Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10468. 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-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2exoTSb3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine, ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70319 0.77046 1.43443 C -1.09421 1.35483 0.10102 C -1.09422 -1.35483 0.10099 C -0.70318 -0.77051 1.4344 H 0.28819 1.16033 1.74126 H -1.42189 1.1422 2.19447 H 0.28821 -1.16037 1.7412 H -1.42186 -1.14228 2.19445 C 0.62828 0.70044 -0.99618 H 0.36802 1.41656 -1.75228 C 0.62827 -0.70042 -0.99618 H 0.36796 -1.41655 -1.75225 H -0.93485 -2.42868 0.0081 H -0.93482 2.42867 0.00818 C -2.02352 -0.70316 -0.70256 C -2.02351 0.70319 -0.70254 O 1.69742 1.16503 -0.19875 O 1.69743 -1.16502 -0.19877 C 2.36142 0. 0.3591 H 3.40338 0.00001 0.0122 H 2.21843 -0.00001 1.44732 H -2.61819 1.2483 -1.42862 H -2.6182 -1.24825 -1.42865 Add virtual bond connecting atoms C9 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1086 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1101 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1445 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1445 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,21) 2.2713 calculate D2E/DX2 analytically ! ! R15 R(7,21) 2.2712 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4009 calculate D2E/DX2 analytically ! ! R18 R(9,17) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(11,18) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4063 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.0853 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.808 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.9052 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.9304 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.59 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.565 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7649 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 97.2341 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.8024 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 120.1862 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.027 calculate D2E/DX2 analytically ! ! A11 A(9,2,16) 95.6306 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 120.6861 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 97.2333 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 114.8029 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.1865 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.0273 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 95.6308 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.6854 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8079 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5899 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.565 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.905 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.9308 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.765 calculate D2E/DX2 analytically ! ! A25 A(1,5,21) 122.9913 calculate D2E/DX2 analytically ! ! A26 A(4,7,21) 122.9924 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 87.826 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 107.7664 calculate D2E/DX2 analytically ! ! A29 A(2,9,17) 102.6367 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 131.8465 calculate D2E/DX2 analytically ! ! A31 A(10,9,17) 111.2091 calculate D2E/DX2 analytically ! ! A32 A(11,9,17) 109.205 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 107.7676 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 87.8223 calculate D2E/DX2 analytically ! ! A35 A(3,11,18) 102.638 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 131.847 calculate D2E/DX2 analytically ! ! A37 A(9,11,18) 109.2048 calculate D2E/DX2 analytically ! ! A38 A(12,11,18) 111.2096 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 117.9429 calculate D2E/DX2 analytically ! ! A40 A(3,15,23) 121.1546 calculate D2E/DX2 analytically ! ! A41 A(16,15,23) 120.1482 calculate D2E/DX2 analytically ! ! A42 A(2,16,15) 117.9429 calculate D2E/DX2 analytically ! ! A43 A(2,16,22) 121.1548 calculate D2E/DX2 analytically ! ! A44 A(15,16,22) 120.1482 calculate D2E/DX2 analytically ! ! A45 A(9,17,19) 107.4021 calculate D2E/DX2 analytically ! ! A46 A(11,18,19) 107.402 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 106.6726 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 108.206 calculate D2E/DX2 analytically ! ! A49 A(17,19,21) 108.74 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 108.2061 calculate D2E/DX2 analytically ! ! A51 A(18,19,21) 108.74 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 115.8998 calculate D2E/DX2 analytically ! ! A53 A(5,21,7) 61.4456 calculate D2E/DX2 analytically ! ! A54 A(5,21,19) 103.8292 calculate D2E/DX2 analytically ! ! A55 A(7,21,19) 103.8281 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -67.2273 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.5679 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6235 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 56.6917 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -45.6489 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 157.5425 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 171.5812 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.2406 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,16) -87.5679 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.5391 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.2594 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.5418 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0016 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.1999 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.2568 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.203 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0015 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,21) -98.6513 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,21) 26.5492 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,21) 145.0888 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -163.2662 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 63.1916 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,17) -52.0119 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -46.8466 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) 179.6112 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,17) 64.4077 calculate D2E/DX2 analytically ! ! D28 D(16,2,9,10) 75.2795 calculate D2E/DX2 analytically ! ! D29 D(16,2,9,11) -58.2626 calculate D2E/DX2 analytically ! ! D30 D(16,2,9,17) -173.4661 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,15) -35.2952 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,22) 154.6405 calculate D2E/DX2 analytically ! ! D33 D(9,2,16,15) 66.4602 calculate D2E/DX2 analytically ! ! D34 D(9,2,16,22) -103.6041 calculate D2E/DX2 analytically ! ! D35 D(14,2,16,15) 169.2673 calculate D2E/DX2 analytically ! ! D36 D(14,2,16,22) -0.797 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 67.2289 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -56.6897 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -171.5794 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 169.5696 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 45.6509 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -69.2388 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -33.6218 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.5404 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 87.5699 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -63.1933 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 163.2652 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,18) 52.011 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) -179.6133 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 46.8452 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,18) -64.4089 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 58.2612 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -75.2804 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,18) 173.4655 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) 35.2948 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,23) -154.6412 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) -66.4599 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,23) 103.6041 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -169.2673 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,23) 0.7966 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,21) -26.5472 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,21) 98.6529 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,21) -145.0868 calculate D2E/DX2 analytically ! ! D64 D(1,5,21,7) -29.125 calculate D2E/DX2 analytically ! ! D65 D(1,5,21,19) 69.286 calculate D2E/DX2 analytically ! ! D66 D(4,7,21,5) 29.1242 calculate D2E/DX2 analytically ! ! D67 D(4,7,21,19) -69.2886 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) 0.0007 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 103.4989 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,18) -110.787 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -103.5015 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) -0.0033 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,18) 145.7108 calculate D2E/DX2 analytically ! ! D74 D(17,9,11,3) 110.7865 calculate D2E/DX2 analytically ! ! D75 D(17,9,11,12) -145.7153 calculate D2E/DX2 analytically ! ! D76 D(17,9,11,18) -0.0013 calculate D2E/DX2 analytically ! ! D77 D(2,9,17,19) 112.0818 calculate D2E/DX2 analytically ! ! D78 D(10,9,17,19) -155.3217 calculate D2E/DX2 analytically ! ! D79 D(11,9,17,19) -2.0751 calculate D2E/DX2 analytically ! ! D80 D(3,11,18,19) -112.0817 calculate D2E/DX2 analytically ! ! D81 D(9,11,18,19) 2.0771 calculate D2E/DX2 analytically ! ! D82 D(12,11,18,19) 155.3253 calculate D2E/DX2 analytically ! ! D83 D(3,15,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D84 D(3,15,16,22) 170.1682 calculate D2E/DX2 analytically ! ! D85 D(23,15,16,2) -170.1679 calculate D2E/DX2 analytically ! ! D86 D(23,15,16,22) 0.0003 calculate D2E/DX2 analytically ! ! D87 D(9,17,19,18) 3.2841 calculate D2E/DX2 analytically ! ! D88 D(9,17,19,20) 119.5053 calculate D2E/DX2 analytically ! ! D89 D(9,17,19,21) -113.8294 calculate D2E/DX2 analytically ! ! D90 D(11,18,19,17) -3.2848 calculate D2E/DX2 analytically ! ! D91 D(11,18,19,20) -119.506 calculate D2E/DX2 analytically ! ! D92 D(11,18,19,21) 113.8286 calculate D2E/DX2 analytically ! ! D93 D(17,19,21,5) 26.1488 calculate D2E/DX2 analytically ! ! D94 D(17,19,21,7) 89.6382 calculate D2E/DX2 analytically ! ! D95 D(18,19,21,5) -89.6379 calculate D2E/DX2 analytically ! ! D96 D(18,19,21,7) -26.1485 calculate D2E/DX2 analytically ! ! D97 D(20,19,21,5) 148.2554 calculate D2E/DX2 analytically ! ! D98 D(20,19,21,7) -148.2552 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 -0.703191 0.770461 1.434426 2 6 0 -1.094212 1.354827 0.101023 3 6 0 -1.094221 -1.354828 0.100987 4 6 0 -0.703182 -0.770505 1.434401 5 1 0 0.288188 1.160329 1.741262 6 1 0 -1.421891 1.142201 2.194471 7 1 0 0.288212 -1.160371 1.741198 8 1 0 -1.421857 -1.142278 2.194453 9 6 0 0.628278 0.700436 -0.996181 10 1 0 0.368022 1.416560 -1.752275 11 6 0 0.628269 -0.700421 -0.996181 12 1 0 0.367963 -1.416550 -1.752254 13 1 0 -0.934846 -2.428677 0.008100 14 1 0 -0.934818 2.428674 0.008176 15 6 0 -2.023517 -0.703158 -0.702561 16 6 0 -2.023511 0.703190 -0.702542 17 8 0 1.697423 1.165028 -0.198753 18 8 0 1.697429 -1.165023 -0.198774 19 6 0 2.361417 -0.000001 0.359101 20 1 0 3.403376 0.000005 0.012199 21 1 0 2.218431 -0.000011 1.447315 22 1 0 -2.618191 1.248304 -1.428615 23 1 0 -2.618197 -1.248249 -1.428652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507430 0.000000 3 C 2.539255 2.709655 0.000000 4 C 1.540966 2.539259 1.507428 0.000000 5 H 1.108593 2.153890 3.305688 2.192053 0.000000 6 H 1.110130 2.129579 3.274935 2.180067 1.769208 7 H 2.192054 3.305676 2.153886 1.108595 2.320700 8 H 2.180067 3.274956 2.129583 1.110130 2.903728 9 C 2.772285 2.144541 2.897394 3.137544 2.796562 10 H 3.423449 2.361494 3.640512 4.010690 3.503831 11 C 3.137536 2.897385 2.144527 2.772256 3.327407 12 H 4.010650 3.640484 2.361418 3.423375 4.341811 13 H 3.510350 3.787999 1.089578 2.199440 4.169008 14 H 2.199434 1.089575 3.787996 3.510345 2.471443 15 C 2.912306 2.396801 1.390667 2.512852 3.845625 16 C 2.512847 1.390663 2.396806 2.912314 3.394865 17 O 2.930171 2.814092 3.772638 3.489468 2.397837 18 O 3.489472 3.772636 2.814106 2.930160 3.340204 19 C 3.337927 3.720690 3.720701 3.337921 2.748638 20 H 4.413641 4.698056 4.698067 4.413634 3.747053 21 H 3.021534 3.823832 3.823845 3.021531 2.271262 22 H 3.477436 2.161863 3.382080 3.992457 4.301500 23 H 3.992450 3.382076 2.161864 3.477441 4.929166 6 7 8 9 10 6 H 0.000000 7 H 2.903747 0.000000 8 H 2.284479 1.769210 0.000000 9 C 3.818195 3.327385 4.216491 0.000000 10 H 4.342334 4.341808 5.032691 1.073427 0.000000 11 C 4.216476 2.796504 3.818167 1.400857 2.262966 12 H 5.032636 3.503740 4.342255 2.262971 2.833110 13 H 4.215282 2.471457 2.583049 3.639132 4.425182 14 H 2.583048 4.168982 4.215295 2.537481 2.412665 15 C 3.487133 3.394863 2.991239 3.014682 3.363713 16 C 2.991214 3.845619 3.487165 2.667999 2.707446 17 O 3.931687 3.340175 4.558619 1.412377 2.060099 18 O 4.558625 2.397792 3.931666 2.293225 3.293214 19 C 4.357365 2.748605 4.357347 2.308933 3.230817 20 H 5.417576 3.747020 5.417556 3.034568 3.785944 21 H 3.887780 2.271244 3.887761 2.998314 3.958290 22 H 3.816955 4.929159 4.502524 3.320650 3.008411 23 H 4.502490 4.301498 3.816982 3.811037 4.015401 11 12 13 14 15 11 C 0.000000 12 H 1.073427 0.000000 13 H 2.537475 2.412583 0.000000 14 H 3.639122 4.425167 4.857351 0.000000 15 C 2.667993 2.707390 2.160477 3.390986 0.000000 16 C 3.014678 3.363680 3.390987 2.160479 1.406348 17 O 2.293225 3.293232 4.459411 2.927168 4.193964 18 O 1.412380 2.060108 2.927198 4.459396 3.783194 19 C 2.308935 3.230834 4.109382 4.109352 4.566093 20 H 3.034575 3.785981 4.971789 4.971758 5.518740 21 H 2.998310 3.958290 4.232365 4.232329 4.807339 22 H 3.811041 4.015384 4.291619 2.508264 2.165409 23 H 3.320646 3.008354 2.508254 4.291620 1.085346 16 17 18 19 20 16 C 0.000000 17 O 3.783180 0.000000 18 O 4.193971 2.330051 0.000000 19 C 4.566088 1.452371 1.452371 0.000000 20 H 5.518734 2.076549 2.076549 1.098189 0.000000 21 H 4.807333 2.082860 2.082860 1.097568 1.861089 22 H 1.085346 4.488209 5.095217 5.436055 6.316127 23 H 2.165410 5.095207 4.488224 5.436059 6.316133 21 22 23 21 H 0.000000 22 H 5.763868 0.000000 23 H 5.763875 2.496553 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 0.703191 -0.770461 1.434426 2 6 0 1.094212 -1.354827 0.101023 3 6 0 1.094221 1.354828 0.100987 4 6 0 0.703182 0.770505 1.434401 5 1 0 -0.288188 -1.160329 1.741262 6 1 0 1.421891 -1.142201 2.194471 7 1 0 -0.288212 1.160371 1.741198 8 1 0 1.421857 1.142278 2.194453 9 6 0 -0.628278 -0.700436 -0.996181 10 1 0 -0.368022 -1.416560 -1.752275 11 6 0 -0.628269 0.700421 -0.996181 12 1 0 -0.367963 1.416550 -1.752254 13 1 0 0.934846 2.428677 0.008100 14 1 0 0.934818 -2.428674 0.008176 15 6 0 2.023517 0.703158 -0.702561 16 6 0 2.023511 -0.703190 -0.702542 17 8 0 -1.697423 -1.165028 -0.198753 18 8 0 -1.697429 1.165023 -0.198774 19 6 0 -2.361417 0.000001 0.359101 20 1 0 -3.403376 -0.000005 0.012199 21 1 0 -2.218431 0.000011 1.447315 22 1 0 2.618191 -1.248304 -1.428615 23 1 0 2.618197 1.248249 -1.428652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000586 1.0977498 1.0231252 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 660.4847810600 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=164757679. 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) = -500.481864113 A.U. after 15 cycles NFock= 15 Conv=0.32D-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= 1.29D-01 1.73D-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= 1.17D-02 2.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.44D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-07 6.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-10 2.48D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-13 5.82D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 389 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 -- -19.17044 -19.17044 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16629 -1.08807 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63678 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70863 0.72264 0.74506 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85087 0.85165 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00792 1.01482 1.02673 Alpha virt. eigenvalues -- 1.03800 1.09769 1.09869 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18862 1.22327 1.23674 1.28179 1.29231 Alpha virt. eigenvalues -- 1.37841 1.37967 1.42828 1.44447 1.45097 Alpha virt. eigenvalues -- 1.48258 1.50278 1.51870 1.53106 1.62213 Alpha virt. eigenvalues -- 1.64711 1.66556 1.71389 1.73664 1.77199 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85594 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00537 2.02754 2.03239 2.05747 2.10418 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16378 2.21803 2.24013 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30435 2.31426 2.32075 Alpha virt. eigenvalues -- 2.38541 2.40982 2.41149 2.44513 2.45769 Alpha virt. eigenvalues -- 2.48403 2.52543 2.54762 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67329 2.69127 2.69857 2.70413 2.73700 Alpha virt. eigenvalues -- 2.75653 2.83402 2.84917 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14238 4.01453 4.14535 4.14961 Alpha virt. eigenvalues -- 4.25176 4.27631 4.37383 4.41236 4.46798 Alpha virt. eigenvalues -- 4.51206 4.67793 4.94095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061499 0.375294 -0.035370 0.339178 0.352024 0.372526 2 C 0.375294 5.029749 -0.023854 -0.035369 -0.034007 -0.038351 3 C -0.035370 -0.023854 5.029763 0.375295 0.001753 0.002049 4 C 0.339178 -0.035369 0.375295 5.061497 -0.030480 -0.032924 5 H 0.352024 -0.034007 0.001753 -0.030480 0.608715 -0.040776 6 H 0.372526 -0.038351 0.002049 -0.032924 -0.040776 0.604333 7 H -0.030480 0.001752 -0.034009 0.352023 -0.014024 0.004663 8 H -0.032925 0.002049 -0.038350 0.372526 0.004663 -0.013179 9 C -0.009653 0.159112 -0.011951 -0.018637 -0.012453 0.002675 10 H 0.001367 -0.031327 0.001796 0.000292 0.000687 -0.000098 11 C -0.018637 -0.011949 0.159111 -0.009653 0.001399 0.000377 12 H 0.000292 0.001796 -0.031330 0.001367 -0.000069 0.000006 13 H 0.005444 0.000206 0.363141 -0.050000 -0.000175 -0.000125 14 H -0.050001 0.363142 0.000206 0.005444 -0.000703 -0.000811 15 C -0.030720 -0.044490 0.511380 -0.021560 0.000943 0.002114 16 C -0.021561 0.511381 -0.044490 -0.030720 0.003919 -0.006114 17 O -0.007166 -0.021066 -0.000631 0.001086 0.016354 0.000097 18 O 0.001087 -0.000631 -0.021065 -0.007167 -0.000046 -0.000035 19 C -0.000420 0.000315 0.000314 -0.000420 -0.000778 -0.000022 20 H 0.000098 -0.000132 -0.000132 0.000098 0.000316 -0.000002 21 H 0.000555 0.000908 0.000908 0.000555 -0.001633 0.000046 22 H 0.005456 -0.053713 0.006254 -0.000187 -0.000192 -0.000043 23 H -0.000187 0.006254 -0.053713 0.005456 0.000016 0.000006 7 8 9 10 11 12 1 C -0.030480 -0.032925 -0.009653 0.001367 -0.018637 0.000292 2 C 0.001752 0.002049 0.159112 -0.031327 -0.011949 0.001796 3 C -0.034009 -0.038350 -0.011951 0.001796 0.159111 -0.031330 4 C 0.352023 0.372526 -0.018637 0.000292 -0.009653 0.001367 5 H -0.014024 0.004663 -0.012453 0.000687 0.001399 -0.000069 6 H 0.004663 -0.013179 0.002675 -0.000098 0.000377 0.000006 7 H 0.608717 -0.040776 0.001399 -0.000069 -0.012455 0.000687 8 H -0.040776 0.604334 0.000377 0.000006 0.002675 -0.000098 9 C 0.001399 0.000377 4.956466 0.382447 0.452980 -0.039908 10 H -0.000069 0.000006 0.382447 0.551249 -0.039909 -0.001043 11 C -0.012455 0.002675 0.452980 -0.039909 4.956470 0.382447 12 H 0.000687 -0.000098 -0.039908 -0.001043 0.382447 0.551248 13 H -0.000702 -0.000811 0.001869 -0.000049 -0.014278 -0.001370 14 H -0.000175 -0.000125 -0.014278 -0.001370 0.001869 -0.000049 15 C 0.003918 -0.006113 -0.032991 0.002520 -0.034442 -0.006345 16 C 0.000943 0.002114 -0.034440 -0.006345 -0.032991 0.002521 17 O -0.000046 -0.000035 0.209171 -0.037955 -0.032245 0.002415 18 O 0.016355 0.000097 -0.032245 0.002415 0.209173 -0.037954 19 C -0.000778 -0.000022 -0.052126 0.005572 -0.052125 0.005572 20 H 0.000316 -0.000002 0.003054 0.000111 0.003054 0.000111 21 H -0.001634 0.000046 0.005197 -0.000368 0.005197 -0.000368 22 H 0.000016 0.000006 0.001182 0.000553 -0.000002 0.000003 23 H -0.000192 -0.000043 -0.000002 0.000003 0.001182 0.000553 13 14 15 16 17 18 1 C 0.005444 -0.050001 -0.030720 -0.021561 -0.007166 0.001087 2 C 0.000206 0.363142 -0.044490 0.511381 -0.021066 -0.000631 3 C 0.363141 0.000206 0.511380 -0.044490 -0.000631 -0.021065 4 C -0.050000 0.005444 -0.021560 -0.030720 0.001086 -0.007167 5 H -0.000175 -0.000703 0.000943 0.003919 0.016354 -0.000046 6 H -0.000125 -0.000811 0.002114 -0.006114 0.000097 -0.000035 7 H -0.000702 -0.000175 0.003918 0.000943 -0.000046 0.016355 8 H -0.000811 -0.000125 -0.006113 0.002114 -0.000035 0.000097 9 C 0.001869 -0.014278 -0.032991 -0.034440 0.209171 -0.032245 10 H -0.000049 -0.001370 0.002520 -0.006345 -0.037955 0.002415 11 C -0.014278 0.001869 -0.034442 -0.032991 -0.032245 0.209173 12 H -0.001370 -0.000049 -0.006345 0.002521 0.002415 -0.037954 13 H 0.610286 -0.000004 -0.041431 0.007152 -0.000023 0.001399 14 H -0.000004 0.610285 0.007152 -0.041431 0.001399 -0.000023 15 C -0.041431 0.007152 4.926696 0.551143 0.000992 0.001072 16 C 0.007152 -0.041431 0.551143 4.926692 0.001072 0.000992 17 O -0.000023 0.001399 0.000992 0.001072 8.238475 -0.040236 18 O 0.001399 -0.000023 0.001072 0.000992 -0.040236 8.238471 19 C -0.000094 -0.000094 -0.000148 -0.000148 0.246434 0.246435 20 H 0.000001 0.000001 0.000013 0.000013 -0.037520 -0.037521 21 H 0.000011 0.000011 -0.000070 -0.000070 -0.047738 -0.047738 22 H -0.000136 -0.007465 -0.050672 0.368703 -0.000032 0.000002 23 H -0.007465 -0.000136 0.368703 -0.050672 0.000002 -0.000032 19 20 21 22 23 1 C -0.000420 0.000098 0.000555 0.005456 -0.000187 2 C 0.000315 -0.000132 0.000908 -0.053713 0.006254 3 C 0.000314 -0.000132 0.000908 0.006254 -0.053713 4 C -0.000420 0.000098 0.000555 -0.000187 0.005456 5 H -0.000778 0.000316 -0.001633 -0.000192 0.000016 6 H -0.000022 -0.000002 0.000046 -0.000043 0.000006 7 H -0.000778 0.000316 -0.001634 0.000016 -0.000192 8 H -0.000022 -0.000002 0.000046 0.000006 -0.000043 9 C -0.052126 0.003054 0.005197 0.001182 -0.000002 10 H 0.005572 0.000111 -0.000368 0.000553 0.000003 11 C -0.052125 0.003054 0.005197 -0.000002 0.001182 12 H 0.005572 0.000111 -0.000368 0.000003 0.000553 13 H -0.000094 0.000001 0.000011 -0.000136 -0.007465 14 H -0.000094 0.000001 0.000011 -0.007465 -0.000136 15 C -0.000148 0.000013 -0.000070 -0.050672 0.368703 16 C -0.000148 0.000013 -0.000070 0.368703 -0.050672 17 O 0.246434 -0.037520 -0.047738 -0.000032 0.000002 18 O 0.246435 -0.037521 -0.047738 0.000002 -0.000032 19 C 4.680549 0.364831 0.357228 0.000000 0.000000 20 H 0.364831 0.610351 -0.062044 0.000000 0.000000 21 H 0.357228 -0.062044 0.641501 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.622236 -0.007450 23 H 0.000000 0.000000 0.000000 -0.007450 0.622237 Mulliken charges: 1 1 C -0.277701 2 C -0.157069 3 C -0.157076 4 C -0.277701 5 H 0.144550 6 H 0.143587 7 H 0.144551 8 H 0.143585 9 C 0.082752 10 H 0.169514 11 C 0.082753 12 H 0.169516 13 H 0.127153 14 H 0.127154 15 C -0.107665 16 C -0.107664 17 O -0.492805 18 O -0.492806 19 C 0.199924 20 H 0.154988 21 H 0.149496 22 H 0.115482 23 H 0.115481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010435 2 C -0.029916 3 C -0.029922 4 C 0.010436 9 C 0.252266 11 C 0.252270 15 C 0.007817 16 C 0.007818 17 O -0.492805 18 O -0.492806 19 C 0.504408 APT charges: 1 1 C -0.861224 2 C -0.592976 3 C -0.592973 4 C -0.861223 5 H 0.334924 6 H 0.546143 7 H 0.334917 8 H 0.546143 9 C -0.365245 10 H 0.517983 11 C -0.365229 12 H 0.517968 13 H 0.460219 14 H 0.460216 15 C -0.484298 16 C -0.484298 17 O -0.345459 18 O -0.345462 19 C -0.539856 20 H 0.630640 21 H 0.319925 22 H 0.584584 23 H 0.584583 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019843 2 C -0.132759 3 C -0.132754 4 C 0.019837 9 C 0.152738 11 C 0.152739 15 C 0.100284 16 C 0.100286 17 O -0.345459 18 O -0.345462 19 C 0.410708 Electronic spatial extent (au): = 1390.8941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2097 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8577 YY= -66.1588 ZZ= -61.7288 XY= 0.0000 XZ= -2.6016 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2759 YY= -1.5771 ZZ= 2.8530 XY= 0.0000 XZ= -2.6016 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8806 YYY= -0.0001 ZZZ= -2.9508 XYY= 5.2690 XXY= -0.0002 XXZ= 1.4962 XZZ= -3.9429 YZZ= -0.0002 YYZ= -5.0907 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6527 YYYY= -454.7219 ZZZZ= -407.1403 XXXY= -0.0003 XXXZ= -19.5339 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= 0.3714 ZZZY= 0.0002 XXYY= -253.5632 XXZZ= -216.4420 YYZZ= -137.9504 XXYZ= 0.0004 YYXZ= -3.5041 ZZXY= 0.0005 N-N= 6.604847810600D+02 E-N=-2.486023328528D+03 KE= 4.958093640984D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.538 0.000 175.148 -1.195 0.000 128.422 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 0.000889653 0.008982514 0.012543169 2 6 0.019804255 -0.001096894 -0.007025451 3 6 0.019801236 0.001097695 -0.007026639 4 6 0.000890749 -0.008983396 0.012544628 5 1 -0.008482055 -0.000239787 -0.003087894 6 1 0.004649349 -0.001710892 -0.004545415 7 1 -0.008483430 0.000239958 -0.003087552 8 1 0.004649086 0.001711062 -0.004545279 9 6 0.001343741 0.021224724 0.022354047 10 1 0.003594047 -0.005363365 -0.009559866 11 6 0.001345763 -0.021226596 0.022350773 12 1 0.003598624 0.005364964 -0.009561159 13 1 -0.004468563 -0.000258762 0.000203876 14 1 -0.004469149 0.000260482 0.000202860 15 6 -0.018751129 0.018684795 0.000432071 16 6 -0.018752617 -0.018686282 0.000429266 17 8 0.007530674 -0.017448394 -0.001526689 18 8 0.007527728 0.017447683 -0.001526575 19 6 -0.021050980 0.000000225 -0.021549471 20 1 0.000673030 -0.000000313 0.008314921 21 1 0.007453708 0.000000176 -0.001845932 22 1 0.000353230 0.000822647 -0.002244073 23 1 0.000353051 -0.000822244 -0.002243617 ------------------------------------------------------------------- Cartesian Forces: Max 0.022354047 RMS 0.010074735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015312188 RMS 0.003643845 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 --- -0.04346 0.00052 0.00057 0.00209 0.00369 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 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35164 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40716 0.40994 0.43345 Eigenvectors required to have negative eigenvalues: R5 R9 D75 D73 D82 1 -0.55205 -0.55204 0.18644 -0.18643 -0.13884 D78 R17 D69 D71 D56 1 0.13883 0.13838 0.11772 -0.11771 0.11477 RFO step: Lambda0=4.428857852D-03 Lambda=-1.42168282D-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)= 0.03191042 RMS(Int)= 0.00050421 Iteration 2 RMS(Cart)= 0.00052603 RMS(Int)= 0.00021428 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84863 0.00305 0.00000 0.00835 0.00847 2.85710 R2 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R3 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R4 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R5 4.05260 0.00079 0.00000 0.17509 0.17526 4.22786 R6 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R7 2.62797 0.01531 0.00000 -0.00358 -0.00383 2.62414 R8 2.84863 0.00305 0.00000 0.00835 0.00848 2.85710 R9 4.05257 0.00079 0.00000 0.17512 0.17529 4.22786 R10 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R11 2.62798 0.01531 0.00000 -0.00359 -0.00383 2.62415 R12 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R13 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R14 4.29206 0.00202 0.00000 0.05761 0.05767 4.34974 R15 4.29203 0.00202 0.00000 0.05761 0.05768 4.34971 R16 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R17 2.64724 0.00405 0.00000 -0.01757 -0.01702 2.63021 R18 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64270 R19 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R20 2.66901 -0.00857 0.00000 -0.02612 -0.02631 2.64270 R21 2.65761 -0.01366 0.00000 -0.00169 -0.00221 2.65540 R22 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R23 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R24 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70705 R25 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70705 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07269 A1 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A2 1.91821 -0.00015 0.00000 0.00338 0.00377 1.92198 A3 1.88374 0.00038 0.00000 -0.00509 -0.00512 1.87862 A4 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A5 1.91227 0.00039 0.00000 -0.00330 -0.00302 1.90925 A6 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A7 1.69706 -0.00308 0.00000 -0.03395 -0.03401 1.66304 A8 2.00368 0.00024 0.00000 0.01006 0.01001 2.01369 A9 2.09764 -0.00051 0.00000 0.00063 0.00113 2.09877 A10 1.71089 0.00004 0.00000 0.00503 0.00553 1.71642 A11 1.66907 0.00668 0.00000 0.03128 0.03105 1.70012 A12 2.10637 -0.00134 0.00000 -0.01238 -0.01280 2.09357 A13 1.69704 -0.00308 0.00000 -0.03395 -0.03401 1.66303 A14 2.00369 0.00024 0.00000 0.01005 0.01000 2.01369 A15 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A16 1.71090 0.00004 0.00000 0.00503 0.00553 1.71643 A17 1.66907 0.00668 0.00000 0.03128 0.03105 1.70012 A18 2.10636 -0.00134 0.00000 -0.01238 -0.01279 2.09356 A19 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A20 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A21 1.91227 0.00039 0.00000 -0.00330 -0.00302 1.90925 A22 1.91820 -0.00015 0.00000 0.00338 0.00377 1.92197 A23 1.88375 0.00038 0.00000 -0.00509 -0.00512 1.87862 A24 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A25 2.14660 -0.00067 0.00000 0.00471 0.00484 2.15145 A26 2.14662 -0.00067 0.00000 0.00470 0.00484 2.15146 A27 1.53285 0.00303 0.00000 0.00500 0.00433 1.53719 A28 1.88088 -0.00063 0.00000 -0.00868 -0.00862 1.87226 A29 1.79135 0.00537 0.00000 0.01992 0.01976 1.81111 A30 2.30115 -0.00510 0.00000 -0.03762 -0.03741 2.26375 A31 1.94096 0.00391 0.00000 0.03389 0.03379 1.97476 A32 1.90599 -0.00242 0.00000 -0.00155 -0.00170 1.90428 A33 1.88090 -0.00063 0.00000 -0.00869 -0.00864 1.87226 A34 1.53279 0.00303 0.00000 0.00502 0.00435 1.53714 A35 1.79137 0.00537 0.00000 0.01991 0.01975 1.81112 A36 2.30116 -0.00510 0.00000 -0.03762 -0.03741 2.26376 A37 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A38 1.94097 0.00391 0.00000 0.03389 0.03379 1.97476 A39 2.05849 -0.00022 0.00000 0.00589 0.00565 2.06415 A40 2.11455 -0.00009 0.00000 -0.00849 -0.00857 2.10597 A41 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A42 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A43 2.11455 -0.00009 0.00000 -0.00849 -0.00857 2.10598 A44 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A45 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A49 1.89787 -0.00030 0.00000 0.00783 0.00759 1.90546 A50 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A51 1.89787 -0.00030 0.00000 0.00783 0.00759 1.90546 A52 2.02283 -0.00537 0.00000 -0.05677 -0.05658 1.96626 A53 1.07243 -0.00008 0.00000 -0.00571 -0.00590 1.06653 A54 1.81216 -0.00011 0.00000 -0.00101 -0.00103 1.81113 A55 1.81214 -0.00011 0.00000 -0.00101 -0.00103 1.81112 D1 -1.17334 -0.00264 0.00000 -0.02740 -0.02697 -1.20031 D2 -2.95952 -0.00120 0.00000 -0.01838 -0.01823 -2.97775 D3 0.58684 0.00322 0.00000 -0.01122 -0.01103 0.57581 D4 0.98946 -0.00238 0.00000 -0.01611 -0.01586 0.97360 D5 -0.79672 -0.00094 0.00000 -0.00709 -0.00712 -0.80384 D6 2.74964 0.00349 0.00000 0.00006 0.00008 2.74971 D7 2.99466 -0.00267 0.00000 -0.01915 -0.01887 2.97578 D8 1.20848 -0.00123 0.00000 -0.01013 -0.01013 1.19835 D9 -1.52835 0.00320 0.00000 -0.00297 -0.00294 -1.53129 D10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D11 2.15616 -0.00034 0.00000 0.00919 0.00934 2.16550 D12 -2.09892 0.00000 0.00000 0.00937 0.00941 -2.08951 D13 -2.15621 0.00034 0.00000 -0.00919 -0.00934 -2.16555 D14 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D15 2.02807 0.00035 0.00000 0.00018 0.00008 2.02815 D16 2.09888 0.00000 0.00000 -0.00936 -0.00941 2.08946 D17 -2.02813 -0.00035 0.00000 -0.00018 -0.00007 -2.02820 D18 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D19 -1.72179 0.00041 0.00000 -0.02538 -0.02540 -1.74719 D20 0.46337 -0.00052 0.00000 -0.01905 -0.01930 0.44407 D21 2.53228 0.00023 0.00000 -0.02016 -0.02025 2.51202 D22 -2.84953 -0.00168 0.00000 -0.02274 -0.02294 -2.87248 D23 1.10290 0.00276 0.00000 0.01804 0.01765 1.12055 D24 -0.90778 0.00326 0.00000 0.01409 0.01400 -0.89378 D25 -0.81763 -0.00210 0.00000 -0.01878 -0.01891 -0.83653 D26 3.13481 0.00234 0.00000 0.02200 0.02169 -3.12669 D27 1.12413 0.00284 0.00000 0.01804 0.01804 1.14216 D28 1.31388 -0.00195 0.00000 -0.02336 -0.02343 1.29045 D29 -1.01687 0.00249 0.00000 0.01742 0.01717 -0.99971 D30 -3.02755 0.00299 0.00000 0.01346 0.01351 -3.01404 D31 -0.61602 -0.00369 0.00000 0.00945 0.00927 -0.60675 D32 2.69899 -0.00133 0.00000 0.04104 0.04102 2.74000 D33 1.15995 -0.00333 0.00000 -0.01117 -0.01148 1.14847 D34 -1.80823 -0.00098 0.00000 0.02041 0.02027 -1.78796 D35 2.95427 0.00061 0.00000 0.01161 0.01131 2.96559 D36 -0.01391 0.00297 0.00000 0.04319 0.04306 0.02915 D37 1.17337 0.00264 0.00000 0.02739 0.02697 1.20033 D38 -0.98942 0.00238 0.00000 0.01611 0.01586 -0.97357 D39 -2.99463 0.00267 0.00000 0.01915 0.01887 -2.97576 D40 2.95955 0.00120 0.00000 0.01837 0.01822 2.97777 D41 0.79676 0.00094 0.00000 0.00709 0.00711 0.80387 D42 -1.20845 0.00123 0.00000 0.01013 0.01013 -1.19832 D43 -0.58681 -0.00322 0.00000 0.01122 0.01103 -0.57578 D44 -2.74960 -0.00349 0.00000 -0.00007 -0.00008 -2.74968 D45 1.52838 -0.00320 0.00000 0.00297 0.00294 1.53132 D46 -1.10293 -0.00276 0.00000 -0.01804 -0.01764 -1.12057 D47 2.84952 0.00168 0.00000 0.02274 0.02295 2.87246 D48 0.90776 -0.00326 0.00000 -0.01408 -0.01400 0.89377 D49 -3.13484 -0.00233 0.00000 -0.02199 -0.02168 3.12666 D50 0.81760 0.00211 0.00000 0.01879 0.01891 0.83651 D51 -1.12415 -0.00284 0.00000 -0.01804 -0.01803 -1.14218 D52 1.01685 -0.00249 0.00000 -0.01741 -0.01716 0.99969 D53 -1.31389 0.00195 0.00000 0.02337 0.02343 -1.29046 D54 3.02754 -0.00299 0.00000 -0.01346 -0.01351 3.01403 D55 0.61601 0.00369 0.00000 -0.00945 -0.00927 0.60674 D56 -2.69900 0.00134 0.00000 -0.04103 -0.04102 -2.74002 D57 -1.15994 0.00333 0.00000 0.01117 0.01148 -1.14847 D58 1.80823 0.00098 0.00000 -0.02041 -0.02027 1.78797 D59 -2.95427 -0.00061 0.00000 -0.01160 -0.01131 -2.96558 D60 0.01390 -0.00297 0.00000 -0.04319 -0.04306 -0.02915 D61 -0.46334 0.00052 0.00000 0.01904 0.01930 -0.44404 D62 1.72182 -0.00041 0.00000 0.02538 0.02540 1.74722 D63 -2.53224 -0.00023 0.00000 0.02016 0.02025 -2.51199 D64 -0.50833 0.00079 0.00000 0.02370 0.02383 -0.48449 D65 1.20927 0.00071 0.00000 0.02210 0.02219 1.23146 D66 0.50831 -0.00079 0.00000 -0.02370 -0.02383 0.48448 D67 -1.20931 -0.00071 0.00000 -0.02209 -0.02219 -1.23151 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 1.80640 0.00099 0.00000 -0.02189 -0.02158 1.78482 D70 -1.93360 -0.00477 0.00000 -0.01808 -0.01783 -1.95143 D71 -1.80644 -0.00099 0.00000 0.02190 0.02159 -1.78485 D72 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D73 2.54313 -0.00576 0.00000 0.00382 0.00376 2.54689 D74 1.93359 0.00477 0.00000 0.01809 0.01784 1.95143 D75 -2.54321 0.00576 0.00000 -0.00380 -0.00374 -2.54695 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.95620 0.00008 0.00000 -0.01350 -0.01347 1.94273 D78 -2.71088 0.00651 0.00000 0.00814 0.00839 -2.70248 D79 -0.03622 -0.00082 0.00000 -0.01265 -0.01257 -0.04878 D80 -1.95619 -0.00008 0.00000 0.01349 0.01346 -1.94273 D81 0.03625 0.00082 0.00000 0.01263 0.01255 0.04880 D82 2.71094 -0.00651 0.00000 -0.00816 -0.00841 2.70252 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.97000 -0.00234 0.00000 -0.03191 -0.03218 2.93781 D85 -2.96999 0.00234 0.00000 0.03191 0.03218 -2.93781 D86 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.05732 0.00152 0.00000 0.02046 0.02050 0.07782 D88 2.08576 0.00575 0.00000 0.05533 0.05565 2.14141 D89 -1.98670 -0.00038 0.00000 0.00155 0.00164 -1.98506 D90 -0.05733 -0.00152 0.00000 -0.02046 -0.02049 -0.07782 D91 -2.08577 -0.00575 0.00000 -0.05532 -0.05564 -2.14141 D92 1.98668 0.00038 0.00000 -0.00154 -0.00163 1.98505 D93 0.45638 0.00257 0.00000 0.01373 0.01388 0.47026 D94 1.56448 0.00246 0.00000 0.00748 0.00743 1.57191 D95 -1.56448 -0.00246 0.00000 -0.00748 -0.00743 -1.57191 D96 -0.45638 -0.00257 0.00000 -0.01373 -0.01388 -0.47025 D97 2.58755 0.00006 0.00000 0.00313 0.00322 2.59077 D98 -2.58754 -0.00006 0.00000 -0.00312 -0.00322 -2.59076 Item Value Threshold Converged? Maximum Force 0.015312 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121707 0.001800 NO RMS Displacement 0.031913 0.001200 NO Predicted change in Energy=-4.919508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710015 0.775938 1.435809 2 6 0 -1.135217 1.360215 0.107763 3 6 0 -1.135229 -1.360217 0.107729 4 6 0 -0.710008 -0.775981 1.435786 5 1 0 0.275666 1.170084 1.724467 6 1 0 -1.412926 1.141957 2.202149 7 1 0 0.275685 -1.170126 1.724407 8 1 0 -1.412895 -1.142030 2.202132 9 6 0 0.689512 0.695933 -1.003336 10 1 0 0.419150 1.382933 -1.785308 11 6 0 0.689509 -0.695916 -1.003343 12 1 0 0.419114 -1.382914 -1.785304 13 1 0 -0.999250 -2.436030 0.006091 14 1 0 -0.999222 2.436029 0.006159 15 6 0 -2.072577 -0.702575 -0.677893 16 6 0 -2.072571 0.702604 -0.677876 17 8 0 1.746856 1.153697 -0.210774 18 8 0 1.746858 -1.153694 -0.210796 19 6 0 2.384179 -0.000003 0.350366 20 1 0 3.445424 0.000000 0.067132 21 1 0 2.236936 -0.000013 1.437256 22 1 0 -2.656798 1.246450 -1.416130 23 1 0 -2.656806 -1.246398 -1.416163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511914 0.000000 3 C 2.551032 2.720432 0.000000 4 C 1.551919 2.551035 1.511913 0.000000 5 H 1.100110 2.154176 3.317663 2.200468 0.000000 6 H 1.102420 2.123962 3.274841 2.181717 1.755082 7 H 2.200468 3.317651 2.154173 1.100111 2.340210 8 H 2.181718 3.274862 2.123965 1.102420 2.902632 9 C 2.813273 2.237286 2.965114 3.174035 2.799464 10 H 3.466851 2.449549 3.677575 4.038731 3.519149 11 C 3.174033 2.965107 2.237286 2.813256 3.330791 12 H 4.038706 3.677554 2.449505 3.466800 4.342450 13 H 3.527675 3.800040 1.089126 2.209853 4.193124 14 H 2.209851 1.089125 3.800039 3.527674 2.486069 15 C 2.917244 2.398125 1.388638 2.515873 3.846093 16 C 2.515870 1.388637 2.398128 2.917252 3.391756 17 O 2.981636 2.906968 3.837659 3.531430 2.431013 18 O 3.531433 3.837653 2.906981 2.981626 3.362974 19 C 3.369616 3.780899 3.780911 3.369610 2.775443 20 H 4.443314 4.778506 4.778517 4.443307 3.763406 21 H 3.047396 3.871588 3.871601 3.047393 2.301781 22 H 3.484954 2.156479 3.381128 4.001705 4.297502 23 H 4.001697 3.381126 2.156478 3.484957 4.929739 6 7 8 9 10 6 H 0.000000 7 H 2.902649 0.000000 8 H 2.283986 1.755082 0.000000 9 C 3.859315 3.330767 4.251265 0.000000 10 H 4.394814 4.342440 5.062757 1.075427 0.000000 11 C 4.251257 2.799418 3.859299 1.391850 2.237449 12 H 5.062719 3.519080 4.394762 2.237453 2.765846 13 H 4.218506 2.486078 2.582274 3.698656 4.450331 14 H 2.582275 4.193103 4.218522 2.626563 2.515978 15 C 3.483114 3.391752 2.987113 3.113017 3.432844 16 C 2.987090 3.846087 3.483144 2.781199 2.810325 17 O 3.975746 3.362948 4.590915 1.398456 2.072320 18 O 4.590921 2.430973 3.975727 2.273152 3.267472 19 C 4.376206 2.775414 4.376189 2.277879 3.214802 20 H 5.428253 3.763376 5.428234 3.037315 3.808198 21 H 3.900083 2.301766 3.900065 2.972432 3.949912 22 H 3.827543 4.929733 4.510427 3.416322 3.101028 23 H 4.510394 4.297499 3.827567 3.891133 4.063392 11 12 13 14 15 11 C 0.000000 12 H 1.075427 0.000000 13 H 2.626568 2.515930 0.000000 14 H 3.698647 4.450319 4.872059 0.000000 15 C 2.781202 2.810292 2.150519 3.386864 0.000000 16 C 3.113017 3.432823 3.386865 2.150521 1.405179 17 O 2.273151 3.267482 4.524850 3.038483 4.272238 18 O 1.398455 2.072323 3.038509 4.524835 3.874245 19 C 2.277878 3.214811 4.183341 4.183316 4.627482 20 H 3.037316 3.808219 5.068836 5.068810 5.612220 21 H 2.972429 3.949910 4.295965 4.295935 4.851737 22 H 3.891137 4.063382 4.281453 2.487079 2.164488 23 H 3.416325 3.100997 2.487071 4.281454 1.087248 16 17 18 19 20 16 C 0.000000 17 O 3.874234 0.000000 18 O 4.272241 2.307391 0.000000 19 C 4.627478 1.432509 1.432509 0.000000 20 H 5.612216 2.072048 2.072047 1.098392 0.000000 21 H 4.851732 2.070562 2.070564 1.096819 1.826933 22 H 1.087248 4.566580 5.158072 5.485034 6.402407 23 H 2.164488 5.158067 4.566592 5.485039 6.402413 21 22 23 21 H 0.000000 22 H 5.800355 0.000000 23 H 5.800361 2.492848 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 0.736098 -0.775941 1.424810 2 6 0 1.142123 -1.360216 0.090775 3 6 0 1.142134 1.360216 0.090745 4 6 0 0.736090 0.775978 1.424789 5 1 0 -0.245323 -1.170087 1.727638 6 1 0 1.449975 -1.141960 2.180944 7 1 0 -0.245343 1.170123 1.727581 8 1 0 1.449944 1.142026 2.180931 9 6 0 -0.698424 -0.695932 -0.993919 10 1 0 -0.439356 -1.382930 -1.779706 11 6 0 -0.698422 0.695917 -0.993924 12 1 0 -0.439320 1.382916 -1.779699 13 1 0 1.004704 2.436030 -0.008922 14 1 0 1.004678 -2.436029 -0.008860 15 6 0 2.068066 0.702576 -0.708300 16 6 0 2.068061 -0.702603 -0.708285 17 8 0 -1.744240 -1.153697 -0.186207 18 8 0 -1.744243 1.153693 -0.186226 19 6 0 -2.373413 0.000002 0.384057 20 1 0 -3.438629 -0.000001 0.116142 21 1 0 -2.210527 0.000010 1.468714 22 1 0 2.641591 -1.246448 -1.454881 23 1 0 2.641599 1.246400 -1.454909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063478 1.0591725 0.9899229 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 656.2951409506 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\dk1814\Desktop\TS\ex2exoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000001 -0.006237 0.000000 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=164757679. 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) = -500.486816081 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000207411 0.002875252 0.004856015 2 6 0.008641773 -0.000587408 -0.003667404 3 6 0.008640365 0.000587626 -0.003667495 4 6 -0.000207072 -0.002875497 0.004856504 5 1 -0.003322213 0.000540097 -0.001797775 6 1 0.001506680 -0.000581607 -0.001407148 7 1 -0.003322772 -0.000540087 -0.001797504 8 1 0.001506523 0.000581707 -0.001407152 9 6 -0.000817307 0.009551560 0.009110057 10 1 0.001635131 -0.002789197 -0.004251046 11 6 -0.000817142 -0.009552362 0.009108004 12 1 0.001637537 0.002789939 -0.004251940 13 1 -0.002388695 -0.000226838 0.000483097 14 1 -0.002389121 0.000227410 0.000482622 15 6 -0.008252537 0.006046883 0.001196594 16 6 -0.008253016 -0.006047406 0.001195805 17 8 0.004058090 -0.005743162 -0.001397944 18 8 0.004056808 0.005742889 -0.001397432 19 6 -0.007248784 0.000000184 -0.007829922 20 1 0.000424111 -0.000000103 0.003739005 21 1 0.003954932 -0.000000018 0.000137645 22 1 0.000582145 0.000240295 -0.001146412 23 1 0.000581976 -0.000240156 -0.001146172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009552362 RMS 0.004100085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005749322 RMS 0.001407927 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 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 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 --- 0.08240 0.08398 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16235 Eigenvalues --- 0.16921 0.18900 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40713 0.40993 0.43289 Eigenvectors required to have negative eigenvalues: R5 R9 D75 D73 D82 1 -0.55577 -0.55576 0.18265 -0.18265 -0.14313 D78 R17 D69 D71 D56 1 0.14312 0.13454 0.11444 -0.11443 0.11014 RFO step: Lambda0=7.655030144D-04 Lambda=-3.68533783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02750954 RMS(Int)= 0.00035326 Iteration 2 RMS(Cart)= 0.00034700 RMS(Int)= 0.00016647 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R2 2.93270 0.00133 0.00000 0.01205 0.01197 2.94467 R3 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R4 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R5 4.22786 0.00084 0.00000 0.12827 0.12840 4.35626 R6 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R7 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R8 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R9 4.22786 0.00084 0.00000 0.12828 0.12841 4.35627 R10 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R11 2.62415 0.00575 0.00000 -0.00474 -0.00487 2.61927 R12 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 4.34974 0.00153 0.00000 0.07377 0.07377 4.42350 R15 4.34971 0.00153 0.00000 0.07378 0.07378 4.42349 R16 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R17 2.63021 0.00240 0.00000 -0.00817 -0.00775 2.62247 R18 2.64270 -0.00220 0.00000 -0.01144 -0.01144 2.63126 R19 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R20 2.64270 -0.00220 0.00000 -0.01144 -0.01144 2.63126 R21 2.65540 -0.00454 0.00000 0.00382 0.00355 2.65895 R22 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R23 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R24 2.70705 -0.00401 0.00000 -0.01495 -0.01506 2.69199 R25 2.70705 -0.00401 0.00000 -0.01495 -0.01506 2.69199 R26 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07597 R27 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A2 1.92198 -0.00001 0.00000 -0.00742 -0.00717 1.91481 A3 1.87862 0.00009 0.00000 -0.00032 -0.00036 1.87826 A4 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A5 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A6 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A7 1.66304 -0.00129 0.00000 -0.02531 -0.02527 1.63777 A8 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A9 2.09877 -0.00030 0.00000 0.00094 0.00118 2.09995 A10 1.71642 0.00018 0.00000 0.01636 0.01658 1.73301 A11 1.70012 0.00291 0.00000 0.02258 0.02245 1.72257 A12 2.09357 -0.00069 0.00000 -0.01169 -0.01211 2.08146 A13 1.66303 -0.00129 0.00000 -0.02531 -0.02527 1.63776 A14 2.01369 0.00020 0.00000 0.00481 0.00491 2.01861 A15 2.09878 -0.00030 0.00000 0.00094 0.00117 2.09995 A16 1.71643 0.00018 0.00000 0.01635 0.01658 1.73301 A17 1.70012 0.00291 0.00000 0.02258 0.02245 1.72257 A18 2.09356 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A19 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A20 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A21 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A22 1.92197 -0.00001 0.00000 -0.00741 -0.00717 1.91481 A23 1.87862 0.00009 0.00000 -0.00032 -0.00036 1.87826 A24 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A25 2.15145 0.00000 0.00000 0.00510 0.00493 2.15638 A26 2.15146 0.00000 0.00000 0.00510 0.00492 2.15639 A27 1.53719 0.00144 0.00000 0.00835 0.00786 1.54504 A28 1.87226 -0.00033 0.00000 -0.00652 -0.00651 1.86575 A29 1.81111 0.00233 0.00000 0.03133 0.03126 1.84237 A30 2.26375 -0.00235 0.00000 -0.03651 -0.03633 2.22741 A31 1.97476 0.00161 0.00000 0.02146 0.02098 1.99573 A32 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A33 1.87226 -0.00033 0.00000 -0.00653 -0.00651 1.86575 A34 1.53714 0.00144 0.00000 0.00838 0.00789 1.54503 A35 1.81112 0.00233 0.00000 0.03132 0.03125 1.84237 A36 2.26376 -0.00235 0.00000 -0.03652 -0.03634 2.22742 A37 1.90428 -0.00095 0.00000 -0.00063 -0.00087 1.90341 A38 1.97476 0.00161 0.00000 0.02146 0.02097 1.99574 A39 2.06415 -0.00015 0.00000 0.00346 0.00333 2.06748 A40 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A41 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A42 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A43 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A44 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A45 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87552 A48 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91641 A50 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A51 1.90546 -0.00010 0.00000 0.01089 0.01094 1.91641 A52 1.96626 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A53 1.06653 -0.00019 0.00000 -0.00780 -0.00789 1.05865 A54 1.81113 -0.00015 0.00000 -0.00277 -0.00276 1.80837 A55 1.81112 -0.00015 0.00000 -0.00276 -0.00276 1.80836 D1 -1.20031 -0.00110 0.00000 -0.01960 -0.01938 -1.21969 D2 -2.97775 -0.00069 0.00000 -0.02616 -0.02615 -3.00389 D3 0.57581 0.00147 0.00000 -0.00837 -0.00825 0.56755 D4 0.97360 -0.00100 0.00000 -0.01192 -0.01184 0.96175 D5 -0.80384 -0.00059 0.00000 -0.01848 -0.01860 -0.82245 D6 2.74971 0.00157 0.00000 -0.00070 -0.00071 2.74900 D7 2.97578 -0.00111 0.00000 -0.01641 -0.01626 2.95952 D8 1.19835 -0.00070 0.00000 -0.02296 -0.02302 1.17532 D9 -1.53129 0.00146 0.00000 -0.00518 -0.00513 -1.53642 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 2.16550 -0.00007 0.00000 -0.00201 -0.00192 2.16359 D12 -2.08951 0.00004 0.00000 0.00208 0.00213 -2.08738 D13 -2.16555 0.00007 0.00000 0.00202 0.00193 -2.16362 D14 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D15 2.02815 0.00011 0.00000 0.00409 0.00405 2.03220 D16 2.08946 -0.00004 0.00000 -0.00207 -0.00211 2.08735 D17 -2.02820 -0.00011 0.00000 -0.00408 -0.00404 -2.03223 D18 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D19 -1.74719 -0.00017 0.00000 -0.02732 -0.02735 -1.77454 D20 0.44407 -0.00046 0.00000 -0.02549 -0.02572 0.41835 D21 2.51202 -0.00020 0.00000 -0.02309 -0.02320 2.48882 D22 -2.87248 -0.00103 0.00000 -0.02575 -0.02589 -2.89837 D23 1.12055 0.00101 0.00000 0.01167 0.01143 1.13198 D24 -0.89378 0.00115 0.00000 0.00068 0.00067 -0.89312 D25 -0.83653 -0.00107 0.00000 -0.02324 -0.02347 -0.86001 D26 -3.12669 0.00097 0.00000 0.01418 0.01385 -3.11284 D27 1.14216 0.00111 0.00000 0.00319 0.00308 1.14525 D28 1.29045 -0.00100 0.00000 -0.02567 -0.02571 1.26473 D29 -0.99971 0.00104 0.00000 0.01175 0.01160 -0.98810 D30 -3.01404 0.00118 0.00000 0.00076 0.00084 -3.01320 D31 -0.60675 -0.00163 0.00000 0.00762 0.00750 -0.59924 D32 2.74000 -0.00045 0.00000 0.04463 0.04461 2.78461 D33 1.14847 -0.00144 0.00000 -0.00814 -0.00825 1.14022 D34 -1.78796 -0.00025 0.00000 0.02887 0.02886 -1.75911 D35 2.96559 0.00042 0.00000 0.02218 0.02190 2.98748 D36 0.02915 0.00160 0.00000 0.05918 0.05900 0.08815 D37 1.20033 0.00110 0.00000 0.01959 0.01938 1.21971 D38 -0.97357 0.00100 0.00000 0.01191 0.01183 -0.96174 D39 -2.97576 0.00111 0.00000 0.01640 0.01625 -2.95950 D40 2.97777 0.00069 0.00000 0.02615 0.02614 3.00391 D41 0.80387 0.00059 0.00000 0.01847 0.01859 0.82246 D42 -1.19832 0.00070 0.00000 0.02295 0.02301 -1.17531 D43 -0.57578 -0.00147 0.00000 0.00837 0.00825 -0.56753 D44 -2.74968 -0.00157 0.00000 0.00068 0.00070 -2.74898 D45 1.53132 -0.00146 0.00000 0.00517 0.00512 1.53644 D46 -1.12057 -0.00101 0.00000 -0.01165 -0.01142 -1.13199 D47 2.87246 0.00103 0.00000 0.02575 0.02589 2.89836 D48 0.89377 -0.00115 0.00000 -0.00068 -0.00066 0.89311 D49 3.12666 -0.00097 0.00000 -0.01416 -0.01383 3.11283 D50 0.83651 0.00107 0.00000 0.02324 0.02348 0.86000 D51 -1.14218 -0.00111 0.00000 -0.00318 -0.00308 -1.14525 D52 0.99969 -0.00104 0.00000 -0.01174 -0.01160 0.98809 D53 -1.29046 0.00100 0.00000 0.02567 0.02572 -1.26474 D54 3.01403 -0.00118 0.00000 -0.00076 -0.00084 3.01319 D55 0.60674 0.00163 0.00000 -0.00762 -0.00750 0.59924 D56 -2.74002 0.00045 0.00000 -0.04462 -0.04460 -2.78462 D57 -1.14847 0.00144 0.00000 0.00813 0.00825 -1.14022 D58 1.78797 0.00025 0.00000 -0.02887 -0.02885 1.75911 D59 -2.96558 -0.00042 0.00000 -0.02218 -0.02190 -2.98748 D60 -0.02915 -0.00160 0.00000 -0.05918 -0.05900 -0.08815 D61 -0.44404 0.00046 0.00000 0.02548 0.02571 -0.41833 D62 1.74722 0.00017 0.00000 0.02731 0.02734 1.77456 D63 -2.51199 0.00020 0.00000 0.02308 0.02319 -2.48880 D64 -0.48449 0.00060 0.00000 0.03148 0.03147 -0.45302 D65 1.23146 0.00048 0.00000 0.02844 0.02843 1.25990 D66 0.48448 -0.00060 0.00000 -0.03148 -0.03147 0.45301 D67 -1.23151 -0.00048 0.00000 -0.02843 -0.02842 -1.25993 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 1.78482 0.00053 0.00000 -0.01254 -0.01250 1.77232 D70 -1.95143 -0.00209 0.00000 -0.03277 -0.03259 -1.98402 D71 -1.78485 -0.00053 0.00000 0.01256 0.01253 -1.77233 D72 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D73 2.54689 -0.00262 0.00000 -0.02020 -0.02006 2.52684 D74 1.95143 0.00209 0.00000 0.03278 0.03260 1.98402 D75 -2.54695 0.00262 0.00000 0.02024 0.02010 -2.52685 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.94273 -0.00021 0.00000 -0.01921 -0.01914 1.92359 D78 -2.70248 0.00288 0.00000 0.00998 0.01050 -2.69198 D79 -0.04878 -0.00057 0.00000 -0.02683 -0.02685 -0.07563 D80 -1.94273 0.00021 0.00000 0.01920 0.01913 -1.92360 D81 0.04880 0.00057 0.00000 0.02681 0.02683 0.07563 D82 2.70252 -0.00289 0.00000 -0.01002 -0.01053 2.69199 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.93781 -0.00118 0.00000 -0.03713 -0.03729 2.90052 D85 -2.93781 0.00118 0.00000 0.03713 0.03729 -2.90052 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.07782 0.00102 0.00000 0.04303 0.04320 0.12102 D88 2.14141 0.00278 0.00000 0.06248 0.06254 2.20395 D89 -1.98506 0.00027 0.00000 0.02237 0.02239 -1.96267 D90 -0.07782 -0.00102 0.00000 -0.04302 -0.04319 -0.12102 D91 -2.14141 -0.00278 0.00000 -0.06247 -0.06253 -2.20394 D92 1.98505 -0.00027 0.00000 -0.02236 -0.02238 1.96267 D93 0.47026 0.00106 0.00000 0.01263 0.01267 0.48292 D94 1.57191 0.00082 0.00000 0.00367 0.00365 1.57556 D95 -1.57191 -0.00082 0.00000 -0.00367 -0.00364 -1.57555 D96 -0.47025 -0.00106 0.00000 -0.01262 -0.01267 -0.48292 D97 2.59077 0.00012 0.00000 0.00448 0.00451 2.59528 D98 -2.59076 -0.00012 0.00000 -0.00448 -0.00451 -2.59527 Item Value Threshold Converged? Maximum Force 0.005749 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.117760 0.001800 NO RMS Displacement 0.027468 0.001200 NO Predicted change in Energy=-1.622523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721230 0.779107 1.438141 2 6 0 -1.170029 1.363999 0.115045 3 6 0 -1.170040 -1.364002 0.115012 4 6 0 -0.721226 -0.779147 1.438119 5 1 0 0.261873 1.181972 1.705774 6 1 0 -1.410813 1.141709 2.213043 7 1 0 0.261884 -1.182015 1.705724 8 1 0 -1.410794 -1.141775 2.213022 9 6 0 0.731424 0.693884 -1.002777 10 1 0 0.455072 1.351315 -1.809789 11 6 0 0.731423 -0.693865 -1.002790 12 1 0 0.455062 -1.351285 -1.809808 13 1 0 -1.061559 -2.443013 0.015379 14 1 0 -1.061538 2.443012 0.015441 15 6 0 -2.111613 -0.703516 -0.658524 16 6 0 -2.111608 0.703540 -0.658508 17 8 0 1.797860 1.148516 -0.231542 18 8 0 1.797856 -1.148515 -0.231563 19 6 0 2.415297 -0.000005 0.342028 20 1 0 3.488955 -0.000005 0.109460 21 1 0 2.263338 -0.000015 1.429243 22 1 0 -2.677104 1.244290 -1.414888 23 1 0 -2.677115 -1.244243 -1.414917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.558323 2.728002 0.000000 4 C 1.558254 2.558325 1.514629 0.000000 5 H 1.095637 2.147999 3.326092 2.210003 0.000000 6 H 1.098853 2.123437 3.276934 2.183054 1.748377 7 H 2.210003 3.326082 2.147997 1.095637 2.363986 8 H 2.183055 3.276947 2.123439 1.098853 2.907733 9 C 2.841750 2.305234 3.016606 3.199685 2.791946 10 H 3.501451 2.519146 3.703890 4.058504 3.524938 11 C 3.199686 3.016601 2.305239 2.841742 3.327997 12 H 4.058498 3.703883 2.519137 3.501432 4.337514 13 H 3.538663 3.809862 1.089018 2.215506 4.213007 14 H 2.215505 1.089018 3.809862 3.538663 2.489753 15 C 2.920161 2.399919 1.386059 2.516904 3.844270 16 C 2.516902 1.386059 2.399920 2.920165 3.384101 17 O 3.044686 2.995817 3.904008 3.584613 2.472563 18 O 3.584610 3.903999 2.995823 3.044675 3.397600 19 C 3.412664 3.842732 3.842742 3.412661 2.809645 20 H 4.483086 4.854551 4.854560 4.483082 3.789372 21 H 3.084600 3.921181 3.921193 3.084599 2.340817 22 H 3.490216 2.150884 3.378613 4.007418 4.287191 23 H 4.007414 3.378612 2.150883 3.490218 4.925736 6 7 8 9 10 6 H 0.000000 7 H 2.907744 0.000000 8 H 2.283484 1.748377 0.000000 9 C 3.889887 3.327979 4.277862 0.000000 10 H 4.439441 4.337501 5.087236 1.076966 0.000000 11 C 4.277860 2.791918 3.889880 1.387749 2.215938 12 H 5.087223 3.524902 4.439423 2.215940 2.702600 13 H 4.219235 2.489756 2.577756 3.753871 4.475303 14 H 2.577758 4.212994 4.219246 2.703874 2.612159 15 C 3.484519 3.384098 2.988143 3.186549 3.483621 16 C 2.988128 3.844265 3.484539 2.863816 2.886677 17 O 4.033809 3.397587 4.638619 1.392401 2.082083 18 O 4.638618 2.472532 4.033792 2.264174 3.247002 19 C 4.409458 2.809626 4.409447 2.263937 3.209185 20 H 5.453099 3.789353 5.453086 3.053282 3.835887 21 H 3.926482 2.340809 3.926471 2.956853 3.948069 22 H 3.843943 4.925731 4.523116 3.477189 3.158786 23 H 4.523094 4.287188 3.843957 3.942629 4.086984 11 12 13 14 15 11 C 0.000000 12 H 1.076965 0.000000 13 H 2.703880 2.612148 0.000000 14 H 3.753865 4.475299 4.886026 0.000000 15 C 2.863820 2.886673 2.140703 3.384897 0.000000 16 C 3.186549 3.483618 3.384897 2.140704 1.407056 17 O 2.264173 3.247004 4.597426 3.148472 4.346989 18 O 1.392400 2.082084 3.148485 4.597414 3.957811 19 C 2.263937 3.209187 4.261867 4.261851 4.689237 20 H 3.053281 3.835891 5.165686 5.165672 5.696586 21 H 2.956853 3.948069 4.361444 4.361424 4.898355 22 H 3.942629 4.086984 4.272219 2.468366 2.164674 23 H 3.477196 3.158785 2.468363 4.272220 1.088259 16 17 18 19 20 16 C 0.000000 17 O 3.957807 0.000000 18 O 4.346987 2.297031 0.000000 19 C 4.689234 1.424540 1.424540 0.000000 20 H 5.696583 2.072483 2.072483 1.098558 0.000000 21 H 4.898351 2.072197 2.072197 1.097783 1.801101 22 H 1.088259 4.629771 5.210667 5.528795 6.472418 23 H 2.164674 5.210668 4.629779 5.528800 6.472423 21 22 23 21 H 0.000000 22 H 5.834839 0.000000 23 H 5.834845 2.488533 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 0.771152 -0.779112 1.417466 2 6 0 1.183555 -1.364001 0.082576 3 6 0 1.183566 1.364001 0.082551 4 6 0 0.771147 0.779142 1.417449 5 1 0 -0.204255 -1.181978 1.711916 6 1 0 1.481693 -1.141717 2.173195 7 1 0 -0.204267 1.182009 1.711873 8 1 0 1.481674 1.141767 2.173182 9 6 0 -0.747791 -0.693882 -0.982762 10 1 0 -0.493639 -1.351311 -1.797040 11 6 0 -0.747790 0.693867 -0.982771 12 1 0 -0.493629 1.351290 -1.797051 13 1 0 1.072397 2.443013 -0.014071 14 1 0 1.072378 -2.443013 -0.014023 15 6 0 2.103606 0.703517 -0.716478 16 6 0 2.103601 -0.703539 -0.716466 17 8 0 -1.792710 -1.148517 -0.182618 18 8 0 -1.792707 1.148515 -0.182631 19 6 0 -2.394211 0.000003 0.407647 20 1 0 -3.473835 0.000004 0.204563 21 1 0 -2.212541 0.000010 1.490293 22 1 0 2.648175 -1.244286 -1.488047 23 1 0 2.648185 1.244247 -1.488068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097702 1.0247720 0.9593585 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 652.1141272867 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\dk1814\Desktop\TS\ex2exoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000001 -0.005302 0.000000 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=164757679. 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) = -500.488547178 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.000470062 -0.000035833 0.000447571 2 6 0.000989070 0.000058215 -0.000511090 3 6 0.000989026 -0.000057978 -0.000510826 4 6 -0.000470083 0.000035765 0.000447577 5 1 -0.000231900 0.000222826 -0.000408883 6 1 0.000004918 -0.000012619 0.000041862 7 1 -0.000232029 -0.000222872 -0.000408705 8 1 0.000004844 0.000012662 0.000041818 9 6 -0.000532762 0.001378802 0.001105582 10 1 0.000290416 -0.000356331 -0.000551687 11 6 -0.000532903 -0.001379161 0.001104950 12 1 0.000290899 0.000356516 -0.000551941 13 1 -0.000296004 -0.000081756 0.000328284 14 1 -0.000296063 0.000081760 0.000328205 15 6 -0.001318247 0.000251546 -0.000002220 16 6 -0.001318110 -0.000251644 -0.000002244 17 8 0.001349155 -0.000041672 -0.000355328 18 8 0.001348955 0.000041659 -0.000355390 19 6 0.000131933 0.000000086 -0.000640137 20 1 0.000049397 0.000000003 0.000214830 21 1 0.000253539 0.000000018 0.000344390 22 1 -0.000001981 -0.000008955 -0.000053325 23 1 -0.000002007 0.000008962 -0.000053296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379161 RMS 0.000542246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011194 RMS 0.000248542 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 0.00058 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40976 0.43200 Eigenvectors required to have negative eigenvalues: R5 R9 D75 D73 D82 1 0.55807 0.55807 -0.17998 0.17997 0.14545 D78 R17 D69 D71 D31 1 -0.14544 -0.13254 -0.11205 0.11205 0.10535 RFO step: Lambda0=3.107090976D-06 Lambda=-2.23010698D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855411 RMS(Int)= 0.00007627 Iteration 2 RMS(Cart)= 0.00006826 RMS(Int)= 0.00004331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R2 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94500 R3 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R4 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R5 4.35626 0.00064 0.00000 0.02341 0.02344 4.37970 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R8 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R9 4.35627 0.00064 0.00000 0.02336 0.02339 4.37966 R10 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R11 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 4.42350 0.00052 0.00000 -0.00011 -0.00013 4.42337 R15 4.42349 0.00052 0.00000 -0.00009 -0.00011 4.42338 R16 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R17 2.62247 0.00089 0.00000 0.00196 0.00205 2.62451 R18 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R19 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R20 2.63126 0.00053 0.00000 0.00103 0.00110 2.63235 R21 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R22 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R23 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R24 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R25 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R26 2.07597 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A2 1.91481 0.00000 0.00000 -0.00491 -0.00494 1.90987 A3 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A4 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A5 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A6 1.84367 0.00003 0.00000 0.00027 0.00029 1.84396 A7 1.63777 -0.00025 0.00000 -0.00361 -0.00363 1.63415 A8 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01679 A9 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A10 1.73301 0.00002 0.00000 0.00629 0.00628 1.73929 A11 1.72257 0.00058 0.00000 0.00437 0.00439 1.72696 A12 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A13 1.63776 -0.00025 0.00000 -0.00359 -0.00361 1.63415 A14 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A15 2.09995 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A16 1.73301 0.00002 0.00000 0.00628 0.00628 1.73929 A17 1.72257 0.00058 0.00000 0.00438 0.00440 1.72697 A18 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A19 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A20 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A21 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A22 1.91481 0.00000 0.00000 -0.00491 -0.00494 1.90987 A23 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A24 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A25 2.15638 0.00021 0.00000 -0.00157 -0.00160 2.15478 A26 2.15639 0.00021 0.00000 -0.00159 -0.00161 2.15477 A27 1.54504 0.00016 0.00000 -0.00002 -0.00005 1.54499 A28 1.86575 -0.00010 0.00000 -0.00145 -0.00145 1.86430 A29 1.84237 0.00054 0.00000 0.01944 0.01947 1.86184 A30 2.22741 -0.00024 0.00000 -0.00793 -0.00793 2.21948 A31 1.99573 0.00010 0.00000 -0.00079 -0.00085 1.99488 A32 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A33 1.86575 -0.00010 0.00000 -0.00144 -0.00144 1.86431 A34 1.54503 0.00016 0.00000 0.00001 -0.00003 1.54500 A35 1.84237 0.00054 0.00000 0.01944 0.01947 1.86184 A36 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21948 A37 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A38 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A39 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A40 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A41 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A42 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A43 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A44 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A45 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A46 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A47 1.87552 0.00038 0.00000 -0.00165 -0.00189 1.87364 A48 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A49 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91910 A50 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A51 1.91641 -0.00023 0.00000 0.00258 0.00270 1.91910 A52 1.92298 0.00018 0.00000 -0.00302 -0.00308 1.91990 A53 1.05865 -0.00018 0.00000 0.00262 0.00262 1.06126 A54 1.80837 0.00013 0.00000 0.01428 0.01424 1.82261 A55 1.80836 0.00013 0.00000 0.01429 0.01425 1.82261 D1 -1.21969 -0.00022 0.00000 -0.00319 -0.00320 -1.22289 D2 -3.00389 -0.00011 0.00000 -0.00810 -0.00810 -3.01200 D3 0.56755 0.00029 0.00000 -0.00038 -0.00039 0.56717 D4 0.96175 -0.00025 0.00000 -0.00328 -0.00329 0.95846 D5 -0.82245 -0.00014 0.00000 -0.00819 -0.00820 -0.83064 D6 2.74900 0.00025 0.00000 -0.00047 -0.00048 2.74852 D7 2.95952 -0.00023 0.00000 -0.00461 -0.00462 2.95490 D8 1.17532 -0.00012 0.00000 -0.00953 -0.00953 1.16579 D9 -1.53642 0.00027 0.00000 -0.00181 -0.00181 -1.53823 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 2.16359 0.00000 0.00000 -0.00416 -0.00419 2.15940 D12 -2.08738 0.00000 0.00000 -0.00232 -0.00233 -2.08971 D13 -2.16362 0.00000 0.00000 0.00420 0.00423 -2.15939 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D15 2.03220 0.00000 0.00000 0.00187 0.00188 2.03408 D16 2.08735 0.00000 0.00000 0.00236 0.00238 2.08973 D17 -2.03223 0.00000 0.00000 -0.00182 -0.00183 -2.03406 D18 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D19 -1.77454 -0.00015 0.00000 -0.00489 -0.00485 -1.77939 D20 0.41835 -0.00011 0.00000 -0.00607 -0.00605 0.41230 D21 2.48882 -0.00013 0.00000 -0.00451 -0.00449 2.48433 D22 -2.89837 -0.00017 0.00000 -0.00766 -0.00768 -2.90604 D23 1.13198 0.00004 0.00000 0.00111 0.00110 1.13308 D24 -0.89312 0.00003 0.00000 -0.00653 -0.00652 -0.89964 D25 -0.86001 -0.00022 0.00000 -0.00932 -0.00935 -0.86935 D26 -3.11284 -0.00001 0.00000 -0.00055 -0.00057 -3.11341 D27 1.14525 -0.00002 0.00000 -0.00819 -0.00819 1.13705 D28 1.26473 -0.00010 0.00000 -0.00700 -0.00700 1.25773 D29 -0.98810 0.00011 0.00000 0.00178 0.00178 -0.98632 D30 -3.01320 0.00010 0.00000 -0.00586 -0.00584 -3.01904 D31 -0.59924 -0.00025 0.00000 0.00045 0.00045 -0.59879 D32 2.78461 -0.00015 0.00000 0.00185 0.00185 2.78647 D33 1.14022 -0.00022 0.00000 -0.00128 -0.00129 1.13893 D34 -1.75911 -0.00012 0.00000 0.00012 0.00011 -1.75899 D35 2.98748 0.00015 0.00000 0.00872 0.00872 2.99620 D36 0.08815 0.00025 0.00000 0.01012 0.01012 0.09827 D37 1.21971 0.00022 0.00000 0.00317 0.00318 1.22289 D38 -0.96174 0.00025 0.00000 0.00326 0.00327 -0.95846 D39 -2.95950 0.00023 0.00000 0.00459 0.00460 -2.95490 D40 3.00391 0.00011 0.00000 0.00809 0.00809 3.01200 D41 0.82246 0.00014 0.00000 0.00818 0.00819 0.83065 D42 -1.17531 0.00012 0.00000 0.00952 0.00952 -1.16579 D43 -0.56753 -0.00029 0.00000 0.00035 0.00035 -0.56718 D44 -2.74898 -0.00025 0.00000 0.00043 0.00044 -2.74853 D45 1.53644 -0.00027 0.00000 0.00177 0.00177 1.53821 D46 -1.13199 -0.00004 0.00000 -0.00110 -0.00109 -1.13308 D47 2.89836 0.00017 0.00000 0.00767 0.00769 2.90604 D48 0.89311 -0.00003 0.00000 0.00654 0.00653 0.89964 D49 3.11283 0.00001 0.00000 0.00056 0.00058 3.11341 D50 0.86000 0.00022 0.00000 0.00933 0.00936 0.86935 D51 -1.14525 0.00002 0.00000 0.00820 0.00820 -1.13705 D52 0.98809 -0.00011 0.00000 -0.00177 -0.00177 0.98632 D53 -1.26474 0.00010 0.00000 0.00700 0.00701 -1.25774 D54 3.01319 -0.00010 0.00000 0.00587 0.00585 3.01904 D55 0.59924 0.00025 0.00000 -0.00043 -0.00043 0.59881 D56 -2.78462 0.00015 0.00000 -0.00183 -0.00184 -2.78646 D57 -1.14022 0.00022 0.00000 0.00128 0.00128 -1.13893 D58 1.75911 0.00012 0.00000 -0.00013 -0.00012 1.75899 D59 -2.98748 -0.00015 0.00000 -0.00873 -0.00873 -2.99621 D60 -0.08815 -0.00025 0.00000 -0.01014 -0.01013 -0.09829 D61 -0.41833 0.00011 0.00000 0.00604 0.00602 -0.41231 D62 1.77456 0.00015 0.00000 0.00486 0.00482 1.77938 D63 -2.48880 0.00013 0.00000 0.00448 0.00445 -2.48434 D64 -0.45302 0.00014 0.00000 0.00675 0.00672 -0.44630 D65 1.25990 0.00019 0.00000 0.01613 0.01614 1.27604 D66 0.45301 -0.00014 0.00000 -0.00673 -0.00671 0.44630 D67 -1.25993 -0.00019 0.00000 -0.01609 -0.01611 -1.27603 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.77232 0.00001 0.00000 -0.00492 -0.00493 1.76739 D70 -1.98402 -0.00049 0.00000 -0.02149 -0.02150 -2.00551 D71 -1.77233 -0.00001 0.00000 0.00495 0.00497 -1.76736 D72 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 D73 2.52684 -0.00050 0.00000 -0.01653 -0.01653 2.51031 D74 1.98402 0.00049 0.00000 0.02148 0.02149 2.00551 D75 -2.52685 0.00050 0.00000 0.01656 0.01656 -2.51029 D76 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 1.92359 -0.00006 0.00000 -0.01615 -0.01609 1.90750 D78 -2.69198 0.00041 0.00000 -0.00706 -0.00702 -2.69900 D79 -0.07563 -0.00013 0.00000 -0.02396 -0.02396 -0.09960 D80 -1.92360 0.00006 0.00000 0.01615 0.01609 -1.90751 D81 0.07563 0.00013 0.00000 0.02397 0.02397 0.09960 D82 2.69199 -0.00041 0.00000 0.00703 0.00699 2.69898 D83 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D84 2.90052 -0.00009 0.00000 -0.00130 -0.00130 2.89922 D85 -2.90052 0.00009 0.00000 0.00129 0.00129 -2.89923 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.12102 0.00025 0.00000 0.03835 0.03837 0.15939 D88 2.20395 0.00038 0.00000 0.03700 0.03694 2.24089 D89 -1.96267 0.00043 0.00000 0.03476 0.03472 -1.92795 D90 -0.12102 -0.00025 0.00000 -0.03835 -0.03837 -0.15939 D91 -2.20394 -0.00038 0.00000 -0.03700 -0.03694 -2.24089 D92 1.96267 -0.00043 0.00000 -0.03477 -0.03473 1.92794 D93 0.48292 0.00017 0.00000 -0.00293 -0.00307 0.47986 D94 1.57556 0.00002 0.00000 0.00400 0.00400 1.57956 D95 -1.57555 -0.00002 0.00000 -0.00401 -0.00400 -1.57955 D96 -0.48292 -0.00017 0.00000 0.00293 0.00306 -0.47985 D97 2.59528 0.00007 0.00000 -0.00347 -0.00354 2.59174 D98 -2.59527 -0.00007 0.00000 0.00346 0.00353 -2.59174 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043259 0.001800 NO RMS Displacement 0.008540 0.001200 NO Predicted change in Energy=-1.118009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726424 0.779195 1.439178 2 6 0 -1.176665 1.364932 0.116519 3 6 0 -1.176659 -1.364930 0.116478 4 6 0 -0.726425 -0.779229 1.439157 5 1 0 0.256983 1.184581 1.701313 6 1 0 -1.413372 1.141851 2.216484 7 1 0 0.256978 -1.184624 1.701288 8 1 0 -1.413381 -1.141904 2.216448 9 6 0 0.739911 0.694424 -1.000888 10 1 0 0.460705 1.345257 -1.812660 11 6 0 0.739903 -0.694409 -1.000900 12 1 0 0.460707 -1.345218 -1.812695 13 1 0 -1.074689 -2.445093 0.021997 14 1 0 -1.074693 2.445096 0.022061 15 6 0 -2.119060 -0.704016 -0.656121 16 6 0 -2.119060 0.704036 -0.656102 17 8 0 1.820751 1.148041 -0.248289 18 8 0 1.820745 -1.148046 -0.248311 19 6 0 2.426966 -0.000011 0.339026 20 1 0 3.504549 -0.000011 0.127778 21 1 0 2.256781 -0.000020 1.424491 22 1 0 -2.684588 1.244206 -1.412950 23 1 0 -2.684589 -1.244167 -1.412982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515002 0.000000 3 C 2.559203 2.729862 0.000000 4 C 1.558424 2.559202 1.515003 0.000000 5 H 1.095509 2.144632 3.326716 2.211870 0.000000 6 H 1.098919 2.125006 3.278721 2.183273 1.748517 7 H 2.211870 3.326720 2.144632 1.095509 2.369205 8 H 2.183273 3.278714 2.125006 1.098918 2.909985 9 C 2.848024 2.317637 3.026993 3.205560 2.788433 10 H 3.507727 2.530434 3.707782 4.061654 3.523538 11 C 3.205558 3.027002 2.317616 2.848015 3.326525 12 H 4.061661 3.707798 2.530428 3.507730 4.334702 13 H 3.539170 3.812561 1.089071 2.214663 4.215209 14 H 2.214664 1.089071 3.812560 3.539170 2.486391 15 C 2.920553 2.401172 1.386304 2.516998 3.843159 16 C 2.516999 1.386302 2.401171 2.920550 3.381406 17 O 3.077611 3.027314 3.928428 3.612472 2.499530 18 O 3.612471 3.928438 3.027299 3.077605 3.418704 19 C 3.429484 3.859888 3.859876 3.429482 2.822749 20 H 4.497562 4.876163 4.876150 4.497559 3.798152 21 H 3.083326 3.919494 3.919488 3.083326 2.340748 22 H 3.490741 2.151204 3.379437 4.007893 4.284276 23 H 4.007895 3.379438 2.151206 3.490741 4.924479 6 7 8 9 10 6 H 0.000000 7 H 2.909979 0.000000 8 H 2.283754 1.748518 0.000000 9 C 3.897217 3.326530 4.284859 0.000000 10 H 4.448319 4.334701 5.092335 1.077271 0.000000 11 C 4.284857 2.788431 3.897205 1.388833 2.212949 12 H 5.092344 3.523545 4.448318 2.212946 2.690476 13 H 4.218607 2.486391 2.574613 3.767710 4.482204 14 H 2.574616 4.215213 4.218603 2.721041 2.633115 15 C 3.486700 3.381408 2.990214 3.201283 3.491746 16 C 2.990222 3.843160 3.486691 2.879702 2.898962 17 O 4.066288 3.418707 4.666731 1.392979 2.082277 18 O 4.666729 2.499528 4.066281 2.264789 3.242446 19 C 4.424578 2.822749 4.424579 2.263573 3.210246 20 H 5.463743 3.798152 5.463744 3.065836 3.852276 21 H 3.924429 2.340750 3.924434 2.943741 3.938884 22 H 3.846980 4.924480 4.525706 3.492742 3.172199 23 H 4.525715 4.284278 3.846972 3.956659 4.093620 11 12 13 14 15 11 C 0.000000 12 H 1.077272 0.000000 13 H 2.721022 2.633108 0.000000 14 H 3.767718 4.482217 4.890189 0.000000 15 C 2.879693 2.898966 2.140538 3.386376 0.000000 16 C 3.201281 3.491754 3.386376 2.140538 1.408052 17 O 2.264791 3.242442 4.622472 3.184186 4.372477 18 O 1.392981 2.082277 3.184170 4.622481 3.985666 19 C 2.263575 3.210243 4.282584 4.282596 4.706623 20 H 3.065840 3.852271 5.192210 5.192223 5.721460 21 H 2.943742 3.938885 4.363951 4.363957 4.896176 22 H 3.956659 4.093629 4.273380 2.468432 2.165221 23 H 3.492733 3.172202 2.468434 4.273380 1.088313 16 17 18 19 20 16 C 0.000000 17 O 3.985670 0.000000 18 O 4.372478 2.296087 0.000000 19 C 4.706625 1.424941 1.424940 0.000000 20 H 5.721462 2.072347 2.072348 1.098094 0.000000 21 H 4.896176 2.075176 2.075177 1.098725 1.799553 22 H 1.088313 4.654435 5.232330 5.544861 6.498256 23 H 2.165221 5.232328 4.654431 5.544858 6.498253 21 22 23 21 H 0.000000 22 H 5.832349 0.000000 23 H 5.832348 2.488373 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 0.787456 -0.779219 1.416207 2 6 0 1.194047 -1.364932 0.079473 3 6 0 1.194031 1.364931 0.079480 4 6 0 0.787452 0.779205 1.416213 5 1 0 -0.186817 -1.184613 1.710469 6 1 0 1.499546 -1.141885 2.170543 7 1 0 -0.186820 1.184592 1.710485 8 1 0 1.499547 1.141869 2.170545 9 6 0 -0.758172 -0.694411 -0.974418 10 1 0 -0.505757 -1.345229 -1.794927 11 6 0 -0.758168 0.694422 -0.974406 12 1 0 -0.505767 1.345246 -1.794916 13 1 0 1.089013 2.445095 -0.011585 14 1 0 1.089032 -2.445095 -0.011605 15 6 0 2.110570 0.704033 -0.723644 16 6 0 2.110575 -0.704019 -0.723649 17 8 0 -1.813729 -1.148044 -0.186759 18 8 0 -1.813729 1.148043 -0.186742 19 6 0 -2.400344 -0.000005 0.420155 20 1 0 -3.484280 -0.000005 0.244387 21 1 0 -2.194626 -0.000013 1.499450 22 1 0 2.650960 -1.244175 -1.498659 23 1 0 2.650953 1.244198 -1.498649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093600 1.0139426 0.9497323 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 650.6371371317 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\dk1814\Desktop\TS\ex2exoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000007 -0.002108 -0.000001 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=164757679. 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) = -500.488665611 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 0.000000485 -0.000014151 0.000015514 2 6 -0.000350997 -0.000045703 -0.000026005 3 6 -0.000351586 0.000046012 -0.000025753 4 6 0.000000451 0.000014044 0.000015328 5 1 0.000009655 -0.000089108 0.000076551 6 1 -0.000023570 -0.000003221 -0.000048214 7 1 0.000009713 0.000089107 0.000076651 8 1 -0.000023571 0.000003214 -0.000048187 9 6 0.000281059 -0.000242605 0.000052840 10 1 -0.000050973 0.000006455 0.000045773 11 6 0.000282142 0.000242523 0.000052452 12 1 -0.000051250 -0.000006452 0.000045973 13 1 0.000034597 0.000006078 0.000011289 14 1 0.000034449 -0.000006051 0.000011403 15 6 0.000040232 -0.000063622 0.000006657 16 6 0.000039712 0.000063492 0.000006581 17 8 0.000162821 -0.000156561 0.000209298 18 8 0.000162587 0.000156605 0.000209224 19 6 0.000090318 0.000000025 -0.000597231 20 1 -0.000070111 -0.000000053 -0.000028666 21 1 -0.000194407 -0.000000011 -0.000110818 22 1 -0.000015898 0.000007251 0.000024690 23 1 -0.000015857 -0.000007270 0.000024649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597231 RMS 0.000132110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320570 RMS 0.000061591 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 --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 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 --- 0.08225 0.08325 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16217 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30981 0.32066 0.33282 0.33971 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40968 0.43200 Eigenvectors required to have negative eigenvalues: R5 R9 D75 D73 D82 1 -0.56335 -0.56333 0.17300 -0.17300 -0.14701 D78 R17 D71 D69 D31 1 0.14701 0.13290 -0.11391 0.11391 -0.10521 RFO step: Lambda0=2.359897891D-06 Lambda=-7.89003019D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185393 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R2 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R3 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R4 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R5 4.37970 0.00023 0.00000 -0.00243 -0.00243 4.37727 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R8 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86321 R9 4.37966 0.00023 0.00000 -0.00231 -0.00231 4.37735 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R11 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R12 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R13 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 4.42337 0.00003 0.00000 0.01165 0.01166 4.43503 R15 4.42338 0.00003 0.00000 0.01165 0.01165 4.43503 R16 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R17 2.62451 -0.00015 0.00000 0.00067 0.00068 2.62519 R18 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R19 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R20 2.63235 -0.00001 0.00000 -0.00018 -0.00018 2.63218 R21 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R22 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R23 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R24 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R25 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A2 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A3 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A4 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A5 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90739 A6 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A7 1.63415 -0.00006 0.00000 0.00085 0.00085 1.63500 A8 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A9 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A10 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A11 1.72696 0.00007 0.00000 0.00047 0.00047 1.72743 A12 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A13 1.63415 -0.00006 0.00000 0.00083 0.00083 1.63498 A14 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A15 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A16 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A17 1.72697 0.00007 0.00000 0.00044 0.00044 1.72741 A18 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A19 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A20 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A21 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A22 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A23 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A24 1.84396 0.00003 0.00000 0.00036 0.00037 1.84432 A25 2.15478 0.00002 0.00000 0.00105 0.00105 2.15582 A26 2.15477 0.00002 0.00000 0.00106 0.00105 2.15582 A27 1.54499 -0.00007 0.00000 -0.00030 -0.00030 1.54469 A28 1.86430 -0.00002 0.00000 -0.00003 -0.00003 1.86426 A29 1.86184 0.00011 0.00000 0.00299 0.00299 1.86483 A30 2.21948 0.00003 0.00000 -0.00102 -0.00102 2.21846 A31 1.99488 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A32 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A33 1.86431 -0.00002 0.00000 -0.00006 -0.00006 1.86425 A34 1.54500 -0.00007 0.00000 -0.00034 -0.00034 1.54466 A35 1.86184 0.00011 0.00000 0.00298 0.00298 1.86482 A36 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 A37 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A38 1.99488 -0.00001 0.00000 -0.00014 -0.00015 1.99473 A39 2.06774 -0.00002 0.00000 -0.00021 -0.00022 2.06752 A40 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A41 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A42 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A43 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A44 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A45 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A46 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A47 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A48 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A49 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A50 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A51 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A52 1.91990 0.00011 0.00000 0.00078 0.00079 1.92069 A53 1.06126 -0.00005 0.00000 -0.00402 -0.00401 1.05725 A54 1.82261 0.00011 0.00000 0.00107 0.00107 1.82368 A55 1.82261 0.00011 0.00000 0.00107 0.00107 1.82368 D1 -1.22289 -0.00005 0.00000 0.00031 0.00031 -1.22259 D2 -3.01200 0.00001 0.00000 -0.00057 -0.00057 -3.01257 D3 0.56717 0.00000 0.00000 0.00131 0.00131 0.56848 D4 0.95846 -0.00006 0.00000 -0.00041 -0.00042 0.95804 D5 -0.83064 -0.00001 0.00000 -0.00129 -0.00130 -0.83194 D6 2.74852 -0.00001 0.00000 0.00059 0.00059 2.74911 D7 2.95490 -0.00003 0.00000 0.00022 0.00022 2.95512 D8 1.16579 0.00002 0.00000 -0.00066 -0.00066 1.16513 D9 -1.53823 0.00002 0.00000 0.00122 0.00122 -1.53700 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 2.15940 -0.00001 0.00000 0.00003 0.00003 2.15943 D12 -2.08971 0.00001 0.00000 0.00016 0.00016 -2.08956 D13 -2.15939 0.00001 0.00000 -0.00008 -0.00008 -2.15947 D14 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D15 2.03408 0.00002 0.00000 0.00010 0.00010 2.03418 D16 2.08973 -0.00001 0.00000 -0.00021 -0.00021 2.08952 D17 -2.03406 -0.00002 0.00000 -0.00016 -0.00016 -2.03422 D18 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D19 -1.77939 0.00005 0.00000 0.00539 0.00539 -1.77400 D20 0.41230 0.00004 0.00000 0.00504 0.00504 0.41734 D21 2.48433 0.00004 0.00000 0.00514 0.00514 2.48948 D22 -2.90604 0.00002 0.00000 -0.00132 -0.00133 -2.90737 D23 1.13308 0.00002 0.00000 -0.00012 -0.00012 1.13296 D24 -0.89964 0.00000 0.00000 -0.00125 -0.00125 -0.90089 D25 -0.86935 -0.00001 0.00000 -0.00148 -0.00148 -0.87084 D26 -3.11341 -0.00001 0.00000 -0.00028 -0.00028 -3.11369 D27 1.13705 -0.00003 0.00000 -0.00141 -0.00141 1.13564 D28 1.25773 0.00000 0.00000 -0.00126 -0.00126 1.25648 D29 -0.98632 0.00000 0.00000 -0.00005 -0.00005 -0.98638 D30 -3.01904 -0.00002 0.00000 -0.00119 -0.00119 -3.02023 D31 -0.59879 0.00001 0.00000 -0.00136 -0.00137 -0.60016 D32 2.78647 0.00000 0.00000 -0.00214 -0.00214 2.78433 D33 1.13893 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D34 -1.75899 -0.00003 0.00000 -0.00092 -0.00092 -1.75992 D35 2.99620 0.00000 0.00000 0.00068 0.00068 2.99688 D36 0.09827 -0.00001 0.00000 -0.00009 -0.00009 0.09818 D37 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22259 D38 -0.95846 0.00006 0.00000 0.00042 0.00042 -0.95804 D39 -2.95490 0.00003 0.00000 -0.00021 -0.00021 -2.95511 D40 3.01200 -0.00001 0.00000 0.00057 0.00056 3.01257 D41 0.83065 0.00001 0.00000 0.00129 0.00129 0.83194 D42 -1.16579 -0.00002 0.00000 0.00065 0.00065 -1.16514 D43 -0.56718 0.00000 0.00000 -0.00126 -0.00126 -0.56844 D44 -2.74853 0.00001 0.00000 -0.00054 -0.00054 -2.74907 D45 1.53821 -0.00002 0.00000 -0.00117 -0.00117 1.53704 D46 -1.13308 -0.00002 0.00000 0.00011 0.00012 -1.13297 D47 2.90604 -0.00002 0.00000 0.00132 0.00132 2.90736 D48 0.89964 0.00000 0.00000 0.00125 0.00125 0.90088 D49 3.11341 0.00001 0.00000 0.00027 0.00027 3.11368 D50 0.86935 0.00001 0.00000 0.00147 0.00147 0.87083 D51 -1.13705 0.00003 0.00000 0.00140 0.00140 -1.13565 D52 0.98632 0.00000 0.00000 0.00005 0.00005 0.98637 D53 -1.25774 0.00000 0.00000 0.00125 0.00125 -1.25648 D54 3.01904 0.00002 0.00000 0.00118 0.00118 3.02023 D55 0.59881 -0.00001 0.00000 0.00133 0.00133 0.60013 D56 -2.78646 0.00000 0.00000 0.00212 0.00212 -2.78434 D57 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D58 1.75899 0.00003 0.00000 0.00095 0.00095 1.75993 D59 -2.99621 0.00000 0.00000 -0.00066 -0.00066 -2.99687 D60 -0.09829 0.00001 0.00000 0.00013 0.00013 -0.09815 D61 -0.41231 -0.00004 0.00000 -0.00500 -0.00500 -0.41731 D62 1.77938 -0.00005 0.00000 -0.00535 -0.00535 1.77403 D63 -2.48434 -0.00004 0.00000 -0.00510 -0.00510 -2.48945 D64 -0.44630 -0.00004 0.00000 -0.00509 -0.00509 -0.45139 D65 1.27604 0.00002 0.00000 -0.00512 -0.00512 1.27091 D66 0.44630 0.00004 0.00000 0.00508 0.00508 0.45138 D67 -1.27603 -0.00002 0.00000 0.00510 0.00510 -1.27093 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.76739 -0.00010 0.00000 -0.00096 -0.00096 1.76642 D70 -2.00551 -0.00011 0.00000 -0.00332 -0.00332 -2.00884 D71 -1.76736 0.00010 0.00000 0.00089 0.00089 -1.76647 D72 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D73 2.51031 -0.00001 0.00000 -0.00243 -0.00243 2.50788 D74 2.00551 0.00011 0.00000 0.00334 0.00334 2.00885 D75 -2.51029 0.00001 0.00000 0.00238 0.00238 -2.50791 D76 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D77 1.90750 0.00008 0.00000 0.00185 0.00185 1.90935 D78 -2.69900 0.00004 0.00000 0.00291 0.00291 -2.69610 D79 -0.09960 0.00005 0.00000 0.00047 0.00047 -0.09913 D80 -1.90751 -0.00008 0.00000 -0.00184 -0.00185 -1.90935 D81 0.09960 -0.00005 0.00000 -0.00049 -0.00049 0.09911 D82 2.69898 -0.00004 0.00000 -0.00286 -0.00286 2.69613 D83 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D84 2.89922 0.00001 0.00000 0.00076 0.00076 2.89998 D85 -2.89923 -0.00001 0.00000 -0.00074 -0.00074 -2.89997 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.15939 -0.00006 0.00000 -0.00068 -0.00068 0.15871 D88 2.24089 0.00002 0.00000 0.00038 0.00038 2.24127 D89 -1.92795 0.00007 0.00000 0.00089 0.00089 -1.92706 D90 -0.15939 0.00006 0.00000 0.00069 0.00069 -0.15870 D91 -2.24089 -0.00002 0.00000 -0.00037 -0.00037 -2.24126 D92 1.92794 -0.00007 0.00000 -0.00087 -0.00087 1.92707 D93 0.47986 0.00003 0.00000 0.00167 0.00167 0.48153 D94 1.57956 0.00002 0.00000 -0.00219 -0.00219 1.57737 D95 -1.57955 -0.00002 0.00000 0.00219 0.00218 -1.57737 D96 -0.47985 -0.00003 0.00000 -0.00168 -0.00167 -0.48153 D97 2.59174 0.00001 0.00000 0.00193 0.00193 2.59367 D98 -2.59174 -0.00001 0.00000 -0.00193 -0.00193 -2.59367 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009799 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-2.764986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728514 0.779075 1.440062 2 6 0 -1.176493 1.364634 0.116393 3 6 0 -1.176521 -1.364645 0.116372 4 6 0 -0.728516 -0.779119 1.440045 5 1 0 0.254748 1.183632 1.704074 6 1 0 -1.416890 1.141994 2.215925 7 1 0 0.254750 -1.183685 1.704029 8 1 0 -1.416877 -1.142053 2.215915 9 6 0 0.740022 0.694609 -0.998738 10 1 0 0.460572 1.344575 -1.811138 11 6 0 0.740032 -0.694581 -0.998761 12 1 0 0.460559 -1.344534 -1.811162 13 1 0 -1.074795 -2.444890 0.022507 14 1 0 -1.074764 2.444882 0.022561 15 6 0 -2.118824 -0.703884 -0.656878 16 6 0 -2.118816 0.703905 -0.656864 17 8 0 1.822741 1.147855 -0.248778 18 8 0 1.822742 -1.147847 -0.248809 19 6 0 2.430282 -0.000003 0.336102 20 1 0 3.507330 0.000000 0.122593 21 1 0 2.261551 -0.000019 1.421718 22 1 0 -2.684466 1.244349 -1.413409 23 1 0 -2.684479 -1.244306 -1.413435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515145 0.000000 3 C 2.558984 2.729278 0.000000 4 C 1.558194 2.558987 1.515143 0.000000 5 H 1.095524 2.145214 3.326115 2.211088 0.000000 6 H 1.098879 2.124946 3.278588 2.183237 1.748742 7 H 2.211089 3.326105 2.145213 1.095524 2.367317 8 H 2.183237 3.278606 2.124947 1.098879 2.909488 9 C 2.848065 2.316350 3.026075 3.205642 2.789234 10 H 3.507708 2.528984 3.706108 4.061305 3.524909 11 C 3.205644 3.026054 2.316394 2.848079 3.326936 12 H 4.061289 3.706076 2.528995 3.507697 4.334843 13 H 3.538830 3.812037 1.089077 2.214523 4.214442 14 H 2.214522 1.089077 3.812039 3.538831 2.487134 15 C 2.920495 2.400980 1.386526 2.517082 3.843261 16 C 2.517080 1.386529 2.400982 2.920500 3.382007 17 O 3.081733 3.029149 3.929575 3.615835 2.504698 18 O 3.615829 3.929547 3.029181 3.081737 3.421718 19 C 3.435649 3.862555 3.862584 3.435654 2.829362 20 H 4.503893 4.878571 4.878601 4.503898 3.805438 21 H 3.089953 3.922537 3.922559 3.089957 2.346916 22 H 3.490634 2.151452 3.379493 4.007788 4.285016 23 H 4.007782 3.379492 2.151448 3.490636 4.924713 6 7 8 9 10 6 H 0.000000 7 H 2.909502 0.000000 8 H 2.284047 1.748741 0.000000 9 C 3.896983 3.326925 4.284802 0.000000 10 H 4.447824 4.334843 5.091688 1.077284 0.000000 11 C 4.284802 2.789229 3.897003 1.389190 2.212738 12 H 5.091666 3.524883 4.447820 2.212745 2.689109 13 H 4.218275 2.487135 2.573993 3.767353 4.481031 14 H 2.573988 4.214432 4.218286 2.720285 2.632562 15 C 3.486112 3.382003 2.989592 3.200883 3.490241 16 C 2.989572 3.843258 3.486135 2.879222 2.897594 17 O 4.070627 3.421715 4.670494 1.392894 2.082108 18 O 4.670492 2.504688 4.070630 2.264801 3.241689 19 C 4.431549 2.829359 4.431547 2.263021 3.209095 20 H 5.471209 3.805434 5.471205 3.065592 3.850965 21 H 3.932669 2.346917 3.932661 2.942137 3.937362 22 H 3.845685 4.924709 4.524786 3.493033 3.171671 23 H 4.524762 4.285012 3.845706 3.957091 4.092898 11 12 13 14 15 11 C 0.000000 12 H 1.077283 0.000000 13 H 2.720325 2.632571 0.000000 14 H 3.767335 4.481007 4.889771 0.000000 15 C 2.879241 2.897588 2.140715 3.386211 0.000000 16 C 3.200887 3.490227 3.386213 2.140715 1.407790 17 O 2.264797 3.241696 4.623540 3.186131 4.373947 18 O 1.392889 2.082108 3.186165 4.623514 3.987425 19 C 2.263017 3.209100 4.285018 4.284987 4.709121 20 H 3.065585 3.850973 5.194551 5.194519 5.723341 21 H 2.942135 3.937361 4.366507 4.366483 4.899354 22 H 3.957091 4.092885 4.273568 2.468690 2.165157 23 H 3.493055 3.171670 2.468687 4.273567 1.088302 16 17 18 19 20 16 C 0.000000 17 O 3.987418 0.000000 18 O 4.373943 2.295703 0.000000 19 C 4.709115 1.424349 1.424350 0.000000 20 H 5.723334 2.072035 2.072035 1.098006 0.000000 21 H 4.899350 2.073820 2.073819 1.098650 1.799914 22 H 1.088301 4.656242 5.233911 5.547058 6.499695 23 H 2.165156 5.233918 4.656254 5.547067 6.499706 21 22 23 21 H 0.000000 22 H 5.835194 0.000000 23 H 5.835200 2.488655 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 0.790828 -0.779072 1.416520 2 6 0 1.194262 -1.364638 0.078604 3 6 0 1.194300 1.364640 0.078570 4 6 0 0.790836 0.779122 1.416495 5 1 0 -0.183050 -1.183624 1.713287 6 1 0 1.504779 -1.141990 2.168916 7 1 0 -0.183044 1.183693 1.713232 8 1 0 1.504774 1.142057 2.168896 9 6 0 -0.758491 -0.694611 -0.971775 10 1 0 -0.506384 -1.344581 -1.793069 11 6 0 -0.758497 0.694579 -0.971805 12 1 0 -0.506361 1.344528 -1.793105 13 1 0 1.089494 2.444885 -0.011843 14 1 0 1.089446 -2.444886 -0.011766 15 6 0 2.110198 0.703873 -0.725775 16 6 0 2.110186 -0.703917 -0.725754 17 8 0 -1.815510 -1.147850 -0.186004 18 8 0 -1.815504 1.147853 -0.186045 19 6 0 -2.403136 0.000013 0.418873 20 1 0 -3.486725 0.000014 0.241522 21 1 0 -2.198173 0.000033 1.498235 22 1 0 2.650202 -1.244366 -1.500801 23 1 0 2.650223 1.244289 -1.500838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0129564 0.9488531 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 650.5601855645 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\dk1814\Desktop\TS\ex2exoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000344 0.000003 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668690 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000006403 0.000002291 -0.000035894 2 6 -0.000104249 -0.000010386 0.000023289 3 6 -0.000102758 0.000010054 0.000022921 4 6 0.000006341 -0.000002219 -0.000035411 5 1 -0.000003282 -0.000010224 0.000046664 6 1 -0.000012030 0.000000348 -0.000006315 7 1 -0.000003497 0.000010265 0.000046492 8 1 -0.000011981 -0.000000311 -0.000006349 9 6 0.000054933 -0.000130402 -0.000034635 10 1 -0.000023450 0.000017752 0.000031855 11 6 0.000052828 0.000130165 -0.000033955 12 1 -0.000022953 -0.000017737 0.000031417 13 1 0.000027945 0.000005755 -0.000013924 14 1 0.000028376 -0.000005811 -0.000014174 15 6 0.000032331 -0.000052504 0.000004647 16 6 0.000033481 0.000052651 0.000004958 17 8 -0.000012396 0.000069785 -0.000020288 18 8 -0.000011959 -0.000069652 -0.000020473 19 6 0.000095247 0.000000042 -0.000002936 20 1 -0.000003104 0.000000084 -0.000014689 21 1 -0.000016508 0.000000004 0.000010686 22 1 -0.000004838 0.000004426 0.000008028 23 1 -0.000004882 -0.000004375 0.000008084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130402 RMS 0.000039313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049583 RMS 0.000012852 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 --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08224 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16189 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40703 0.40975 0.43194 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56686 -0.56646 0.16934 -0.16915 -0.14601 D78 R17 D69 D71 D55 1 0.14584 0.13201 0.11800 -0.11776 0.10468 RFO step: Lambda0=2.249695043D-07 Lambda=-9.75003100D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115090 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R2 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R3 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R4 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R5 4.37727 0.00004 0.00000 -0.00142 -0.00142 4.37585 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 2.62016 -0.00004 0.00000 0.00016 0.00016 2.62032 R8 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86316 R9 4.37735 0.00004 0.00000 -0.00192 -0.00192 4.37543 R10 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R11 2.62015 -0.00004 0.00000 0.00019 0.00019 2.62035 R12 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R14 4.43503 0.00001 0.00000 0.00848 0.00848 4.44351 R15 4.43503 0.00001 0.00000 0.00850 0.00850 4.44353 R16 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R17 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R18 2.63219 0.00002 0.00000 0.00002 0.00002 2.63221 R19 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R20 2.63218 0.00002 0.00000 0.00008 0.00008 2.63225 R21 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R22 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R25 2.69163 0.00003 0.00000 0.00032 0.00032 2.69196 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 A1 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A2 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A3 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A4 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A5 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A6 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84425 A7 1.63500 0.00000 0.00000 0.00085 0.00085 1.63585 A8 2.01638 0.00000 0.00000 0.00004 0.00004 2.01643 A9 2.09901 0.00000 0.00000 -0.00031 -0.00031 2.09870 A10 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A11 1.72743 0.00000 0.00000 -0.00010 -0.00010 1.72733 A12 2.08071 0.00000 0.00000 0.00015 0.00015 2.08087 A13 1.63498 0.00000 0.00000 0.00096 0.00096 1.63594 A14 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A15 2.09902 0.00000 0.00000 -0.00036 -0.00036 2.09866 A16 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A17 1.72741 0.00000 0.00000 0.00000 0.00000 1.72741 A18 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A19 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A20 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A21 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A22 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A23 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A24 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84426 A25 2.15582 0.00001 0.00000 0.00004 0.00003 2.15586 A26 2.15582 0.00001 0.00000 0.00001 0.00000 2.15583 A27 1.54469 -0.00002 0.00000 -0.00059 -0.00059 1.54410 A28 1.86426 0.00000 0.00000 0.00000 0.00000 1.86427 A29 1.86483 0.00000 0.00000 0.00072 0.00072 1.86554 A30 2.21846 0.00001 0.00000 0.00002 0.00002 2.21848 A31 1.99472 -0.00002 0.00000 -0.00018 -0.00018 1.99455 A32 1.90223 0.00002 0.00000 0.00012 0.00012 1.90235 A33 1.86425 0.00000 0.00000 0.00011 0.00011 1.86436 A34 1.54466 -0.00002 0.00000 -0.00043 -0.00043 1.54424 A35 1.86482 0.00000 0.00000 0.00075 0.00075 1.86557 A36 2.21848 0.00001 0.00000 -0.00006 -0.00006 2.21841 A37 1.90224 0.00002 0.00000 0.00006 0.00006 1.90231 A38 1.99473 -0.00002 0.00000 -0.00023 -0.00023 1.99450 A39 2.06752 0.00000 0.00000 -0.00013 -0.00013 2.06739 A40 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A41 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A42 2.06752 0.00000 0.00000 -0.00010 -0.00010 2.06742 A43 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A44 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A45 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86546 A46 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A49 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A50 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A51 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A52 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05725 -0.00001 0.00000 -0.00239 -0.00239 1.05486 A54 1.82368 0.00001 0.00000 -0.00015 -0.00015 1.82353 A55 1.82368 0.00001 0.00000 -0.00012 -0.00012 1.82355 D1 -1.22259 0.00000 0.00000 0.00046 0.00046 -1.22213 D2 -3.01257 0.00001 0.00000 0.00057 0.00057 -3.01200 D3 0.56848 0.00000 0.00000 0.00080 0.00080 0.56928 D4 0.95804 0.00000 0.00000 0.00070 0.00070 0.95874 D5 -0.83194 0.00001 0.00000 0.00082 0.00082 -0.83112 D6 2.74911 0.00000 0.00000 0.00105 0.00104 2.75015 D7 2.95512 0.00000 0.00000 0.00080 0.00080 2.95591 D8 1.16513 0.00001 0.00000 0.00092 0.00092 1.16605 D9 -1.53700 0.00000 0.00000 0.00114 0.00114 -1.53586 D10 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D11 2.15943 0.00001 0.00000 0.00079 0.00079 2.16022 D12 -2.08956 0.00001 0.00000 0.00055 0.00055 -2.08900 D13 -2.15947 -0.00001 0.00000 -0.00055 -0.00055 -2.16002 D14 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D15 2.03418 0.00000 0.00000 -0.00012 -0.00012 2.03407 D16 2.08952 -0.00001 0.00000 -0.00030 -0.00030 2.08921 D17 -2.03422 0.00000 0.00000 0.00037 0.00037 -2.03385 D18 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00011 D19 -1.77400 0.00001 0.00000 0.00321 0.00321 -1.77079 D20 0.41734 0.00001 0.00000 0.00349 0.00349 0.42083 D21 2.48948 0.00001 0.00000 0.00323 0.00323 2.49271 D22 -2.90737 0.00001 0.00000 -0.00045 -0.00045 -2.90782 D23 1.13296 0.00000 0.00000 -0.00026 -0.00026 1.13270 D24 -0.90089 -0.00002 0.00000 -0.00075 -0.00075 -0.90164 D25 -0.87084 0.00001 0.00000 -0.00030 -0.00030 -0.87113 D26 -3.11369 0.00000 0.00000 -0.00010 -0.00010 -3.11379 D27 1.13564 -0.00002 0.00000 -0.00059 -0.00059 1.13505 D28 1.25648 0.00000 0.00000 -0.00031 -0.00031 1.25617 D29 -0.98638 0.00000 0.00000 -0.00012 -0.00012 -0.98650 D30 -3.02023 -0.00002 0.00000 -0.00061 -0.00061 -3.02084 D31 -0.60016 0.00000 0.00000 -0.00087 -0.00087 -0.60103 D32 2.78433 0.00000 0.00000 -0.00097 -0.00097 2.78335 D33 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D34 -1.75992 0.00000 0.00000 -0.00010 -0.00010 -1.76002 D35 2.99688 -0.00001 0.00000 -0.00060 -0.00060 2.99628 D36 0.09818 -0.00001 0.00000 -0.00071 -0.00071 0.09747 D37 1.22259 0.00000 0.00000 -0.00050 -0.00050 1.22209 D38 -0.95804 0.00000 0.00000 -0.00074 -0.00074 -0.95878 D39 -2.95511 0.00000 0.00000 -0.00085 -0.00085 -2.95596 D40 3.01257 -0.00001 0.00000 -0.00056 -0.00056 3.01201 D41 0.83194 -0.00001 0.00000 -0.00080 -0.00080 0.83113 D42 -1.16514 -0.00001 0.00000 -0.00091 -0.00091 -1.16604 D43 -0.56844 0.00000 0.00000 -0.00102 -0.00102 -0.56946 D44 -2.74907 0.00000 0.00000 -0.00126 -0.00126 -2.75033 D45 1.53704 0.00000 0.00000 -0.00136 -0.00136 1.53568 D46 -1.13297 0.00000 0.00000 0.00030 0.00030 -1.13267 D47 2.90736 -0.00001 0.00000 0.00049 0.00049 2.90786 D48 0.90088 0.00002 0.00000 0.00079 0.00079 0.90168 D49 3.11368 0.00000 0.00000 0.00014 0.00014 3.11382 D50 0.87083 -0.00001 0.00000 0.00034 0.00034 0.87117 D51 -1.13565 0.00002 0.00000 0.00063 0.00063 -1.13502 D52 0.98637 0.00000 0.00000 0.00014 0.00014 0.98651 D53 -1.25648 0.00000 0.00000 0.00034 0.00034 -1.25614 D54 3.02023 0.00002 0.00000 0.00064 0.00064 3.02086 D55 0.60013 0.00000 0.00000 0.00102 0.00102 0.60116 D56 -2.78434 0.00000 0.00000 0.00106 0.00106 -2.78328 D57 -1.13878 0.00000 0.00000 -0.00002 -0.00002 -1.13880 D58 1.75993 0.00000 0.00000 0.00001 0.00001 1.75995 D59 -2.99687 0.00001 0.00000 0.00051 0.00052 -2.99635 D60 -0.09815 0.00001 0.00000 0.00055 0.00055 -0.09760 D61 -0.41731 -0.00001 0.00000 -0.00367 -0.00367 -0.42099 D62 1.77403 -0.00001 0.00000 -0.00339 -0.00339 1.77064 D63 -2.48945 -0.00001 0.00000 -0.00342 -0.00342 -2.49287 D64 -0.45139 -0.00001 0.00000 -0.00357 -0.00356 -0.45496 D65 1.27091 -0.00001 0.00000 -0.00405 -0.00405 1.26687 D66 0.45138 0.00001 0.00000 0.00365 0.00364 0.45502 D67 -1.27093 0.00001 0.00000 0.00417 0.00417 -1.26676 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 1.76642 -0.00002 0.00000 -0.00051 -0.00051 1.76591 D70 -2.00884 -0.00001 0.00000 -0.00097 -0.00097 -2.00980 D71 -1.76647 0.00002 0.00000 0.00077 0.00077 -1.76570 D72 -0.00005 0.00000 0.00000 0.00027 0.00027 0.00022 D73 2.50788 0.00001 0.00000 -0.00019 -0.00019 2.50769 D74 2.00885 0.00001 0.00000 0.00089 0.00089 2.00974 D75 -2.50791 -0.00001 0.00000 0.00039 0.00039 -2.50753 D76 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D77 1.90935 0.00001 0.00000 0.00112 0.00112 1.91047 D78 -2.69610 -0.00002 0.00000 0.00072 0.00072 -2.69537 D79 -0.09913 0.00000 0.00000 0.00068 0.00068 -0.09845 D80 -1.90935 -0.00001 0.00000 -0.00113 -0.00113 -1.91048 D81 0.09911 0.00000 0.00000 -0.00057 -0.00057 0.09854 D82 2.69613 0.00002 0.00000 -0.00091 -0.00091 2.69522 D83 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D84 2.89998 0.00000 0.00000 0.00003 0.00003 2.90001 D85 -2.89997 0.00000 0.00000 -0.00010 -0.00010 -2.90007 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.15871 0.00000 0.00000 -0.00104 -0.00104 0.15767 D88 2.24127 0.00000 0.00000 -0.00107 -0.00107 2.24019 D89 -1.92706 0.00002 0.00000 -0.00088 -0.00088 -1.92794 D90 -0.15870 0.00000 0.00000 0.00099 0.00099 -0.15771 D91 -2.24126 0.00000 0.00000 0.00104 0.00104 -2.24022 D92 1.92707 -0.00002 0.00000 0.00083 0.00083 1.92790 D93 0.48153 -0.00001 0.00000 0.00122 0.00122 0.48274 D94 1.57737 -0.00001 0.00000 -0.00132 -0.00132 1.57605 D95 -1.57737 0.00001 0.00000 0.00133 0.00132 -1.57604 D96 -0.48153 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D97 2.59367 0.00000 0.00000 0.00126 0.00126 2.59493 D98 -2.59367 0.00000 0.00000 -0.00128 -0.00128 -2.59495 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006408 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-3.750141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729594 0.779080 1.440606 2 6 0 -1.176138 1.364545 0.116453 3 6 0 -1.176021 -1.364506 0.116357 4 6 0 -0.729599 -0.779079 1.440579 5 1 0 0.253275 1.183495 1.706364 6 1 0 -1.419171 1.141883 2.215476 7 1 0 0.253239 -1.183506 1.706422 8 1 0 -1.419264 -1.141906 2.215357 9 6 0 0.739821 0.694600 -0.998118 10 1 0 0.459857 1.344567 -1.810319 11 6 0 0.739759 -0.694617 -0.998102 12 1 0 0.459902 -1.344521 -1.810397 13 1 0 -1.073706 -2.444674 0.022332 14 1 0 -1.073824 2.444712 0.022425 15 6 0 -2.118369 -0.703873 -0.657129 16 6 0 -2.118395 0.703883 -0.657096 17 8 0 1.823133 1.147970 -0.249067 18 8 0 1.823108 -1.148016 -0.249079 19 6 0 2.431825 -0.000037 0.334762 20 1 0 3.508459 -0.000042 0.119202 21 1 0 2.264925 -0.000033 1.420671 22 1 0 -2.683946 1.244401 -1.413659 23 1 0 -2.683899 -1.244381 -1.413714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515109 0.000000 3 C 2.558886 2.729051 0.000000 4 C 1.558158 2.558873 1.515118 0.000000 5 H 1.095541 2.145651 3.326157 2.210968 0.000000 6 H 1.098893 2.124745 3.278324 2.183132 1.748714 7 H 2.210964 3.326211 2.145658 1.095538 2.367001 8 H 2.183133 3.278232 2.124740 1.098891 2.909287 9 C 2.848454 2.315598 3.025297 3.205958 2.791051 10 H 3.507576 2.527712 3.705031 4.061160 3.526426 11 C 3.205944 3.025400 2.315379 2.848388 3.328380 12 H 4.061232 3.705188 2.527652 3.507633 4.336032 13 H 3.538715 3.811758 1.089069 2.214508 4.214315 14 H 2.214512 1.089068 3.811747 3.538711 2.487470 15 C 2.920332 2.400954 1.386628 2.516887 3.843560 16 C 2.516899 1.386615 2.400944 2.920303 3.382424 17 O 3.083422 3.029214 3.929503 3.617301 2.507873 18 O 3.617322 3.929638 3.029057 3.083403 3.424044 19 C 3.438675 3.863566 3.863422 3.438654 2.833394 20 H 4.507131 4.879298 4.879151 4.507113 3.809996 21 H 3.094278 3.924789 3.924682 3.094266 2.351403 22 H 3.490394 2.151549 3.379525 4.007570 4.285501 23 H 4.007599 3.379533 2.151568 3.490385 4.925085 6 7 8 9 10 6 H 0.000000 7 H 2.909214 0.000000 8 H 2.283788 1.748717 0.000000 9 C 3.897242 3.328450 4.284953 0.000000 10 H 4.447342 4.336048 5.091141 1.077268 0.000000 11 C 4.284950 2.791086 3.897148 1.389217 2.212762 12 H 5.091245 3.526564 4.447360 2.212729 2.689088 13 H 4.218130 2.487465 2.574097 3.766330 4.479819 14 H 2.574121 4.214369 4.218069 2.719137 2.630865 15 C 3.485334 3.382446 2.988611 3.200196 3.489013 16 C 2.988717 3.843579 3.485212 2.878503 2.896167 17 O 4.072658 3.424075 4.672265 1.392906 2.081989 18 O 4.672263 2.507933 4.072647 2.264907 3.241743 19 C 4.435227 2.833423 4.435244 2.263177 3.209049 20 H 5.475389 3.810028 5.475415 3.065336 3.850324 21 H 3.938051 2.351413 3.938102 2.942617 3.937704 22 H 3.844579 4.925108 4.523675 3.492440 3.170312 23 H 4.523805 4.285526 3.844471 3.956542 4.091840 11 12 13 14 15 11 C 0.000000 12 H 1.077274 0.000000 13 H 2.718941 2.630814 0.000000 14 H 3.766424 4.479938 4.889386 0.000000 15 C 2.878410 2.896194 2.140882 3.386216 0.000000 16 C 3.200177 3.489080 3.386209 2.140879 1.407756 17 O 2.264924 3.241707 4.623032 3.185531 4.373932 18 O 1.392929 2.081985 3.185359 4.623162 3.987356 19 C 2.263196 3.209023 4.285161 4.285316 4.709937 20 H 3.065371 3.850283 5.194404 5.194565 5.723571 21 H 2.942625 3.937710 4.367845 4.367964 4.901623 22 H 3.956544 4.091907 4.273666 2.468922 2.165176 23 H 3.492336 3.170311 2.468938 4.273668 1.088298 16 17 18 19 20 16 C 0.000000 17 O 3.987398 0.000000 18 O 4.373952 2.295986 0.000000 19 C 4.709967 1.424530 1.424522 0.000000 20 H 5.723603 2.072167 2.072168 1.098001 0.000000 21 H 4.901643 2.073913 2.073917 1.098660 1.800055 22 H 1.088299 4.656108 5.233875 5.547677 6.499553 23 H 2.165178 5.233840 4.656047 5.547630 6.499500 21 22 23 21 H 0.000000 22 H 5.837240 0.000000 23 H 5.837208 2.488782 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 0.792605 -0.779198 1.416651 2 6 0 1.194080 -1.364530 0.078085 3 6 0 1.193898 1.364521 0.078246 4 6 0 0.792575 0.778961 1.416768 5 1 0 -0.180694 -1.183663 1.715492 6 1 0 1.508027 -1.142054 2.167698 7 1 0 -0.180709 1.183338 1.715767 8 1 0 1.508065 1.141734 2.167787 9 6 0 -0.758527 -0.694532 -0.970924 10 1 0 -0.506205 -1.344418 -1.792197 11 6 0 -0.758496 0.694685 -0.970782 12 1 0 -0.506313 1.344671 -1.792025 13 1 0 1.088434 2.444695 -0.012162 14 1 0 1.088666 -2.444691 -0.012525 15 6 0 2.109537 0.703983 -0.726759 16 6 0 2.109595 -0.703773 -0.726858 17 8 0 -1.815851 -1.147999 -0.185671 18 8 0 -1.815878 1.147987 -0.185471 19 6 0 -2.404455 -0.000061 0.418536 20 1 0 -3.487769 -0.000064 0.239546 21 1 0 -2.200889 -0.000160 1.498172 22 1 0 2.649223 -1.244208 -1.502182 23 1 0 2.649118 1.244575 -1.502006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100533 1.0126952 0.9486294 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 650.5228867616 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\dk1814\Desktop\TS\ex2exoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000190 -0.000011 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 -0.000006948 0.000005660 0.000013045 2 6 0.000015890 -0.000008152 -0.000003071 3 6 0.000009077 0.000009918 -0.000001276 4 6 -0.000006781 -0.000006185 0.000010840 5 1 0.000008716 0.000005148 -0.000009445 6 1 0.000003518 -0.000001387 0.000001068 7 1 0.000009689 -0.000005286 -0.000008821 8 1 0.000003400 0.000001263 0.000001291 9 6 -0.000007845 0.000030758 0.000016504 10 1 0.000003924 0.000001958 -0.000002774 11 6 0.000002139 -0.000030095 0.000013169 12 1 0.000001511 -0.000001937 -0.000000634 13 1 -0.000001650 -0.000000159 -0.000004436 14 1 -0.000003522 0.000000543 -0.000003292 15 6 0.000000998 0.000011111 -0.000003048 16 6 -0.000004622 -0.000011990 -0.000004382 17 8 0.000015359 -0.000052113 0.000016808 18 8 0.000013188 0.000051798 0.000017489 19 6 -0.000044949 -0.000000333 -0.000039597 20 1 -0.000001111 -0.000000365 -0.000003356 21 1 -0.000010178 0.000000018 -0.000004134 22 1 -0.000000020 -0.000000951 -0.000000847 23 1 0.000000216 0.000000779 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052113 RMS 0.000014380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044108 RMS 0.000006091 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 --- -0.03934 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06153 0.06462 Eigenvalues --- 0.08224 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16198 Eigenvalues --- 0.16906 0.18889 0.23002 0.23904 0.25517 Eigenvalues --- 0.26021 0.27562 0.28223 0.29802 0.30385 Eigenvalues --- 0.30980 0.32065 0.33286 0.33980 0.35164 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40703 0.40973 0.43195 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56549 -0.56463 0.17178 -0.17146 -0.14857 D78 R17 D69 D71 D55 1 0.14826 0.13155 0.11576 -0.11539 0.10600 RFO step: Lambda0=1.132955332D-08 Lambda=-6.50462718D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023960 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.00000 0.00000 0.00005 0.00005 2.86319 R2 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R3 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R4 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R5 4.37585 -0.00001 0.00000 -0.00043 -0.00043 4.37542 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.62032 0.00001 0.00000 0.00000 0.00000 2.62033 R8 2.86316 0.00000 0.00000 -0.00002 -0.00002 2.86314 R9 4.37543 -0.00001 0.00000 0.00094 0.00094 4.37637 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62035 0.00000 0.00000 -0.00008 -0.00008 2.62027 R12 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44351 0.00000 0.00000 -0.00187 -0.00187 4.44163 R15 4.44353 -0.00001 0.00000 -0.00195 -0.00195 4.44157 R16 2.03574 0.00000 0.00000 0.00002 0.00002 2.03576 R17 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R18 2.63221 -0.00001 0.00000 0.00003 0.00003 2.63224 R19 2.03575 0.00000 0.00000 -0.00002 -0.00002 2.03573 R20 2.63225 -0.00002 0.00000 -0.00011 -0.00011 2.63214 R21 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R24 2.69197 -0.00004 0.00000 -0.00021 -0.00021 2.69176 R25 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R26 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 A1 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A2 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A3 1.87941 0.00000 0.00000 0.00003 0.00003 1.87944 A4 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A5 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A6 1.84425 0.00000 0.00000 0.00004 0.00004 1.84428 A7 1.63585 0.00000 0.00000 0.00003 0.00003 1.63588 A8 2.01643 0.00000 0.00000 -0.00002 -0.00002 2.01641 A9 2.09870 0.00000 0.00000 0.00002 0.00002 2.09872 A10 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A11 1.72733 0.00000 0.00000 0.00012 0.00012 1.72744 A12 2.08087 0.00000 0.00000 -0.00006 -0.00006 2.08080 A13 1.63594 0.00000 0.00000 -0.00028 -0.00028 1.63566 A14 2.01641 0.00000 0.00000 0.00004 0.00004 2.01645 A15 2.09866 0.00000 0.00000 0.00017 0.00017 2.09882 A16 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A17 1.72741 0.00000 0.00000 -0.00016 -0.00016 1.72725 A18 2.08085 0.00000 0.00000 -0.00002 -0.00002 2.08083 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A20 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A21 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A23 1.87940 0.00000 0.00000 0.00009 0.00009 1.87948 A24 1.84426 0.00000 0.00000 0.00000 0.00000 1.84426 A25 2.15586 -0.00001 0.00000 -0.00015 -0.00015 2.15571 A26 2.15583 -0.00001 0.00000 -0.00004 -0.00004 2.15578 A27 1.54410 0.00000 0.00000 0.00021 0.00021 1.54431 A28 1.86427 0.00000 0.00000 0.00013 0.00013 1.86440 A29 1.86554 0.00001 0.00000 0.00002 0.00002 1.86557 A30 2.21848 0.00000 0.00000 -0.00004 -0.00004 2.21845 A31 1.99455 0.00000 0.00000 -0.00007 -0.00007 1.99448 A32 1.90235 -0.00001 0.00000 -0.00012 -0.00012 1.90223 A33 1.86436 0.00000 0.00000 -0.00017 -0.00017 1.86419 A34 1.54424 0.00000 0.00000 -0.00024 -0.00024 1.54400 A35 1.86557 0.00001 0.00000 -0.00005 -0.00005 1.86552 A36 2.21841 0.00000 0.00000 0.00019 0.00019 2.21861 A37 1.90231 -0.00001 0.00000 0.00002 0.00002 1.90233 A38 1.99450 0.00000 0.00000 0.00007 0.00007 1.99458 A39 2.06739 0.00000 0.00000 0.00006 0.00006 2.06745 A40 2.09939 0.00000 0.00000 -0.00003 -0.00003 2.09937 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 2.06742 0.00000 0.00000 -0.00004 -0.00004 2.06738 A43 2.09938 0.00000 0.00000 0.00002 0.00002 2.09940 A44 2.09054 0.00000 0.00000 0.00001 0.00001 2.09054 A45 1.86546 0.00001 0.00000 0.00001 0.00001 1.86547 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91614 0.00000 0.00000 0.00002 0.00002 1.91616 A49 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A50 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A51 1.91791 0.00000 0.00000 -0.00004 -0.00004 1.91787 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A53 1.05486 0.00001 0.00000 0.00054 0.00054 1.05540 A54 1.82353 0.00000 0.00000 0.00031 0.00031 1.82385 A55 1.82355 0.00000 0.00000 0.00024 0.00024 1.82379 D1 -1.22213 0.00000 0.00000 -0.00002 -0.00002 -1.22215 D2 -3.01200 0.00000 0.00000 -0.00003 -0.00003 -3.01203 D3 0.56928 0.00000 0.00000 0.00014 0.00014 0.56942 D4 0.95874 0.00000 0.00000 -0.00007 -0.00007 0.95868 D5 -0.83112 0.00000 0.00000 -0.00008 -0.00008 -0.83121 D6 2.75015 0.00000 0.00000 0.00009 0.00009 2.75025 D7 2.95591 0.00000 0.00000 -0.00006 -0.00006 2.95586 D8 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16597 D9 -1.53586 0.00000 0.00000 0.00010 0.00010 -1.53576 D10 0.00010 0.00000 0.00000 -0.00033 -0.00033 -0.00023 D11 2.16022 -0.00001 0.00000 -0.00045 -0.00045 2.15977 D12 -2.08900 0.00000 0.00000 -0.00043 -0.00043 -2.08943 D13 -2.16002 0.00001 0.00000 -0.00021 -0.00021 -2.16024 D14 0.00010 0.00000 0.00000 -0.00034 -0.00034 -0.00024 D15 2.03407 0.00000 0.00000 -0.00032 -0.00032 2.03375 D16 2.08921 0.00000 0.00000 -0.00028 -0.00028 2.08893 D17 -2.03385 0.00000 0.00000 -0.00040 -0.00040 -2.03426 D18 0.00011 0.00000 0.00000 -0.00038 -0.00038 -0.00027 D19 -1.77079 0.00000 0.00000 -0.00025 -0.00025 -1.77104 D20 0.42083 0.00000 0.00000 -0.00031 -0.00031 0.42053 D21 2.49271 0.00000 0.00000 -0.00026 -0.00026 2.49245 D22 -2.90782 0.00000 0.00000 0.00008 0.00008 -2.90774 D23 1.13270 0.00000 0.00000 0.00001 0.00001 1.13271 D24 -0.90164 0.00001 0.00000 0.00008 0.00008 -0.90157 D25 -0.87113 0.00000 0.00000 0.00006 0.00006 -0.87107 D26 -3.11379 0.00000 0.00000 0.00000 0.00000 -3.11380 D27 1.13505 0.00001 0.00000 0.00006 0.00006 1.13511 D28 1.25617 0.00000 0.00000 0.00003 0.00003 1.25620 D29 -0.98650 0.00000 0.00000 -0.00004 -0.00004 -0.98653 D30 -3.02084 0.00001 0.00000 0.00003 0.00003 -3.02081 D31 -0.60103 0.00000 0.00000 -0.00004 -0.00004 -0.60107 D32 2.78335 0.00000 0.00000 0.00003 0.00003 2.78339 D33 1.13878 0.00000 0.00000 0.00006 0.00006 1.13885 D34 -1.76002 0.00000 0.00000 0.00014 0.00014 -1.75988 D35 2.99628 0.00000 0.00000 0.00012 0.00012 2.99640 D36 0.09747 0.00000 0.00000 0.00020 0.00020 0.09768 D37 1.22209 0.00000 0.00000 0.00014 0.00014 1.22224 D38 -0.95878 0.00000 0.00000 0.00020 0.00020 -0.95858 D39 -2.95596 0.00000 0.00000 0.00020 0.00020 -2.95576 D40 3.01201 0.00000 0.00000 0.00001 0.00001 3.01202 D41 0.83113 0.00000 0.00000 0.00006 0.00006 0.83119 D42 -1.16604 0.00000 0.00000 0.00006 0.00006 -1.16598 D43 -0.56946 0.00000 0.00000 0.00046 0.00046 -0.56900 D44 -2.75033 0.00000 0.00000 0.00052 0.00052 -2.74982 D45 1.53568 0.00000 0.00000 0.00052 0.00052 1.53619 D46 -1.13267 0.00000 0.00000 -0.00011 -0.00011 -1.13278 D47 2.90786 0.00000 0.00000 -0.00019 -0.00019 2.90766 D48 0.90168 -0.00001 0.00000 -0.00019 -0.00019 0.90149 D49 3.11382 0.00000 0.00000 -0.00009 -0.00009 3.11373 D50 0.87117 0.00000 0.00000 -0.00018 -0.00018 0.87099 D51 -1.13502 -0.00001 0.00000 -0.00017 -0.00017 -1.13519 D52 0.98651 0.00000 0.00000 -0.00003 -0.00003 0.98649 D53 -1.25614 0.00000 0.00000 -0.00011 -0.00011 -1.25625 D54 3.02086 -0.00001 0.00000 -0.00011 -0.00011 3.02075 D55 0.60116 0.00000 0.00000 -0.00038 -0.00038 0.60078 D56 -2.78328 0.00000 0.00000 -0.00027 -0.00027 -2.78355 D57 -1.13880 0.00000 0.00000 0.00001 0.00001 -1.13880 D58 1.75995 0.00000 0.00000 0.00011 0.00011 1.76006 D59 -2.99635 0.00000 0.00000 0.00011 0.00011 -2.99624 D60 -0.09760 0.00000 0.00000 0.00022 0.00022 -0.09738 D61 -0.42099 0.00000 0.00000 0.00082 0.00082 -0.42017 D62 1.77064 0.00000 0.00000 0.00074 0.00074 1.77138 D63 -2.49287 0.00000 0.00000 0.00079 0.00079 -2.49208 D64 -0.45496 0.00000 0.00000 0.00043 0.00043 -0.45453 D65 1.26687 0.00000 0.00000 0.00063 0.00063 1.26750 D66 0.45502 0.00000 0.00000 -0.00065 -0.00065 0.45437 D67 -1.26676 0.00000 0.00000 -0.00099 -0.00099 -1.26775 D68 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D69 1.76591 0.00000 0.00000 -0.00035 -0.00035 1.76556 D70 -2.00980 -0.00001 0.00000 0.00015 0.00015 -2.00965 D71 -1.76570 0.00000 0.00000 -0.00037 -0.00037 -1.76606 D72 0.00022 0.00000 0.00000 -0.00073 -0.00073 -0.00051 D73 2.50769 0.00000 0.00000 -0.00023 -0.00023 2.50746 D74 2.00974 0.00001 0.00000 0.00005 0.00005 2.00979 D75 -2.50753 0.00000 0.00000 -0.00032 -0.00032 -2.50784 D76 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D77 1.91047 0.00000 0.00000 -0.00033 -0.00033 1.91014 D78 -2.69537 0.00001 0.00000 -0.00010 -0.00010 -2.69547 D79 -0.09845 0.00000 0.00000 -0.00044 -0.00044 -0.09888 D80 -1.91048 0.00000 0.00000 0.00035 0.00035 -1.91013 D81 0.09854 0.00000 0.00000 0.00014 0.00014 0.09868 D82 2.69522 0.00000 0.00000 0.00062 0.00062 2.69584 D83 -0.00006 0.00000 0.00000 0.00018 0.00018 0.00013 D84 2.90001 0.00000 0.00000 0.00011 0.00011 2.90012 D85 -2.90007 0.00000 0.00000 0.00008 0.00008 -2.89999 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.15767 0.00000 0.00000 0.00052 0.00052 0.15820 D88 2.24019 0.00000 0.00000 0.00053 0.00053 2.24072 D89 -1.92794 0.00000 0.00000 0.00055 0.00055 -1.92739 D90 -0.15771 0.00000 0.00000 -0.00041 -0.00041 -0.15812 D91 -2.24022 0.00000 0.00000 -0.00044 -0.00044 -2.24066 D92 1.92790 0.00000 0.00000 -0.00041 -0.00041 1.92749 D93 0.48274 0.00000 0.00000 -0.00033 -0.00033 0.48241 D94 1.57605 0.00001 0.00000 0.00032 0.00032 1.57637 D95 -1.57604 -0.00001 0.00000 -0.00033 -0.00033 -1.57638 D96 -0.48274 0.00000 0.00000 0.00032 0.00032 -0.48242 D97 2.59493 0.00000 0.00000 -0.00029 -0.00030 2.59463 D98 -2.59495 0.00000 0.00000 0.00035 0.00035 -2.59459 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.685821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3156 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,16) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3154 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,21) 2.3514 -DE/DX = 0.0 ! ! R15 R(7,21) 2.3514 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,17) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R20 R(11,18) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4078 -DE/DX = 0.0 ! ! R22 R(15,23) 1.0883 -DE/DX = 0.0 ! ! R23 R(16,22) 1.0883 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4245 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4245 -DE/DX = 0.0 ! ! R26 R(19,20) 1.098 -DE/DX = 0.0 ! ! R27 R(19,21) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7308 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4983 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6824 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6635 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2787 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6675 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7273 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5328 -DE/DX = 0.0 ! ! A9 A(1,2,16) 120.2468 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.652 -DE/DX = 0.0 ! ! A11 A(9,2,16) 98.9685 -DE/DX = 0.0 ! ! A12 A(14,2,16) 119.2248 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.7326 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.5316 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2442 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6522 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9732 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2239 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7311 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6633 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2788 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4984 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6815 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.668 -DE/DX = 0.0 ! ! A25 A(1,5,21) 123.5214 -DE/DX = 0.0 ! ! A26 A(4,7,21) 123.5198 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.4705 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.8146 -DE/DX = 0.0 ! ! A29 A(2,9,17) 106.8878 -DE/DX = 0.0 ! ! A30 A(10,9,11) 127.1098 -DE/DX = 0.0 ! ! A31 A(10,9,17) 114.2791 -DE/DX = 0.0 ! ! A32 A(11,9,17) 108.9967 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.8199 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.4783 -DE/DX = 0.0 ! ! A35 A(3,11,18) 106.8891 -DE/DX = 0.0 ! ! A36 A(9,11,12) 127.1058 -DE/DX = 0.0 ! ! A37 A(9,11,18) 108.9942 -DE/DX = 0.0 ! ! A38 A(12,11,18) 114.2766 -DE/DX = 0.0 ! ! A39 A(3,15,16) 118.4525 -DE/DX = 0.0 ! ! A40 A(3,15,23) 120.2865 -DE/DX = 0.0 ! ! A41 A(16,15,23) 119.7793 -DE/DX = 0.0 ! ! A42 A(2,16,15) 118.4543 -DE/DX = 0.0 ! ! A43 A(2,16,22) 120.2857 -DE/DX = 0.0 ! ! A44 A(15,16,22) 119.7791 -DE/DX = 0.0 ! ! A45 A(9,17,19) 106.8827 -DE/DX = 0.0 ! ! A46 A(11,18,19) 106.8832 -DE/DX = 0.0 ! ! A47 A(17,19,18) 107.3902 -DE/DX = 0.0 ! ! A48 A(17,19,20) 109.7868 -DE/DX = 0.0 ! ! A49 A(17,19,21) 109.8872 -DE/DX = 0.0 ! ! A50 A(18,19,20) 109.7875 -DE/DX = 0.0 ! ! A51 A(18,19,21) 109.888 -DE/DX = 0.0 ! ! A52 A(20,19,21) 110.0597 -DE/DX = 0.0 ! ! A53 A(5,21,7) 60.4392 -DE/DX = 0.0 ! ! A54 A(5,21,19) 104.4807 -DE/DX = 0.0 ! ! A55 A(7,21,19) 104.482 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0229 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.5747 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 32.6173 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.932 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6199 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 157.5722 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3615 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.8096 -DE/DX = 0.0 ! ! D9 D(6,1,2,16) -87.9983 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0056 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.7714 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6909 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.7601 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0058 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5434 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.7029 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5312 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0065 -DE/DX = 0.0 ! ! D19 D(2,1,5,21) -101.4588 -DE/DX = 0.0 ! ! D20 D(4,1,5,21) 24.112 -DE/DX = 0.0 ! ! D21 D(6,1,5,21) 142.8217 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.606 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.8989 -DE/DX = 0.0 ! ! D24 D(1,2,9,17) -51.6602 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -49.9122 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.4072 -DE/DX = 0.0 ! ! D27 D(14,2,9,17) 65.0336 -DE/DX = 0.0 ! ! D28 D(16,2,9,10) 71.973 -DE/DX = 0.0 ! ! D29 D(16,2,9,11) -56.522 -DE/DX = 0.0 ! ! D30 D(16,2,9,17) -173.0812 -DE/DX = 0.0 ! ! D31 D(1,2,16,15) -34.4364 -DE/DX = 0.0 ! ! D32 D(1,2,16,22) 159.4743 -DE/DX = 0.0 ! ! D33 D(9,2,16,15) 65.2474 -DE/DX = 0.0 ! ! D34 D(9,2,16,22) -100.8419 -DE/DX = 0.0 ! ! D35 D(14,2,16,15) 171.6742 -DE/DX = 0.0 ! ! D36 D(14,2,16,22) 5.5848 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.0208 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9341 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.3638 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.5754 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.6205 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.8092 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.6277 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.5826 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 87.9877 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.8973 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.6079 -DE/DX = 0.0 ! ! D48 D(4,3,11,18) 51.6622 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.4089 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 49.9141 -DE/DX = 0.0 ! ! D51 D(13,3,11,18) -65.0317 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.5231 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.9717 -DE/DX = 0.0 ! ! D54 D(15,3,11,18) 173.0826 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) 34.4438 -DE/DX = 0.0 ! ! D56 D(4,3,15,23) -159.4702 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) -65.2486 -DE/DX = 0.0 ! ! D58 D(11,3,15,23) 100.8375 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -171.6783 -DE/DX = 0.0 ! ! D60 D(13,3,15,23) -5.5922 -DE/DX = 0.0 ! ! D61 D(1,4,7,21) -24.1208 -DE/DX = 0.0 ! ! D62 D(3,4,7,21) 101.4504 -DE/DX = 0.0 ! ! D63 D(8,4,7,21) -142.8309 -DE/DX = 0.0 ! ! D64 D(1,5,21,7) -26.0671 -DE/DX = 0.0 ! ! D65 D(1,5,21,19) 72.5862 -DE/DX = 0.0 ! ! D66 D(4,7,21,5) 26.0709 -DE/DX = 0.0 ! ! D67 D(4,7,21,19) -72.5802 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) -0.0003 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.1794 -DE/DX = 0.0 ! ! D70 D(2,9,11,18) -115.1532 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.167 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 0.0127 -DE/DX = 0.0 ! ! D73 D(10,9,11,18) 143.6801 -DE/DX = 0.0 ! ! D74 D(17,9,11,3) 115.1497 -DE/DX = 0.0 ! ! D75 D(17,9,11,12) -143.6706 -DE/DX = 0.0 ! ! D76 D(17,9,11,18) -0.0033 -DE/DX = 0.0 ! ! D77 D(2,9,17,19) 109.462 -DE/DX = 0.0 ! ! D78 D(10,9,17,19) -154.4336 -DE/DX = 0.0 ! ! D79 D(11,9,17,19) -5.6407 -DE/DX = 0.0 ! ! D80 D(3,11,18,19) -109.4623 -DE/DX = 0.0 ! ! D81 D(9,11,18,19) 5.6459 -DE/DX = 0.0 ! ! D82 D(12,11,18,19) 154.4245 -DE/DX = 0.0 ! ! D83 D(3,15,16,2) -0.0032 -DE/DX = 0.0 ! ! D84 D(3,15,16,22) 166.1585 -DE/DX = 0.0 ! ! D85 D(23,15,16,2) -166.1617 -DE/DX = 0.0 ! ! D86 D(23,15,16,22) 0.0 -DE/DX = 0.0 ! ! D87 D(9,17,19,18) 9.0341 -DE/DX = 0.0 ! ! D88 D(9,17,19,20) 128.3537 -DE/DX = 0.0 ! ! D89 D(9,17,19,21) -110.4629 -DE/DX = 0.0 ! ! D90 D(11,18,19,17) -9.0361 -DE/DX = 0.0 ! ! D91 D(11,18,19,20) -128.3553 -DE/DX = 0.0 ! ! D92 D(11,18,19,21) 110.4604 -DE/DX = 0.0 ! ! D93 D(17,19,21,5) 27.6591 -DE/DX = 0.0 ! ! D94 D(17,19,21,7) 90.3009 -DE/DX = 0.0 ! ! D95 D(18,19,21,5) -90.3007 -DE/DX = 0.0 ! ! D96 D(18,19,21,7) -27.6588 -DE/DX = 0.0 ! ! D97 D(20,19,21,5) 148.6785 -DE/DX = 0.0 ! ! D98 D(20,19,21,7) -148.6796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729594 0.779080 1.440606 2 6 0 -1.176138 1.364545 0.116453 3 6 0 -1.176021 -1.364506 0.116357 4 6 0 -0.729599 -0.779079 1.440579 5 1 0 0.253275 1.183495 1.706364 6 1 0 -1.419171 1.141883 2.215476 7 1 0 0.253239 -1.183506 1.706422 8 1 0 -1.419264 -1.141906 2.215357 9 6 0 0.739821 0.694600 -0.998118 10 1 0 0.459857 1.344567 -1.810319 11 6 0 0.739759 -0.694617 -0.998102 12 1 0 0.459902 -1.344521 -1.810397 13 1 0 -1.073706 -2.444674 0.022332 14 1 0 -1.073824 2.444712 0.022425 15 6 0 -2.118369 -0.703873 -0.657129 16 6 0 -2.118395 0.703883 -0.657096 17 8 0 1.823133 1.147970 -0.249067 18 8 0 1.823108 -1.148016 -0.249079 19 6 0 2.431825 -0.000037 0.334762 20 1 0 3.508459 -0.000042 0.119202 21 1 0 2.264925 -0.000033 1.420671 22 1 0 -2.683946 1.244401 -1.413659 23 1 0 -2.683899 -1.244381 -1.413714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515109 0.000000 3 C 2.558886 2.729051 0.000000 4 C 1.558158 2.558873 1.515118 0.000000 5 H 1.095541 2.145651 3.326157 2.210968 0.000000 6 H 1.098893 2.124745 3.278324 2.183132 1.748714 7 H 2.210964 3.326211 2.145658 1.095538 2.367001 8 H 2.183133 3.278232 2.124740 1.098891 2.909287 9 C 2.848454 2.315598 3.025297 3.205958 2.791051 10 H 3.507576 2.527712 3.705031 4.061160 3.526426 11 C 3.205944 3.025400 2.315379 2.848388 3.328380 12 H 4.061232 3.705188 2.527652 3.507633 4.336032 13 H 3.538715 3.811758 1.089069 2.214508 4.214315 14 H 2.214512 1.089068 3.811747 3.538711 2.487470 15 C 2.920332 2.400954 1.386628 2.516887 3.843560 16 C 2.516899 1.386615 2.400944 2.920303 3.382424 17 O 3.083422 3.029214 3.929503 3.617301 2.507873 18 O 3.617322 3.929638 3.029057 3.083403 3.424044 19 C 3.438675 3.863566 3.863422 3.438654 2.833394 20 H 4.507131 4.879298 4.879151 4.507113 3.809996 21 H 3.094278 3.924789 3.924682 3.094266 2.351403 22 H 3.490394 2.151549 3.379525 4.007570 4.285501 23 H 4.007599 3.379533 2.151568 3.490385 4.925085 6 7 8 9 10 6 H 0.000000 7 H 2.909214 0.000000 8 H 2.283788 1.748717 0.000000 9 C 3.897242 3.328450 4.284953 0.000000 10 H 4.447342 4.336048 5.091141 1.077268 0.000000 11 C 4.284950 2.791086 3.897148 1.389217 2.212762 12 H 5.091245 3.526564 4.447360 2.212729 2.689088 13 H 4.218130 2.487465 2.574097 3.766330 4.479819 14 H 2.574121 4.214369 4.218069 2.719137 2.630865 15 C 3.485334 3.382446 2.988611 3.200196 3.489013 16 C 2.988717 3.843579 3.485212 2.878503 2.896167 17 O 4.072658 3.424075 4.672265 1.392906 2.081989 18 O 4.672263 2.507933 4.072647 2.264907 3.241743 19 C 4.435227 2.833423 4.435244 2.263177 3.209049 20 H 5.475389 3.810028 5.475415 3.065336 3.850324 21 H 3.938051 2.351413 3.938102 2.942617 3.937704 22 H 3.844579 4.925108 4.523675 3.492440 3.170312 23 H 4.523805 4.285526 3.844471 3.956542 4.091840 11 12 13 14 15 11 C 0.000000 12 H 1.077274 0.000000 13 H 2.718941 2.630814 0.000000 14 H 3.766424 4.479938 4.889386 0.000000 15 C 2.878410 2.896194 2.140882 3.386216 0.000000 16 C 3.200177 3.489080 3.386209 2.140879 1.407756 17 O 2.264924 3.241707 4.623032 3.185531 4.373932 18 O 1.392929 2.081985 3.185359 4.623162 3.987356 19 C 2.263196 3.209023 4.285161 4.285316 4.709937 20 H 3.065371 3.850283 5.194404 5.194565 5.723571 21 H 2.942625 3.937710 4.367845 4.367964 4.901623 22 H 3.956544 4.091907 4.273666 2.468922 2.165176 23 H 3.492336 3.170311 2.468938 4.273668 1.088298 16 17 18 19 20 16 C 0.000000 17 O 3.987398 0.000000 18 O 4.373952 2.295986 0.000000 19 C 4.709967 1.424530 1.424522 0.000000 20 H 5.723603 2.072167 2.072168 1.098001 0.000000 21 H 4.901643 2.073913 2.073917 1.098660 1.800055 22 H 1.088299 4.656108 5.233875 5.547677 6.499553 23 H 2.165178 5.233840 4.656047 5.547630 6.499500 21 22 23 21 H 0.000000 22 H 5.837240 0.000000 23 H 5.837208 2.488782 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 0.792605 -0.779198 1.416651 2 6 0 1.194080 -1.364530 0.078085 3 6 0 1.193898 1.364521 0.078246 4 6 0 0.792575 0.778961 1.416768 5 1 0 -0.180694 -1.183663 1.715492 6 1 0 1.508027 -1.142054 2.167698 7 1 0 -0.180709 1.183338 1.715767 8 1 0 1.508065 1.141734 2.167787 9 6 0 -0.758527 -0.694532 -0.970924 10 1 0 -0.506205 -1.344418 -1.792197 11 6 0 -0.758496 0.694685 -0.970782 12 1 0 -0.506313 1.344671 -1.792025 13 1 0 1.088434 2.444695 -0.012162 14 1 0 1.088666 -2.444691 -0.012525 15 6 0 2.109537 0.703983 -0.726759 16 6 0 2.109595 -0.703773 -0.726858 17 8 0 -1.815851 -1.147999 -0.185671 18 8 0 -1.815878 1.147987 -0.185471 19 6 0 -2.404455 -0.000061 0.418536 20 1 0 -3.487769 -0.000064 0.239546 21 1 0 -2.200889 -0.000160 1.498172 22 1 0 2.649223 -1.244208 -1.502182 23 1 0 2.649118 1.244575 -1.502006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100533 1.0126952 0.9486294 ********************************************************************** 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060546 0.374486 -0.033026 0.333676 0.352749 0.375828 2 C 0.374486 4.999277 -0.022705 -0.033027 -0.033808 -0.039440 3 C -0.033026 -0.022705 4.999305 0.374479 0.001388 0.002385 4 C 0.333676 -0.033027 0.374479 5.060551 -0.027673 -0.034064 5 H 0.352749 -0.033808 0.001388 -0.027673 0.605945 -0.042574 6 H 0.375828 -0.039440 0.002385 -0.034064 -0.042574 0.602108 7 H -0.027674 0.001389 -0.033808 0.352752 -0.012410 0.004405 8 H -0.034062 0.002383 -0.039439 0.375826 0.004406 -0.012450 9 C -0.004119 0.109687 -0.006325 -0.014422 -0.010503 0.002064 10 H 0.000461 -0.018635 0.001041 0.000286 0.000522 -0.000059 11 C -0.014417 -0.006324 0.109713 -0.004128 0.000554 0.000341 12 H 0.000286 0.001042 -0.018646 0.000462 -0.000050 0.000003 13 H 0.005215 0.000137 0.361915 -0.051197 -0.000156 -0.000112 14 H -0.051198 0.361915 0.000137 0.005215 -0.000666 -0.000656 15 C -0.031229 -0.043952 0.553353 -0.023523 0.001073 0.001688 16 C -0.023525 0.553389 -0.043947 -0.031230 0.003493 -0.005866 17 O -0.004493 -0.010799 -0.000388 0.000321 0.013073 0.000029 18 O 0.000320 -0.000388 -0.010801 -0.004492 0.000123 -0.000028 19 C -0.000445 0.000261 0.000261 -0.000444 -0.000290 -0.000014 20 H 0.000065 -0.000074 -0.000074 0.000065 0.000258 -0.000002 21 H 0.000522 0.000713 0.000713 0.000522 -0.001799 0.000088 22 H 0.005698 -0.052127 0.006076 -0.000156 -0.000199 -0.000050 23 H -0.000156 0.006076 -0.052127 0.005698 0.000017 -0.000001 7 8 9 10 11 12 1 C -0.027674 -0.034062 -0.004119 0.000461 -0.014417 0.000286 2 C 0.001389 0.002383 0.109687 -0.018635 -0.006324 0.001042 3 C -0.033808 -0.039439 -0.006325 0.001041 0.109713 -0.018646 4 C 0.352752 0.375826 -0.014422 0.000286 -0.004128 0.000462 5 H -0.012410 0.004406 -0.010503 0.000522 0.000554 -0.000050 6 H 0.004405 -0.012450 0.002064 -0.000059 0.000341 0.000003 7 H 0.605941 -0.042572 0.000554 -0.000050 -0.010499 0.000522 8 H -0.042572 0.602105 0.000341 0.000003 0.002065 -0.000059 9 C 0.000554 0.000341 4.923700 0.381023 0.490186 -0.042181 10 H -0.000050 0.000003 0.381023 0.540715 -0.042182 -0.000192 11 C -0.010499 0.002065 0.490186 -0.042182 4.923723 0.381023 12 H 0.000522 -0.000059 -0.042181 -0.000192 0.381023 0.540731 13 H -0.000666 -0.000656 0.001100 -0.000034 -0.008909 -0.000380 14 H -0.000156 -0.000112 -0.008905 -0.000380 0.001099 -0.000034 15 C 0.003494 -0.005868 -0.022841 0.002108 -0.016912 -0.004215 16 C 0.001073 0.001689 -0.016891 -0.004215 -0.022836 0.002107 17 O 0.000123 -0.000028 0.230635 -0.036733 -0.039162 0.002500 18 O 0.013070 0.000029 -0.039161 0.002500 0.230623 -0.036734 19 C -0.000290 -0.000014 -0.058169 0.005649 -0.058171 0.005648 20 H 0.000258 -0.000002 0.003980 0.000082 0.003981 0.000082 21 H -0.001798 0.000088 0.004885 -0.000393 0.004884 -0.000394 22 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 23 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 13 14 15 16 17 18 1 C 0.005215 -0.051198 -0.031229 -0.023525 -0.004493 0.000320 2 C 0.000137 0.361915 -0.043952 0.553389 -0.010799 -0.000388 3 C 0.361915 0.000137 0.553353 -0.043947 -0.000388 -0.010801 4 C -0.051197 0.005215 -0.023523 -0.031230 0.000321 -0.004492 5 H -0.000156 -0.000666 0.001073 0.003493 0.013073 0.000123 6 H -0.000112 -0.000656 0.001688 -0.005866 0.000029 -0.000028 7 H -0.000666 -0.000156 0.003494 0.001073 0.000123 0.013070 8 H -0.000656 -0.000112 -0.005868 0.001689 -0.000028 0.000029 9 C 0.001100 -0.008905 -0.022841 -0.016891 0.230635 -0.039161 10 H -0.000034 -0.000380 0.002108 -0.004215 -0.036733 0.002500 11 C -0.008909 0.001099 -0.016912 -0.022836 -0.039162 0.230623 12 H -0.000380 -0.000034 -0.004215 0.002107 0.002500 -0.036734 13 H 0.613631 -0.000004 -0.042416 0.007379 -0.000011 0.000524 14 H -0.000004 0.613630 0.007379 -0.042415 0.000524 -0.000011 15 C -0.042416 0.007379 4.906307 0.509960 0.000474 0.000580 16 C 0.007379 -0.042415 0.509960 4.906240 0.000580 0.000474 17 O -0.000011 0.000524 0.000474 0.000580 8.190586 -0.042474 18 O 0.000524 -0.000011 0.000580 0.000474 -0.042474 8.190606 19 C -0.000038 -0.000038 -0.000126 -0.000126 0.255629 0.255640 20 H 0.000000 0.000000 0.000006 0.000006 -0.035478 -0.035479 21 H 0.000009 0.000009 -0.000061 -0.000061 -0.050904 -0.050904 22 H -0.000145 -0.007994 -0.051750 0.367131 -0.000014 0.000001 23 H -0.007993 -0.000145 0.367132 -0.051748 0.000001 -0.000014 19 20 21 22 23 1 C -0.000445 0.000065 0.000522 0.005698 -0.000156 2 C 0.000261 -0.000074 0.000713 -0.052127 0.006076 3 C 0.000261 -0.000074 0.000713 0.006076 -0.052127 4 C -0.000444 0.000065 0.000522 -0.000156 0.005698 5 H -0.000290 0.000258 -0.001799 -0.000199 0.000017 6 H -0.000014 -0.000002 0.000088 -0.000050 -0.000001 7 H -0.000290 0.000258 -0.001798 0.000017 -0.000199 8 H -0.000014 -0.000002 0.000088 -0.000001 -0.000050 9 C -0.058169 0.003980 0.004885 0.000631 -0.000074 10 H 0.005649 0.000082 -0.000393 0.000298 0.000020 11 C -0.058171 0.003981 0.004884 -0.000074 0.000631 12 H 0.005648 0.000082 -0.000394 0.000020 0.000298 13 H -0.000038 0.000000 0.000009 -0.000145 -0.007993 14 H -0.000038 0.000000 0.000009 -0.007994 -0.000145 15 C -0.000126 0.000006 -0.000061 -0.051750 0.367132 16 C -0.000126 0.000006 -0.000061 0.367131 -0.051748 17 O 0.255629 -0.035478 -0.050904 -0.000014 0.000001 18 O 0.255640 -0.035479 -0.050904 0.000001 -0.000014 19 C 4.669088 0.366200 0.360629 0.000000 0.000000 20 H 0.366200 0.618340 -0.072749 0.000000 0.000000 21 H 0.360629 -0.072749 0.665398 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.624218 -0.007408 23 H 0.000000 0.000000 0.000000 -0.007408 0.624215 Mulliken charges: 1 1 C -0.285510 2 C -0.149476 3 C -0.149478 4 C -0.285499 5 H 0.146525 6 H 0.146376 7 H 0.146523 8 H 0.146377 9 C 0.074804 10 H 0.168165 11 C 0.074789 12 H 0.168160 13 H 0.122808 14 H 0.122805 15 C -0.110662 16 C -0.110661 17 O -0.473992 18 O -0.474005 19 C 0.199161 20 H 0.150533 21 H 0.140603 22 H 0.115827 23 H 0.115826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007392 2 C -0.026671 3 C -0.026671 4 C 0.007401 9 C 0.242969 11 C 0.242949 15 C 0.005164 16 C 0.005166 17 O -0.473992 18 O -0.474005 19 C 0.490298 Electronic spatial extent (au): = 1462.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0003 XZ= -2.5914 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0003 XZ= -2.5914 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3441 YYY= 0.0009 ZZZ= -4.5868 XYY= 4.5873 XXY= -0.0014 XXZ= 2.3255 XZZ= -4.2953 YZZ= -0.0005 YYZ= -4.6289 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3989 YYYY= -454.0306 ZZZZ= -400.8077 XXXY= 0.0032 XXXZ= -25.2345 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= 1.4107 ZZZY= 0.0020 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= -0.0020 YYXZ= -2.4751 ZZXY= -0.0005 N-N= 6.505228867616D+02 E-N=-2.466014337848D+03 KE= 4.958562951219D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FTS|RB3LYP|6-31G(d)|C9H12O2|DK1814|01-F eb-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7295938015 ,0.779079838,1.4406062906|C,-1.176138011,1.3645448492,0.1164526343|C,- 1.1760208259,-1.3645064062,0.1163568949|C,-0.72959926,-0.7790786099,1. 4405794236|H,0.2532746233,1.1834953167,1.7063638471|H,-1.4191708046,1. 1418829645,2.2154757359|H,0.2532385636,-1.1835060921,1.7064215977|H,-1 .4192643771,-1.1419055102,2.2153567551|C,0.7398207629,0.6946000866,-0. 9981180779|H,0.4598573546,1.3445669097,-1.8103193733|C,0.7397588207,-0 .6946173891,-0.9981021619|H,0.4599016479,-1.3445214187,-1.8103973066|H ,-1.0737055171,-2.444674287,0.0223317647|H,-1.0738241775,2.4447119056, 0.0224250086|C,-2.1183694552,-0.7038732796,-0.6571290337|C,-2.11839514 02,0.7038827059,-0.6570961396|O,1.8231330323,1.1479701429,-0.249067308 |O,1.8231077906,-1.148016263,-0.2490785796|C,2.4318252817,-0.000037432 4,0.3347622709|H,3.5084586311,-0.0000423552,0.1192017453|H,2.264924617 4,-0.0000332304,1.4206706739|H,-2.6839464985,1.2444013168,-1.413658780 5|H,-2.6838992576,-1.2443807622,-1.4137138814||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.488669|RMSD=7.662e-009|RMSF=1.438e-005|Dipole=0.11 14272,0.0000376,-0.1023543|Quadrupole=-1.0452937,-1.3285325,2.3738262, 0.0000212,2.047002,-0.0001103|PG=C01 [X(C9H12O2)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 19 minutes 57.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 01 15:59:44 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=1,25=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=2,8=2,9=2,10=2,18=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\dk1814\Desktop\TS\ex2exoTSb3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7295938015,0.779079838,1.4406062906 C,0,-1.176138011,1.3645448492,0.1164526343 C,0,-1.1760208259,-1.3645064062,0.1163568949 C,0,-0.72959926,-0.7790786099,1.4405794236 H,0,0.2532746233,1.1834953167,1.7063638471 H,0,-1.4191708046,1.1418829645,2.2154757359 H,0,0.2532385636,-1.1835060921,1.7064215977 H,0,-1.4192643771,-1.1419055102,2.2153567551 C,0,0.7398207629,0.6946000866,-0.9981180779 H,0,0.4598573546,1.3445669097,-1.8103193733 C,0,0.7397588207,-0.6946173891,-0.9981021619 H,0,0.4599016479,-1.3445214187,-1.8103973066 H,0,-1.0737055171,-2.444674287,0.0223317647 H,0,-1.0738241775,2.4447119056,0.0224250086 C,0,-2.1183694552,-0.7038732796,-0.6571290337 C,0,-2.1183951402,0.7038827059,-0.6570961396 O,0,1.8231330323,1.1479701429,-0.249067308 O,0,1.8231077906,-1.148016263,-0.2490785796 C,0,2.4318252817,-0.0000374324,0.3347622709 H,0,3.5084586311,-0.0000423552,0.1192017453 H,0,2.2649246174,-0.0000332304,1.4206706739 H,0,-2.6839464985,1.2444013168,-1.4136587805 H,0,-2.6838992576,-1.2443807622,-1.4137138814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3156 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.3154 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,21) 2.3514 calculate D2E/DX2 analytically ! ! R15 R(7,21) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(9,17) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(11,18) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4078 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.0883 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.098 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7308 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4983 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6824 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6635 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2787 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6675 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 93.7273 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5328 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 120.2468 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 99.652 calculate D2E/DX2 analytically ! ! A11 A(9,2,16) 98.9685 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 119.2248 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 93.7326 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.5316 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.2442 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 99.6522 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 98.9732 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.2239 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7311 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.6633 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.2788 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4984 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.6815 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.668 calculate D2E/DX2 analytically ! ! A25 A(1,5,21) 123.5214 calculate D2E/DX2 analytically ! ! A26 A(4,7,21) 123.5198 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 88.4705 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 106.8146 calculate D2E/DX2 analytically ! ! A29 A(2,9,17) 106.8878 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 127.1098 calculate D2E/DX2 analytically ! ! A31 A(10,9,17) 114.2791 calculate D2E/DX2 analytically ! ! A32 A(11,9,17) 108.9967 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 106.8199 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 88.4783 calculate D2E/DX2 analytically ! ! A35 A(3,11,18) 106.8891 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 127.1058 calculate D2E/DX2 analytically ! ! A37 A(9,11,18) 108.9942 calculate D2E/DX2 analytically ! ! A38 A(12,11,18) 114.2766 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 118.4525 calculate D2E/DX2 analytically ! ! A40 A(3,15,23) 120.2865 calculate D2E/DX2 analytically ! ! A41 A(16,15,23) 119.7793 calculate D2E/DX2 analytically ! ! A42 A(2,16,15) 118.4543 calculate D2E/DX2 analytically ! ! A43 A(2,16,22) 120.2857 calculate D2E/DX2 analytically ! ! A44 A(15,16,22) 119.7791 calculate D2E/DX2 analytically ! ! A45 A(9,17,19) 106.8827 calculate D2E/DX2 analytically ! ! A46 A(11,18,19) 106.8832 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 109.7868 calculate D2E/DX2 analytically ! ! A49 A(17,19,21) 109.8872 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 109.7875 calculate D2E/DX2 analytically ! ! A51 A(18,19,21) 109.888 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(5,21,7) 60.4392 calculate D2E/DX2 analytically ! ! A54 A(5,21,19) 104.4807 calculate D2E/DX2 analytically ! ! A55 A(7,21,19) 104.482 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.0229 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.5747 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 32.6173 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 54.932 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -47.6199 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 157.5722 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.3615 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 66.8096 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,16) -87.9983 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0056 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.7714 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.6909 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.7601 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0058 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.5434 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.7029 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.5312 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0065 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,21) -101.4588 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,21) 24.112 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,21) 142.8217 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -166.606 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 64.8989 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,17) -51.6602 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -49.9122 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -178.4072 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,17) 65.0336 calculate D2E/DX2 analytically ! ! D28 D(16,2,9,10) 71.973 calculate D2E/DX2 analytically ! ! D29 D(16,2,9,11) -56.522 calculate D2E/DX2 analytically ! ! D30 D(16,2,9,17) -173.0812 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,15) -34.4364 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,22) 159.4743 calculate D2E/DX2 analytically ! ! D33 D(9,2,16,15) 65.2474 calculate D2E/DX2 analytically ! ! D34 D(9,2,16,22) -100.8419 calculate D2E/DX2 analytically ! ! D35 D(14,2,16,15) 171.6742 calculate D2E/DX2 analytically ! ! D36 D(14,2,16,22) 5.5848 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 70.0208 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -54.9341 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -169.3638 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 172.5754 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 47.6205 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -66.8092 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -32.6277 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.5826 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 87.9877 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -64.8973 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 166.6079 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,18) 51.6622 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 178.4089 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 49.9141 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,18) -65.0317 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 56.5231 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -71.9717 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,18) 173.0826 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) 34.4438 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,23) -159.4702 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) -65.2486 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,23) 100.8375 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -171.6783 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,23) -5.5922 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,21) -24.1208 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,21) 101.4504 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,21) -142.8309 calculate D2E/DX2 analytically ! ! D64 D(1,5,21,7) -26.0671 calculate D2E/DX2 analytically ! ! D65 D(1,5,21,19) 72.5862 calculate D2E/DX2 analytically ! ! D66 D(4,7,21,5) 26.0709 calculate D2E/DX2 analytically ! ! D67 D(4,7,21,19) -72.5802 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) -0.0003 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 101.1794 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,18) -115.1532 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -101.167 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 0.0127 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,18) 143.6801 calculate D2E/DX2 analytically ! ! D74 D(17,9,11,3) 115.1497 calculate D2E/DX2 analytically ! ! D75 D(17,9,11,12) -143.6706 calculate D2E/DX2 analytically ! ! D76 D(17,9,11,18) -0.0033 calculate D2E/DX2 analytically ! ! D77 D(2,9,17,19) 109.462 calculate D2E/DX2 analytically ! ! D78 D(10,9,17,19) -154.4336 calculate D2E/DX2 analytically ! ! D79 D(11,9,17,19) -5.6407 calculate D2E/DX2 analytically ! ! D80 D(3,11,18,19) -109.4623 calculate D2E/DX2 analytically ! ! D81 D(9,11,18,19) 5.6459 calculate D2E/DX2 analytically ! ! D82 D(12,11,18,19) 154.4245 calculate D2E/DX2 analytically ! ! D83 D(3,15,16,2) -0.0032 calculate D2E/DX2 analytically ! ! D84 D(3,15,16,22) 166.1585 calculate D2E/DX2 analytically ! ! D85 D(23,15,16,2) -166.1617 calculate D2E/DX2 analytically ! ! D86 D(23,15,16,22) 0.0 calculate D2E/DX2 analytically ! ! D87 D(9,17,19,18) 9.0341 calculate D2E/DX2 analytically ! ! D88 D(9,17,19,20) 128.3537 calculate D2E/DX2 analytically ! ! D89 D(9,17,19,21) -110.4629 calculate D2E/DX2 analytically ! ! D90 D(11,18,19,17) -9.0361 calculate D2E/DX2 analytically ! ! D91 D(11,18,19,20) -128.3553 calculate D2E/DX2 analytically ! ! D92 D(11,18,19,21) 110.4604 calculate D2E/DX2 analytically ! ! D93 D(17,19,21,5) 27.6591 calculate D2E/DX2 analytically ! ! D94 D(17,19,21,7) 90.3009 calculate D2E/DX2 analytically ! ! D95 D(18,19,21,5) -90.3007 calculate D2E/DX2 analytically ! ! D96 D(18,19,21,7) -27.6588 calculate D2E/DX2 analytically ! ! D97 D(20,19,21,5) 148.6785 calculate D2E/DX2 analytically ! ! D98 D(20,19,21,7) -148.6796 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 -0.729594 0.779080 1.440606 2 6 0 -1.176138 1.364545 0.116453 3 6 0 -1.176021 -1.364506 0.116357 4 6 0 -0.729599 -0.779079 1.440579 5 1 0 0.253275 1.183495 1.706364 6 1 0 -1.419171 1.141883 2.215476 7 1 0 0.253239 -1.183506 1.706422 8 1 0 -1.419264 -1.141906 2.215357 9 6 0 0.739821 0.694600 -0.998118 10 1 0 0.459857 1.344567 -1.810319 11 6 0 0.739759 -0.694617 -0.998102 12 1 0 0.459902 -1.344521 -1.810397 13 1 0 -1.073706 -2.444674 0.022332 14 1 0 -1.073824 2.444712 0.022425 15 6 0 -2.118369 -0.703873 -0.657129 16 6 0 -2.118395 0.703883 -0.657096 17 8 0 1.823133 1.147970 -0.249067 18 8 0 1.823108 -1.148016 -0.249079 19 6 0 2.431825 -0.000037 0.334762 20 1 0 3.508459 -0.000042 0.119202 21 1 0 2.264925 -0.000033 1.420671 22 1 0 -2.683946 1.244401 -1.413659 23 1 0 -2.683899 -1.244381 -1.413714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515109 0.000000 3 C 2.558886 2.729051 0.000000 4 C 1.558158 2.558873 1.515118 0.000000 5 H 1.095541 2.145651 3.326157 2.210968 0.000000 6 H 1.098893 2.124745 3.278324 2.183132 1.748714 7 H 2.210964 3.326211 2.145658 1.095538 2.367001 8 H 2.183133 3.278232 2.124740 1.098891 2.909287 9 C 2.848454 2.315598 3.025297 3.205958 2.791051 10 H 3.507576 2.527712 3.705031 4.061160 3.526426 11 C 3.205944 3.025400 2.315379 2.848388 3.328380 12 H 4.061232 3.705188 2.527652 3.507633 4.336032 13 H 3.538715 3.811758 1.089069 2.214508 4.214315 14 H 2.214512 1.089068 3.811747 3.538711 2.487470 15 C 2.920332 2.400954 1.386628 2.516887 3.843560 16 C 2.516899 1.386615 2.400944 2.920303 3.382424 17 O 3.083422 3.029214 3.929503 3.617301 2.507873 18 O 3.617322 3.929638 3.029057 3.083403 3.424044 19 C 3.438675 3.863566 3.863422 3.438654 2.833394 20 H 4.507131 4.879298 4.879151 4.507113 3.809996 21 H 3.094278 3.924789 3.924682 3.094266 2.351403 22 H 3.490394 2.151549 3.379525 4.007570 4.285501 23 H 4.007599 3.379533 2.151568 3.490385 4.925085 6 7 8 9 10 6 H 0.000000 7 H 2.909214 0.000000 8 H 2.283788 1.748717 0.000000 9 C 3.897242 3.328450 4.284953 0.000000 10 H 4.447342 4.336048 5.091141 1.077268 0.000000 11 C 4.284950 2.791086 3.897148 1.389217 2.212762 12 H 5.091245 3.526564 4.447360 2.212729 2.689088 13 H 4.218130 2.487465 2.574097 3.766330 4.479819 14 H 2.574121 4.214369 4.218069 2.719137 2.630865 15 C 3.485334 3.382446 2.988611 3.200196 3.489013 16 C 2.988717 3.843579 3.485212 2.878503 2.896167 17 O 4.072658 3.424075 4.672265 1.392906 2.081989 18 O 4.672263 2.507933 4.072647 2.264907 3.241743 19 C 4.435227 2.833423 4.435244 2.263177 3.209049 20 H 5.475389 3.810028 5.475415 3.065336 3.850324 21 H 3.938051 2.351413 3.938102 2.942617 3.937704 22 H 3.844579 4.925108 4.523675 3.492440 3.170312 23 H 4.523805 4.285526 3.844471 3.956542 4.091840 11 12 13 14 15 11 C 0.000000 12 H 1.077274 0.000000 13 H 2.718941 2.630814 0.000000 14 H 3.766424 4.479938 4.889386 0.000000 15 C 2.878410 2.896194 2.140882 3.386216 0.000000 16 C 3.200177 3.489080 3.386209 2.140879 1.407756 17 O 2.264924 3.241707 4.623032 3.185531 4.373932 18 O 1.392929 2.081985 3.185359 4.623162 3.987356 19 C 2.263196 3.209023 4.285161 4.285316 4.709937 20 H 3.065371 3.850283 5.194404 5.194565 5.723571 21 H 2.942625 3.937710 4.367845 4.367964 4.901623 22 H 3.956544 4.091907 4.273666 2.468922 2.165176 23 H 3.492336 3.170311 2.468938 4.273668 1.088298 16 17 18 19 20 16 C 0.000000 17 O 3.987398 0.000000 18 O 4.373952 2.295986 0.000000 19 C 4.709967 1.424530 1.424522 0.000000 20 H 5.723603 2.072167 2.072168 1.098001 0.000000 21 H 4.901643 2.073913 2.073917 1.098660 1.800055 22 H 1.088299 4.656108 5.233875 5.547677 6.499553 23 H 2.165178 5.233840 4.656047 5.547630 6.499500 21 22 23 21 H 0.000000 22 H 5.837240 0.000000 23 H 5.837208 2.488782 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 0.792605 -0.779198 1.416651 2 6 0 1.194080 -1.364530 0.078085 3 6 0 1.193898 1.364521 0.078246 4 6 0 0.792575 0.778961 1.416768 5 1 0 -0.180694 -1.183663 1.715492 6 1 0 1.508027 -1.142054 2.167698 7 1 0 -0.180709 1.183338 1.715767 8 1 0 1.508065 1.141734 2.167787 9 6 0 -0.758527 -0.694532 -0.970924 10 1 0 -0.506205 -1.344418 -1.792197 11 6 0 -0.758496 0.694685 -0.970782 12 1 0 -0.506313 1.344671 -1.792025 13 1 0 1.088434 2.444695 -0.012162 14 1 0 1.088666 -2.444691 -0.012525 15 6 0 2.109537 0.703983 -0.726759 16 6 0 2.109595 -0.703773 -0.726858 17 8 0 -1.815851 -1.147999 -0.185671 18 8 0 -1.815878 1.147987 -0.185471 19 6 0 -2.404455 -0.000061 0.418536 20 1 0 -3.487769 -0.000064 0.239546 21 1 0 -2.200889 -0.000160 1.498172 22 1 0 2.649223 -1.244208 -1.502182 23 1 0 2.649118 1.244575 -1.502006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100533 1.0126952 0.9486294 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 650.5228867616 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\dk1814\Desktop\TS\ex2exoTSb3lyp.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=164757679. 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) = -500.488668969 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 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-13 9.78D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.23D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.03D-15 Solved reduced A of dimension 407 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060546 0.374486 -0.033026 0.333676 0.352749 0.375828 2 C 0.374486 4.999276 -0.022705 -0.033027 -0.033808 -0.039440 3 C -0.033026 -0.022705 4.999307 0.374479 0.001388 0.002385 4 C 0.333676 -0.033027 0.374479 5.060551 -0.027673 -0.034064 5 H 0.352749 -0.033808 0.001388 -0.027673 0.605946 -0.042574 6 H 0.375828 -0.039440 0.002385 -0.034064 -0.042574 0.602108 7 H -0.027674 0.001389 -0.033808 0.352752 -0.012410 0.004405 8 H -0.034062 0.002383 -0.039439 0.375826 0.004406 -0.012450 9 C -0.004119 0.109687 -0.006325 -0.014422 -0.010503 0.002064 10 H 0.000461 -0.018635 0.001041 0.000286 0.000522 -0.000059 11 C -0.014417 -0.006324 0.109713 -0.004128 0.000554 0.000341 12 H 0.000286 0.001042 -0.018646 0.000462 -0.000050 0.000003 13 H 0.005215 0.000137 0.361915 -0.051197 -0.000156 -0.000112 14 H -0.051198 0.361915 0.000137 0.005215 -0.000666 -0.000656 15 C -0.031229 -0.043952 0.553353 -0.023523 0.001073 0.001688 16 C -0.023525 0.553389 -0.043947 -0.031230 0.003493 -0.005866 17 O -0.004493 -0.010799 -0.000388 0.000321 0.013073 0.000029 18 O 0.000320 -0.000388 -0.010801 -0.004491 0.000123 -0.000028 19 C -0.000445 0.000261 0.000261 -0.000444 -0.000290 -0.000014 20 H 0.000065 -0.000074 -0.000074 0.000065 0.000258 -0.000002 21 H 0.000522 0.000713 0.000713 0.000522 -0.001799 0.000088 22 H 0.005698 -0.052127 0.006076 -0.000156 -0.000199 -0.000050 23 H -0.000156 0.006076 -0.052127 0.005698 0.000017 -0.000001 7 8 9 10 11 12 1 C -0.027674 -0.034062 -0.004119 0.000461 -0.014417 0.000286 2 C 0.001389 0.002383 0.109687 -0.018635 -0.006324 0.001042 3 C -0.033808 -0.039439 -0.006325 0.001041 0.109713 -0.018646 4 C 0.352752 0.375826 -0.014422 0.000286 -0.004128 0.000462 5 H -0.012410 0.004406 -0.010503 0.000522 0.000554 -0.000050 6 H 0.004405 -0.012450 0.002064 -0.000059 0.000341 0.000003 7 H 0.605941 -0.042572 0.000554 -0.000050 -0.010499 0.000522 8 H -0.042572 0.602105 0.000341 0.000003 0.002065 -0.000059 9 C 0.000554 0.000341 4.923698 0.381023 0.490186 -0.042181 10 H -0.000050 0.000003 0.381023 0.540715 -0.042182 -0.000192 11 C -0.010499 0.002065 0.490186 -0.042182 4.923726 0.381023 12 H 0.000522 -0.000059 -0.042181 -0.000192 0.381023 0.540731 13 H -0.000666 -0.000656 0.001100 -0.000034 -0.008909 -0.000380 14 H -0.000156 -0.000112 -0.008905 -0.000380 0.001099 -0.000034 15 C 0.003494 -0.005868 -0.022841 0.002108 -0.016912 -0.004215 16 C 0.001073 0.001689 -0.016891 -0.004215 -0.022836 0.002107 17 O 0.000123 -0.000028 0.230636 -0.036733 -0.039162 0.002500 18 O 0.013070 0.000029 -0.039161 0.002500 0.230623 -0.036734 19 C -0.000290 -0.000014 -0.058169 0.005649 -0.058171 0.005648 20 H 0.000258 -0.000002 0.003980 0.000082 0.003981 0.000082 21 H -0.001798 0.000088 0.004885 -0.000393 0.004884 -0.000394 22 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 23 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 13 14 15 16 17 18 1 C 0.005215 -0.051198 -0.031229 -0.023525 -0.004493 0.000320 2 C 0.000137 0.361915 -0.043952 0.553389 -0.010799 -0.000388 3 C 0.361915 0.000137 0.553353 -0.043947 -0.000388 -0.010801 4 C -0.051197 0.005215 -0.023523 -0.031230 0.000321 -0.004491 5 H -0.000156 -0.000666 0.001073 0.003493 0.013073 0.000123 6 H -0.000112 -0.000656 0.001688 -0.005866 0.000029 -0.000028 7 H -0.000666 -0.000156 0.003494 0.001073 0.000123 0.013070 8 H -0.000656 -0.000112 -0.005868 0.001689 -0.000028 0.000029 9 C 0.001100 -0.008905 -0.022841 -0.016891 0.230636 -0.039161 10 H -0.000034 -0.000380 0.002108 -0.004215 -0.036733 0.002500 11 C -0.008909 0.001099 -0.016912 -0.022836 -0.039162 0.230623 12 H -0.000380 -0.000034 -0.004215 0.002107 0.002500 -0.036734 13 H 0.613630 -0.000004 -0.042416 0.007379 -0.000011 0.000524 14 H -0.000004 0.613630 0.007379 -0.042415 0.000524 -0.000011 15 C -0.042416 0.007379 4.906307 0.509960 0.000474 0.000580 16 C 0.007379 -0.042415 0.509960 4.906239 0.000580 0.000474 17 O -0.000011 0.000524 0.000474 0.000580 8.190585 -0.042474 18 O 0.000524 -0.000011 0.000580 0.000474 -0.042474 8.190607 19 C -0.000038 -0.000038 -0.000126 -0.000126 0.255629 0.255639 20 H 0.000000 0.000000 0.000006 0.000006 -0.035478 -0.035479 21 H 0.000009 0.000009 -0.000061 -0.000061 -0.050904 -0.050904 22 H -0.000145 -0.007994 -0.051750 0.367131 -0.000014 0.000001 23 H -0.007993 -0.000145 0.367132 -0.051748 0.000001 -0.000014 19 20 21 22 23 1 C -0.000445 0.000065 0.000522 0.005698 -0.000156 2 C 0.000261 -0.000074 0.000713 -0.052127 0.006076 3 C 0.000261 -0.000074 0.000713 0.006076 -0.052127 4 C -0.000444 0.000065 0.000522 -0.000156 0.005698 5 H -0.000290 0.000258 -0.001799 -0.000199 0.000017 6 H -0.000014 -0.000002 0.000088 -0.000050 -0.000001 7 H -0.000290 0.000258 -0.001798 0.000017 -0.000199 8 H -0.000014 -0.000002 0.000088 -0.000001 -0.000050 9 C -0.058169 0.003980 0.004885 0.000631 -0.000074 10 H 0.005649 0.000082 -0.000393 0.000298 0.000020 11 C -0.058171 0.003981 0.004884 -0.000074 0.000631 12 H 0.005648 0.000082 -0.000394 0.000020 0.000298 13 H -0.000038 0.000000 0.000009 -0.000145 -0.007993 14 H -0.000038 0.000000 0.000009 -0.007994 -0.000145 15 C -0.000126 0.000006 -0.000061 -0.051750 0.367132 16 C -0.000126 0.000006 -0.000061 0.367131 -0.051748 17 O 0.255629 -0.035478 -0.050904 -0.000014 0.000001 18 O 0.255639 -0.035479 -0.050904 0.000001 -0.000014 19 C 4.669088 0.366200 0.360629 0.000000 0.000000 20 H 0.366200 0.618340 -0.072749 0.000000 0.000000 21 H 0.360629 -0.072749 0.665398 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.624218 -0.007408 23 H 0.000000 0.000000 0.000000 -0.007408 0.624215 Mulliken charges: 1 1 C -0.285509 2 C -0.149475 3 C -0.149480 4 C -0.285499 5 H 0.146525 6 H 0.146376 7 H 0.146523 8 H 0.146377 9 C 0.074806 10 H 0.168165 11 C 0.074787 12 H 0.168160 13 H 0.122808 14 H 0.122805 15 C -0.110662 16 C -0.110660 17 O -0.473991 18 O -0.474005 19 C 0.199161 20 H 0.150533 21 H 0.140603 22 H 0.115827 23 H 0.115826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007392 2 C -0.026670 3 C -0.026672 4 C 0.007401 9 C 0.242971 11 C 0.242947 15 C 0.005164 16 C 0.005167 17 O -0.473991 18 O -0.474005 19 C 0.490297 APT charges: 1 1 C 0.068951 2 C 0.123486 3 C 0.123554 4 C 0.068951 5 H -0.021301 6 H -0.041902 7 H -0.021302 8 H -0.041900 9 C 0.345813 10 H 0.008130 11 C 0.345744 12 H 0.008118 13 H -0.027095 14 H -0.027098 15 C -0.099245 16 C -0.099137 17 O -0.678512 18 O -0.678449 19 C 0.788441 20 H -0.078392 21 H -0.070682 22 H 0.001909 23 H 0.001914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005748 2 C 0.096389 3 C 0.096459 4 C 0.005749 9 C 0.353943 11 C 0.353863 15 C -0.097331 16 C -0.097228 17 O -0.678512 18 O -0.678449 19 C 0.639368 Electronic spatial extent (au): = 1462.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0003 XZ= -2.5914 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0003 XZ= -2.5914 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3441 YYY= 0.0009 ZZZ= -4.5868 XYY= 4.5873 XXY= -0.0014 XXZ= 2.3255 XZZ= -4.2953 YZZ= -0.0005 YYZ= -4.6289 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3988 YYYY= -454.0306 ZZZZ= -400.8077 XXXY= 0.0032 XXXZ= -25.2345 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= 1.4107 ZZZY= 0.0020 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= -0.0020 YYXZ= -2.4751 ZZXY= -0.0005 N-N= 6.505228867616D+02 E-N=-2.466014340150D+03 KE= 4.958562951877D+02 Exact polarizability: 121.195 0.001 96.577 -6.400 0.000 86.091 Approx polarizability: 204.024 0.006 180.116 -8.212 0.001 127.239 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 --- -528.9546 -6.1600 0.0006 0.0007 0.0011 2.3538 Low frequencies --- 12.7536 98.5148 123.2525 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5913919 5.1139808 9.0104987 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 -- -528.9545 98.5092 123.2482 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.07 0.15 0.02 -0.03 0.00 -0.04 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 0.00 0.00 -0.02 0.07 0.15 -0.02 -0.03 0.00 -0.04 5 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 -0.04 0.01 -0.08 6 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 -0.06 -0.01 -0.02 7 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 -0.04 -0.01 -0.08 8 1 -0.11 -0.02 0.10 0.07 0.10 0.02 -0.05 0.01 -0.02 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 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 0.02 12 1 0.23 0.15 0.19 -0.07 0.18 0.15 -0.04 0.00 0.01 13 1 0.16 0.06 0.05 0.31 0.06 -0.07 0.02 0.00 -0.03 14 1 0.16 -0.06 0.05 -0.31 0.06 0.07 0.02 0.00 -0.03 15 6 0.01 0.06 0.03 0.08 -0.09 -0.02 0.02 0.00 -0.02 16 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 0.02 0.00 -0.02 17 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 0.09 -0.01 0.13 18 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 0.09 0.01 0.13 19 6 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.18 0.00 -0.15 20 1 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.11 0.00 -0.63 21 1 -0.04 0.00 0.01 0.00 -0.30 0.00 -0.67 0.00 -0.06 22 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 0.03 0.00 -0.01 23 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 0.03 0.00 -0.01 4 5 6 A A A Frequencies -- 135.1224 172.9584 199.8777 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 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 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 5 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 6 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 7 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 8 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 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 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 12 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 13 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 14 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 15 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 16 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 17 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 18 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 19 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 20 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 21 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 22 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 23 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 7 8 9 A A A Frequencies -- 244.3121 278.3905 369.6467 Red. masses -- 6.9595 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 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 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 5 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 6 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 7 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 8 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 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 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 12 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 13 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 14 1 0.00 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 15 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 16 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 17 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 18 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 19 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 20 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 21 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 22 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 23 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 10 11 12 A A A Frequencies -- 507.8305 539.4905 592.9269 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 2 6 0.11 -0.05 0.02 -0.02 0.03 0.14 0.10 -0.04 -0.01 3 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 -0.11 -0.03 0.01 4 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 5 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 6 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 7 1 0.02 0.10 0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 8 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 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 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 12 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 13 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 14 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 15 6 0.14 -0.04 0.20 0.21 0.14 0.00 0.04 -0.06 0.16 16 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.07 -0.16 17 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 18 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 0.05 0.03 0.06 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 23 1 0.31 0.03 0.37 0.45 0.05 0.11 0.18 0.04 0.33 13 14 15 A A A Frequencies -- 595.6484 707.4187 745.6972 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6178 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 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 -0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 5 1 -0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 0.04 -0.07 6 1 -0.14 -0.11 0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 7 1 -0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 -0.04 -0.07 8 1 -0.14 0.11 0.20 0.01 -0.01 -0.02 -0.05 0.04 0.05 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 6 -0.05 0.02 -0.07 -0.01 -0.02 0.03 0.09 -0.02 -0.09 12 1 -0.20 0.00 -0.14 0.26 0.06 0.19 -0.14 0.22 0.04 13 1 0.04 -0.30 0.09 -0.39 -0.11 -0.24 -0.20 -0.02 -0.13 14 1 0.04 0.30 0.09 -0.39 0.11 -0.24 -0.20 0.02 -0.13 15 6 0.14 -0.03 -0.17 0.04 0.02 0.04 0.03 0.01 0.04 16 6 0.14 0.03 -0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 17 8 -0.01 0.00 0.01 0.01 -0.04 0.00 0.00 0.36 0.00 18 8 -0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.36 0.00 19 6 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.13 0.00 0.13 20 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 21 1 -0.02 0.00 0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 22 1 0.03 -0.21 -0.08 -0.31 0.03 -0.24 -0.27 0.07 -0.22 23 1 0.03 0.21 -0.08 -0.31 -0.03 -0.24 -0.27 -0.07 -0.22 16 17 18 A A A Frequencies -- 782.9356 811.9936 834.9586 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 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 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 5 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.05 6 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 7 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 8 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 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 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 12 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 13 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 14 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 15 6 -0.03 0.00 -0.03 0.10 0.04 0.02 0.06 0.01 0.00 16 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 17 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 18 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 19 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 20 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 21 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 22 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 23 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 19 20 21 A A A Frequencies -- 840.1824 855.6426 875.7955 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3067 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.10 -0.04 0.06 -0.08 -0.02 0.01 0.01 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 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 5 1 -0.08 0.41 -0.35 0.13 -0.17 0.17 -0.01 0.04 0.05 6 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 7 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 8 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 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 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 12 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 13 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 14 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 15 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 16 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 19 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 23 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 22 23 24 A A A Frequencies -- 924.8136 948.4794 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5511 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 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 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 5 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 6 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 7 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 8 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 9 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 10 1 0.01 -0.11 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 11 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 12 1 -0.01 -0.11 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 13 1 0.05 -0.11 0.25 -0.06 0.02 -0.08 0.50 0.07 0.15 14 1 -0.05 -0.11 -0.25 0.05 0.02 0.08 0.50 -0.07 0.15 15 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 16 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.03 0.04 17 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 18 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 19 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 20 1 0.00 -0.13 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 21 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 22 1 0.22 0.24 -0.07 -0.22 -0.04 -0.11 -0.24 0.10 -0.19 23 1 -0.22 0.24 0.07 0.22 -0.04 0.11 -0.25 -0.10 -0.20 25 26 27 A A A Frequencies -- 962.4823 1006.9279 1012.1109 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8718 19.5950 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 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 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 5 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 6 1 -0.06 -0.07 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 7 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 8 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 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 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 12 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 13 1 0.13 0.11 -0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 14 1 -0.13 0.11 0.01 -0.23 0.01 -0.03 0.49 0.00 0.33 15 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 16 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 17 8 0.00 0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 18 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 19 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 20 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 21 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 22 1 0.52 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 23 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 0.15 0.02 0.27 28 29 30 A A A Frequencies -- 1022.2487 1053.6153 1071.0831 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1596 5.9490 97.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 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 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 5 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 6 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 7 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 8 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 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 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 12 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 13 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 14 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 15 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 16 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 17 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 18 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 19 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 20 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 21 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 22 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 23 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 31 32 33 A A A Frequencies -- 1095.2423 1111.4626 1158.0981 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 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 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 5 1 0.01 -0.05 0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 6 1 0.05 0.01 -0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 7 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 8 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 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 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 12 1 0.58 0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 13 1 0.04 0.03 0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 14 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 15 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 16 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 17 8 0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 18 8 -0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 19 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 20 1 0.00 -0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 21 1 0.00 -0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 22 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 23 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1184.5133 1184.7507 1206.1417 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1472 0.0246 208.1145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 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 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 5 1 0.06 -0.28 -0.19 0.01 -0.07 -0.04 0.02 -0.01 -0.02 6 1 -0.02 0.03 0.05 0.01 -0.10 -0.04 -0.07 0.27 0.20 7 1 0.06 0.29 -0.19 -0.01 -0.05 0.03 0.02 0.01 -0.02 8 1 -0.02 -0.02 0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 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 -0.01 0.01 -0.31 -0.31 0.18 11 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 12 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 0.31 0.18 13 1 -0.19 0.02 0.38 0.29 -0.05 -0.45 0.10 0.00 -0.18 14 1 -0.18 -0.02 0.36 -0.30 -0.05 0.47 0.10 0.00 -0.18 15 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.01 0.00 16 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 17 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 18 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 19 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 20 1 -0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 0.09 21 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.03 22 1 0.17 0.37 -0.15 0.17 0.37 -0.15 -0.10 -0.23 0.09 23 1 0.18 -0.38 -0.16 -0.16 0.35 0.14 -0.10 0.23 0.09 37 38 39 A A A Frequencies -- 1207.9851 1236.3025 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1264 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 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 0.04 0.00 0.00 0.05 -0.01 0.02 5 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 6 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 7 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 8 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 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 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 12 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 13 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 14 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 17 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 18 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 19 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 22 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 23 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1307.2531 1318.6897 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 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 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 5 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 6 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.19 7 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 8 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 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 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 12 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 14 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 15 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 16 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 17 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 21 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 23 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 43 44 45 A A A Frequencies -- 1403.4339 1453.8150 1464.4747 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0213 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 -0.01 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 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 -0.01 0.00 5 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 -0.02 0.05 0.00 6 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 0.02 0.02 -0.01 7 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 0.02 0.05 0.00 8 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 -0.02 0.02 0.01 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 6 0.00 0.00 0.00 0.07 -0.21 -0.01 -0.04 0.03 0.03 12 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 0.10 -0.14 -0.05 13 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 -0.01 0.00 0.00 14 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 0.01 0.00 0.00 15 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 16 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.03 18 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 -0.03 19 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 0.12 0.00 20 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.64 0.00 21 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.70 0.00 22 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 0.01 -0.01 23 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 0.01 0.01 46 47 48 A A A Frequencies -- 1482.7938 1521.1311 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0689 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 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 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 5 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 6 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 7 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 8 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 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 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 12 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 13 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 14 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 15 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 16 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 21 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 22 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 23 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 49 50 51 A A A Frequencies -- 1559.5599 1583.0276 1601.6589 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0916 7.1358 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 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 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 5 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 6 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 7 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 8 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 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 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 13 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 14 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 15 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 16 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 21 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 22 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 23 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 52 53 54 A A A Frequencies -- 3017.3649 3020.9960 3036.2979 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8169 72.4648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 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 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 1 -0.12 -0.04 0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 6 1 0.46 -0.22 0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 7 1 0.12 -0.04 -0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 8 1 -0.46 -0.22 -0.47 0.02 0.01 0.01 0.45 0.21 0.45 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 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 55 56 57 A A A Frequencies -- 3061.2323 3069.1600 3087.4341 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3357 7.6702 35.9457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 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 0.06 -0.02 -0.01 -0.06 0.02 0.00 5 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 6 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 7 1 0.06 -0.02 -0.02 -0.62 0.24 0.18 0.60 -0.24 -0.18 8 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 21 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 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 58 59 60 A A A Frequencies -- 3153.4977 3159.2625 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9099 5.8045 49.5665 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 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 7 1 -0.02 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 0.05 -0.49 0.04 14 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 -0.05 -0.49 -0.04 15 6 0.02 0.02 -0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 16 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.02 0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 0.25 -0.25 -0.36 23 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 -0.25 -0.25 0.36 61 62 63 A A A Frequencies -- 3185.8105 3290.8779 3307.6184 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7643 0.0867 1.5907 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 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 12 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.17 -0.43 0.53 13 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 944.864321782.116951902.47237 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 -0.00002 Z 0.01598 0.00002 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): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69732 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.33 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.43 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 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 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431383D-73 -73.365137 -168.929470 Total V=0 0.691049D+16 15.839509 36.471817 Vib (Bot) 0.913325D-87 -87.039374 -200.415566 Vib (Bot) 1 0.208393D+01 0.318884 0.734257 Vib (Bot) 2 0.165683D+01 0.219279 0.504909 Vib (Bot) 3 0.150677D+01 0.178048 0.409970 Vib (Bot) 4 0.116404D+01 0.065967 0.151894 Vib (Bot) 5 0.997634D+00 -0.001029 -0.002369 Vib (Bot) 6 0.800994D+00 -0.096370 -0.221901 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146309D+03 2.165271 4.985721 Vib (V=0) 1 0.264308D+01 0.422110 0.971943 Vib (V=0) 2 0.223064D+01 0.348429 0.802287 Vib (V=0) 3 0.208757D+01 0.319640 0.735999 Vib (V=0) 4 0.176688D+01 0.247207 0.569215 Vib (V=0) 5 0.161592D+01 0.208419 0.479903 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006958 0.000005741 0.000012931 2 6 0.000015780 -0.000008201 -0.000003130 3 6 0.000009150 0.000009892 -0.000001253 4 6 -0.000006818 -0.000006049 0.000010992 5 1 0.000008703 0.000005113 -0.000009436 6 1 0.000003541 -0.000001417 0.000001061 7 1 0.000009740 -0.000005336 -0.000008832 8 1 0.000003391 0.000001230 0.000001293 9 6 -0.000007731 0.000031055 0.000016508 10 1 0.000003947 0.000001856 -0.000002694 11 6 0.000001960 -0.000029964 0.000013157 12 1 0.000001494 -0.000002037 -0.000000732 13 1 -0.000001631 -0.000000286 -0.000004445 14 1 -0.000003530 0.000000436 -0.000003280 15 6 0.000000771 0.000011334 -0.000003171 16 6 -0.000004405 -0.000011935 -0.000004299 17 8 0.000015192 -0.000052222 0.000016727 18 8 0.000013426 0.000051635 0.000017595 19 6 -0.000044953 -0.000000126 -0.000039606 20 1 -0.000001106 -0.000000401 -0.000003356 21 1 -0.000010186 -0.000000039 -0.000004119 22 1 0.000000000 -0.000001010 -0.000000811 23 1 0.000000223 0.000000733 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052222 RMS 0.000014383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044073 RMS 0.000006090 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56544 -0.56533 0.16958 -0.16958 -0.14496 D78 D69 D71 R17 D55 1 0.14495 0.11838 -0.11838 0.11437 0.11052 Angle between quadratic step and forces= 82.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026455 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.00000 0.00000 0.00002 0.00002 2.86316 R2 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R3 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R4 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R5 4.37585 -0.00001 0.00000 0.00005 0.00005 4.37590 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62032 0.00001 0.00000 -0.00003 -0.00003 2.62029 R8 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R9 4.37543 -0.00001 0.00000 0.00046 0.00046 4.37589 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62035 0.00000 0.00000 -0.00005 -0.00005 2.62029 R12 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R13 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R14 4.44351 0.00000 0.00000 -0.00235 -0.00235 4.44115 R15 4.44353 -0.00001 0.00000 -0.00237 -0.00237 4.44116 R16 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R17 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R18 2.63221 -0.00002 0.00000 -0.00001 -0.00001 2.63220 R19 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R20 2.63225 -0.00002 0.00000 -0.00005 -0.00005 2.63220 R21 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R25 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 A1 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A3 1.87941 0.00000 0.00000 0.00005 0.00005 1.87947 A4 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A5 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A6 1.84425 0.00000 0.00000 0.00003 0.00003 1.84427 A7 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63578 A8 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A9 2.09870 0.00000 0.00000 0.00007 0.00007 2.09878 A10 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A11 1.72733 0.00000 0.00000 0.00001 0.00001 1.72734 A12 2.08087 0.00000 0.00000 -0.00005 -0.00005 2.08081 A13 1.63594 0.00000 0.00000 -0.00016 -0.00016 1.63579 A14 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A15 2.09866 0.00000 0.00000 0.00012 0.00012 2.09878 A16 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A17 1.72741 0.00000 0.00000 -0.00007 -0.00007 1.72734 A18 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A19 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A21 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A23 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A24 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A25 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A26 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A27 1.54410 0.00000 0.00000 0.00003 0.00003 1.54413 A28 1.86427 0.00000 0.00000 0.00003 0.00003 1.86429 A29 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A30 2.21848 0.00000 0.00000 0.00005 0.00005 2.21853 A31 1.99455 0.00000 0.00000 -0.00003 -0.00003 1.99452 A32 1.90235 -0.00001 0.00000 -0.00007 -0.00007 1.90228 A33 1.86436 0.00000 0.00000 -0.00006 -0.00006 1.86430 A34 1.54424 0.00000 0.00000 -0.00010 -0.00010 1.54414 A35 1.86557 0.00001 0.00000 0.00001 0.00001 1.86557 A36 2.21841 0.00000 0.00000 0.00012 0.00012 2.21853 A37 1.90231 -0.00001 0.00000 -0.00003 -0.00003 1.90228 A38 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A39 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A40 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A43 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A44 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A45 1.86546 0.00001 0.00000 -0.00001 -0.00001 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82353 0.00000 0.00000 0.00045 0.00045 1.82398 A55 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 D1 -1.22213 0.00000 0.00000 -0.00006 -0.00006 -1.22219 D2 -3.01200 0.00000 0.00000 -0.00001 -0.00001 -3.01200 D3 0.56928 0.00000 0.00000 -0.00007 -0.00007 0.56921 D4 0.95874 0.00000 0.00000 -0.00011 -0.00011 0.95864 D5 -0.83112 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D6 2.75015 0.00000 0.00000 -0.00012 -0.00012 2.75003 D7 2.95591 0.00000 0.00000 -0.00010 -0.00010 2.95581 D8 1.16605 0.00000 0.00000 -0.00005 -0.00005 1.16600 D9 -1.53586 0.00000 0.00000 -0.00012 -0.00012 -1.53598 D10 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D11 2.16022 -0.00001 0.00000 -0.00022 -0.00022 2.15999 D12 -2.08900 0.00000 0.00000 -0.00018 -0.00018 -2.08918 D13 -2.16002 0.00001 0.00000 0.00003 0.00003 -2.15999 D14 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D15 2.03407 0.00000 0.00000 -0.00005 -0.00005 2.03401 D16 2.08921 0.00000 0.00000 -0.00003 -0.00003 2.08919 D17 -2.03385 0.00000 0.00000 -0.00016 -0.00016 -2.03401 D18 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D19 -1.77079 0.00000 0.00000 -0.00045 -0.00045 -1.77124 D20 0.42083 0.00000 0.00000 -0.00052 -0.00052 0.42031 D21 2.49271 0.00000 0.00000 -0.00048 -0.00048 2.49223 D22 -2.90782 0.00000 0.00000 0.00011 0.00011 -2.90771 D23 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D24 -0.90164 0.00001 0.00000 0.00010 0.00010 -0.90154 D25 -0.87113 0.00000 0.00000 0.00011 0.00011 -0.87103 D26 -3.11379 0.00000 0.00000 0.00004 0.00004 -3.11376 D27 1.13505 0.00001 0.00000 0.00009 0.00009 1.13514 D28 1.25617 0.00000 0.00000 0.00005 0.00005 1.25621 D29 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D30 -3.02084 0.00001 0.00000 0.00004 0.00004 -3.02080 D31 -0.60103 0.00000 0.00000 0.00010 0.00010 -0.60092 D32 2.78335 0.00000 0.00000 0.00015 0.00015 2.78350 D33 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D34 -1.76002 0.00000 0.00000 0.00009 0.00009 -1.75993 D35 2.99628 0.00000 0.00000 0.00002 0.00002 2.99630 D36 0.09747 0.00000 0.00000 0.00006 0.00006 0.09754 D37 1.22209 0.00000 0.00000 0.00009 0.00009 1.22219 D38 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D39 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D40 3.01201 0.00000 0.00000 -0.00001 -0.00001 3.01200 D41 0.83113 0.00000 0.00000 0.00004 0.00004 0.83118 D42 -1.16604 0.00000 0.00000 0.00004 0.00004 -1.16600 D43 -0.56946 0.00000 0.00000 0.00025 0.00025 -0.56921 D44 -2.75033 0.00000 0.00000 0.00030 0.00030 -2.75004 D45 1.53568 0.00000 0.00000 0.00030 0.00030 1.53597 D46 -1.13267 0.00000 0.00000 -0.00007 -0.00007 -1.13274 D47 2.90786 0.00000 0.00000 -0.00015 -0.00015 2.90771 D48 0.90168 -0.00001 0.00000 -0.00013 -0.00013 0.90154 D49 3.11382 0.00000 0.00000 -0.00006 -0.00006 3.11376 D50 0.87117 0.00000 0.00000 -0.00014 -0.00014 0.87103 D51 -1.13502 -0.00001 0.00000 -0.00013 -0.00013 -1.13514 D52 0.98651 0.00000 0.00000 0.00000 0.00000 0.98652 D53 -1.25614 0.00000 0.00000 -0.00007 -0.00007 -1.25621 D54 3.02086 -0.00001 0.00000 -0.00006 -0.00006 3.02080 D55 0.60116 0.00000 0.00000 -0.00023 -0.00023 0.60093 D56 -2.78328 0.00000 0.00000 -0.00022 -0.00022 -2.78350 D57 -1.13880 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D58 1.75995 0.00000 0.00000 -0.00002 -0.00002 1.75993 D59 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D60 -0.09760 0.00000 0.00000 0.00007 0.00007 -0.09754 D61 -0.42099 0.00000 0.00000 0.00067 0.00067 -0.42032 D62 1.77064 0.00000 0.00000 0.00060 0.00060 1.77124 D63 -2.49287 0.00000 0.00000 0.00063 0.00063 -2.49224 D64 -0.45496 0.00000 0.00000 0.00053 0.00053 -0.45443 D65 1.26687 0.00000 0.00000 0.00090 0.00090 1.26777 D66 0.45502 0.00000 0.00000 -0.00059 -0.00059 0.45443 D67 -1.26676 0.00000 0.00000 -0.00101 -0.00101 -1.26777 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.76591 0.00000 0.00000 -0.00013 -0.00013 1.76578 D70 -2.00980 -0.00001 0.00000 0.00005 0.00005 -2.00976 D71 -1.76570 0.00000 0.00000 -0.00009 -0.00009 -1.76578 D72 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D73 2.50769 0.00000 0.00000 -0.00004 -0.00004 2.50765 D74 2.00974 0.00001 0.00000 0.00002 0.00002 2.00976 D75 -2.50753 0.00000 0.00000 -0.00012 -0.00012 -2.50764 D76 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D77 1.91047 0.00000 0.00000 -0.00047 -0.00047 1.91001 D78 -2.69537 0.00001 0.00000 -0.00042 -0.00042 -2.69580 D79 -0.09845 0.00000 0.00000 -0.00048 -0.00048 -0.09893 D80 -1.91048 0.00000 0.00000 0.00047 0.00047 -1.91001 D81 0.09854 0.00000 0.00000 0.00039 0.00039 0.09893 D82 2.69522 0.00000 0.00000 0.00058 0.00058 2.69580 D83 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D84 2.90001 0.00000 0.00000 0.00001 0.00001 2.90002 D85 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.15767 0.00000 0.00000 0.00072 0.00072 0.15839 D88 2.24019 0.00000 0.00000 0.00072 0.00072 2.24092 D89 -1.92794 0.00000 0.00000 0.00074 0.00074 -1.92720 D90 -0.15771 0.00000 0.00000 -0.00068 -0.00068 -0.15839 D91 -2.24022 0.00000 0.00000 -0.00070 -0.00070 -2.24092 D92 1.92790 0.00000 0.00000 -0.00070 -0.00070 1.92720 D93 0.48274 0.00000 0.00000 -0.00042 -0.00043 0.48232 D94 1.57605 0.00001 0.00000 0.00041 0.00041 1.57646 D95 -1.57604 -0.00001 0.00000 -0.00042 -0.00042 -1.57646 D96 -0.48274 0.00000 0.00000 0.00042 0.00042 -0.48232 D97 2.59493 0.00000 0.00000 -0.00041 -0.00041 2.59452 D98 -2.59495 0.00000 0.00000 0.00043 0.00043 -2.59452 Item Value Threshold Converged? 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01,0.00000081,-0.00000022,-0.00000073,0.00000110|||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 12 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 01 16:12:28 2017.