 0.219343 0.505056 Vib (Bot) 3 0.150665D+01 0.178011 0.409886 Vib (Bot) 4 0.116340D+01 0.065730 0.151349 Vib (Bot) 5 0.996551D+00 -0.001500 -0.003455 Vib (Bot) 6 0.801212D+00 -0.096253 -0.221630 Vib (Bot) 7 0.691274D+00 -0.160350 -0.369219 Vib (Bot) 8 0.492627D+00 -0.307481 -0.708002 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224764 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371717 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146196D+03 2.164937 4.984951 Vib (V=0) 1 0.264298D+01 0.422094 0.971907 Vib (V=0) 2 0.223087D+01 0.348474 0.802391 Vib (V=0) 3 0.208745D+01 0.319615 0.735941 Vib (V=0) 4 0.176630D+01 0.247063 0.568885 Vib (V=0) 5 0.161495D+01 0.208159 0.479304 Vib (V=0) 6 0.144443D+01 0.159695 0.367712 Vib (V=0) 7 0.135315D+01 0.131345 0.302433 Vib (V=0) 8 0.120191D+01 0.079873 0.183914 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640673D+06 5.806637 13.370275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000347 0.000000897 0.000001666 2 6 0.000000665 -0.000002222 0.000000328 3 6 0.000000790 0.000001506 -0.000000721 4 6 -0.000000473 -0.000000920 0.000002659 5 1 -0.000000895 -0.000000199 -0.000000599 6 1 -0.000000720 0.000000191 -0.000000430 7 6 0.000002414 0.000001582 -0.000000941 8 1 0.000001192 0.000000483 0.000000598 9 6 0.000002525 -0.000001040 -0.000001737 10 1 0.000000922 -0.000000056 0.000000313 11 1 -0.000000187 0.000000135 -0.000001441 12 1 -0.000000332 -0.000000087 -0.000001811 13 6 -0.000000258 0.000000058 0.000001137 14 1 -0.000000972 -0.000001015 -0.000000434 15 1 0.000000238 -0.000000374 0.000000536 16 6 0.000000157 0.000000299 0.000001087 17 1 -0.000000775 0.000001076 0.000000126 18 1 -0.000000215 0.000000438 0.000000690 19 8 -0.000001240 0.000002744 -0.000000779 20 8 -0.000001869 -0.000002968 0.000001063 21 6 -0.000002732 -0.000000625 0.000000239 22 1 0.000001756 -0.000000025 -0.000001324 23 1 0.000000356 0.000000123 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002968 RMS 0.000001172 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002756 RMS 0.000000602 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56538 0.56538 -0.16959 0.16959 0.14495 D67 D54 D56 R13 D33 1 -0.14495 0.11838 -0.11838 -0.11436 0.11054 Angle between quadratic step and forces= 76.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006942 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37588 0.00000 0.00000 0.00001 0.00001 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44168 0.00000 0.00000 -0.00053 -0.00053 4.44115 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44166 0.00000 0.00000 -0.00050 -0.00050 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A5 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A6 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A7 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A8 1.63575 0.00000 0.00000 0.00004 0.00004 1.63578 A9 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A10 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A11 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A13 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A14 1.63576 0.00000 0.00000 0.00003 0.00003 1.63579 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54413 A20 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A21 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A22 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A23 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A24 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A25 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A26 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A27 1.86553 0.00000 0.00000 0.00005 0.00005 1.86557 A28 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A29 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A32 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15577 0.00000 0.00000 -0.00009 -0.00009 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A40 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A41 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15578 0.00000 0.00000 -0.00010 -0.00010 2.15568 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05538 0.00000 0.00000 0.00015 0.00015 1.05553 A54 1.82376 0.00000 0.00000 0.00023 0.00023 1.82399 A55 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 D1 -1.13881 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D2 -2.99633 0.00000 0.00000 0.00004 0.00004 -2.99630 D3 0.60092 0.00000 0.00000 0.00000 0.00000 0.60092 D4 1.76000 0.00000 0.00000 -0.00008 -0.00008 1.75993 D5 -0.09752 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D6 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D9 -2.90008 0.00000 0.00000 0.00006 0.00006 -2.90002 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.25623 0.00000 0.00000 0.00002 0.00002 -1.25622 D12 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D13 3.02076 0.00000 0.00000 0.00004 0.00004 3.02080 D14 0.87103 0.00000 0.00000 -0.00001 -0.00001 0.87103 D15 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D16 -1.13516 0.00000 0.00000 0.00001 0.00001 -1.13514 D17 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D18 -1.13275 0.00000 0.00000 0.00001 0.00001 -1.13274 D19 0.90151 0.00000 0.00000 0.00003 0.00003 0.90154 D20 -0.56919 0.00000 0.00000 -0.00001 -0.00001 -0.56921 D21 -2.75001 0.00000 0.00000 -0.00002 -0.00002 -2.75003 D22 1.53599 0.00000 0.00000 -0.00002 -0.00002 1.53598 D23 1.22221 0.00000 0.00000 -0.00002 -0.00002 1.22219 D24 -0.95861 0.00000 0.00000 -0.00003 -0.00003 -0.95864 D25 -2.95579 0.00000 0.00000 -0.00002 -0.00002 -2.95582 D26 3.01204 0.00000 0.00000 -0.00004 -0.00004 3.01200 D27 0.83123 0.00000 0.00000 -0.00005 -0.00005 0.83118 D28 -1.16595 0.00000 0.00000 -0.00005 -0.00005 -1.16600 D29 1.13882 0.00000 0.00000 0.00001 0.00001 1.13883 D30 -1.75999 0.00000 0.00000 0.00006 0.00006 -1.75993 D31 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99630 D32 0.09752 0.00000 0.00000 0.00001 0.00001 0.09754 D33 -0.60092 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D34 2.78345 0.00000 0.00000 0.00005 0.00005 2.78350 D35 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D36 1.25623 0.00000 0.00000 -0.00001 -0.00001 1.25621 D37 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D38 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D39 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D40 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D41 1.13275 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D43 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D44 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 D45 -1.53597 0.00000 0.00000 0.00000 0.00000 -1.53597 D46 0.56922 0.00000 0.00000 -0.00001 -0.00001 0.56921 D47 0.95863 0.00000 0.00000 0.00001 0.00001 0.95864 D48 2.95581 0.00000 0.00000 0.00001 0.00001 2.95582 D49 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D50 -0.83120 0.00000 0.00000 0.00003 0.00003 -0.83118 D51 1.16597 0.00000 0.00000 0.00003 0.00003 1.16600 D52 -3.01202 0.00000 0.00000 0.00002 0.00002 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D55 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D56 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50764 D59 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D60 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50764 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.91018 0.00000 0.00000 0.00017 0.00017 -1.91000 D63 2.69561 0.00000 0.00000 0.00019 0.00019 2.69580 D64 0.09873 0.00000 0.00000 0.00020 0.00020 0.09893 D65 1.91017 0.00000 0.00000 -0.00016 -0.00016 1.91000 D66 -0.09875 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D67 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D68 -1.77124 0.00000 0.00000 0.00000 0.00000 -1.77124 D69 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 D70 0.42032 0.00000 0.00000 0.00000 0.00000 0.42032 D71 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D72 2.15997 0.00000 0.00000 0.00002 0.00002 2.15999 D73 -2.08920 0.00000 0.00000 0.00002 0.00002 -2.08918 D74 -2.16001 0.00000 0.00000 0.00001 0.00001 -2.15999 D75 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D76 2.03399 0.00000 0.00000 0.00002 0.00002 2.03401 D77 2.08917 0.00000 0.00000 0.00001 0.00001 2.08918 D78 -2.03403 0.00000 0.00000 0.00001 0.00001 -2.03401 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -0.45440 0.00000 0.00000 -0.00002 -0.00002 -0.45443 D81 1.26761 0.00000 0.00000 0.00016 0.00016 1.26777 D82 1.77126 0.00000 0.00000 -0.00002 -0.00002 1.77124 D83 -0.42029 0.00000 0.00000 -0.00002 -0.00002 -0.42031 D84 -2.49221 0.00000 0.00000 -0.00002 -0.00002 -2.49223 D85 0.45439 0.00000 0.00000 0.00003 0.00003 0.45443 D86 -1.26765 0.00000 0.00000 -0.00013 -0.00013 -1.26777 D87 -0.15809 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D88 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D89 -2.24061 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D90 0.15809 0.00000 0.00000 0.00030 0.00030 0.15839 D91 -1.92751 0.00000 0.00000 0.00031 0.00031 -1.92720 D92 2.24062 0.00000 0.00000 0.00030 0.00030 2.24092 D93 -1.57635 0.00000 0.00000 -0.00011 -0.00011 -1.57646 D94 -0.48243 0.00000 0.00000 0.00012 0.00012 -0.48232 D95 0.48244 0.00000 0.00000 -0.00013 -0.00013 0.48232 D96 1.57636 0.00000 0.00000 0.00010 0.00010 1.57646 D97 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D98 -2.59463 0.00000 0.00000 0.00011 0.00011 -2.59452 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.196069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3504 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3504 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.454 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2859 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9704 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2222 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2508 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6532 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7215 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5326 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9704 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.222 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2508 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6525 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7221 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5328 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.454 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2859 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4745 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8163 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8864 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1121 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2783 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9927 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8163 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4742 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8868 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1121 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9927 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.2781 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4923 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6855 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7305 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.669 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6646 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2794 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5166 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7306 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.492 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6854 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6647 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2793 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6693 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5172 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8831 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8832 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3909 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.887 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8871 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7872 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0598 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.469 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.4937 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4928 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2487 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6772 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4303 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8408 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4801 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1615 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1624 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.977 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5223 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0771 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9064 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4056 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0396 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5989 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9018 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6529 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6124 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.564 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0059 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0272 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9244 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3544 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5774 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6258 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8042 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2496 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.84 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6772 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4302 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4802 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5227 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9765 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0777 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4057 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9064 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0394 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9015 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5992 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6534 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5653 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0048 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6137 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9253 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3552 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0264 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6245 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8054 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5762 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1741 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1478 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1746 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0004 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6777 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1471 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6787 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0006 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.445 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4469 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6569 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4444 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6578 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4477 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4843 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.7946 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0825 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0009 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7573 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7023 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7593 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0011 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5393 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7007 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5411 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0008 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0354 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6287 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4858 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.081 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.7932 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0348 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.6308 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0577 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) 110.4386 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) -128.3777 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.058 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) -110.4382 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) 128.3782 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) -90.3181 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) -27.6414 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) 27.642 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) 90.3187 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6619 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C9H12O2|RLJ15|01-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,2.1183187828,0.7042747203,-0.656 9640193|C,1.1759291673,1.3646649997,0.1166353503|C,1.1763092463,-1.364 3923634,0.1161774899|C,2.118512245,-0.703480013,-0.657204091|H,2.68382 30405,1.2449941849,-1.4134176985|H,2.6841597062,-1.2437861873,-1.41384 59237|C,-0.7399349761,0.6946579127,-0.998119444|H,-0.4601279687,1.3448 334135,-1.8102108577|C,-0.73973592,-0.6945608904,-0.9983523716|H,-0.45 97369063,-1.3443847868,-1.8106588763|H,1.0741958531,-2.444562192,0.021 9412351|H,1.0735183715,2.4448387469,0.0227675384|C,0.7294757601,-0.779 2379332,1.4403838727|H,-0.2534020192,-1.1838724042,1.7057966287|H,1.41 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-- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 14:49:26 2017.