Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. 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 22-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=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=101,11=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=101,11=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 0.70314 -0.77057 1.43438 C 1.0942 -1.35482 0.10094 C 1.09415 1.35482 0.1011 C 0.70317 0.77039 1.43449 H -0.28827 -1.16044 1.74112 H 1.42178 -1.14241 2.19444 H -0.2882 1.16024 1.74138 H 1.42189 1.14209 2.19453 C -0.62823 -0.70039 -0.99625 H -0.36797 -1.41651 -1.75234 C -0.62825 0.70047 -0.9962 H -0.36802 1.41664 -1.75226 H 0.93471 2.42867 0.00829 H 0.93489 -2.42868 0.00803 C 2.02343 0.70324 -0.70252 H 2.61807 1.2484 -1.42859 C 2.02347 -0.70309 -0.70259 H 2.61815 -1.24814 -1.42871 O -1.69734 -1.16502 -0.19879 O -1.69735 1.16503 -0.1987 C -2.36137 -0.00002 0.35908 H -3.40331 -0.00001 0.01212 H -2.21845 -0.00005 1.4473 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 H23 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H23 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(2,17) 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(5,23) 2.2712 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.2713 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(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0853 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4063 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8076 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.9043 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.9315 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.5896 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.5658 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7647 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 97.2347 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.802 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.187 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.0307 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 95.6279 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.6851 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 97.2379 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 114.8029 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.1863 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.0254 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 95.6271 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.6861 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8078 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5894 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.5656 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.9053 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.9303 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.7651 calculate D2E/DX2 analytically ! ! A25 A(1,5,23) 122.9935 calculate D2E/DX2 analytically ! ! A26 A(4,7,23) 122.9907 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 87.825 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 107.7681 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 102.6331 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 131.8484 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 111.2088 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 109.2046 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 107.7662 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 87.8285 calculate D2E/DX2 analytically ! ! A35 A(3,11,20) 102.6311 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 131.8481 calculate D2E/DX2 analytically ! ! A37 A(9,11,20) 109.2052 calculate D2E/DX2 analytically ! ! A38 A(12,11,20) 111.2084 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 121.1545 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 117.943 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 120.1482 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 117.9433 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 121.1542 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 120.1482 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(11,20,21) 107.4021 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2058 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7404 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2059 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7398 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8997 calculate D2E/DX2 analytically ! ! A53 A(5,23,7) 61.4456 calculate D2E/DX2 analytically ! ! A54 A(5,23,21) 103.8239 calculate D2E/DX2 analytically ! ! A55 A(7,23,21) 103.8287 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -67.2295 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.5744 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 33.6187 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 56.6881 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -45.6568 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 157.5363 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 171.5776 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.2327 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -87.5742 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0042 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.5445 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.2539 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.5347 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0055 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2072 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.2638 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.196 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0057 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,23) -98.6542 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,23) 26.5449 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,23) 145.0851 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -163.2619 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 63.1938 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -52.0082 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -46.8419 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) 179.6139 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) 64.4118 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 75.2834 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -58.2608 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) -173.4629 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -35.2942 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 154.6421 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 66.4604 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -103.6034 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 169.2699 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) -0.7939 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 67.224 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -56.6942 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -171.584 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 169.5648 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 45.6466 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -69.2432 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -33.6251 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.5433 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 87.5669 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -63.1893 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 163.2658 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,20) 52.0118 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) -179.6098 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 46.8453 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,20) -64.4087 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 58.265 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -75.2798 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,20) 173.4662 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -154.6418 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 35.2946 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 103.6005 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -66.4631 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) 0.7974 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -169.2662 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,23) -26.5526 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,23) 98.6473 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,23) -145.0927 calculate D2E/DX2 analytically ! ! D64 D(1,5,23,7) -29.1236 calculate D2E/DX2 analytically ! ! D65 D(1,5,23,21) 69.2908 calculate D2E/DX2 analytically ! ! D66 D(4,7,23,5) 29.1269 calculate D2E/DX2 analytically ! ! D67 D(4,7,23,21) -69.2795 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) -0.002 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 103.5045 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,20) -110.7813 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -103.5054 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 0.0011 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,20) 145.7153 calculate D2E/DX2 analytically ! ! D74 D(19,9,11,3) 110.7802 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,12) -145.7133 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,20) 0.001 calculate D2E/DX2 analytically ! ! D77 D(2,9,19,21) 112.0843 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,21) -155.3218 calculate D2E/DX2 analytically ! ! D79 D(11,9,19,21) -2.0726 calculate D2E/DX2 analytically ! ! D80 D(3,11,20,21) -112.083 calculate D2E/DX2 analytically ! ! D81 D(9,11,20,21) 2.0711 calculate D2E/DX2 analytically ! ! D82 D(12,11,20,21) 155.3202 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) 0.0012 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) 170.1688 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -170.1663 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0013 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.278 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 119.4991 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -113.8355 calculate D2E/DX2 analytically ! ! D90 D(11,20,21,19) -3.2775 calculate D2E/DX2 analytically ! ! D91 D(11,20,21,22) -119.4984 calculate D2E/DX2 analytically ! ! D92 D(11,20,21,23) 113.8365 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,5) 26.1476 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,7) 89.6362 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,5) -89.6394 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,7) -26.1507 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,5) 148.2542 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,7) -148.2571 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 0.703142 -0.770574 1.434382 2 6 0 1.094204 -1.354824 0.100938 3 6 0 1.094147 1.354821 0.101100 4 6 0 0.703166 0.770391 1.434490 5 1 0 -0.288271 -1.160442 1.741117 6 1 0 1.421777 -1.142408 2.194439 7 1 0 -0.288204 1.160241 1.741375 8 1 0 1.421890 1.142094 2.194530 9 6 0 -0.628230 -0.700387 -0.996249 10 1 0 -0.367967 -1.416508 -1.752344 11 6 0 -0.628251 0.700468 -0.996204 12 1 0 -0.368023 1.416639 -1.752259 13 1 0 0.934713 2.428667 0.008286 14 1 0 0.934892 -2.428682 0.008030 15 6 0 2.023432 0.703236 -0.702515 16 1 0 2.618068 1.248395 -1.428594 17 6 0 2.023471 -0.703093 -0.702590 18 1 0 2.618154 -1.248142 -1.428713 19 8 0 -1.697341 -1.165021 -0.198786 20 8 0 -1.697353 1.165032 -0.198700 21 6 0 -2.361369 -0.000018 0.359082 22 1 0 -3.403307 -0.000012 0.012115 23 1 0 -2.218452 -0.000051 1.447304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507432 0.000000 3 C 2.539258 2.709645 0.000000 4 C 1.540965 2.539254 1.507433 0.000000 5 H 1.108595 2.153882 3.305644 2.192050 0.000000 6 H 1.110128 2.129594 3.274990 2.180074 1.769206 7 H 2.192044 3.305698 2.153894 1.108592 2.320683 8 H 2.180074 3.274921 2.129582 1.110130 2.903774 9 C 2.772263 2.144501 2.897350 3.137562 2.796497 10 H 3.423409 2.361441 3.640508 4.010706 3.503740 11 C 3.137566 2.897378 2.144507 2.772334 3.327386 12 H 4.010733 3.640529 2.361504 3.423515 4.341818 13 H 3.510344 3.787984 1.089577 2.199443 4.168944 14 H 2.199434 1.089579 3.787997 3.510349 2.471467 15 C 2.912320 2.396792 1.390658 2.512847 3.845595 16 H 3.992469 3.382067 2.161857 3.477440 4.929135 17 C 2.512861 1.390664 2.396783 2.912297 3.394852 18 H 3.477450 2.161860 3.382062 3.992441 4.301490 19 O 2.930042 2.813998 3.772524 3.489390 2.397649 20 O 3.489399 3.772565 2.813960 2.930110 3.340095 21 C 3.337852 3.720635 3.720583 3.337875 2.748516 22 H 4.413562 4.697979 4.697934 4.413592 3.746931 23 H 3.021520 3.823846 3.823775 3.021522 2.271218 6 7 8 9 10 6 H 0.000000 7 H 2.903704 0.000000 8 H 2.284502 1.769209 0.000000 9 C 3.818167 3.327482 4.216491 0.000000 10 H 4.342282 4.341897 5.032678 1.073427 0.000000 11 C 4.216516 2.796670 3.818232 1.400855 2.262981 12 H 5.032746 3.503939 4.342385 2.262975 2.833147 13 H 4.215338 2.471442 2.583075 3.639074 4.425174 14 H 2.583010 4.169031 4.215257 2.537505 2.412645 15 C 3.487224 3.394866 2.991207 3.014589 3.363665 16 H 4.502601 4.301499 3.816958 3.810922 4.015336 17 C 2.991289 3.845623 3.487108 2.667913 2.707383 18 H 3.817031 4.929167 4.502462 3.320553 3.008322 19 O 3.931531 3.340170 4.558546 1.412385 2.060103 20 O 4.558549 2.397835 3.931635 2.293228 3.293239 21 C 4.357268 2.748627 4.357332 2.308941 3.230823 22 H 5.417476 3.747051 5.417552 3.034531 3.785904 23 H 3.887732 2.271258 3.887793 2.998371 3.958332 11 12 13 14 15 11 C 0.000000 12 H 1.073424 0.000000 13 H 2.537426 2.412642 0.000000 14 H 3.639159 4.425234 4.857349 0.000000 15 C 2.667899 2.707391 2.160477 3.390974 0.000000 16 H 3.320508 3.008289 2.508256 4.291604 1.085348 17 C 3.014602 3.363675 3.390967 2.160473 1.406329 18 H 3.810944 4.015345 4.291604 2.508242 2.165395 19 O 2.293224 3.293225 4.459280 2.927159 4.193838 20 O 1.412378 2.060090 2.927010 4.459398 3.783031 21 C 2.308935 3.230806 4.109224 4.109377 4.565965 22 H 3.034521 3.785877 4.971611 4.971763 5.518582 23 H 2.998366 3.958321 4.232244 4.232415 4.807277 16 17 18 19 20 16 H 0.000000 17 C 2.165394 0.000000 18 H 2.496537 1.085348 0.000000 19 O 5.095072 3.783073 4.488109 0.000000 20 O 4.488034 4.193844 5.095090 2.330053 0.000000 21 C 5.435910 4.565992 5.435961 1.452371 1.452370 22 H 6.315942 5.518609 6.315996 2.076546 2.076548 23 H 5.763795 4.807309 5.763850 2.082864 2.082857 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097567 1.861088 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 -0.703142 0.770574 1.434382 2 6 0 -1.094204 1.354824 0.100938 3 6 0 -1.094147 -1.354821 0.101100 4 6 0 -0.703166 -0.770391 1.434490 5 1 0 0.288271 1.160442 1.741117 6 1 0 -1.421777 1.142408 2.194439 7 1 0 0.288204 -1.160241 1.741375 8 1 0 -1.421890 -1.142094 2.194530 9 6 0 0.628230 0.700387 -0.996249 10 1 0 0.367967 1.416508 -1.752344 11 6 0 0.628251 -0.700468 -0.996204 12 1 0 0.368023 -1.416639 -1.752259 13 1 0 -0.934713 -2.428667 0.008286 14 1 0 -0.934893 2.428682 0.008030 15 6 0 -2.023432 -0.703236 -0.702515 16 1 0 -2.618068 -1.248396 -1.428594 17 6 0 -2.023471 0.703093 -0.702590 18 1 0 -2.618154 1.248141 -1.428713 19 8 0 1.697341 1.165021 -0.198786 20 8 0 1.697353 -1.165032 -0.198700 21 6 0 2.361369 0.000018 0.359082 22 1 0 3.403307 0.000013 0.012115 23 1 0 2.218452 0.000051 1.447304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000335 1.0977953 1.0231743 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4901332613 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= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.499624029 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.76D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.45D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.47D-07 9.93D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.43D-10 3.12D-06. 60 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.53D-13 9.08D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.46D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 395 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17098 -19.17098 -10.29395 -10.24172 -10.24120 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18086 -10.16720 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51101 -0.49296 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44227 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38825 -0.38552 -0.37202 -0.35590 -0.34743 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31335 -0.27962 -0.20299 Alpha occ. eigenvalues -- -0.18441 Alpha virt. eigenvalues -- -0.00013 0.01688 0.07995 0.10680 0.11284 Alpha virt. eigenvalues -- 0.12073 0.12476 0.13249 0.14404 0.14628 Alpha virt. eigenvalues -- 0.16372 0.16800 0.17534 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20298 0.22831 0.23497 0.24211 0.25173 Alpha virt. eigenvalues -- 0.30800 0.31194 0.32586 0.35715 0.43452 Alpha virt. eigenvalues -- 0.46899 0.47320 0.48715 0.51055 0.51836 Alpha virt. eigenvalues -- 0.54053 0.54075 0.55055 0.56053 0.57138 Alpha virt. eigenvalues -- 0.60166 0.61518 0.62792 0.64116 0.67546 Alpha virt. eigenvalues -- 0.68293 0.70209 0.71524 0.73884 0.76146 Alpha virt. eigenvalues -- 0.77037 0.78963 0.79361 0.79976 0.82183 Alpha virt. eigenvalues -- 0.83524 0.83811 0.84418 0.86194 0.86468 Alpha virt. eigenvalues -- 0.87179 0.87509 0.87976 0.90291 0.90822 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99400 0.99974 1.01848 Alpha virt. eigenvalues -- 1.02578 1.07831 1.08864 1.11294 1.17071 Alpha virt. eigenvalues -- 1.17636 1.21181 1.22002 1.27045 1.27307 Alpha virt. eigenvalues -- 1.33341 1.34015 1.36825 1.39069 1.39574 Alpha virt. eigenvalues -- 1.44398 1.44530 1.47318 1.49364 1.57978 Alpha virt. eigenvalues -- 1.58881 1.61619 1.66091 1.70211 1.70261 Alpha virt. eigenvalues -- 1.72155 1.72807 1.76999 1.80711 1.84709 Alpha virt. eigenvalues -- 1.85554 1.86997 1.89888 1.91281 1.91392 Alpha virt. eigenvalues -- 1.91751 1.92085 1.94472 1.94766 1.96209 Alpha virt. eigenvalues -- 1.99030 2.00951 2.02047 2.05291 2.06067 Alpha virt. eigenvalues -- 2.06309 2.06698 2.08338 2.13529 2.15160 Alpha virt. eigenvalues -- 2.21536 2.25505 2.26585 2.27568 2.28557 Alpha virt. eigenvalues -- 2.30295 2.32467 2.33995 2.36528 2.39039 Alpha virt. eigenvalues -- 2.39819 2.43139 2.43814 2.44546 2.45304 Alpha virt. eigenvalues -- 2.46767 2.47829 2.49602 2.50471 2.52961 Alpha virt. eigenvalues -- 2.55558 2.55574 2.58725 2.58914 2.60647 Alpha virt. eigenvalues -- 2.61884 2.62135 2.63839 2.69591 2.72017 Alpha virt. eigenvalues -- 2.72878 2.75372 2.76313 2.77373 2.80450 Alpha virt. eigenvalues -- 2.81259 2.83925 2.88995 2.89192 2.91822 Alpha virt. eigenvalues -- 2.95899 2.98217 3.06873 3.09744 3.10842 Alpha virt. eigenvalues -- 3.23882 3.25171 3.26128 3.27564 3.28234 Alpha virt. eigenvalues -- 3.33136 3.35191 3.37728 3.41073 3.47760 Alpha virt. eigenvalues -- 3.53478 3.68067 3.77212 4.08010 4.22002 Alpha virt. eigenvalues -- 4.26321 4.37024 4.41052 4.54296 4.54482 Alpha virt. eigenvalues -- 4.60764 4.68643 4.86216 5.12581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950699 0.373588 -0.037045 0.343829 0.361418 0.381683 2 C 0.373588 5.001689 -0.025236 -0.037048 -0.033840 -0.038576 3 C -0.037045 -0.025236 5.001677 0.373588 0.001872 0.002093 4 C 0.343829 -0.037048 0.373588 4.950689 -0.030752 -0.032722 5 H 0.361418 -0.033840 0.001872 -0.030752 0.645212 -0.040860 6 H 0.381683 -0.038576 0.002093 -0.032722 -0.040860 0.638826 7 H -0.030753 0.001873 -0.033836 0.361420 -0.015446 0.004869 8 H -0.032722 0.002092 -0.038579 0.381684 0.004870 -0.014870 9 C -0.009614 0.159669 -0.013140 -0.018417 -0.012585 0.002564 10 H 0.001260 -0.030505 0.001753 0.000303 0.000720 -0.000107 11 C -0.018416 -0.013141 0.159670 -0.009612 0.001349 0.000420 12 H 0.000303 0.001753 -0.030502 0.001261 -0.000068 0.000007 13 H 0.005473 0.000176 0.373932 -0.048577 -0.000180 -0.000133 14 H -0.048577 0.373932 0.000176 0.005473 -0.001376 -0.001070 15 C -0.029155 -0.048920 0.505194 -0.026361 0.000966 0.002146 16 H -0.000126 0.006127 -0.051760 0.005258 0.000017 0.000007 17 C -0.026361 0.505194 -0.048923 -0.029154 0.004067 -0.006213 18 H 0.005258 -0.051759 0.006127 -0.000126 -0.000201 -0.000034 19 O -0.008008 -0.020243 -0.000630 0.001208 0.016066 0.000090 20 O 0.001208 -0.000630 -0.020246 -0.008002 -0.000036 -0.000033 21 C -0.000273 0.000248 0.000248 -0.000273 -0.001318 -0.000031 22 H 0.000086 -0.000126 -0.000126 0.000086 0.000308 -0.000002 23 H 0.000435 0.000879 0.000879 0.000434 -0.002280 0.000048 7 8 9 10 11 12 1 C -0.030753 -0.032722 -0.009614 0.001260 -0.018416 0.000303 2 C 0.001873 0.002092 0.159669 -0.030505 -0.013141 0.001753 3 C -0.033836 -0.038579 -0.013140 0.001753 0.159670 -0.030502 4 C 0.361420 0.381684 -0.018417 0.000303 -0.009612 0.001261 5 H -0.015446 0.004870 -0.012585 0.000720 0.001349 -0.000068 6 H 0.004869 -0.014870 0.002564 -0.000107 0.000420 0.000007 7 H 0.645210 -0.040860 0.001349 -0.000068 -0.012580 0.000719 8 H -0.040860 0.638821 0.000420 0.000007 0.002564 -0.000107 9 C 0.001349 0.000420 4.897974 0.394473 0.451462 -0.039757 10 H -0.000068 0.000007 0.394473 0.581377 -0.039756 -0.001060 11 C -0.012580 0.002564 0.451462 -0.039756 4.897970 0.394473 12 H 0.000719 -0.000107 -0.039757 -0.001060 0.394473 0.581378 13 H -0.001377 -0.001069 0.001970 -0.000049 -0.014146 -0.002130 14 H -0.000180 -0.000133 -0.014144 -0.002130 0.001969 -0.000049 15 C 0.004067 -0.006215 -0.032292 0.002432 -0.034575 -0.006507 16 H -0.000201 -0.000034 0.000032 0.000003 0.001015 0.000639 17 C 0.000966 0.002146 -0.034576 -0.006507 -0.032291 0.002432 18 H 0.000017 0.000006 0.001014 0.000639 0.000032 0.000003 19 O -0.000036 -0.000033 0.205963 -0.036935 -0.033159 0.002429 20 O 0.016060 0.000090 -0.033159 0.002429 0.205962 -0.036936 21 C -0.001317 -0.000031 -0.050598 0.005391 -0.050598 0.005391 22 H 0.000308 -0.000002 0.002910 0.000103 0.002910 0.000104 23 H -0.002279 0.000048 0.005075 -0.000373 0.005076 -0.000373 13 14 15 16 17 18 1 C 0.005473 -0.048577 -0.029155 -0.000126 -0.026361 0.005258 2 C 0.000176 0.373932 -0.048920 0.006127 0.505194 -0.051759 3 C 0.373932 0.000176 0.505194 -0.051760 -0.048923 0.006127 4 C -0.048577 0.005473 -0.026361 0.005258 -0.029154 -0.000126 5 H -0.000180 -0.001376 0.000966 0.000017 0.004067 -0.000201 6 H -0.000133 -0.001070 0.002146 0.000007 -0.006213 -0.000034 7 H -0.001377 -0.000180 0.004067 -0.000201 0.000966 0.000017 8 H -0.001069 -0.000133 -0.006215 -0.000034 0.002146 0.000006 9 C 0.001970 -0.014144 -0.032292 0.000032 -0.034576 0.001014 10 H -0.000049 -0.002130 0.002432 0.000003 -0.006507 0.000639 11 C -0.014146 0.001969 -0.034575 0.001015 -0.032291 0.000032 12 H -0.002130 -0.000049 -0.006507 0.000639 0.002432 0.000003 13 H 0.641896 -0.000004 -0.040293 -0.008028 0.007216 -0.000143 14 H -0.000004 0.641899 0.007216 -0.000143 -0.040293 -0.008028 15 C -0.040293 0.007216 4.882062 0.378598 0.550082 -0.049001 16 H -0.008028 -0.000143 0.378598 0.653963 -0.049002 -0.007979 17 C 0.007216 -0.040293 0.550082 -0.049002 4.882062 0.378598 18 H -0.000143 -0.008028 -0.049001 -0.007979 0.378598 0.653962 19 O -0.000025 0.001413 0.001011 0.000002 0.001012 -0.000033 20 O 0.001414 -0.000025 0.001012 -0.000033 0.001011 0.000002 21 C -0.000081 -0.000081 -0.000137 0.000000 -0.000137 0.000000 22 H 0.000001 0.000001 0.000013 0.000000 0.000013 0.000000 23 H 0.000016 0.000016 -0.000071 0.000000 -0.000071 0.000000 19 20 21 22 23 1 C -0.008008 0.001208 -0.000273 0.000086 0.000435 2 C -0.020243 -0.000630 0.000248 -0.000126 0.000879 3 C -0.000630 -0.020246 0.000248 -0.000126 0.000879 4 C 0.001208 -0.008002 -0.000273 0.000086 0.000434 5 H 0.016066 -0.000036 -0.001318 0.000308 -0.002280 6 H 0.000090 -0.000033 -0.000031 -0.000002 0.000048 7 H -0.000036 0.016060 -0.001317 0.000308 -0.002279 8 H -0.000033 0.000090 -0.000031 -0.000002 0.000048 9 C 0.205963 -0.033159 -0.050598 0.002910 0.005075 10 H -0.036935 0.002429 0.005391 0.000103 -0.000373 11 C -0.033159 0.205962 -0.050598 0.002910 0.005076 12 H 0.002429 -0.036936 0.005391 0.000104 -0.000373 13 H -0.000025 0.001414 -0.000081 0.000001 0.000016 14 H 0.001413 -0.000025 -0.000081 0.000001 0.000016 15 C 0.001011 0.001012 -0.000137 0.000013 -0.000071 16 H 0.000002 -0.000033 0.000000 0.000000 0.000000 17 C 0.001012 0.001011 -0.000137 0.000013 -0.000071 18 H -0.000033 0.000002 0.000000 0.000000 0.000000 19 O 8.256480 -0.039997 0.245793 -0.037328 -0.047588 20 O -0.039997 8.256485 0.245792 -0.037328 -0.047589 21 C 0.245793 0.245792 4.559980 0.375522 0.368480 22 H -0.037328 -0.037328 0.375522 0.642118 -0.063812 23 H -0.047588 -0.047589 0.368480 -0.063812 0.674657 Mulliken charges: 1 1 C -0.184190 2 C -0.127194 3 C -0.127187 4 C -0.184188 5 H 0.102079 6 H 0.101901 7 H 0.102075 8 H 0.101906 9 C 0.133405 10 H 0.126600 11 C 0.133404 12 H 0.126599 13 H 0.084142 14 H 0.084137 15 C -0.061271 16 H 0.071647 17 C -0.061271 18 H 0.071647 19 O -0.507454 20 O -0.507453 21 C 0.298030 22 H 0.114242 23 H 0.108394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019791 2 C -0.043057 3 C -0.043045 4 C 0.019792 9 C 0.260006 11 C 0.260003 15 C 0.010376 17 C 0.010376 19 O -0.507454 20 O -0.507453 21 C 0.520666 APT charges: 1 1 C -0.794288 2 C -0.569577 3 C -0.569544 4 C -0.794309 5 H 0.296689 6 H 0.522776 7 H 0.296709 8 H 0.522775 9 C -0.327748 10 H 0.486149 11 C -0.327738 12 H 0.486159 13 H 0.432023 14 H 0.432053 15 C -0.464117 16 H 0.561783 17 C -0.464122 18 H 0.561790 19 O -0.354333 20 O -0.354330 21 C -0.471630 22 H 0.608871 23 H 0.283957 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025177 2 C -0.137524 3 C -0.137521 4 C 0.025176 9 C 0.158401 11 C 0.158421 15 C 0.097666 17 C 0.097668 19 O -0.354333 20 O -0.354330 21 C 0.421198 Electronic spatial extent (au): = 1390.8945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3154 Y= 0.0000 Z= -0.1884 Tot= 0.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8458 YY= -66.1938 ZZ= -61.7555 XY= -0.0001 XZ= 2.5562 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2474 YY= -1.5954 ZZ= 2.8428 XY= -0.0001 XZ= 2.5562 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9595 YYY= -0.0006 ZZZ= -2.8197 XYY= -5.2235 XXY= 0.0004 XXZ= 1.5624 XZZ= 3.9998 YZZ= 0.0000 YYZ= -5.0495 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5904 YYYY= -455.3358 ZZZZ= -407.6888 XXXY= 0.0007 XXXZ= 19.1403 YYYX= -0.0011 YYYZ= 0.0006 ZZZX= -0.4883 ZZZY= -0.0006 XXYY= -253.8496 XXZZ= -216.7754 YYZZ= -138.1502 XXYZ= 0.0011 YYXZ= 3.4671 ZZXY= -0.0007 N-N= 6.604901332613D+02 E-N=-2.486072908878D+03 KE= 4.958256966318D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.442 -0.001 177.341 1.116 -0.002 130.400 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 -0.000935388 -0.009006310 0.012803819 2 6 -0.019601065 0.000617040 -0.006879847 3 6 -0.019607972 -0.000614048 -0.006883282 4 6 -0.000933005 0.009003706 0.012803604 5 1 0.008793676 0.000371181 -0.003228274 6 1 -0.004968969 0.001841121 -0.004977530 7 1 0.008791286 -0.000370098 -0.003229532 8 1 -0.004970940 -0.001840150 -0.004977648 9 6 -0.001743275 -0.021441700 0.021764233 10 1 -0.003230583 0.005666599 -0.009296688 11 6 -0.001739165 0.021434941 0.021772435 12 1 -0.003226049 -0.005663556 -0.009297577 13 1 0.004572317 -0.000174373 0.000225474 14 1 0.004568228 0.000176428 0.000223005 15 6 0.018906339 -0.018640570 0.000134684 16 1 -0.000639047 0.000548480 -0.001837133 17 6 0.018902949 0.018639534 0.000139884 18 1 -0.000639300 -0.000548266 -0.001837325 19 8 -0.007335122 0.017408374 -0.001426427 20 8 -0.007338807 -0.017408401 -0.001427203 21 6 0.020612745 0.000001053 -0.021303187 22 1 -0.000890376 -0.000000424 0.008265788 23 1 -0.007348477 -0.000000563 -0.001531273 ------------------------------------------------------------------- Cartesian Forces: Max 0.021772435 RMS 0.010036260 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015147766 RMS 0.003629961 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 --- -0.04334 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02866 0.03066 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04253 0.04690 0.04953 0.05230 Eigenvalues --- 0.05241 0.05361 0.05720 0.06133 0.06362 Eigenvalues --- 0.08172 0.08387 0.08749 0.09428 0.11134 Eigenvalues --- 0.11667 0.12073 0.12670 0.15414 0.16193 Eigenvalues --- 0.16878 0.18771 0.22951 0.23777 0.25410 Eigenvalues --- 0.25939 0.27437 0.28219 0.29699 0.30200 Eigenvalues --- 0.30833 0.31891 0.33114 0.33752 0.34977 Eigenvalues --- 0.34996 0.35868 0.35957 0.38581 0.38713 Eigenvalues --- 0.40528 0.40837 0.43172 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 R17 1 -0.55276 -0.55276 -0.18553 0.18552 0.13843 D78 D82 D71 D69 D55 1 0.13785 -0.13785 -0.11666 0.11665 0.11487 RFO step: Lambda0=4.221194896D-03 Lambda=-1.42616975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03214055 RMS(Int)= 0.00051876 Iteration 2 RMS(Cart)= 0.00053885 RMS(Int)= 0.00021890 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84863 0.00288 0.00000 0.00807 0.00819 2.85682 R2 2.91200 0.00323 0.00000 0.02043 0.02035 2.93235 R3 2.09494 -0.00778 0.00000 -0.01727 -0.01712 2.07782 R4 2.09784 -0.00724 0.00000 -0.01596 -0.01596 2.08188 R5 4.05252 0.00089 0.00000 0.17390 0.17407 4.22659 R6 2.05901 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R7 2.62798 0.01515 0.00000 -0.00329 -0.00354 2.62443 R8 2.84864 0.00288 0.00000 0.00807 0.00819 2.85683 R9 4.05253 0.00089 0.00000 0.17386 0.17403 4.22656 R10 2.05900 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R11 2.62796 0.01515 0.00000 -0.00328 -0.00353 2.62443 R12 2.09494 -0.00778 0.00000 -0.01727 -0.01712 2.07782 R13 2.09784 -0.00724 0.00000 -0.01596 -0.01596 2.08188 R14 4.29198 0.00201 0.00000 0.05695 0.05701 4.34899 R15 4.29206 0.00201 0.00000 0.05695 0.05701 4.34906 R16 2.02848 0.00199 0.00000 0.00328 0.00328 2.03176 R17 2.64723 0.00396 0.00000 -0.01714 -0.01658 2.63065 R18 2.66902 -0.00839 0.00000 -0.02625 -0.02645 2.64257 R19 2.02848 0.00199 0.00000 0.00329 0.00329 2.03176 R20 2.66901 -0.00839 0.00000 -0.02624 -0.02644 2.64257 R21 2.05101 0.00115 0.00000 0.00261 0.00261 2.05363 R22 2.65758 -0.01391 0.00000 -0.00268 -0.00321 2.65437 R23 2.05101 0.00115 0.00000 0.00261 0.00261 2.05363 R24 2.74458 -0.01297 0.00000 -0.03726 -0.03730 2.70728 R25 2.74458 -0.01297 0.00000 -0.03726 -0.03730 2.70728 R26 2.07528 -0.00177 0.00000 0.00064 0.00064 2.07592 R27 2.07410 -0.00216 0.00000 -0.00073 -0.00099 2.07311 A1 1.96886 -0.00114 0.00000 -0.00097 -0.00134 1.96753 A2 1.91819 -0.00006 0.00000 0.00345 0.00384 1.92203 A3 1.88376 0.00027 0.00000 -0.00568 -0.00571 1.87805 A4 1.93015 0.00091 0.00000 0.00747 0.00729 1.93744 A5 1.91228 0.00043 0.00000 -0.00306 -0.00278 1.90950 A6 1.84594 -0.00038 0.00000 -0.00165 -0.00177 1.84417 A7 1.69707 -0.00308 0.00000 -0.03407 -0.03414 1.66293 A8 2.00367 0.00028 0.00000 0.01048 0.01043 2.01411 A9 2.09766 -0.00056 0.00000 0.00017 0.00069 2.09835 A10 1.71096 0.00004 0.00000 0.00547 0.00600 1.71695 A11 1.66902 0.00669 0.00000 0.03218 0.03195 1.70097 A12 2.10635 -0.00134 0.00000 -0.01287 -0.01330 2.09305 A13 1.69712 -0.00308 0.00000 -0.03407 -0.03414 1.66298 A14 2.00369 0.00028 0.00000 0.01048 0.01043 2.01411 A15 2.09765 -0.00056 0.00000 0.00017 0.00068 2.09833 A16 1.71087 0.00005 0.00000 0.00550 0.00602 1.71689 A17 1.66901 0.00669 0.00000 0.03219 0.03196 1.70096 A18 2.10637 -0.00134 0.00000 -0.01287 -0.01331 2.09306 A19 1.96887 -0.00114 0.00000 -0.00097 -0.00133 1.96753 A20 1.93015 0.00091 0.00000 0.00747 0.00729 1.93744 A21 1.91228 0.00043 0.00000 -0.00306 -0.00278 1.90950 A22 1.91821 -0.00006 0.00000 0.00345 0.00383 1.92204 A23 1.88374 0.00027 0.00000 -0.00567 -0.00571 1.87803 A24 1.84595 -0.00038 0.00000 -0.00165 -0.00177 1.84418 A25 2.14664 -0.00057 0.00000 0.00470 0.00482 2.15146 A26 2.14659 -0.00057 0.00000 0.00470 0.00483 2.15142 A27 1.53284 0.00297 0.00000 0.00524 0.00453 1.53737 A28 1.88091 -0.00065 0.00000 -0.00874 -0.00869 1.87222 A29 1.79129 0.00529 0.00000 0.01981 0.01965 1.81094 A30 2.30119 -0.00516 0.00000 -0.03943 -0.03921 2.26198 A31 1.94096 0.00405 0.00000 0.03589 0.03579 1.97675 A32 1.90598 -0.00240 0.00000 -0.00168 -0.00183 1.90415 A33 1.88088 -0.00065 0.00000 -0.00872 -0.00867 1.87221 A34 1.53290 0.00296 0.00000 0.00522 0.00451 1.53741 A35 1.79125 0.00529 0.00000 0.01982 0.01967 1.81092 A36 2.30118 -0.00516 0.00000 -0.03943 -0.03922 2.26197 A37 1.90599 -0.00241 0.00000 -0.00168 -0.00184 1.90415 A38 1.94095 0.00405 0.00000 0.03589 0.03579 1.97674 A39 2.11454 -0.00012 0.00000 -0.00872 -0.00880 2.10574 A40 2.05849 -0.00018 0.00000 0.00589 0.00566 2.06415 A41 2.09698 -0.00006 0.00000 -0.00191 -0.00206 2.09492 A42 2.05850 -0.00018 0.00000 0.00590 0.00566 2.06416 A43 2.11454 -0.00012 0.00000 -0.00872 -0.00880 2.10574 A44 2.09698 -0.00006 0.00000 -0.00191 -0.00206 2.09492 A45 1.87452 0.00019 0.00000 -0.00418 -0.00417 1.87035 A46 1.87452 0.00019 0.00000 -0.00418 -0.00417 1.87035 A47 1.86179 0.00434 0.00000 0.01031 0.01037 1.87216 A48 1.88855 0.00122 0.00000 0.01826 0.01789 1.90644 A49 1.89788 -0.00032 0.00000 0.00801 0.00777 1.90565 A50 1.88855 0.00122 0.00000 0.01826 0.01789 1.90644 A51 1.89787 -0.00032 0.00000 0.00801 0.00778 1.90564 A52 2.02283 -0.00533 0.00000 -0.05782 -0.05762 1.96521 A53 1.07243 -0.00019 0.00000 -0.00558 -0.00578 1.06665 A54 1.81207 -0.00012 0.00000 -0.00156 -0.00158 1.81049 A55 1.81215 -0.00012 0.00000 -0.00157 -0.00158 1.81057 D1 -1.17338 -0.00267 0.00000 -0.02751 -0.02709 -1.20046 D2 -2.95963 -0.00124 0.00000 -0.01903 -0.01889 -2.97852 D3 0.58676 0.00320 0.00000 -0.01045 -0.01027 0.57649 D4 0.98939 -0.00235 0.00000 -0.01589 -0.01564 0.97375 D5 -0.79686 -0.00092 0.00000 -0.00741 -0.00744 -0.80431 D6 2.74953 0.00352 0.00000 0.00117 0.00118 2.75071 D7 2.99459 -0.00267 0.00000 -0.01916 -0.01888 2.97571 D8 1.20834 -0.00124 0.00000 -0.01068 -0.01068 1.19766 D9 -1.52846 0.00319 0.00000 -0.00209 -0.00206 -1.53051 D10 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D11 2.15626 -0.00023 0.00000 0.00943 0.00958 2.16584 D12 -2.09883 0.00010 0.00000 0.00995 0.01000 -2.08882 D13 -2.15609 0.00023 0.00000 -0.00944 -0.00959 -2.16567 D14 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D15 2.02820 0.00033 0.00000 0.00052 0.00042 2.02861 D16 2.09900 -0.00011 0.00000 -0.00996 -0.01001 2.08899 D17 -2.02800 -0.00033 0.00000 -0.00053 -0.00043 -2.02843 D18 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D19 -1.72184 0.00030 0.00000 -0.02621 -0.02623 -1.74807 D20 0.46330 -0.00056 0.00000 -0.01969 -0.01995 0.44335 D21 2.53221 0.00021 0.00000 -0.02036 -0.02046 2.51176 D22 -2.84946 -0.00178 0.00000 -0.02453 -0.02474 -2.87420 D23 1.10294 0.00275 0.00000 0.01813 0.01773 1.12067 D24 -0.90771 0.00328 0.00000 0.01439 0.01430 -0.89341 D25 -0.81755 -0.00217 0.00000 -0.02007 -0.02021 -0.83775 D26 3.13485 0.00237 0.00000 0.02259 0.02226 -3.12607 D27 1.12420 0.00290 0.00000 0.01885 0.01883 1.14303 D28 1.31394 -0.00201 0.00000 -0.02485 -0.02491 1.28903 D29 -1.01684 0.00253 0.00000 0.01780 0.01756 -0.99929 D30 -3.02750 0.00306 0.00000 0.01406 0.01413 -3.01337 D31 -0.61600 -0.00368 0.00000 0.00863 0.00844 -0.60756 D32 2.69901 -0.00135 0.00000 0.03973 0.03972 2.73873 D33 1.15995 -0.00332 0.00000 -0.01168 -0.01200 1.14795 D34 -1.80822 -0.00099 0.00000 0.01942 0.01927 -1.78895 D35 2.95432 0.00063 0.00000 0.01208 0.01176 2.96608 D36 -0.01386 0.00296 0.00000 0.04318 0.04304 0.02918 D37 1.17328 0.00267 0.00000 0.02752 0.02710 1.20038 D38 -0.98950 0.00235 0.00000 0.01590 0.01565 -0.97385 D39 -2.99471 0.00267 0.00000 0.01917 0.01889 -2.97582 D40 2.95946 0.00124 0.00000 0.01907 0.01893 2.97839 D41 0.79668 0.00092 0.00000 0.00745 0.00748 0.80416 D42 -1.20852 0.00125 0.00000 0.01071 0.01072 -1.19780 D43 -0.58687 -0.00320 0.00000 0.01045 0.01027 -0.57660 D44 -2.74965 -0.00352 0.00000 -0.00117 -0.00118 -2.75083 D45 1.52833 -0.00319 0.00000 0.00210 0.00206 1.53039 D46 -1.10286 -0.00275 0.00000 -0.01813 -0.01774 -1.12060 D47 2.84953 0.00178 0.00000 0.02453 0.02474 2.87426 D48 0.90778 -0.00328 0.00000 -0.01439 -0.01430 0.89347 D49 -3.13478 -0.00237 0.00000 -0.02259 -0.02227 3.12613 D50 0.81760 0.00217 0.00000 0.02007 0.02021 0.83781 D51 -1.12414 -0.00290 0.00000 -0.01885 -0.01884 -1.14298 D52 1.01692 -0.00253 0.00000 -0.01781 -0.01757 0.99935 D53 -1.31388 0.00201 0.00000 0.02485 0.02491 -1.28897 D54 3.02756 -0.00306 0.00000 -0.01407 -0.01413 3.01342 D55 -2.69901 0.00135 0.00000 -0.03972 -0.03971 -2.73872 D56 0.61601 0.00368 0.00000 -0.00862 -0.00844 0.60757 D57 1.80817 0.00100 0.00000 -0.01941 -0.01927 1.78890 D58 -1.16000 0.00332 0.00000 0.01169 0.01201 -1.14799 D59 0.01392 -0.00296 0.00000 -0.04321 -0.04307 -0.02915 D60 -2.95425 -0.00063 0.00000 -0.01211 -0.01179 -2.96605 D61 -0.46343 0.00056 0.00000 0.01970 0.01995 -0.44348 D62 1.72172 -0.00030 0.00000 0.02622 0.02624 1.74796 D63 -2.53235 -0.00021 0.00000 0.02037 0.02046 -2.51188 D64 -0.50830 0.00085 0.00000 0.02445 0.02458 -0.48372 D65 1.20935 0.00074 0.00000 0.02251 0.02260 1.23196 D66 0.50836 -0.00085 0.00000 -0.02445 -0.02458 0.48378 D67 -1.20915 -0.00074 0.00000 -0.02252 -0.02262 -1.23177 D68 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D69 1.80649 0.00083 0.00000 -0.02261 -0.02228 1.78421 D70 -1.93350 -0.00468 0.00000 -0.01789 -0.01764 -1.95113 D71 -1.80651 -0.00083 0.00000 0.02261 0.02229 -1.78422 D72 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D73 2.54321 -0.00551 0.00000 0.00472 0.00465 2.54786 D74 1.93348 0.00467 0.00000 0.01788 0.01763 1.95111 D75 -2.54318 0.00551 0.00000 -0.00473 -0.00466 -2.54784 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 1.95624 0.00004 0.00000 -0.01366 -0.01364 1.94260 D78 -2.71088 0.00639 0.00000 0.00868 0.00894 -2.70194 D79 -0.03617 -0.00081 0.00000 -0.01264 -0.01255 -0.04873 D80 -1.95622 -0.00004 0.00000 0.01366 0.01364 -1.94258 D81 0.03615 0.00081 0.00000 0.01266 0.01258 0.04873 D82 2.71085 -0.00638 0.00000 -0.00867 -0.00893 2.70192 D83 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D84 2.97001 -0.00231 0.00000 -0.03150 -0.03178 2.93822 D85 -2.96996 0.00231 0.00000 0.03149 0.03177 -2.93819 D86 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D87 0.05721 0.00149 0.00000 0.02046 0.02049 0.07770 D88 2.08565 0.00575 0.00000 0.05605 0.05638 2.14203 D89 -1.98680 -0.00029 0.00000 0.00146 0.00155 -1.98525 D90 -0.05720 -0.00150 0.00000 -0.02047 -0.02050 -0.07770 D91 -2.08564 -0.00575 0.00000 -0.05606 -0.05638 -2.14202 D92 1.98682 0.00029 0.00000 -0.00148 -0.00156 1.98526 D93 0.45636 0.00252 0.00000 0.01359 0.01375 0.47011 D94 1.56445 0.00229 0.00000 0.00731 0.00726 1.57170 D95 -1.56450 -0.00229 0.00000 -0.00730 -0.00725 -1.57175 D96 -0.45642 -0.00252 0.00000 -0.01359 -0.01374 -0.47015 D97 2.58752 0.00012 0.00000 0.00315 0.00325 2.59077 D98 -2.58757 -0.00012 0.00000 -0.00314 -0.00324 -2.59082 Item Value Threshold Converged? Maximum Force 0.015148 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.122278 0.001800 NO RMS Displacement 0.032141 0.001200 NO Predicted change in Energy=-5.075593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709370 -0.775957 1.435179 2 6 0 1.134649 -1.360029 0.107235 3 6 0 1.134586 1.360027 0.107390 4 6 0 0.709389 0.775777 1.435284 5 1 0 -0.275682 -1.170136 1.723751 6 1 0 1.412104 -1.142073 2.200576 7 1 0 -0.275627 1.169936 1.724001 8 1 0 1.412204 1.141768 2.200666 9 6 0 -0.689675 -0.695999 -1.003330 10 1 0 -0.418531 -1.381324 -1.786136 11 6 0 -0.689686 0.696081 -1.003275 12 1 0 -0.418567 1.381465 -1.786039 13 1 0 0.999420 2.435464 0.005652 14 1 0 0.999582 -2.435470 0.005392 15 6 0 2.072790 0.702385 -0.677474 16 1 0 2.657607 1.246300 -1.414449 17 6 0 2.072827 -0.702247 -0.677546 18 1 0 2.657687 -1.246054 -1.414567 19 8 0 -1.746709 -1.153608 -0.210383 20 8 0 -1.746724 1.153615 -0.210293 21 6 0 -2.384133 -0.000022 0.351185 22 1 0 -3.445835 -0.000020 0.069132 23 1 0 -2.236758 -0.000058 1.438284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511766 0.000000 3 C 2.550737 2.720056 0.000000 4 C 1.551734 2.550731 1.511768 0.000000 5 H 1.099536 2.153652 3.317107 2.200035 0.000000 6 H 1.101684 2.122866 3.273980 2.181199 1.754073 7 H 2.200032 3.317157 2.153663 1.099535 2.340072 8 H 2.181196 3.273909 2.122855 1.101684 2.901949 9 C 2.812480 2.236615 2.964602 3.173380 2.798780 10 H 3.466339 2.449015 3.675952 4.037677 3.519136 11 C 3.173376 2.964628 2.236598 2.812532 3.330291 12 H 4.037692 3.675970 2.449044 3.466419 4.341625 13 H 3.527166 3.799259 1.088662 2.209643 4.192624 14 H 2.209637 1.088663 3.799266 3.527167 2.485986 15 C 2.916799 2.397797 1.388788 2.515551 3.845457 16 H 4.000692 3.380515 2.156044 3.483953 4.928656 17 C 2.515563 1.388790 2.397790 2.916774 3.391260 18 H 3.483960 2.156042 3.380510 4.000664 4.296447 19 O 2.980406 2.906150 3.836821 3.530320 2.430035 20 O 3.530330 3.836866 2.906109 2.980466 3.362188 21 C 3.368513 3.780338 3.780284 3.368533 2.774648 22 H 4.442285 4.778275 4.778226 4.442310 3.762553 23 H 3.046588 3.871381 3.871313 3.046590 2.301389 6 7 8 9 10 6 H 0.000000 7 H 2.901887 0.000000 8 H 2.283841 1.754075 0.000000 9 C 3.857650 3.330387 4.249808 0.000000 10 H 4.393443 4.341706 5.060848 1.075164 0.000000 11 C 4.249823 2.798932 3.857696 1.392079 2.236517 12 H 5.060898 3.519311 4.393517 2.236512 2.762789 13 H 4.217436 2.485966 2.581109 3.698262 4.448479 14 H 2.581062 4.192699 4.217359 2.626189 2.516315 15 C 3.481624 3.391276 2.985485 3.113338 3.431860 16 H 4.508216 4.296460 3.825051 3.891766 4.062658 17 C 2.985563 3.845482 3.481511 2.781653 2.810158 18 H 3.825120 4.928686 4.508085 3.417091 3.101529 19 O 3.973783 3.362258 4.589187 1.398388 2.073380 20 O 4.589190 2.430202 3.973876 2.273176 3.267001 21 C 4.374465 2.774747 4.374522 2.278219 3.215545 22 H 5.426501 3.762660 5.426570 3.038252 3.809802 23 H 3.898651 2.301424 3.898708 2.973092 3.951041 11 12 13 14 15 11 C 0.000000 12 H 1.075163 0.000000 13 H 2.626113 2.516298 0.000000 14 H 3.698330 4.448523 4.870933 0.000000 15 C 2.781630 2.810147 2.149964 3.385885 0.000000 16 H 3.417043 3.101483 2.486038 4.280236 1.086732 17 C 3.113343 3.431859 3.385881 2.149958 1.404632 18 H 3.891781 4.062657 4.280239 2.486022 2.163752 19 O 2.273174 3.266993 4.524304 3.038395 4.272172 20 O 1.398387 2.073377 3.038268 4.524406 3.874346 21 C 2.278217 3.215538 4.183230 4.183361 4.627708 22 H 3.038251 3.809791 5.069112 5.069242 5.613022 23 H 2.973088 3.951035 4.296166 4.296313 4.852016 16 17 18 19 20 16 H 0.000000 17 C 2.163753 0.000000 18 H 2.492354 1.086732 0.000000 19 O 5.158229 3.874380 4.566980 0.000000 20 O 4.566915 4.272180 5.158248 2.307223 0.000000 21 C 5.485429 4.627732 5.485474 1.432631 1.432630 22 H 6.403619 5.613046 6.403666 2.072661 2.072663 23 H 5.800544 4.852044 5.800591 2.070973 2.070967 21 22 23 21 C 0.000000 22 H 1.098529 0.000000 23 H 1.097042 1.826594 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 -0.734995 0.775952 1.424432 2 6 0 -1.141629 1.360029 0.090663 3 6 0 -1.141570 -1.360027 0.090809 4 6 0 -0.735016 -0.775782 1.424530 5 1 0 0.245919 1.170128 1.726776 6 1 0 -1.448381 1.142065 2.179911 7 1 0 0.245859 -1.169943 1.727015 8 1 0 -1.448484 -1.141776 2.179991 9 6 0 0.698072 0.696001 -0.994240 10 1 0 0.437921 1.381330 -1.780766 11 6 0 0.698081 -0.696078 -0.994191 12 1 0 0.437953 -1.381459 -1.780678 13 1 0 -1.004993 -2.435463 -0.009030 14 1 0 -1.005149 2.435470 -0.009274 15 6 0 -2.068688 -0.702382 -0.707119 16 1 0 -2.643125 -1.246293 -1.452216 17 6 0 -2.068723 0.702251 -0.707186 18 1 0 -2.643201 1.246061 -1.452325 19 8 0 1.743894 1.153607 -0.186564 20 8 0 1.743907 -1.153616 -0.186482 21 6 0 2.373389 0.000018 0.383875 22 1 0 3.438938 0.000016 0.116721 23 1 0 2.210800 0.000051 1.468802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071353 1.0594167 0.9900915 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3712059950 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= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000002 0.006061 0.000000 Ang= -0.69 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=329173426. 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) = -500.504731923 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 0.000184738 -0.002793997 0.004857607 2 6 -0.008425013 0.000413921 -0.003588770 3 6 -0.008428869 -0.000413055 -0.003591590 4 6 0.000185492 0.002793103 0.004857561 5 1 0.003350460 -0.000515529 -0.001849713 6 1 -0.001563982 0.000606619 -0.001513774 7 1 0.003349372 0.000515994 -0.001850647 8 1 -0.001564969 -0.000606043 -0.001513592 9 6 0.000591081 -0.009505353 0.008758732 10 1 -0.001431853 0.002888645 -0.004093871 11 6 0.000592872 0.009502732 0.008763445 12 1 -0.001429972 -0.002887443 -0.004093947 13 1 0.002399261 0.000085792 0.000489701 14 1 0.002396629 -0.000084901 0.000488202 15 6 0.008183389 -0.005892761 0.001101470 16 1 -0.000665758 0.000149190 -0.000991744 17 6 0.008182426 0.005892362 0.001102835 18 1 -0.000665908 -0.000149130 -0.000991847 19 8 -0.003938836 0.005642186 -0.001332526 20 8 -0.003940251 -0.005642283 -0.001333306 21 6 0.007002815 0.000000655 -0.007646306 22 1 -0.000490109 -0.000000123 0.003696934 23 1 -0.003873014 -0.000000580 0.000275145 ------------------------------------------------------------------- Cartesian Forces: Max 0.009505353 RMS 0.004021055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005595109 RMS 0.001382222 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 --- -0.04196 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02287 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03284 0.03284 0.03657 Eigenvalues --- 0.04077 0.04251 0.04689 0.04964 0.05228 Eigenvalues --- 0.05242 0.05359 0.05574 0.06133 0.06361 Eigenvalues --- 0.08169 0.08344 0.08767 0.09376 0.11128 Eigenvalues --- 0.11661 0.12065 0.12665 0.15412 0.16198 Eigenvalues --- 0.16875 0.18783 0.22947 0.23774 0.25405 Eigenvalues --- 0.25930 0.27434 0.28215 0.29686 0.30200 Eigenvalues --- 0.30816 0.31890 0.33144 0.33766 0.34977 Eigenvalues --- 0.34997 0.35868 0.35957 0.38581 0.38712 Eigenvalues --- 0.40525 0.40836 0.43117 Eigenvectors required to have negative eigenvalues: R9 R5 D73 D75 D78 1 -0.55627 -0.55627 -0.18167 0.18166 0.14241 D82 R17 D71 D69 D55 1 -0.14240 0.13466 -0.11337 0.11337 0.11041 RFO step: Lambda0=6.979501666D-04 Lambda=-3.61597924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02708047 RMS(Int)= 0.00035391 Iteration 2 RMS(Cart)= 0.00034744 RMS(Int)= 0.00016634 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85682 0.00117 0.00000 0.00488 0.00492 2.86174 R2 2.93235 0.00126 0.00000 0.01149 0.01142 2.94378 R3 2.07782 -0.00233 0.00000 -0.00870 -0.00871 2.06912 R4 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R5 4.22659 0.00088 0.00000 0.12399 0.12412 4.35071 R6 2.05727 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R7 2.62443 0.00559 0.00000 -0.00441 -0.00454 2.61990 R8 2.85683 0.00117 0.00000 0.00488 0.00492 2.86174 R9 4.22656 0.00088 0.00000 0.12392 0.12406 4.35061 R10 2.05727 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R11 2.62443 0.00560 0.00000 -0.00441 -0.00453 2.61990 R12 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06911 R13 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R14 4.34899 0.00151 0.00000 0.07082 0.07082 4.41981 R15 4.34906 0.00151 0.00000 0.07080 0.07079 4.41985 R16 2.03176 0.00078 0.00000 0.00258 0.00258 2.03435 R17 2.63065 0.00233 0.00000 -0.00761 -0.00720 2.62344 R18 2.64257 -0.00209 0.00000 -0.01133 -0.01132 2.63125 R19 2.03176 0.00078 0.00000 0.00259 0.00259 2.03435 R20 2.64257 -0.00209 0.00000 -0.01132 -0.01132 2.63125 R21 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R22 2.65437 -0.00452 0.00000 0.00327 0.00301 2.65738 R23 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R24 2.70728 -0.00386 0.00000 -0.01442 -0.01452 2.69276 R25 2.70728 -0.00386 0.00000 -0.01442 -0.01452 2.69275 R26 2.07592 -0.00048 0.00000 0.00040 0.00040 2.07632 R27 2.07311 -0.00053 0.00000 0.00221 0.00207 2.07518 A1 1.96753 -0.00038 0.00000 -0.00017 -0.00035 1.96718 A2 1.92203 0.00002 0.00000 -0.00782 -0.00758 1.91445 A3 1.87805 0.00005 0.00000 -0.00054 -0.00057 1.87747 A4 1.93744 0.00029 0.00000 0.01059 0.01046 1.94791 A5 1.90950 0.00016 0.00000 -0.00215 -0.00199 1.90751 A6 1.84417 -0.00013 0.00000 -0.00025 -0.00031 1.84386 A7 1.66293 -0.00129 0.00000 -0.02503 -0.02499 1.63793 A8 2.01411 0.00021 0.00000 0.00488 0.00498 2.01909 A9 2.09835 -0.00032 0.00000 0.00064 0.00087 2.09922 A10 1.71695 0.00019 0.00000 0.01671 0.01693 1.73389 A11 1.70097 0.00289 0.00000 0.02302 0.02290 1.72387 A12 2.09305 -0.00068 0.00000 -0.01191 -0.01235 2.08070 A13 1.66298 -0.00129 0.00000 -0.02503 -0.02500 1.63798 A14 2.01411 0.00021 0.00000 0.00487 0.00497 2.01909 A15 2.09833 -0.00032 0.00000 0.00063 0.00087 2.09920 A16 1.71689 0.00019 0.00000 0.01675 0.01697 1.73386 A17 1.70096 0.00289 0.00000 0.02304 0.02292 1.72388 A18 2.09306 -0.00068 0.00000 -0.01192 -0.01236 2.08070 A19 1.96753 -0.00038 0.00000 -0.00017 -0.00035 1.96719 A20 1.93744 0.00029 0.00000 0.01059 0.01046 1.94790 A21 1.90950 0.00016 0.00000 -0.00215 -0.00199 1.90751 A22 1.92204 0.00002 0.00000 -0.00782 -0.00759 1.91446 A23 1.87803 0.00005 0.00000 -0.00053 -0.00057 1.87746 A24 1.84418 -0.00013 0.00000 -0.00025 -0.00031 1.84387 A25 2.15146 0.00004 0.00000 0.00469 0.00449 2.15595 A26 2.15142 0.00004 0.00000 0.00470 0.00450 2.15592 A27 1.53737 0.00138 0.00000 0.00821 0.00770 1.54507 A28 1.87222 -0.00033 0.00000 -0.00641 -0.00639 1.86582 A29 1.81094 0.00227 0.00000 0.03087 0.03080 1.84174 A30 2.26198 -0.00235 0.00000 -0.03743 -0.03725 2.22472 A31 1.97675 0.00165 0.00000 0.02269 0.02222 1.99896 A32 1.90415 -0.00093 0.00000 -0.00068 -0.00091 1.90324 A33 1.87221 -0.00033 0.00000 -0.00639 -0.00637 1.86584 A34 1.53741 0.00138 0.00000 0.00820 0.00769 1.54510 A35 1.81092 0.00227 0.00000 0.03089 0.03082 1.84173 A36 2.26197 -0.00235 0.00000 -0.03744 -0.03726 2.22471 A37 1.90415 -0.00093 0.00000 -0.00068 -0.00092 1.90323 A38 1.97674 0.00165 0.00000 0.02269 0.02221 1.99896 A39 2.10574 -0.00009 0.00000 -0.00655 -0.00676 2.09898 A40 2.06415 -0.00013 0.00000 0.00330 0.00318 2.06733 A41 2.09492 0.00001 0.00000 -0.00321 -0.00348 2.09144 A42 2.06416 -0.00013 0.00000 0.00330 0.00318 2.06734 A43 2.10574 -0.00009 0.00000 -0.00655 -0.00676 2.09897 A44 2.09492 0.00001 0.00000 -0.00321 -0.00348 2.09144 A45 1.87035 0.00010 0.00000 -0.00281 -0.00296 1.86739 A46 1.87035 0.00010 0.00000 -0.00281 -0.00296 1.86739 A47 1.87216 0.00157 0.00000 0.00299 0.00265 1.87481 A48 1.90644 0.00050 0.00000 0.01033 0.01026 1.91669 A49 1.90565 -0.00010 0.00000 0.01100 0.01105 1.91670 A50 1.90644 0.00050 0.00000 0.01033 0.01026 1.91670 A51 1.90564 -0.00010 0.00000 0.01100 0.01106 1.91670 A52 1.96521 -0.00218 0.00000 -0.04355 -0.04352 1.92169 A53 1.06665 -0.00022 0.00000 -0.00685 -0.00695 1.05970 A54 1.81049 -0.00016 0.00000 -0.00343 -0.00342 1.80707 A55 1.81057 -0.00016 0.00000 -0.00346 -0.00345 1.80712 D1 -1.20046 -0.00110 0.00000 -0.01931 -0.01910 -1.21957 D2 -2.97852 -0.00070 0.00000 -0.02641 -0.02640 -3.00492 D3 0.57649 0.00145 0.00000 -0.00745 -0.00733 0.56916 D4 0.97375 -0.00097 0.00000 -0.01152 -0.01145 0.96230 D5 -0.80431 -0.00058 0.00000 -0.01862 -0.01875 -0.82305 D6 2.75071 0.00157 0.00000 0.00034 0.00033 2.75103 D7 2.97571 -0.00109 0.00000 -0.01616 -0.01602 2.95969 D8 1.19766 -0.00070 0.00000 -0.02326 -0.02332 1.17434 D9 -1.53051 0.00145 0.00000 -0.00430 -0.00425 -1.53476 D10 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D11 2.16584 -0.00003 0.00000 -0.00233 -0.00225 2.16359 D12 -2.08882 0.00008 0.00000 0.00224 0.00228 -2.08654 D13 -2.16567 0.00003 0.00000 0.00230 0.00222 -2.16346 D14 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D15 2.02861 0.00010 0.00000 0.00455 0.00451 2.03313 D16 2.08899 -0.00008 0.00000 -0.00227 -0.00231 2.08668 D17 -2.02843 -0.00010 0.00000 -0.00459 -0.00455 -2.03298 D18 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D19 -1.74807 -0.00022 0.00000 -0.02835 -0.02838 -1.77646 D20 0.44335 -0.00048 0.00000 -0.02663 -0.02686 0.41649 D21 2.51176 -0.00021 0.00000 -0.02375 -0.02386 2.48790 D22 -2.87420 -0.00107 0.00000 -0.02687 -0.02701 -2.90120 D23 1.12067 0.00099 0.00000 0.01155 0.01132 1.13199 D24 -0.89341 0.00114 0.00000 0.00078 0.00077 -0.89264 D25 -0.83775 -0.00109 0.00000 -0.02418 -0.02442 -0.86217 D26 -3.12607 0.00098 0.00000 0.01424 0.01391 -3.11216 D27 1.14303 0.00112 0.00000 0.00347 0.00336 1.14639 D28 1.28903 -0.00102 0.00000 -0.02660 -0.02664 1.26239 D29 -0.99929 0.00105 0.00000 0.01182 0.01169 -0.98760 D30 -3.01337 0.00119 0.00000 0.00105 0.00114 -3.01223 D31 -0.60756 -0.00161 0.00000 0.00669 0.00658 -0.60098 D32 2.73873 -0.00045 0.00000 0.04261 0.04260 2.78133 D33 1.14795 -0.00142 0.00000 -0.00854 -0.00865 1.13930 D34 -1.78895 -0.00027 0.00000 0.02738 0.02737 -1.76158 D35 2.96608 0.00042 0.00000 0.02239 0.02210 2.98818 D36 0.02918 0.00158 0.00000 0.05831 0.05812 0.08730 D37 1.20038 0.00110 0.00000 0.01934 0.01913 1.21951 D38 -0.97385 0.00097 0.00000 0.01156 0.01148 -0.96237 D39 -2.97582 0.00109 0.00000 0.01620 0.01606 -2.95976 D40 2.97839 0.00070 0.00000 0.02648 0.02647 3.00486 D41 0.80416 0.00058 0.00000 0.01869 0.01882 0.82298 D42 -1.19780 0.00070 0.00000 0.02333 0.02339 -1.17441 D43 -0.57660 -0.00144 0.00000 0.00746 0.00734 -0.56926 D44 -2.75083 -0.00157 0.00000 -0.00033 -0.00031 -2.75114 D45 1.53039 -0.00145 0.00000 0.00431 0.00427 1.53466 D46 -1.12060 -0.00099 0.00000 -0.01158 -0.01135 -1.13195 D47 2.87426 0.00107 0.00000 0.02685 0.02699 2.90125 D48 0.89347 -0.00114 0.00000 -0.00080 -0.00079 0.89268 D49 3.12613 -0.00098 0.00000 -0.01426 -0.01393 3.11220 D50 0.83781 0.00109 0.00000 0.02416 0.02440 0.86221 D51 -1.14298 -0.00112 0.00000 -0.00349 -0.00337 -1.14635 D52 0.99935 -0.00105 0.00000 -0.01184 -0.01171 0.98764 D53 -1.28897 0.00102 0.00000 0.02658 0.02662 -1.26235 D54 3.01342 -0.00119 0.00000 -0.00106 -0.00116 3.01227 D55 -2.73872 0.00045 0.00000 -0.04260 -0.04259 -2.78131 D56 0.60757 0.00161 0.00000 -0.00668 -0.00656 0.60101 D57 1.78890 0.00027 0.00000 -0.02737 -0.02736 1.76154 D58 -1.14799 0.00142 0.00000 0.00855 0.00866 -1.13933 D59 -0.02915 -0.00158 0.00000 -0.05836 -0.05816 -0.08732 D60 -2.96605 -0.00042 0.00000 -0.02243 -0.02214 -2.98819 D61 -0.44348 0.00048 0.00000 0.02665 0.02688 -0.41660 D62 1.74796 0.00022 0.00000 0.02837 0.02840 1.77636 D63 -2.51188 0.00021 0.00000 0.02377 0.02388 -2.48800 D64 -0.48372 0.00062 0.00000 0.03267 0.03265 -0.45107 D65 1.23196 0.00049 0.00000 0.02933 0.02932 1.26128 D66 0.48378 -0.00062 0.00000 -0.03268 -0.03266 0.45112 D67 -1.23177 -0.00049 0.00000 -0.02938 -0.02938 -1.26115 D68 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D69 1.78421 0.00044 0.00000 -0.01305 -0.01301 1.77120 D70 -1.95113 -0.00203 0.00000 -0.03230 -0.03212 -1.98325 D71 -1.78422 -0.00044 0.00000 0.01308 0.01304 -1.77119 D72 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D73 2.54786 -0.00247 0.00000 -0.01923 -0.01909 2.52876 D74 1.95111 0.00203 0.00000 0.03229 0.03211 1.98322 D75 -2.54784 0.00247 0.00000 0.01923 0.01909 -2.52875 D76 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D77 1.94260 -0.00022 0.00000 -0.01921 -0.01916 1.92344 D78 -2.70194 0.00280 0.00000 0.01005 0.01058 -2.69136 D79 -0.04873 -0.00056 0.00000 -0.02672 -0.02674 -0.07547 D80 -1.94258 0.00022 0.00000 0.01921 0.01915 -1.92343 D81 0.04873 0.00056 0.00000 0.02674 0.02676 0.07549 D82 2.70192 -0.00280 0.00000 -0.01005 -0.01058 2.69135 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 2.93822 -0.00116 0.00000 -0.03611 -0.03628 2.90195 D85 -2.93819 0.00116 0.00000 0.03609 0.03625 -2.90194 D86 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D87 0.07770 0.00100 0.00000 0.04285 0.04301 0.12072 D88 2.14203 0.00275 0.00000 0.06241 0.06247 2.20449 D89 -1.98525 0.00030 0.00000 0.02216 0.02218 -1.96307 D90 -0.07770 -0.00100 0.00000 -0.04286 -0.04302 -0.12072 D91 -2.14202 -0.00275 0.00000 -0.06242 -0.06248 -2.20450 D92 1.98526 -0.00030 0.00000 -0.02218 -0.02220 1.96306 D93 0.47011 0.00102 0.00000 0.01213 0.01218 0.48229 D94 1.57170 0.00075 0.00000 0.00397 0.00394 1.57564 D95 -1.57175 -0.00075 0.00000 -0.00395 -0.00392 -1.57567 D96 -0.47015 -0.00102 0.00000 -0.01211 -0.01216 -0.48232 D97 2.59077 0.00014 0.00000 0.00409 0.00413 2.59490 D98 -2.59082 -0.00014 0.00000 -0.00407 -0.00411 -2.59493 Item Value Threshold Converged? Maximum Force 0.005595 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.115916 0.001800 NO RMS Displacement 0.027039 0.001200 NO Predicted change in Energy=-1.616830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719687 -0.778978 1.436874 2 6 0 1.168183 -1.363574 0.113845 3 6 0 1.168112 1.363566 0.113987 4 6 0 0.719692 0.778802 1.436971 5 1 0 -0.262536 -1.182181 1.704332 6 1 0 1.409298 -1.141771 2.210340 7 1 0 -0.262509 1.181976 1.704551 8 1 0 1.409364 1.141493 2.210430 9 6 0 -0.730796 -0.694088 -1.002507 10 1 0 -0.453034 -1.348907 -1.810578 11 6 0 -0.730797 0.694179 -1.002437 12 1 0 -0.453058 1.349070 -1.810459 13 1 0 1.060760 2.442010 0.014321 14 1 0 1.060888 -2.442012 0.014057 15 6 0 2.111268 0.703176 -0.658297 16 1 0 2.678437 1.244180 -1.412100 17 6 0 2.111301 -0.703050 -0.658368 18 1 0 2.678505 -1.243949 -1.412221 19 8 0 -1.796697 -1.148538 -0.230433 20 8 0 -1.796714 1.148544 -0.230329 21 6 0 -2.414370 -0.000026 0.343909 22 1 0 -3.488553 -0.000025 0.112903 23 1 0 -2.262146 -0.000075 1.431445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514367 0.000000 3 C 2.557657 2.727140 0.000000 4 C 1.557779 2.557651 1.514369 0.000000 5 H 1.094929 2.146977 3.325174 2.209459 0.000000 6 H 1.097922 2.121939 3.275604 2.182260 1.747200 7 H 2.209457 3.325215 2.146985 1.094928 2.364157 8 H 2.182258 3.275546 2.121931 1.097921 2.907034 9 C 2.839311 2.302298 3.014357 3.197557 2.790068 10 H 3.499435 2.516340 3.699943 4.055737 3.524015 11 C 3.197551 3.014392 2.302246 2.839329 3.326649 12 H 4.055748 3.699974 2.516326 3.499478 4.335584 13 H 3.537619 3.808400 1.088347 2.215067 4.212126 14 H 2.215065 1.088347 3.808400 3.537618 2.489108 15 C 2.919421 2.399389 1.386391 2.516416 3.843375 16 H 4.005811 3.377833 2.150413 3.488619 4.924297 17 C 2.516425 1.386390 2.399383 2.919401 3.383344 18 H 3.488626 2.150409 3.377829 4.005791 4.285608 19 O 3.041164 2.992538 3.901203 3.581492 2.469433 20 O 3.581506 3.901257 2.992487 3.041200 3.395423 21 C 3.409348 3.840167 3.840108 3.409355 2.806890 22 H 4.479839 4.852264 4.852207 4.479850 3.786466 23 H 3.081890 3.919484 3.919423 3.081888 2.338863 6 7 8 9 10 6 H 0.000000 7 H 2.906986 0.000000 8 H 2.283265 1.747201 0.000000 9 C 3.886233 3.326721 4.274647 0.000000 10 H 4.436099 4.335644 5.083220 1.076531 0.000000 11 C 4.274653 2.790165 3.886244 1.388267 2.214599 12 H 5.083255 3.524135 4.436130 2.214592 2.697977 13 H 4.217519 2.489097 2.575998 3.752162 4.471340 14 H 2.575981 4.212178 4.217464 2.701624 2.610772 15 C 3.482193 3.383359 2.985697 3.185616 3.480580 16 H 4.519463 4.285621 3.839768 3.943034 4.085217 17 C 2.985761 3.843395 3.482105 2.862871 2.884534 18 H 3.839827 4.924322 4.519364 3.477577 3.158519 19 O 4.029370 3.395467 4.634747 1.392396 2.083851 20 O 4.634752 2.469548 4.029428 2.264449 3.246525 21 C 4.405404 2.806953 4.405441 2.264725 3.210628 22 H 5.449016 3.786534 5.449062 3.054683 3.838442 23 H 3.922964 2.338884 3.923006 2.958176 3.950057 11 12 13 14 15 11 C 0.000000 12 H 1.076532 0.000000 13 H 2.701552 2.610744 0.000000 14 H 3.752211 4.471375 4.884022 0.000000 15 C 2.862839 2.884514 2.139983 3.383425 0.000000 16 H 3.477528 3.158473 2.467054 4.270644 1.087468 17 C 3.185617 3.480582 3.383422 2.139980 1.406225 18 H 3.943045 4.085220 4.270645 2.467045 2.163667 19 O 2.264451 3.246520 4.595323 3.146210 4.345583 20 O 1.392399 2.083850 3.146119 4.595400 3.956492 21 C 2.264726 3.210624 4.260129 4.260225 4.688316 22 H 3.054688 3.838439 5.164252 5.164348 5.696247 23 H 2.958174 3.950054 4.360472 4.360573 4.897788 16 17 18 19 20 16 H 0.000000 17 C 2.163668 0.000000 18 H 2.488129 1.087468 0.000000 19 O 5.210399 3.956518 4.629596 0.000000 20 O 4.629547 4.345595 5.210420 2.297082 0.000000 21 C 5.528861 4.688337 5.528898 1.424945 1.424943 22 H 6.473442 5.696269 6.473481 2.073485 2.073485 23 H 5.834662 4.897808 5.834697 2.073029 2.073028 21 22 23 21 C 0.000000 22 H 1.098742 0.000000 23 H 1.098137 1.800730 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 -0.768169 0.778962 1.416992 2 6 0 -1.181719 1.363572 0.082632 3 6 0 -1.181650 -1.363569 0.082748 4 6 0 -0.768176 -0.778818 1.417072 5 1 0 0.206681 1.182162 1.710190 6 1 0 -1.477881 1.141747 2.172059 7 1 0 0.206649 -1.181995 1.710385 8 1 0 -1.477948 -1.141517 2.172124 9 6 0 0.745961 0.694097 -0.983404 10 1 0 0.489544 1.348924 -1.798493 11 6 0 0.745961 -0.694170 -0.983347 12 1 0 0.489566 -1.349052 -1.798401 13 1 0 -1.071713 -2.442011 -0.014072 14 1 0 -1.071836 2.442011 -0.014290 15 6 0 -2.104171 -0.703171 -0.714065 16 1 0 -2.651321 -1.244167 -1.482528 17 6 0 -2.104203 0.703055 -0.714122 18 1 0 -2.651387 1.243962 -1.482625 19 8 0 1.791190 1.148539 -0.183563 20 8 0 1.791205 -1.148543 -0.183482 21 6 0 2.393547 0.000022 0.406812 22 1 0 3.473433 0.000023 0.204134 23 1 0 2.212776 0.000059 1.489969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111314 1.0259313 0.9602648 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3301869023 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= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000003 0.005010 0.000000 Ang= -0.57 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=329173426. 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) = -500.506453103 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.000443730 0.000046985 0.000432029 2 6 -0.000905114 -0.000063273 -0.000512763 3 6 -0.000905075 0.000063728 -0.000513675 4 6 0.000443607 -0.000047039 0.000431923 5 1 0.000207453 -0.000217416 -0.000413953 6 1 -0.000001854 0.000010903 0.000039647 7 1 0.000207055 0.000217398 -0.000414497 8 1 -0.000002104 -0.000010699 0.000039792 9 6 0.000469425 -0.001292344 0.001051338 10 1 -0.000249816 0.000350356 -0.000515731 11 6 0.000469244 0.001291550 0.001052272 12 1 -0.000249523 -0.000350185 -0.000515452 13 1 0.000276950 0.000079704 0.000317179 14 1 0.000276453 -0.000079658 0.000316836 15 6 0.001266803 -0.000220526 0.000015036 16 1 -0.000001073 -0.000008721 -0.000051115 17 6 0.001267293 0.000220347 0.000014586 18 1 -0.000001160 0.000008716 -0.000051145 19 8 -0.001308762 0.000043635 -0.000324718 20 8 -0.001308819 -0.000043514 -0.000324389 21 6 -0.000119406 0.000000218 -0.000633868 22 1 -0.000046016 0.000000027 0.000213862 23 1 -0.000229290 -0.000000191 0.000346805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308819 RMS 0.000515308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959390 RMS 0.000239238 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 --- -0.04115 0.00051 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01766 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02857 0.03064 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04686 0.04972 0.05224 Eigenvalues --- 0.05234 0.05356 0.05420 0.06137 0.06359 Eigenvalues --- 0.08160 0.08287 0.08770 0.09301 0.11108 Eigenvalues --- 0.11644 0.12038 0.12654 0.15404 0.16188 Eigenvalues --- 0.16866 0.18772 0.22901 0.23767 0.25391 Eigenvalues --- 0.25896 0.27432 0.28195 0.29664 0.30200 Eigenvalues --- 0.30798 0.31878 0.33144 0.33759 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38711 Eigenvalues --- 0.40517 0.40819 0.43030 Eigenvectors required to have negative eigenvalues: R9 R5 D73 D75 D78 1 0.55853 0.55852 0.17878 -0.17877 -0.14479 D82 R17 D69 D71 D56 1 0.14478 -0.13278 -0.11097 0.11096 -0.10568 RFO step: Lambda0=2.223826309D-06 Lambda=-2.07229138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854028 RMS(Int)= 0.00008908 Iteration 2 RMS(Cart)= 0.00008146 RMS(Int)= 0.00005113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 0.00008 0.00000 0.00075 0.00071 2.86245 R2 2.94378 -0.00003 0.00000 0.00035 0.00030 2.94407 R3 2.06912 0.00016 0.00000 -0.00016 -0.00022 2.06889 R4 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R5 4.35071 0.00063 0.00000 0.02164 0.02166 4.37238 R6 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R7 2.61990 0.00096 0.00000 0.00048 0.00048 2.62038 R8 2.86174 0.00008 0.00000 0.00074 0.00070 2.86245 R9 4.35061 0.00063 0.00000 0.02185 0.02187 4.37249 R10 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R11 2.61990 0.00096 0.00000 0.00047 0.00047 2.62037 R12 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06889 R13 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R14 4.41981 0.00049 0.00000 -0.01020 -0.01021 4.40960 R15 4.41985 0.00049 0.00000 -0.01024 -0.01025 4.40960 R16 2.03435 0.00011 0.00000 0.00053 0.00053 2.03488 R17 2.62344 0.00083 0.00000 0.00190 0.00198 2.62542 R18 2.63125 0.00052 0.00000 0.00097 0.00104 2.63229 R19 2.03435 0.00011 0.00000 0.00052 0.00052 2.03487 R20 2.63125 0.00052 0.00000 0.00095 0.00102 2.63228 R21 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R22 2.65738 -0.00007 0.00000 0.00183 0.00183 2.65921 R23 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R24 2.69276 -0.00014 0.00000 0.00076 0.00073 2.69349 R25 2.69275 -0.00014 0.00000 0.00077 0.00074 2.69349 R26 2.07632 0.00000 0.00000 -0.00096 -0.00096 2.07536 R27 2.07518 0.00025 0.00000 0.00181 0.00186 2.07704 A1 1.96718 0.00007 0.00000 0.00045 0.00046 1.96765 A2 1.91445 0.00000 0.00000 -0.00500 -0.00504 1.90941 A3 1.87747 -0.00004 0.00000 0.00163 0.00165 1.87912 A4 1.94791 -0.00006 0.00000 0.00262 0.00262 1.95053 A5 1.90751 0.00000 0.00000 0.00001 -0.00001 1.90750 A6 1.84386 0.00003 0.00000 0.00030 0.00032 1.84418 A7 1.63793 -0.00026 0.00000 -0.00355 -0.00358 1.63436 A8 2.01909 0.00000 0.00000 -0.00185 -0.00184 2.01725 A9 2.09922 -0.00011 0.00000 -0.00064 -0.00065 2.09857 A10 1.73389 0.00002 0.00000 0.00596 0.00595 1.73984 A11 1.72387 0.00057 0.00000 0.00447 0.00450 1.72837 A12 2.08070 -0.00004 0.00000 -0.00055 -0.00058 2.08012 A13 1.63798 -0.00026 0.00000 -0.00362 -0.00364 1.63434 A14 2.01909 0.00000 0.00000 -0.00184 -0.00183 2.01726 A15 2.09920 -0.00011 0.00000 -0.00062 -0.00062 2.09858 A16 1.73386 0.00002 0.00000 0.00598 0.00597 1.73983 A17 1.72388 0.00057 0.00000 0.00444 0.00446 1.72834 A18 2.08070 -0.00004 0.00000 -0.00055 -0.00058 2.08012 A19 1.96719 0.00007 0.00000 0.00045 0.00046 1.96764 A20 1.94790 -0.00006 0.00000 0.00262 0.00262 1.95053 A21 1.90751 0.00000 0.00000 0.00001 -0.00001 1.90750 A22 1.91446 0.00000 0.00000 -0.00501 -0.00504 1.90941 A23 1.87746 -0.00004 0.00000 0.00164 0.00166 1.87912 A24 1.84387 0.00003 0.00000 0.00029 0.00031 1.84418 A25 2.15595 0.00020 0.00000 -0.00269 -0.00272 2.15323 A26 2.15592 0.00020 0.00000 -0.00265 -0.00269 2.15323 A27 1.54507 0.00013 0.00000 -0.00030 -0.00034 1.54473 A28 1.86582 -0.00010 0.00000 -0.00133 -0.00134 1.86449 A29 1.84174 0.00052 0.00000 0.01915 0.01920 1.86093 A30 2.22472 -0.00023 0.00000 -0.00771 -0.00770 2.21702 A31 1.99896 0.00010 0.00000 -0.00073 -0.00079 1.99818 A32 1.90324 -0.00016 0.00000 -0.00083 -0.00095 1.90229 A33 1.86584 -0.00010 0.00000 -0.00137 -0.00138 1.86446 A34 1.54510 0.00013 0.00000 -0.00037 -0.00041 1.54469 A35 1.84173 0.00052 0.00000 0.01915 0.01919 1.86093 A36 2.22471 -0.00023 0.00000 -0.00767 -0.00767 2.21704 A37 1.90323 -0.00016 0.00000 -0.00081 -0.00093 1.90230 A38 1.99896 0.00010 0.00000 -0.00072 -0.00077 1.99819 A39 2.09898 0.00007 0.00000 0.00010 0.00010 2.09908 A40 2.06733 -0.00010 0.00000 0.00023 0.00022 2.06756 A41 2.09144 0.00001 0.00000 -0.00059 -0.00059 2.09086 A42 2.06734 -0.00010 0.00000 0.00021 0.00021 2.06755 A43 2.09897 0.00007 0.00000 0.00010 0.00011 2.09908 A44 2.09144 0.00001 0.00000 -0.00059 -0.00058 2.09086 A45 1.86739 -0.00004 0.00000 -0.00128 -0.00154 1.86584 A46 1.86739 -0.00004 0.00000 -0.00129 -0.00154 1.86584 A47 1.87481 0.00037 0.00000 -0.00174 -0.00201 1.87280 A48 1.91669 -0.00005 0.00000 -0.00021 -0.00017 1.91652 A49 1.91670 -0.00022 0.00000 0.00260 0.00273 1.91943 A50 1.91670 -0.00005 0.00000 -0.00022 -0.00018 1.91652 A51 1.91670 -0.00022 0.00000 0.00260 0.00273 1.91943 A52 1.92169 0.00017 0.00000 -0.00297 -0.00304 1.91865 A53 1.05970 -0.00017 0.00000 0.00542 0.00541 1.06511 A54 1.80707 0.00013 0.00000 0.01614 0.01608 1.82315 A55 1.80712 0.00013 0.00000 0.01610 0.01603 1.82316 D1 -1.21957 -0.00021 0.00000 -0.00305 -0.00307 -1.22264 D2 -3.00492 -0.00010 0.00000 -0.00763 -0.00762 -3.01255 D3 0.56916 0.00028 0.00000 -0.00010 -0.00011 0.56905 D4 0.96230 -0.00024 0.00000 -0.00311 -0.00314 0.95917 D5 -0.82305 -0.00013 0.00000 -0.00768 -0.00769 -0.83074 D6 2.75103 0.00025 0.00000 -0.00016 -0.00017 2.75086 D7 2.95969 -0.00023 0.00000 -0.00444 -0.00445 2.95524 D8 1.17434 -0.00012 0.00000 -0.00901 -0.00900 1.16533 D9 -1.53476 0.00026 0.00000 -0.00148 -0.00149 -1.53625 D10 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D11 2.16359 0.00001 0.00000 -0.00434 -0.00438 2.15921 D12 -2.08654 0.00000 0.00000 -0.00244 -0.00246 -2.08900 D13 -2.16346 -0.00001 0.00000 0.00418 0.00422 -2.15924 D14 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D15 2.03313 0.00000 0.00000 0.00182 0.00184 2.03496 D16 2.08668 0.00000 0.00000 0.00227 0.00229 2.08896 D17 -2.03298 0.00000 0.00000 -0.00200 -0.00201 -2.03499 D18 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D19 -1.77646 -0.00016 0.00000 -0.00618 -0.00613 -1.78258 D20 0.41649 -0.00011 0.00000 -0.00742 -0.00738 0.40912 D21 2.48790 -0.00013 0.00000 -0.00582 -0.00579 2.48211 D22 -2.90120 -0.00017 0.00000 -0.00750 -0.00752 -2.90872 D23 1.13199 0.00004 0.00000 0.00111 0.00110 1.13309 D24 -0.89264 0.00003 0.00000 -0.00641 -0.00640 -0.89904 D25 -0.86217 -0.00022 0.00000 -0.00923 -0.00925 -0.87143 D26 -3.11216 -0.00001 0.00000 -0.00062 -0.00064 -3.11280 D27 1.14639 -0.00002 0.00000 -0.00814 -0.00813 1.13826 D28 1.26239 -0.00010 0.00000 -0.00683 -0.00683 1.25556 D29 -0.98760 0.00011 0.00000 0.00178 0.00179 -0.98581 D30 -3.01223 0.00010 0.00000 -0.00574 -0.00571 -3.01794 D31 -0.60098 -0.00024 0.00000 0.00019 0.00020 -0.60078 D32 2.78133 -0.00014 0.00000 0.00152 0.00154 2.78286 D33 1.13930 -0.00022 0.00000 -0.00142 -0.00143 1.13787 D34 -1.76158 -0.00012 0.00000 -0.00008 -0.00009 -1.76168 D35 2.98818 0.00014 0.00000 0.00829 0.00829 2.99647 D36 0.08730 0.00024 0.00000 0.00963 0.00962 0.09692 D37 1.21951 0.00021 0.00000 0.00311 0.00312 1.22263 D38 -0.96237 0.00024 0.00000 0.00317 0.00320 -0.95917 D39 -2.95976 0.00023 0.00000 0.00450 0.00451 -2.95525 D40 3.00486 0.00010 0.00000 0.00767 0.00767 3.01253 D41 0.82298 0.00013 0.00000 0.00773 0.00774 0.83072 D42 -1.17441 0.00012 0.00000 0.00906 0.00906 -1.16535 D43 -0.56926 -0.00028 0.00000 0.00023 0.00024 -0.56902 D44 -2.75114 -0.00025 0.00000 0.00029 0.00031 -2.75083 D45 1.53466 -0.00026 0.00000 0.00162 0.00163 1.53628 D46 -1.13195 -0.00004 0.00000 -0.00115 -0.00114 -1.13309 D47 2.90125 0.00017 0.00000 0.00746 0.00747 2.90872 D48 0.89268 -0.00003 0.00000 0.00637 0.00636 0.89904 D49 3.11220 0.00001 0.00000 0.00058 0.00060 3.11280 D50 0.86221 0.00022 0.00000 0.00919 0.00921 0.87142 D51 -1.14635 0.00003 0.00000 0.00810 0.00810 -1.13826 D52 0.98764 -0.00012 0.00000 -0.00182 -0.00182 0.98582 D53 -1.26235 0.00010 0.00000 0.00679 0.00679 -1.25556 D54 3.01227 -0.00010 0.00000 0.00570 0.00568 3.01794 D55 -2.78131 0.00014 0.00000 -0.00156 -0.00157 -2.78288 D56 0.60101 0.00024 0.00000 -0.00026 -0.00027 0.60074 D57 1.76154 0.00012 0.00000 0.00014 0.00015 1.76169 D58 -1.13933 0.00022 0.00000 0.00144 0.00145 -1.13788 D59 -0.08732 -0.00024 0.00000 -0.00957 -0.00957 -0.09689 D60 -2.98819 -0.00014 0.00000 -0.00827 -0.00827 -2.99645 D61 -0.41660 0.00011 0.00000 0.00754 0.00750 -0.40910 D62 1.77636 0.00016 0.00000 0.00629 0.00624 1.78260 D63 -2.48800 0.00013 0.00000 0.00595 0.00592 -2.48208 D64 -0.45107 0.00014 0.00000 0.00790 0.00786 -0.44321 D65 1.26128 0.00019 0.00000 0.01883 0.01887 1.28015 D66 0.45112 -0.00014 0.00000 -0.00795 -0.00791 0.44321 D67 -1.26115 -0.00019 0.00000 -0.01896 -0.01899 -1.28014 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D69 1.77120 -0.00001 0.00000 -0.00522 -0.00523 1.76597 D70 -1.98325 -0.00048 0.00000 -0.02116 -0.02118 -2.00443 D71 -1.77119 0.00001 0.00000 0.00513 0.00514 -1.76604 D72 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D73 2.52876 -0.00047 0.00000 -0.01605 -0.01605 2.51271 D74 1.98322 0.00048 0.00000 0.02121 0.02122 2.00445 D75 -2.52875 0.00047 0.00000 0.01598 0.01598 -2.51277 D76 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D77 1.92344 -0.00005 0.00000 -0.01792 -0.01787 1.90557 D78 -2.69136 0.00039 0.00000 -0.00920 -0.00916 -2.70053 D79 -0.07547 -0.00013 0.00000 -0.02570 -0.02571 -0.10118 D80 -1.92343 0.00005 0.00000 0.01792 0.01786 -1.90557 D81 0.07549 0.00013 0.00000 0.02565 0.02566 0.10115 D82 2.69135 -0.00039 0.00000 0.00927 0.00924 2.70058 D83 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D84 2.90195 -0.00009 0.00000 -0.00121 -0.00121 2.90074 D85 -2.90194 0.00009 0.00000 0.00122 0.00122 -2.90071 D86 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 0.12072 0.00024 0.00000 0.04109 0.04111 0.16183 D88 2.20449 0.00037 0.00000 0.03968 0.03962 2.24411 D89 -1.96307 0.00041 0.00000 0.03753 0.03748 -1.92560 D90 -0.12072 -0.00024 0.00000 -0.04107 -0.04109 -0.16182 D91 -2.20450 -0.00037 0.00000 -0.03967 -0.03960 -2.24411 D92 1.96306 -0.00041 0.00000 -0.03751 -0.03746 1.92561 D93 0.48229 0.00016 0.00000 -0.00467 -0.00484 0.47745 D94 1.57564 0.00002 0.00000 0.00568 0.00569 1.58133 D95 -1.57567 -0.00002 0.00000 -0.00566 -0.00567 -1.58134 D96 -0.48232 -0.00016 0.00000 0.00469 0.00486 -0.47746 D97 2.59490 0.00007 0.00000 -0.00516 -0.00525 2.58965 D98 -2.59493 -0.00007 0.00000 0.00519 0.00528 -2.58965 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042494 0.001800 NO RMS Displacement 0.008527 0.001200 NO Predicted change in Energy=-1.044315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723683 -0.779042 1.437520 2 6 0 1.174042 -1.364431 0.115042 3 6 0 1.174044 1.364444 0.115214 4 6 0 0.723673 0.778894 1.437613 5 1 0 -0.258907 -1.184878 1.699097 6 1 0 1.410439 -1.141838 2.213619 7 1 0 -0.258927 1.184686 1.699226 8 1 0 1.410412 1.141605 2.213768 9 6 0 -0.738783 -0.694617 -1.001177 10 1 0 -0.457750 -1.343001 -1.813666 11 6 0 -0.738813 0.694698 -1.001112 12 1 0 -0.457756 1.343187 -1.813506 13 1 0 1.072848 2.443977 0.020462 14 1 0 1.072872 -2.443958 0.020179 15 6 0 2.118439 0.703651 -0.655659 16 1 0 2.686096 1.244124 -1.409550 17 6 0 2.118450 -0.703543 -0.655740 18 1 0 2.686118 -1.243921 -1.409692 19 8 0 -1.819174 -1.148018 -0.247860 20 8 0 -1.819201 1.147998 -0.247744 21 6 0 -2.424095 -0.000048 0.341894 22 1 0 -3.502671 -0.000048 0.135046 23 1 0 -2.250751 -0.000098 1.427259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514744 0.000000 3 C 2.558486 2.728875 0.000000 4 C 1.557936 2.558490 1.514741 0.000000 5 H 1.094810 2.143551 3.325820 2.211389 0.000000 6 H 1.097991 2.123548 3.277291 2.182440 1.747371 7 H 2.211389 3.325814 2.143551 1.094811 2.369564 8 H 2.182440 3.277307 2.123548 1.097992 2.909302 9 C 2.844851 2.313762 3.024064 3.202766 2.786057 10 H 3.504860 2.526484 3.703186 4.058203 3.521937 11 C 3.202769 3.024041 2.313820 2.844879 3.324792 12 H 4.058180 3.703142 2.526496 3.504850 4.332324 13 H 3.538054 3.810927 1.088399 2.214213 4.214259 14 H 2.214212 1.088399 3.810930 3.538055 2.485495 15 C 2.919781 2.400590 1.386641 2.516509 3.842290 16 H 4.006254 3.378646 2.150740 3.489109 4.923087 17 C 2.516508 1.386646 2.400592 2.919786 3.380646 18 H 3.489108 2.150746 3.378649 4.006259 4.282665 19 O 3.072909 3.022891 3.924747 3.608307 2.495282 20 O 3.608304 3.924718 3.022929 3.072926 3.415701 21 C 3.422825 3.854814 3.854844 3.422834 2.816711 22 H 4.490583 4.871713 4.871744 4.490592 3.791053 23 H 3.074755 3.913122 3.913139 3.074758 2.333461 6 7 8 9 10 6 H 0.000000 7 H 2.909312 0.000000 8 H 2.283443 1.747370 0.000000 9 C 3.892824 3.324789 4.280960 0.000000 10 H 4.444055 4.332337 5.087585 1.076810 0.000000 11 C 4.280963 2.786073 3.892858 1.389315 2.211664 12 H 5.087557 3.521923 4.444054 2.211674 2.686189 13 H 4.216868 2.485495 2.573075 3.765173 4.477495 14 H 2.573062 4.214255 4.216874 2.717620 2.630190 15 C 3.484229 3.380643 2.987761 3.199727 3.488053 16 H 4.521888 4.282661 3.842696 3.956675 4.091491 17 C 2.987742 3.842290 3.484246 2.878052 2.895947 18 H 3.842675 4.923087 4.521904 3.492644 3.171264 19 O 4.060704 3.415703 4.661782 1.392948 2.084045 20 O 4.661784 2.495294 4.060724 2.264993 3.242026 21 C 4.417091 2.816718 4.417095 2.264187 3.211926 22 H 5.455530 3.791059 5.455533 3.067981 3.856493 23 H 3.914875 2.333462 3.914869 2.943757 3.939776 11 12 13 14 15 11 C 0.000000 12 H 1.076808 0.000000 13 H 2.717666 2.630194 0.000000 14 H 3.765156 4.477465 4.887935 0.000000 15 C 2.878073 2.895927 2.139892 3.384879 0.000000 16 H 3.492663 3.171245 2.467216 4.271834 1.087519 17 C 3.199736 3.488031 3.384881 2.139894 1.407194 18 H 3.956682 4.091471 4.271835 2.467221 2.164223 19 O 2.264988 3.242038 4.619331 3.180446 4.370329 20 O 1.392940 2.084044 3.180478 4.619309 3.983572 21 C 2.264180 3.211934 4.278456 4.278431 4.703713 22 H 3.067969 3.856506 5.188618 5.188592 5.719902 23 H 2.943753 3.939772 4.358771 4.358761 4.891179 16 17 18 19 20 16 H 0.000000 17 C 2.164222 0.000000 18 H 2.488044 1.087519 0.000000 19 O 5.231570 3.983567 4.653676 0.000000 20 O 4.653680 4.370327 5.231567 2.296016 0.000000 21 C 5.543426 4.703710 5.543423 1.425333 1.425335 22 H 6.498813 5.719899 6.498810 2.073310 2.073309 23 H 5.828210 4.891179 5.828212 2.076054 2.076052 21 22 23 21 C 0.000000 22 H 1.098231 0.000000 23 H 1.099120 1.799199 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 -0.783014 0.778949 1.415782 2 6 0 -1.191415 1.364436 0.079794 3 6 0 -1.191455 -1.364439 0.079774 4 6 0 -0.783025 -0.778987 1.415766 5 1 0 0.190839 1.184753 1.708258 6 1 0 -1.493911 1.141700 2.169852 7 1 0 0.190826 -1.184812 1.708222 8 1 0 -1.493915 -1.141743 2.169842 9 6 0 0.755667 0.694673 -0.975565 10 1 0 0.500417 1.343117 -1.796470 11 6 0 0.755679 -0.694642 -0.975596 12 1 0 0.500385 -1.343071 -1.796498 13 1 0 -1.087333 -2.443967 -0.011813 14 1 0 -1.087290 2.443968 -0.011755 15 6 0 -2.111050 -0.703579 -0.720465 16 1 0 -2.654645 -1.243991 -1.491929 17 6 0 -2.111042 0.703615 -0.720449 18 1 0 -2.654633 1.244053 -1.491897 19 8 0 1.811758 1.148006 -0.188503 20 8 0 1.811753 -1.148010 -0.188547 21 6 0 2.397756 -0.000013 0.419963 22 1 0 3.482321 -0.000015 0.247248 23 1 0 2.190254 -0.000037 1.499318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107335 1.0157664 0.9512563 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9503441718 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000030 0.001966 0.000006 Ang= -0.23 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=329173426. 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) = -500.506561887 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.000004932 0.000013095 0.000024506 2 6 0.000354315 0.000045863 -0.000031032 3 6 0.000352034 -0.000044715 -0.000031807 4 6 -0.000005095 -0.000013435 0.000025241 5 1 -0.000011273 0.000091720 0.000073237 6 1 0.000021257 0.000002806 -0.000050052 7 1 -0.000010956 -0.000091758 0.000072777 8 1 0.000021203 -0.000002827 -0.000050143 9 6 -0.000275361 0.000224463 0.000036606 10 1 0.000049832 -0.000005492 0.000043108 11 6 -0.000271541 -0.000224681 0.000037684 12 1 0.000049011 0.000005476 0.000042324 13 1 -0.000033667 -0.000005110 0.000007661 14 1 -0.000034250 0.000005261 0.000007183 15 6 -0.000040941 0.000054670 0.000017241 16 1 0.000012039 0.000006419 0.000019271 17 6 -0.000043197 -0.000055243 0.000017484 18 1 0.000011898 -0.000006480 0.000019145 19 8 -0.000154389 0.000147067 0.000238459 20 8 -0.000155508 -0.000146797 0.000238673 21 6 -0.000100419 -0.000000065 -0.000601664 22 1 0.000076297 -0.000000183 -0.000028666 23 1 0.000193643 -0.000000056 -0.000127237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601664 RMS 0.000132087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315246 RMS 0.000060691 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 --- -0.04193 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01502 Eigenvalues --- 0.01802 0.01954 0.02286 0.02339 0.02499 Eigenvalues --- 0.02858 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04013 0.04246 0.04684 0.04968 0.05223 Eigenvalues --- 0.05225 0.05354 0.05432 0.06128 0.06358 Eigenvalues --- 0.08155 0.08266 0.08767 0.09272 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15397 0.16181 Eigenvalues --- 0.16857 0.18759 0.22851 0.23764 0.25383 Eigenvalues --- 0.25878 0.27428 0.28166 0.29660 0.30200 Eigenvalues --- 0.30797 0.31874 0.33137 0.33754 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38580 0.38711 Eigenvalues --- 0.40515 0.40812 0.43031 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56312 -0.56306 0.17257 -0.17256 -0.14682 D78 R17 D69 D71 D56 1 0.14682 0.13308 0.11265 -0.11263 0.10557 RFO step: Lambda0=2.240227824D-06 Lambda=-7.28340877D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192474 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86245 -0.00003 0.00000 0.00028 0.00028 2.86273 R2 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94367 R3 2.06889 0.00001 0.00000 0.00003 0.00003 2.06892 R4 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R5 4.37238 0.00023 0.00000 -0.00229 -0.00229 4.37009 R6 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R7 2.62038 -0.00007 0.00000 0.00037 0.00037 2.62075 R8 2.86245 -0.00003 0.00000 0.00030 0.00030 2.86274 R9 4.37249 0.00023 0.00000 -0.00265 -0.00265 4.36983 R10 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R11 2.62037 -0.00007 0.00000 0.00040 0.00040 2.62077 R12 2.06889 0.00001 0.00000 0.00003 0.00002 2.06892 R13 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07482 R14 4.40960 0.00002 0.00000 0.01336 0.01336 4.42297 R15 4.40960 0.00002 0.00000 0.01336 0.01336 4.42296 R16 2.03488 -0.00002 0.00000 0.00003 0.00003 2.03490 R17 2.62542 -0.00014 0.00000 0.00065 0.00065 2.62608 R18 2.63229 0.00000 0.00000 -0.00015 -0.00015 2.63214 R19 2.03487 -0.00002 0.00000 0.00004 0.00004 2.03491 R20 2.63228 0.00000 0.00000 -0.00010 -0.00010 2.63217 R21 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 R22 2.65921 0.00001 0.00000 -0.00052 -0.00052 2.65869 R23 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R24 2.69349 -0.00032 0.00000 -0.00107 -0.00107 2.69242 R25 2.69349 -0.00032 0.00000 -0.00108 -0.00108 2.69241 R26 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R27 2.07704 0.00005 0.00000 -0.00022 -0.00022 2.07682 A1 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A2 1.90941 0.00000 0.00000 0.00055 0.00055 1.90996 A3 1.87912 -0.00001 0.00000 -0.00018 -0.00018 1.87894 A4 1.95053 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A5 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A6 1.84418 0.00003 0.00000 0.00041 0.00041 1.84460 A7 1.63436 -0.00006 0.00000 0.00064 0.00064 1.63500 A8 2.01725 -0.00001 0.00000 -0.00035 -0.00035 2.01690 A9 2.09857 0.00002 0.00000 -0.00024 -0.00024 2.09833 A10 1.73984 -0.00002 0.00000 0.00042 0.00042 1.74026 A11 1.72837 0.00007 0.00000 0.00044 0.00044 1.72881 A12 2.08012 -0.00001 0.00000 -0.00007 -0.00007 2.08004 A13 1.63434 -0.00006 0.00000 0.00071 0.00071 1.63505 A14 2.01726 -0.00001 0.00000 -0.00037 -0.00037 2.01688 A15 2.09858 0.00002 0.00000 -0.00027 -0.00027 2.09830 A16 1.73983 -0.00002 0.00000 0.00043 0.00043 1.74026 A17 1.72834 0.00007 0.00000 0.00052 0.00052 1.72886 A18 2.08012 -0.00001 0.00000 -0.00009 -0.00009 2.08003 A19 1.96764 0.00000 0.00000 -0.00017 -0.00017 1.96747 A20 1.95053 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A21 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A22 1.90941 0.00000 0.00000 0.00054 0.00054 1.90996 A23 1.87912 -0.00001 0.00000 -0.00019 -0.00019 1.87893 A24 1.84418 0.00003 0.00000 0.00042 0.00042 1.84460 A25 2.15323 0.00002 0.00000 0.00159 0.00158 2.15481 A26 2.15323 0.00002 0.00000 0.00158 0.00157 2.15480 A27 1.54473 -0.00007 0.00000 -0.00019 -0.00019 1.54454 A28 1.86449 -0.00002 0.00000 -0.00008 -0.00008 1.86441 A29 1.86093 0.00010 0.00000 0.00229 0.00229 1.86323 A30 2.21702 0.00002 0.00000 -0.00093 -0.00093 2.21609 A31 1.99818 -0.00001 0.00000 0.00001 0.00001 1.99818 A32 1.90229 -0.00002 0.00000 -0.00018 -0.00018 1.90211 A33 1.86446 -0.00002 0.00000 0.00000 0.00000 1.86446 A34 1.54469 -0.00007 0.00000 -0.00006 -0.00006 1.54463 A35 1.86093 0.00010 0.00000 0.00232 0.00232 1.86324 A36 2.21704 0.00002 0.00000 -0.00099 -0.00099 2.21605 A37 1.90230 -0.00002 0.00000 -0.00022 -0.00022 1.90208 A38 1.99819 -0.00001 0.00000 -0.00003 -0.00004 1.99816 A39 2.09908 0.00000 0.00000 0.00007 0.00007 2.09915 A40 2.06756 -0.00002 0.00000 -0.00022 -0.00022 2.06734 A41 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A42 2.06755 -0.00002 0.00000 -0.00019 -0.00019 2.06735 A43 2.09908 0.00000 0.00000 0.00006 0.00006 2.09914 A44 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A45 1.86584 -0.00006 0.00000 0.00007 0.00007 1.86592 A46 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86592 A47 1.87280 0.00018 0.00000 0.00081 0.00081 1.87361 A48 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A49 1.91943 -0.00013 0.00000 -0.00123 -0.00123 1.91820 A50 1.91652 -0.00001 0.00000 0.00041 0.00041 1.91693 A51 1.91943 -0.00013 0.00000 -0.00122 -0.00122 1.91821 A52 1.91865 0.00011 0.00000 0.00083 0.00083 1.91948 A53 1.06511 -0.00005 0.00000 -0.00454 -0.00453 1.06058 A54 1.82315 0.00011 0.00000 -0.00022 -0.00022 1.82293 A55 1.82316 0.00011 0.00000 -0.00021 -0.00022 1.82294 D1 -1.22264 -0.00005 0.00000 0.00023 0.00023 -1.22241 D2 -3.01255 0.00001 0.00000 -0.00050 -0.00050 -3.01305 D3 0.56905 0.00000 0.00000 0.00109 0.00109 0.57014 D4 0.95917 -0.00006 0.00000 -0.00061 -0.00061 0.95856 D5 -0.83074 -0.00001 0.00000 -0.00134 -0.00135 -0.83209 D6 2.75086 -0.00002 0.00000 0.00025 0.00025 2.75111 D7 2.95524 -0.00003 0.00000 0.00006 0.00006 2.95530 D8 1.16533 0.00002 0.00000 -0.00067 -0.00067 1.16466 D9 -1.53625 0.00002 0.00000 0.00092 0.00092 -1.53533 D10 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00006 D11 2.15921 -0.00001 0.00000 -0.00001 -0.00001 2.15921 D12 -2.08900 0.00001 0.00000 0.00020 0.00020 -2.08879 D13 -2.15924 0.00001 0.00000 0.00015 0.00015 -2.15909 D14 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D15 2.03496 0.00003 0.00000 0.00028 0.00028 2.03524 D16 2.08896 -0.00001 0.00000 -0.00005 -0.00005 2.08892 D17 -2.03499 -0.00003 0.00000 -0.00013 -0.00013 -2.03512 D18 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D19 -1.78258 0.00005 0.00000 0.00496 0.00496 -1.77762 D20 0.40912 0.00004 0.00000 0.00451 0.00451 0.41363 D21 2.48211 0.00004 0.00000 0.00469 0.00469 2.48679 D22 -2.90872 0.00002 0.00000 -0.00111 -0.00111 -2.90983 D23 1.13309 0.00002 0.00000 -0.00004 -0.00004 1.13305 D24 -0.89904 0.00000 0.00000 -0.00091 -0.00091 -0.89995 D25 -0.87143 -0.00001 0.00000 -0.00127 -0.00127 -0.87269 D26 -3.11280 0.00000 0.00000 -0.00020 -0.00020 -3.11300 D27 1.13826 -0.00003 0.00000 -0.00106 -0.00106 1.13719 D28 1.25556 0.00000 0.00000 -0.00109 -0.00109 1.25447 D29 -0.98581 0.00001 0.00000 -0.00002 -0.00002 -0.98583 D30 -3.01794 -0.00002 0.00000 -0.00088 -0.00088 -3.01883 D31 -0.60078 0.00001 0.00000 -0.00116 -0.00116 -0.60194 D32 2.78286 0.00000 0.00000 -0.00177 -0.00177 2.78109 D33 1.13787 -0.00002 0.00000 -0.00019 -0.00019 1.13768 D34 -1.76168 -0.00003 0.00000 -0.00080 -0.00080 -1.76248 D35 2.99647 0.00000 0.00000 0.00056 0.00056 2.99703 D36 0.09692 -0.00001 0.00000 -0.00005 -0.00005 0.09688 D37 1.22263 0.00005 0.00000 -0.00024 -0.00024 1.22239 D38 -0.95917 0.00006 0.00000 0.00060 0.00060 -0.95857 D39 -2.95525 0.00003 0.00000 -0.00007 -0.00007 -2.95532 D40 3.01253 -0.00001 0.00000 0.00054 0.00054 3.01306 D41 0.83072 0.00001 0.00000 0.00138 0.00138 0.83210 D42 -1.16535 -0.00002 0.00000 0.00070 0.00070 -1.16465 D43 -0.56902 0.00000 0.00000 -0.00123 -0.00123 -0.57025 D44 -2.75083 0.00002 0.00000 -0.00039 -0.00039 -2.75121 D45 1.53628 -0.00002 0.00000 -0.00106 -0.00106 1.53522 D46 -1.13309 -0.00002 0.00000 0.00006 0.00006 -1.13303 D47 2.90872 -0.00002 0.00000 0.00113 0.00113 2.90985 D48 0.89904 0.00000 0.00000 0.00093 0.00093 0.89997 D49 3.11280 0.00000 0.00000 0.00022 0.00022 3.11302 D50 0.87142 0.00001 0.00000 0.00129 0.00129 0.87271 D51 -1.13826 0.00003 0.00000 0.00109 0.00109 -1.13717 D52 0.98582 -0.00001 0.00000 0.00003 0.00003 0.98584 D53 -1.25556 0.00000 0.00000 0.00110 0.00110 -1.25446 D54 3.01794 0.00002 0.00000 0.00090 0.00090 3.01884 D55 -2.78288 0.00000 0.00000 0.00183 0.00183 -2.78105 D56 0.60074 -0.00001 0.00000 0.00127 0.00127 0.60201 D57 1.76169 0.00003 0.00000 0.00074 0.00074 1.76243 D58 -1.13788 0.00002 0.00000 0.00018 0.00018 -1.13770 D59 -0.09689 0.00001 0.00000 -0.00007 -0.00007 -0.09696 D60 -2.99645 0.00000 0.00000 -0.00063 -0.00063 -2.99708 D61 -0.40910 -0.00004 0.00000 -0.00462 -0.00462 -0.41372 D62 1.78260 -0.00005 0.00000 -0.00506 -0.00507 1.77754 D63 -2.48208 -0.00004 0.00000 -0.00480 -0.00480 -2.48688 D64 -0.44321 -0.00004 0.00000 -0.00450 -0.00450 -0.44772 D65 1.28015 0.00002 0.00000 -0.00544 -0.00544 1.27471 D66 0.44321 0.00004 0.00000 0.00455 0.00455 0.44776 D67 -1.28014 -0.00002 0.00000 0.00549 0.00549 -1.27465 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.76597 -0.00010 0.00000 -0.00053 -0.00053 1.76544 D70 -2.00443 -0.00010 0.00000 -0.00259 -0.00259 -2.00703 D71 -1.76604 0.00010 0.00000 0.00074 0.00074 -1.76530 D72 -0.00007 0.00000 0.00000 0.00021 0.00021 0.00014 D73 2.51271 -0.00001 0.00000 -0.00186 -0.00186 2.51086 D74 2.00445 0.00010 0.00000 0.00254 0.00254 2.00699 D75 -2.51277 0.00001 0.00000 0.00201 0.00201 -2.51076 D76 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D77 1.90557 0.00008 0.00000 0.00286 0.00286 1.90844 D78 -2.70053 0.00005 0.00000 0.00378 0.00378 -2.69675 D79 -0.10118 0.00006 0.00000 0.00186 0.00186 -0.09932 D80 -1.90557 -0.00008 0.00000 -0.00287 -0.00287 -1.90844 D81 0.10115 -0.00006 0.00000 -0.00178 -0.00178 0.09937 D82 2.70058 -0.00005 0.00000 -0.00393 -0.00393 2.69665 D83 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D84 2.90074 0.00001 0.00000 0.00053 0.00053 2.90126 D85 -2.90071 -0.00001 0.00000 -0.00059 -0.00058 -2.90130 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.16183 -0.00007 0.00000 -0.00284 -0.00284 0.15899 D88 2.24411 0.00002 0.00000 -0.00165 -0.00165 2.24246 D89 -1.92560 0.00006 0.00000 -0.00116 -0.00115 -1.92675 D90 -0.16182 0.00007 0.00000 0.00281 0.00281 -0.15901 D91 -2.24411 -0.00002 0.00000 0.00163 0.00163 -2.24248 D92 1.92561 -0.00006 0.00000 0.00112 0.00112 1.92672 D93 0.47745 0.00003 0.00000 0.00217 0.00216 0.47961 D94 1.58133 0.00002 0.00000 -0.00265 -0.00264 1.57869 D95 -1.58134 -0.00002 0.00000 0.00266 0.00266 -1.57869 D96 -0.47746 -0.00004 0.00000 -0.00216 -0.00215 -0.47961 D97 2.58965 0.00001 0.00000 0.00240 0.00240 2.59205 D98 -2.58965 -0.00001 0.00000 -0.00241 -0.00241 -2.59206 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011975 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-2.521445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725750 -0.778950 1.438324 2 6 0 1.174068 -1.364156 0.114902 3 6 0 1.173969 1.364132 0.115018 4 6 0 0.725736 0.778771 1.438407 5 1 0 -0.256791 -1.183912 1.701498 6 1 0 1.413739 -1.142056 2.213122 7 1 0 -0.256797 1.183684 1.701679 8 1 0 1.413766 1.141809 2.213198 9 6 0 -0.738834 -0.694770 -0.998934 10 1 0 -0.457797 -1.342359 -1.812075 11 6 0 -0.738808 0.694889 -0.998835 12 1 0 -0.457851 1.342549 -1.811951 13 1 0 1.073004 2.443744 0.020820 14 1 0 1.073123 -2.443758 0.020564 15 6 0 2.118276 0.703514 -0.656489 16 1 0 2.685892 1.244232 -1.410223 17 6 0 2.118306 -0.703403 -0.656559 18 1 0 2.685946 -1.244020 -1.410349 19 8 0 -1.820451 -1.147881 -0.247346 20 8 0 -1.820457 1.147901 -0.247206 21 6 0 -2.427432 -0.000025 0.339140 22 1 0 -3.505246 -0.000018 0.128709 23 1 0 -2.256822 -0.000095 1.424822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514893 0.000000 3 C 2.558288 2.728288 0.000000 4 C 1.557721 2.558281 1.514899 0.000000 5 H 1.094825 2.144092 3.325134 2.210588 0.000000 6 H 1.097947 2.123511 3.277271 2.182454 1.747621 7 H 2.210585 3.325165 2.144096 1.094823 2.367595 8 H 2.182455 3.277219 2.123509 1.097945 2.908878 9 C 2.844700 2.312552 3.023041 3.202641 2.786388 10 H 3.504755 2.525212 3.701545 4.057779 3.522883 11 C 3.202636 3.023106 2.312416 2.844656 3.324760 12 H 4.057826 3.701644 2.525175 3.504789 4.332177 13 H 3.537748 3.810403 1.088407 2.214110 4.213422 14 H 2.214113 1.088407 3.810396 3.537746 2.486247 15 C 2.919772 2.400383 1.386851 2.516629 3.842320 16 H 4.006200 3.378655 2.150965 3.489063 4.923218 17 C 2.516635 1.386843 2.400376 2.919756 3.381184 18 H 3.489067 2.150953 3.378650 4.006184 4.283329 19 O 3.075831 3.024094 3.925311 3.610653 2.498865 20 O 3.610670 3.925396 3.023995 3.075816 3.417580 21 C 3.428920 3.857712 3.857621 3.428903 2.822994 22 H 4.497017 4.874120 4.874028 4.497002 3.798386 23 H 3.082618 3.917596 3.917528 3.082608 2.340533 6 7 8 9 10 6 H 0.000000 7 H 2.908836 0.000000 8 H 2.283865 1.747623 0.000000 9 C 3.892420 3.324794 4.280712 0.000000 10 H 4.443532 4.332177 5.086910 1.076824 0.000000 11 C 4.280712 2.786401 3.892360 1.389659 2.211494 12 H 5.086975 3.522961 4.443542 2.211474 2.684908 13 H 4.216664 2.486245 2.572485 3.764694 4.476319 14 H 2.572500 4.213451 4.216630 2.716895 2.629708 15 C 3.483844 3.381197 2.987229 3.199304 3.486708 16 H 4.521214 4.283343 3.841611 3.956973 4.090809 17 C 2.987290 3.842330 3.483775 2.877593 2.894787 18 H 3.841672 4.923231 4.521140 3.492857 3.170832 19 O 4.063733 3.417588 4.664453 1.392871 2.083992 20 O 4.664455 2.498893 4.063721 2.265047 3.241458 21 C 4.423872 2.823001 4.423876 2.263731 3.210770 22 H 5.463099 3.798395 5.463108 3.067132 3.854279 23 H 3.924094 2.340531 3.924118 2.943035 3.938992 11 12 13 14 15 11 C 0.000000 12 H 1.076828 0.000000 13 H 2.716772 2.629675 0.000000 14 H 3.764754 4.476395 4.887502 0.000000 15 C 2.877535 2.894803 2.140033 3.384682 0.000000 16 H 3.492791 3.170831 2.467412 4.271937 1.087510 17 C 3.199293 3.486751 3.384677 2.140032 1.406918 18 H 3.956975 4.090853 4.271935 2.467403 2.164126 19 O 2.265058 3.241436 4.619931 3.181799 4.371343 20 O 1.392886 2.083989 3.181692 4.620013 3.984798 21 C 2.263743 3.210755 4.280933 4.281029 4.706348 22 H 3.067154 3.854253 5.190760 5.190860 5.721495 23 H 2.943039 3.938996 4.362489 4.362564 4.895754 16 17 18 19 20 16 H 0.000000 17 C 2.164128 0.000000 18 H 2.488252 1.087511 0.000000 19 O 5.232745 3.984824 4.655044 0.000000 20 O 4.655005 4.371356 5.232767 2.295781 0.000000 21 C 5.545677 4.706367 5.545707 1.424768 1.424764 22 H 6.499744 5.721515 6.499777 2.073051 2.073052 23 H 5.832346 4.895767 5.832366 2.074603 2.074605 21 22 23 21 C 0.000000 22 H 1.098164 0.000000 23 H 1.099006 1.799575 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 -0.785807 0.778936 1.416013 2 6 0 -1.191678 1.364147 0.078965 3 6 0 -1.191563 -1.364141 0.079068 4 6 0 -0.785784 -0.778785 1.416087 5 1 0 0.187835 1.183903 1.710403 6 1 0 -1.498167 1.142032 2.168469 7 1 0 0.187853 -1.183693 1.710570 8 1 0 -1.498180 -1.141833 2.168531 9 6 0 0.755790 0.694781 -0.973278 10 1 0 0.500835 1.342372 -1.794968 11 6 0 0.755772 -0.694878 -0.973188 12 1 0 0.500904 -1.342535 -1.794858 13 1 0 -1.087636 -2.443753 -0.011867 14 1 0 -1.087783 2.443750 -0.012098 15 6 0 -2.110780 -0.703526 -0.722170 16 1 0 -2.654056 -1.244243 -1.493632 17 6 0 -2.110818 0.703392 -0.722232 18 1 0 -2.654124 1.244009 -1.493745 19 8 0 1.812875 1.147895 -0.187563 20 8 0 1.812894 -1.147887 -0.187436 21 6 0 2.400844 0.000039 0.417983 22 1 0 3.484824 0.000042 0.242046 23 1 0 2.195684 0.000102 1.497669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115187 1.0149622 0.9504984 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8942889301 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000247 -0.000008 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506564729 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000008911 -0.000001136 -0.000037147 2 6 0.000103704 0.000007092 0.000023245 3 6 0.000107993 -0.000007941 0.000024291 4 6 -0.000009110 0.000001329 -0.000038563 5 1 0.000008381 0.000012822 0.000046772 6 1 0.000011156 0.000000333 -0.000006872 7 1 0.000007758 -0.000012708 0.000047247 8 1 0.000011322 -0.000000244 -0.000006794 9 6 -0.000057565 0.000132630 -0.000026786 10 1 0.000019243 -0.000017649 0.000029063 11 6 -0.000063772 -0.000133214 -0.000028707 12 1 0.000020737 0.000017607 0.000030269 13 1 -0.000029758 -0.000005471 -0.000012408 14 1 -0.000028558 0.000005299 -0.000011734 15 6 -0.000029826 0.000052592 0.000004599 16 1 0.000005983 0.000004772 0.000008793 17 6 -0.000026511 -0.000052193 0.000003634 18 1 0.000006100 -0.000004635 0.000008948 19 8 0.000011345 -0.000058830 -0.000022908 20 8 0.000012541 0.000059112 -0.000022330 21 6 -0.000084561 0.000000190 -0.000008999 22 1 0.000003202 0.000000225 -0.000014105 23 1 0.000009108 0.000000020 0.000010492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133214 RMS 0.000038953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053890 RMS 0.000012637 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 --- -0.04030 0.00053 0.00090 0.00207 0.00372 Eigenvalues --- 0.00525 0.01372 0.01425 0.01478 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02499 Eigenvalues --- 0.02859 0.03064 0.03278 0.03282 0.03656 Eigenvalues --- 0.04010 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05425 0.06078 0.06359 Eigenvalues --- 0.08154 0.08257 0.08776 0.09273 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15398 0.16153 Eigenvalues --- 0.16858 0.18776 0.22887 0.23765 0.25385 Eigenvalues --- 0.25876 0.27423 0.28168 0.29652 0.30200 Eigenvalues --- 0.30796 0.31873 0.33140 0.33765 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38580 0.38711 Eigenvalues --- 0.40515 0.40818 0.43025 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.56620 -0.56504 -0.17040 0.16988 0.14322 D82 R17 D71 D69 D31 1 -0.14273 0.13251 -0.11613 0.11546 -0.10528 RFO step: Lambda0=2.417287352D-07 Lambda=-1.05623056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136972 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00001 0.00000 -0.00003 -0.00003 2.86270 R2 2.94367 -0.00001 0.00000 -0.00009 -0.00009 2.94357 R3 2.06892 0.00001 0.00000 0.00000 0.00000 2.06892 R4 2.07482 0.00000 0.00000 0.00002 0.00002 2.07483 R5 4.37009 0.00005 0.00000 -0.00263 -0.00263 4.36746 R6 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R7 2.62075 -0.00003 0.00000 0.00026 0.00026 2.62101 R8 2.86274 -0.00001 0.00000 -0.00010 -0.00010 2.86264 R9 4.36983 0.00005 0.00000 -0.00096 -0.00096 4.36888 R10 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05678 R11 2.62077 -0.00004 0.00000 0.00016 0.00016 2.62093 R12 2.06892 0.00001 0.00000 0.00002 0.00002 2.06893 R13 2.07482 0.00000 0.00000 0.00003 0.00003 2.07485 R14 4.42297 0.00002 0.00000 0.01112 0.01112 4.43409 R15 4.42296 0.00002 0.00000 0.01107 0.01107 4.43404 R16 2.03490 -0.00001 0.00000 0.00001 0.00001 2.03491 R17 2.62608 -0.00005 0.00000 0.00004 0.00004 2.62612 R18 2.63214 0.00001 0.00000 0.00011 0.00011 2.63226 R19 2.03491 -0.00001 0.00000 -0.00003 -0.00003 2.03488 R20 2.63217 0.00001 0.00000 -0.00006 -0.00006 2.63211 R21 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R22 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R23 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R24 2.69242 0.00003 0.00000 0.00029 0.00029 2.69271 R25 2.69241 0.00003 0.00000 0.00035 0.00035 2.69276 R26 2.07523 0.00000 0.00000 0.00003 0.00003 2.07526 R27 2.07682 0.00005 0.00000 0.00001 0.00001 2.07683 A1 1.96747 0.00000 0.00000 -0.00005 -0.00005 1.96742 A2 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A3 1.87894 -0.00001 0.00000 -0.00028 -0.00028 1.87866 A4 1.94966 -0.00001 0.00000 -0.00017 -0.00018 1.94948 A5 1.90782 0.00000 0.00000 -0.00010 -0.00010 1.90772 A6 1.84460 0.00000 0.00000 -0.00005 -0.00005 1.84455 A7 1.63500 0.00000 0.00000 0.00103 0.00103 1.63603 A8 2.01690 0.00000 0.00000 -0.00002 -0.00002 2.01687 A9 2.09833 0.00000 0.00000 -0.00044 -0.00045 2.09788 A10 1.74026 -0.00001 0.00000 -0.00048 -0.00048 1.73978 A11 1.72881 0.00000 0.00000 0.00021 0.00021 1.72901 A12 2.08004 0.00000 0.00000 0.00013 0.00013 2.08017 A13 1.63505 0.00000 0.00000 0.00066 0.00066 1.63571 A14 2.01688 0.00000 0.00000 0.00006 0.00006 2.01694 A15 2.09830 0.00000 0.00000 -0.00027 -0.00027 2.09804 A16 1.74026 -0.00001 0.00000 -0.00049 -0.00049 1.73977 A17 1.72886 0.00000 0.00000 -0.00013 -0.00013 1.72873 A18 2.08003 0.00000 0.00000 0.00019 0.00019 2.08023 A19 1.96747 0.00000 0.00000 -0.00007 -0.00007 1.96740 A20 1.94966 -0.00001 0.00000 -0.00016 -0.00016 1.94949 A21 1.90782 0.00000 0.00000 -0.00011 -0.00011 1.90771 A22 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A23 1.87893 -0.00001 0.00000 -0.00022 -0.00022 1.87871 A24 1.84460 0.00000 0.00000 -0.00009 -0.00009 1.84451 A25 2.15481 0.00001 0.00000 0.00036 0.00036 2.15517 A26 2.15480 0.00001 0.00000 0.00046 0.00046 2.15526 A27 1.54454 -0.00002 0.00000 -0.00013 -0.00013 1.54441 A28 1.86441 0.00000 0.00000 0.00025 0.00025 1.86466 A29 1.86323 0.00000 0.00000 0.00066 0.00066 1.86389 A30 2.21609 0.00001 0.00000 -0.00019 -0.00019 2.21590 A31 1.99818 -0.00002 0.00000 -0.00028 -0.00028 1.99790 A32 1.90211 0.00002 0.00000 0.00001 0.00001 1.90212 A33 1.86446 0.00000 0.00000 -0.00012 -0.00012 1.86434 A34 1.54463 -0.00002 0.00000 -0.00068 -0.00068 1.54394 A35 1.86324 0.00000 0.00000 0.00057 0.00057 1.86381 A36 2.21605 0.00001 0.00000 0.00009 0.00009 2.21614 A37 1.90208 0.00002 0.00000 0.00019 0.00019 1.90227 A38 1.99816 -0.00002 0.00000 -0.00010 -0.00010 1.99806 A39 2.09915 0.00000 0.00000 0.00003 0.00003 2.09917 A40 2.06734 0.00000 0.00000 -0.00006 -0.00006 2.06727 A41 2.09112 0.00001 0.00000 0.00009 0.00009 2.09121 A42 2.06735 0.00000 0.00000 -0.00019 -0.00019 2.06717 A43 2.09914 0.00000 0.00000 0.00008 0.00008 2.09922 A44 2.09112 0.00001 0.00000 0.00011 0.00011 2.09122 A45 1.86592 -0.00001 0.00000 0.00011 0.00011 1.86603 A46 1.86592 -0.00001 0.00000 0.00008 0.00008 1.86600 A47 1.87361 0.00000 0.00000 0.00003 0.00003 1.87364 A48 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A49 1.91820 -0.00001 0.00000 -0.00003 -0.00003 1.91817 A50 1.91693 0.00000 0.00000 -0.00005 -0.00005 1.91688 A51 1.91821 -0.00001 0.00000 -0.00009 -0.00009 1.91812 A52 1.91948 0.00002 0.00000 0.00014 0.00014 1.91962 A53 1.06058 -0.00001 0.00000 -0.00313 -0.00313 1.05745 A54 1.82293 0.00001 0.00000 -0.00101 -0.00102 1.82191 A55 1.82294 0.00001 0.00000 -0.00110 -0.00110 1.82183 D1 -1.22241 0.00000 0.00000 0.00053 0.00053 -1.22188 D2 -3.01305 0.00001 0.00000 0.00055 0.00055 -3.01250 D3 0.57014 0.00000 0.00000 0.00131 0.00131 0.57146 D4 0.95856 0.00000 0.00000 0.00075 0.00075 0.95931 D5 -0.83209 0.00001 0.00000 0.00078 0.00077 -0.83131 D6 2.75111 0.00000 0.00000 0.00154 0.00154 2.75264 D7 2.95530 0.00000 0.00000 0.00087 0.00087 2.95617 D8 1.16466 0.00001 0.00000 0.00090 0.00090 1.16556 D9 -1.53533 0.00000 0.00000 0.00166 0.00166 -1.53367 D10 0.00006 0.00000 0.00000 -0.00039 -0.00039 -0.00033 D11 2.15921 0.00001 0.00000 0.00028 0.00028 2.15949 D12 -2.08879 0.00001 0.00000 0.00001 0.00001 -2.08879 D13 -2.15909 -0.00001 0.00000 -0.00107 -0.00107 -2.16016 D14 0.00006 0.00000 0.00000 -0.00040 -0.00040 -0.00034 D15 2.03524 0.00000 0.00000 -0.00067 -0.00067 2.03457 D16 2.08892 -0.00001 0.00000 -0.00084 -0.00084 2.08807 D17 -2.03512 0.00000 0.00000 -0.00018 -0.00018 -2.03530 D18 0.00006 0.00000 0.00000 -0.00045 -0.00045 -0.00039 D19 -1.77762 0.00001 0.00000 0.00374 0.00374 -1.77388 D20 0.41363 0.00001 0.00000 0.00403 0.00404 0.41767 D21 2.48679 0.00001 0.00000 0.00379 0.00379 2.49058 D22 -2.90983 0.00001 0.00000 -0.00052 -0.00052 -2.91035 D23 1.13305 0.00000 0.00000 -0.00032 -0.00032 1.13272 D24 -0.89995 -0.00002 0.00000 -0.00078 -0.00078 -0.90073 D25 -0.87269 0.00001 0.00000 -0.00039 -0.00039 -0.87308 D26 -3.11300 0.00000 0.00000 -0.00019 -0.00019 -3.11319 D27 1.13719 -0.00002 0.00000 -0.00065 -0.00065 1.13654 D28 1.25447 0.00000 0.00000 -0.00033 -0.00033 1.25414 D29 -0.98583 0.00000 0.00000 -0.00013 -0.00013 -0.98597 D30 -3.01883 -0.00002 0.00000 -0.00059 -0.00059 -3.01942 D31 -0.60194 0.00000 0.00000 -0.00125 -0.00125 -0.60318 D32 2.78109 0.00000 0.00000 -0.00127 -0.00127 2.77982 D33 1.13768 0.00000 0.00000 -0.00001 -0.00001 1.13767 D34 -1.76248 0.00000 0.00000 -0.00004 -0.00004 -1.76251 D35 2.99703 -0.00001 0.00000 -0.00041 -0.00041 2.99662 D36 0.09688 -0.00001 0.00000 -0.00044 -0.00044 0.09644 D37 1.22239 0.00000 0.00000 -0.00039 -0.00039 1.22200 D38 -0.95857 0.00000 0.00000 -0.00061 -0.00061 -0.95918 D39 -2.95532 0.00000 0.00000 -0.00072 -0.00072 -2.95604 D40 3.01306 -0.00001 0.00000 -0.00060 -0.00060 3.01246 D41 0.83210 -0.00001 0.00000 -0.00082 -0.00082 0.83128 D42 -1.16465 -0.00001 0.00000 -0.00093 -0.00093 -1.16558 D43 -0.57025 0.00000 0.00000 -0.00059 -0.00059 -0.57084 D44 -2.75121 0.00000 0.00000 -0.00081 -0.00081 -2.75203 D45 1.53522 0.00000 0.00000 -0.00092 -0.00092 1.53430 D46 -1.13303 0.00000 0.00000 0.00020 0.00020 -1.13282 D47 2.90985 -0.00001 0.00000 0.00039 0.00039 2.91024 D48 0.89997 0.00002 0.00000 0.00065 0.00065 0.90061 D49 3.11302 0.00000 0.00000 0.00007 0.00007 3.11309 D50 0.87271 -0.00001 0.00000 0.00026 0.00026 0.87297 D51 -1.13717 0.00002 0.00000 0.00052 0.00052 -1.13666 D52 0.98584 0.00000 0.00000 0.00006 0.00006 0.98590 D53 -1.25446 0.00000 0.00000 0.00024 0.00024 -1.25422 D54 3.01884 0.00002 0.00000 0.00050 0.00050 3.01934 D55 -2.78105 0.00000 0.00000 0.00098 0.00098 -2.78006 D56 0.60201 0.00000 0.00000 0.00073 0.00073 0.60274 D57 1.76243 0.00000 0.00000 0.00035 0.00035 1.76278 D58 -1.13770 0.00000 0.00000 0.00010 0.00010 -1.13760 D59 -0.09696 0.00001 0.00000 0.00096 0.00096 -0.09600 D60 -2.99708 0.00001 0.00000 0.00070 0.00070 -2.99638 D61 -0.41372 -0.00001 0.00000 -0.00342 -0.00342 -0.41714 D62 1.77754 -0.00001 0.00000 -0.00315 -0.00315 1.77438 D63 -2.48688 -0.00001 0.00000 -0.00315 -0.00315 -2.49003 D64 -0.44772 -0.00001 0.00000 -0.00381 -0.00381 -0.45152 D65 1.27471 -0.00001 0.00000 -0.00510 -0.00510 1.26961 D66 0.44776 0.00001 0.00000 0.00353 0.00353 0.45129 D67 -1.27465 0.00001 0.00000 0.00468 0.00467 -1.26998 D68 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D69 1.76544 -0.00002 0.00000 -0.00095 -0.00095 1.76449 D70 -2.00703 -0.00001 0.00000 -0.00068 -0.00068 -2.00771 D71 -1.76530 0.00002 0.00000 0.00007 0.00007 -1.76523 D72 0.00014 0.00000 0.00000 -0.00090 -0.00090 -0.00076 D73 2.51086 0.00001 0.00000 -0.00063 -0.00063 2.51023 D74 2.00699 0.00001 0.00000 0.00093 0.00093 2.00792 D75 -2.51076 -0.00001 0.00000 -0.00004 -0.00004 -2.51080 D76 -0.00004 0.00000 0.00000 0.00023 0.00023 0.00019 D77 1.90844 0.00001 0.00000 0.00184 0.00184 1.91027 D78 -2.69675 -0.00002 0.00000 0.00191 0.00191 -2.69484 D79 -0.09932 0.00000 0.00000 0.00119 0.00119 -0.09812 D80 -1.90844 -0.00001 0.00000 -0.00181 -0.00181 -1.91025 D81 0.09937 0.00000 0.00000 -0.00156 -0.00156 0.09782 D82 2.69665 0.00002 0.00000 -0.00127 -0.00127 2.69539 D83 -0.00003 0.00000 0.00000 0.00022 0.00022 0.00019 D84 2.90126 0.00000 0.00000 0.00025 0.00025 2.90151 D85 -2.90130 0.00000 0.00000 -0.00002 -0.00002 -2.90132 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.15899 0.00000 0.00000 -0.00214 -0.00214 0.15684 D88 2.24246 0.00000 0.00000 -0.00218 -0.00218 2.24028 D89 -1.92675 0.00002 0.00000 -0.00203 -0.00203 -1.92878 D90 -0.15901 0.00000 0.00000 0.00228 0.00228 -0.15673 D91 -2.24248 0.00000 0.00000 0.00229 0.00229 -2.24018 D92 1.92672 -0.00002 0.00000 0.00221 0.00221 1.92893 D93 0.47961 0.00000 0.00000 0.00178 0.00177 0.48138 D94 1.57869 -0.00001 0.00000 -0.00183 -0.00183 1.57686 D95 -1.57869 0.00001 0.00000 0.00181 0.00181 -1.57688 D96 -0.47961 0.00000 0.00000 -0.00179 -0.00179 -0.48139 D97 2.59205 0.00000 0.00000 0.00184 0.00184 2.59388 D98 -2.59206 0.00000 0.00000 -0.00176 -0.00176 -2.59382 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009117 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-4.072735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727023 -0.778848 1.438814 2 6 0 1.173484 -1.363954 0.114739 3 6 0 1.173876 1.364099 0.115108 4 6 0 0.726999 0.778823 1.438929 5 1 0 -0.255032 -1.183640 1.704049 6 1 0 1.416486 -1.141864 2.212355 7 1 0 -0.255163 1.183560 1.703887 8 1 0 1.416158 1.141739 2.212796 9 6 0 -0.738478 -0.694858 -0.997992 10 1 0 -0.457420 -1.342312 -1.811237 11 6 0 -0.738696 0.694823 -0.998026 12 1 0 -0.457279 1.342517 -1.810932 13 1 0 1.072311 2.443628 0.020694 14 1 0 1.071920 -2.443484 0.020303 15 6 0 2.117982 0.703477 -0.656794 16 1 0 2.685563 1.244266 -1.410502 17 6 0 2.117899 -0.703404 -0.656927 18 1 0 2.685411 -1.244130 -1.410727 19 8 0 -1.820578 -1.148124 -0.247081 20 8 0 -1.820676 1.147957 -0.247011 21 6 0 -2.429315 -0.000143 0.337716 22 1 0 -3.506542 -0.000163 0.124212 23 1 0 -2.261647 -0.000143 1.423861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514877 0.000000 3 C 2.558143 2.728054 0.000000 4 C 1.557670 2.558187 1.514843 0.000000 5 H 1.094823 2.144546 3.325280 2.210415 0.000000 6 H 1.097955 2.123291 3.276760 2.182342 1.747596 7 H 2.210429 3.325094 2.144520 1.094832 2.367200 8 H 2.182340 3.277077 2.123309 1.097961 2.908451 9 C 2.844780 2.311160 3.022481 3.202802 2.788128 10 H 3.504745 2.523827 3.700891 4.057788 3.524682 11 C 3.202847 3.022126 2.311910 2.845008 3.326224 12 H 4.057537 3.700349 2.524036 3.504549 4.333298 13 H 3.537603 3.810087 1.088399 2.214093 4.213383 14 H 2.214078 1.088402 3.810128 3.537617 2.486566 15 C 2.919525 2.400336 1.386935 2.516458 3.842653 16 H 4.005930 3.378692 2.151056 3.488821 4.923643 17 C 2.516418 1.386981 2.400372 2.919625 3.381662 18 H 3.488790 2.151122 3.378723 4.006027 4.283887 19 O 3.077154 3.023558 3.925455 3.611911 2.501821 20 O 3.611836 3.924992 3.024102 3.077224 3.419682 21 C 3.432385 3.858738 3.859235 3.432459 2.827550 22 H 4.500845 4.874696 4.875203 4.500908 3.803791 23 H 3.088487 3.920957 3.921328 3.088531 2.346417 6 7 8 9 10 6 H 0.000000 7 H 2.908702 0.000000 8 H 2.283602 1.747584 0.000000 9 C 3.892301 3.325988 4.280736 0.000000 10 H 4.443085 4.333248 5.086615 1.076828 0.000000 11 C 4.280744 2.788010 3.892622 1.389680 2.211413 12 H 5.086254 3.524212 4.443024 2.211524 2.684830 13 H 4.216347 2.486583 2.572637 3.763877 4.475421 14 H 2.572554 4.213200 4.216557 2.715172 2.627927 15 C 3.482727 3.381584 2.986499 3.198612 3.485784 16 H 4.519875 4.283803 3.840598 3.956567 4.090150 17 C 2.986135 3.842590 3.483145 2.876680 2.893598 18 H 3.840228 4.923563 4.520320 3.492143 3.169769 19 O 4.065396 3.419583 4.665932 1.392932 2.083865 20 O 4.665938 2.501620 4.065438 2.265191 3.241406 21 C 4.428090 2.827457 4.428034 2.263995 3.210574 22 H 5.468092 3.803688 5.468007 3.066614 3.852853 23 H 3.931146 2.346390 3.930975 2.944154 3.939862 11 12 13 14 15 11 C 0.000000 12 H 1.076810 0.000000 13 H 2.715852 2.628106 0.000000 14 H 3.763548 4.475006 4.887112 0.000000 15 C 2.876999 2.893506 2.140220 3.384682 0.000000 16 H 3.492503 3.169771 2.467666 4.272066 1.087510 17 C 3.198675 3.485550 3.384706 2.140232 1.406881 18 H 3.956560 4.089915 4.272074 2.467721 2.164154 19 O 2.265136 3.241529 4.619652 3.180566 4.371332 20 O 1.392852 2.083880 3.181164 4.619201 3.984785 21 C 2.263929 3.210662 4.281811 4.281275 4.707658 22 H 3.066495 3.852996 5.191216 5.190658 5.721919 23 H 2.944129 3.939844 4.365337 4.364924 4.899526 16 17 18 19 20 16 H 0.000000 17 C 2.164148 0.000000 18 H 2.488396 1.087506 0.000000 19 O 5.232818 3.984640 4.654807 0.000000 20 O 4.655017 4.371264 5.232699 2.296081 0.000000 21 C 5.546783 4.707552 5.546618 1.424923 1.424949 22 H 6.499701 5.721806 6.499521 2.073197 2.073193 23 H 5.835843 4.899457 5.835732 2.074716 2.074705 21 22 23 21 C 0.000000 22 H 1.098182 0.000000 23 H 1.099010 1.799681 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 -0.787461 0.778425 1.416422 2 6 0 -1.191031 1.364011 0.078860 3 6 0 -1.191660 -1.364042 0.078306 4 6 0 -0.787570 -0.779245 1.416018 5 1 0 0.185583 1.183038 1.713259 6 1 0 -1.501430 1.141249 2.167495 7 1 0 0.185523 -1.184162 1.712311 8 1 0 -1.501306 -1.142353 2.167185 9 6 0 0.755695 0.695104 -0.971988 10 1 0 0.501008 1.342854 -1.793641 11 6 0 0.755799 -0.694577 -0.972478 12 1 0 0.500634 -1.341976 -1.794236 13 1 0 -1.087199 -2.443549 -0.013151 14 1 0 -1.086392 2.443563 -0.011899 15 6 0 -2.110382 -0.703077 -0.723358 16 1 0 -2.653458 -1.243564 -1.495123 17 6 0 -2.110178 0.703804 -0.723020 18 1 0 -2.653092 1.244832 -1.494512 19 8 0 1.813106 1.148020 -0.186491 20 8 0 1.813012 -1.148060 -0.187183 21 6 0 2.402613 -0.000210 0.417210 22 1 0 3.486153 -0.000221 0.238484 23 1 0 2.200078 -0.000553 1.497397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116322 1.0146851 0.9502316 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8570037051 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 0.000164 0.000039 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506565008 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 0.000007827 -0.000007116 0.000008750 2 6 -0.000004679 0.000013406 -0.000002611 3 6 -0.000027299 -0.000007665 -0.000008952 4 6 0.000008395 0.000005568 0.000015881 5 1 -0.000013553 -0.000005947 -0.000007517 6 1 -0.000003775 0.000000997 0.000001369 7 1 -0.000010234 0.000005338 -0.000009566 8 1 -0.000004162 -0.000001449 0.000000596 9 6 -0.000010464 -0.000037453 0.000011593 10 1 0.000000839 -0.000001339 0.000000935 11 6 0.000023268 0.000039672 0.000022292 12 1 -0.000007327 0.000001439 -0.000005929 13 1 0.000007423 0.000001105 -0.000000900 14 1 0.000001299 -0.000000005 -0.000004728 15 6 0.000013562 -0.000016933 -0.000005010 16 1 -0.000000286 -0.000001426 -0.000000887 17 6 -0.000005212 0.000014281 -0.000000911 18 1 -0.000001072 0.000000764 -0.000001762 19 8 -0.000014954 0.000054230 0.000020266 20 8 -0.000022232 -0.000055240 0.000018051 21 6 0.000048240 -0.000001037 -0.000039898 22 1 0.000000716 -0.000001253 -0.000004070 23 1 0.000013678 0.000000062 -0.000006991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055240 RMS 0.000016578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047118 RMS 0.000006675 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 --- -0.04004 0.00052 0.00108 0.00207 0.00373 Eigenvalues --- 0.00541 0.01372 0.01428 0.01474 0.01480 Eigenvalues --- 0.01780 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02858 0.03064 0.03281 0.03283 0.03656 Eigenvalues --- 0.04016 0.04246 0.04684 0.04934 0.05223 Eigenvalues --- 0.05231 0.05355 0.05419 0.06065 0.06359 Eigenvalues --- 0.08154 0.08262 0.08778 0.09276 0.11103 Eigenvalues --- 0.11644 0.12034 0.12652 0.15399 0.16157 Eigenvalues --- 0.16859 0.18781 0.22887 0.23765 0.25386 Eigenvalues --- 0.25875 0.27420 0.28170 0.29651 0.30200 Eigenvalues --- 0.30796 0.31874 0.33141 0.33768 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38711 Eigenvalues --- 0.40515 0.40819 0.43025 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.56666 -0.56473 -0.17021 0.16948 0.14732 D82 R17 D71 D69 D31 1 -0.14661 0.13242 -0.11578 0.11493 -0.10597 RFO step: Lambda0=1.622254434D-08 Lambda=-1.20655330D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041825 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86270 0.00000 0.00000 -0.00008 -0.00008 2.86262 R2 2.94357 0.00000 0.00000 0.00004 0.00004 2.94361 R3 2.06892 0.00000 0.00000 0.00005 0.00005 2.06896 R4 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R5 4.36746 -0.00001 0.00000 0.00253 0.00253 4.36999 R6 2.05678 0.00000 0.00000 -0.00001 -0.00001 2.05678 R7 2.62101 0.00000 0.00000 -0.00018 -0.00018 2.62083 R8 2.86264 0.00000 0.00000 0.00012 0.00012 2.86276 R9 4.36888 -0.00001 0.00000 -0.00186 -0.00186 4.36702 R10 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R11 2.62093 0.00001 0.00000 0.00009 0.00009 2.62101 R12 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 R13 2.07485 0.00000 0.00000 -0.00003 -0.00003 2.07482 R14 4.43409 -0.00001 0.00000 -0.00252 -0.00252 4.43156 R15 4.43404 0.00000 0.00000 -0.00234 -0.00234 4.43169 R16 2.03491 0.00000 0.00000 -0.00006 -0.00006 2.03485 R17 2.62612 0.00001 0.00000 0.00001 0.00001 2.62613 R18 2.63226 -0.00002 0.00000 -0.00027 -0.00027 2.63199 R19 2.03488 0.00000 0.00000 0.00005 0.00005 2.03493 R20 2.63211 -0.00001 0.00000 0.00020 0.00020 2.63231 R21 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05508 R22 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R23 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R24 2.69271 -0.00005 0.00000 -0.00012 -0.00012 2.69260 R25 2.69276 -0.00005 0.00000 -0.00027 -0.00027 2.69249 R26 2.07526 0.00000 0.00000 -0.00001 -0.00001 2.07525 R27 2.07683 -0.00001 0.00000 0.00000 0.00000 2.07683 A1 1.96742 0.00000 0.00000 -0.00004 -0.00004 1.96739 A2 1.91060 -0.00001 0.00000 -0.00010 -0.00010 1.91050 A3 1.87866 0.00000 0.00000 0.00015 0.00015 1.87880 A4 1.94948 0.00000 0.00000 0.00004 0.00004 1.94953 A5 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A6 1.84455 0.00000 0.00000 -0.00004 -0.00004 1.84451 A7 1.63603 0.00000 0.00000 -0.00062 -0.00062 1.63541 A8 2.01687 0.00000 0.00000 0.00012 0.00012 2.01699 A9 2.09788 0.00000 0.00000 0.00033 0.00033 2.09822 A10 1.73978 0.00000 0.00000 0.00001 0.00001 1.73979 A11 1.72901 0.00000 0.00000 -0.00046 -0.00046 1.72855 A12 2.08017 0.00000 0.00000 0.00003 0.00003 2.08021 A13 1.63571 0.00000 0.00000 0.00036 0.00036 1.63607 A14 2.01694 0.00000 0.00000 -0.00010 -0.00010 2.01684 A15 2.09804 0.00000 0.00000 -0.00014 -0.00014 2.09790 A16 1.73977 0.00000 0.00000 0.00004 0.00004 1.73980 A17 1.72873 0.00000 0.00000 0.00042 0.00042 1.72914 A18 2.08023 0.00000 0.00000 -0.00012 -0.00012 2.08010 A19 1.96740 0.00000 0.00000 0.00002 0.00002 1.96743 A20 1.94949 0.00000 0.00000 0.00001 0.00001 1.94950 A21 1.90771 0.00000 0.00000 0.00002 0.00002 1.90773 A22 1.91060 -0.00001 0.00000 -0.00008 -0.00008 1.91052 A23 1.87871 0.00000 0.00000 -0.00003 -0.00003 1.87868 A24 1.84451 0.00000 0.00000 0.00007 0.00007 1.84458 A25 2.15517 -0.00001 0.00000 -0.00002 -0.00002 2.15515 A26 2.15526 -0.00001 0.00000 -0.00031 -0.00031 2.15495 A27 1.54441 0.00000 0.00000 -0.00076 -0.00076 1.54365 A28 1.86466 0.00000 0.00000 -0.00051 -0.00051 1.86415 A29 1.86389 0.00001 0.00000 -0.00009 -0.00009 1.86380 A30 2.21590 0.00000 0.00000 0.00044 0.00044 2.21634 A31 1.99790 0.00000 0.00000 0.00024 0.00024 1.99814 A32 1.90212 -0.00001 0.00000 0.00018 0.00018 1.90230 A33 1.86434 0.00000 0.00000 0.00046 0.00046 1.86481 A34 1.54394 0.00000 0.00000 0.00069 0.00069 1.54463 A35 1.86381 0.00001 0.00000 0.00014 0.00014 1.86396 A36 2.21614 0.00000 0.00000 -0.00028 -0.00028 2.21585 A37 1.90227 -0.00001 0.00000 -0.00029 -0.00029 1.90198 A38 1.99806 0.00001 0.00000 -0.00024 -0.00024 1.99782 A39 2.09917 0.00000 0.00000 0.00006 0.00006 2.09924 A40 2.06727 0.00000 0.00000 -0.00015 -0.00015 2.06712 A41 2.09121 0.00000 0.00000 0.00002 0.00002 2.09123 A42 2.06717 0.00000 0.00000 0.00018 0.00018 2.06734 A43 2.09922 0.00000 0.00000 -0.00008 -0.00008 2.09914 A44 2.09122 0.00000 0.00000 -0.00003 -0.00003 2.09119 A45 1.86603 0.00000 0.00000 -0.00006 -0.00006 1.86597 A46 1.86600 0.00001 0.00000 0.00002 0.00002 1.86602 A47 1.87364 0.00001 0.00000 0.00001 0.00001 1.87365 A48 1.91692 0.00000 0.00000 -0.00006 -0.00006 1.91686 A49 1.91817 0.00000 0.00000 -0.00009 -0.00009 1.91807 A50 1.91688 0.00000 0.00000 0.00006 0.00006 1.91694 A51 1.91812 0.00000 0.00000 0.00005 0.00005 1.91817 A52 1.91962 0.00000 0.00000 0.00002 0.00002 1.91964 A53 1.05745 0.00001 0.00000 0.00068 0.00068 1.05813 A54 1.82191 0.00000 0.00000 0.00036 0.00036 1.82226 A55 1.82183 0.00000 0.00000 0.00059 0.00059 1.82243 D1 -1.22188 0.00000 0.00000 -0.00027 -0.00027 -1.22216 D2 -3.01250 0.00000 0.00000 0.00000 0.00000 -3.01250 D3 0.57146 0.00000 0.00000 -0.00113 -0.00113 0.57032 D4 0.95931 0.00000 0.00000 -0.00032 -0.00032 0.95898 D5 -0.83131 0.00000 0.00000 -0.00004 -0.00004 -0.83136 D6 2.75264 0.00000 0.00000 -0.00118 -0.00118 2.75146 D7 2.95617 0.00000 0.00000 -0.00034 -0.00034 2.95583 D8 1.16556 0.00000 0.00000 -0.00007 -0.00007 1.16549 D9 -1.53367 0.00000 0.00000 -0.00120 -0.00120 -1.53488 D10 -0.00033 0.00000 0.00000 0.00103 0.00103 0.00070 D11 2.15949 -0.00001 0.00000 0.00095 0.00095 2.16043 D12 -2.08879 0.00000 0.00000 0.00105 0.00105 -2.08774 D13 -2.16016 0.00001 0.00000 0.00116 0.00116 -2.15900 D14 -0.00034 0.00000 0.00000 0.00107 0.00107 0.00073 D15 2.03457 0.00000 0.00000 0.00118 0.00118 2.03574 D16 2.08807 0.00000 0.00000 0.00119 0.00119 2.08926 D17 -2.03530 0.00000 0.00000 0.00110 0.00110 -2.03419 D18 -0.00039 0.00000 0.00000 0.00120 0.00120 0.00082 D19 -1.77388 0.00000 0.00000 -0.00130 -0.00130 -1.77518 D20 0.41767 0.00000 0.00000 -0.00140 -0.00140 0.41627 D21 2.49058 0.00000 0.00000 -0.00140 -0.00140 2.48918 D22 -2.91035 0.00001 0.00000 0.00031 0.00031 -2.91005 D23 1.13272 0.00000 0.00000 0.00022 0.00022 1.13294 D24 -0.90073 0.00001 0.00000 0.00030 0.00030 -0.90043 D25 -0.87308 0.00000 0.00000 0.00029 0.00029 -0.87280 D26 -3.11319 0.00000 0.00000 0.00020 0.00020 -3.11299 D27 1.13654 0.00001 0.00000 0.00028 0.00028 1.13682 D28 1.25414 0.00000 0.00000 0.00019 0.00019 1.25433 D29 -0.98597 0.00000 0.00000 0.00010 0.00010 -0.98587 D30 -3.01942 0.00001 0.00000 0.00018 0.00018 -3.01924 D31 -0.60318 0.00000 0.00000 0.00086 0.00086 -0.60232 D32 2.77982 0.00000 0.00000 0.00057 0.00057 2.78039 D33 1.13767 0.00000 0.00000 -0.00008 -0.00008 1.13760 D34 -1.76251 0.00000 0.00000 -0.00037 -0.00037 -1.76288 D35 2.99662 0.00000 0.00000 -0.00034 -0.00034 2.99628 D36 0.09644 0.00000 0.00000 -0.00064 -0.00064 0.09580 D37 1.22200 0.00000 0.00000 -0.00010 -0.00010 1.22190 D38 -0.95918 0.00000 0.00000 -0.00006 -0.00006 -0.95925 D39 -2.95604 0.00000 0.00000 -0.00008 -0.00008 -2.95612 D40 3.01246 0.00000 0.00000 0.00011 0.00011 3.01257 D41 0.83128 0.00000 0.00000 0.00014 0.00014 0.83142 D42 -1.16558 0.00000 0.00000 0.00012 0.00012 -1.16546 D43 -0.57084 0.00000 0.00000 -0.00078 -0.00078 -0.57162 D44 -2.75203 0.00000 0.00000 -0.00074 -0.00074 -2.75277 D45 1.53430 0.00000 0.00000 -0.00076 -0.00076 1.53354 D46 -1.13282 0.00000 0.00000 0.00009 0.00009 -1.13273 D47 2.91024 0.00000 0.00000 0.00005 0.00005 2.91029 D48 0.90061 -0.00001 0.00000 0.00006 0.00006 0.90067 D49 3.11309 0.00000 0.00000 0.00011 0.00011 3.11320 D50 0.87297 0.00000 0.00000 0.00007 0.00007 0.87304 D51 -1.13666 -0.00001 0.00000 0.00008 0.00008 -1.13658 D52 0.98590 0.00000 0.00000 0.00011 0.00011 0.98601 D53 -1.25422 0.00000 0.00000 0.00006 0.00006 -1.25416 D54 3.01934 -0.00001 0.00000 0.00007 0.00007 3.01941 D55 -2.78006 0.00000 0.00000 0.00019 0.00019 -2.77987 D56 0.60274 0.00000 0.00000 0.00050 0.00050 0.60324 D57 1.76278 0.00000 0.00000 -0.00045 -0.00045 1.76233 D58 -1.13760 0.00000 0.00000 -0.00015 -0.00015 -1.13775 D59 -0.09600 0.00000 0.00000 -0.00072 -0.00072 -0.09672 D60 -2.99638 0.00000 0.00000 -0.00041 -0.00041 -2.99679 D61 -0.41714 0.00000 0.00000 -0.00023 -0.00023 -0.41737 D62 1.77438 0.00000 0.00000 -0.00026 -0.00026 1.77413 D63 -2.49003 0.00000 0.00000 -0.00030 -0.00030 -2.49033 D64 -0.45152 0.00000 0.00000 0.00091 0.00091 -0.45062 D65 1.26961 0.00000 0.00000 0.00153 0.00153 1.27114 D66 0.45129 0.00000 0.00000 -0.00018 -0.00018 0.45111 D67 -1.26998 0.00000 0.00000 -0.00040 -0.00040 -1.27038 D68 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D69 1.76449 0.00000 0.00000 0.00113 0.00112 1.76561 D70 -2.00771 -0.00001 0.00000 -0.00031 -0.00031 -2.00802 D71 -1.76523 0.00000 0.00000 0.00118 0.00118 -1.76406 D72 -0.00076 0.00000 0.00000 0.00235 0.00235 0.00159 D73 2.51023 0.00000 0.00000 0.00091 0.00091 2.51114 D74 2.00792 0.00001 0.00000 -0.00033 -0.00033 2.00759 D75 -2.51080 0.00001 0.00000 0.00085 0.00085 -2.50995 D76 0.00019 0.00000 0.00000 -0.00059 -0.00059 -0.00040 D77 1.91027 0.00000 0.00000 -0.00053 -0.00053 1.90975 D78 -2.69484 0.00001 0.00000 -0.00136 -0.00136 -2.69620 D79 -0.09812 0.00000 0.00000 0.00002 0.00002 -0.09810 D80 -1.91025 0.00000 0.00000 0.00045 0.00045 -1.90980 D81 0.09782 0.00000 0.00000 0.00092 0.00092 0.09874 D82 2.69539 -0.00001 0.00000 -0.00033 -0.00033 2.69505 D83 0.00019 0.00000 0.00000 -0.00059 -0.00059 -0.00040 D84 2.90151 0.00000 0.00000 -0.00030 -0.00030 2.90121 D85 -2.90132 0.00000 0.00000 -0.00029 -0.00029 -2.90161 D86 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 0.15684 0.00000 0.00000 0.00055 0.00055 0.15739 D88 2.24028 0.00000 0.00000 0.00060 0.00060 2.24087 D89 -1.92878 0.00000 0.00000 0.00053 0.00053 -1.92826 D90 -0.15673 0.00000 0.00000 -0.00091 -0.00091 -0.15763 D91 -2.24018 0.00000 0.00000 -0.00089 -0.00089 -2.24107 D92 1.92893 0.00000 0.00000 -0.00098 -0.00098 1.92795 D93 0.48138 0.00000 0.00000 -0.00041 -0.00041 0.48097 D94 1.57686 0.00001 0.00000 0.00045 0.00045 1.57731 D95 -1.57688 -0.00001 0.00000 -0.00040 -0.00040 -1.57728 D96 -0.48139 0.00000 0.00000 0.00046 0.00046 -0.48094 D97 2.59388 0.00000 0.00000 -0.00053 -0.00053 2.59336 D98 -2.59382 0.00000 0.00000 0.00033 0.00033 -2.59349 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002188 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-5.221609D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726779 -0.779060 1.438799 2 6 0 1.174184 -1.364179 0.115096 3 6 0 1.173288 1.363884 0.114800 4 6 0 0.726790 0.778633 1.438831 5 1 0 -0.255517 -1.183868 1.703219 6 1 0 1.415554 -1.142047 2.212972 7 1 0 -0.255300 1.183414 1.703983 8 1 0 1.416192 1.141593 2.212441 9 6 0 -0.738847 -0.694661 -0.998321 10 1 0 -0.457174 -1.342402 -1.811086 11 6 0 -0.738429 0.695025 -0.998007 12 1 0 -0.457546 1.342566 -1.811255 13 1 0 1.071765 2.443434 0.020521 14 1 0 1.072721 -2.443700 0.020487 15 6 0 2.117872 0.703528 -0.656826 16 1 0 2.685334 1.244361 -1.410584 17 6 0 2.118084 -0.703352 -0.656792 18 1 0 2.685723 -1.244023 -1.410547 19 8 0 -1.820786 -1.147804 -0.247369 20 8 0 -1.820642 1.148122 -0.247110 21 6 0 -2.428946 0.000165 0.337899 22 1 0 -3.506320 0.000214 0.125159 23 1 0 -2.260489 -0.000021 1.423924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514835 0.000000 3 C 2.558232 2.728063 0.000000 4 C 1.557693 2.558140 1.514905 0.000000 5 H 1.094849 2.144456 3.324996 2.210485 0.000000 6 H 1.097959 2.123366 3.277302 2.182362 1.747592 7 H 2.210454 3.325390 2.144513 1.094831 2.367283 8 H 2.182366 3.276632 2.123326 1.097947 2.908898 9 C 2.845126 2.312497 3.022070 3.202874 2.787697 10 H 3.504404 2.524278 3.700193 4.057403 3.523654 11 C 3.202778 3.022814 2.310925 2.844651 3.325667 12 H 4.057927 3.701329 2.523839 3.504815 4.333037 13 H 3.537654 3.810164 1.088405 2.214086 4.213131 14 H 2.214116 1.088399 3.810079 3.537626 2.486559 15 C 2.919735 2.400380 1.386981 2.516451 3.842532 16 H 4.006139 3.378721 2.151131 3.488834 4.923482 17 C 2.516538 1.386886 2.400304 2.919524 3.381499 18 H 3.488900 2.150993 3.378657 4.005934 4.283696 19 O 3.077210 3.024573 3.924821 3.611728 2.501232 20 O 3.611880 3.925791 3.023434 3.077066 3.419295 21 C 3.431877 3.859226 3.858185 3.431725 2.826629 22 H 4.500228 4.875325 4.874263 4.500100 3.802637 23 H 3.087215 3.920578 3.919804 3.087129 2.345082 6 7 8 9 10 6 H 0.000000 7 H 2.908367 0.000000 8 H 2.283640 1.747617 0.000000 9 C 3.892815 3.326174 4.280773 0.000000 10 H 4.443005 4.333152 5.086108 1.076798 0.000000 11 C 4.280755 2.787953 3.892145 1.389686 2.211631 12 H 5.086866 3.524645 4.443131 2.211399 2.684968 13 H 4.216718 2.486523 2.572536 3.763509 4.474929 14 H 2.572707 4.213520 4.216273 2.716411 2.628325 15 C 3.483553 3.381664 2.986126 3.198812 3.485542 16 H 4.520779 4.283873 3.840259 3.956613 4.089878 17 C 2.986896 3.842668 3.482668 2.877286 2.893568 18 H 3.841043 4.923653 4.519835 3.492765 3.169844 19 O 4.065367 3.419517 4.665837 1.392788 2.083870 20 O 4.665817 2.501660 4.065284 2.265050 3.241570 21 C 4.427272 2.826836 4.427398 2.263781 3.210686 22 H 5.467044 3.802864 5.467232 3.066589 3.853434 23 H 3.929391 2.345151 3.929762 2.943670 3.939444 11 12 13 14 15 11 C 0.000000 12 H 1.076837 0.000000 13 H 2.714984 2.627946 0.000000 14 H 3.764198 4.475802 4.887135 0.000000 15 C 2.876618 2.893761 2.140190 3.384692 0.000000 16 H 3.492012 3.169838 2.467679 4.272035 1.087504 17 C 3.198680 3.486034 3.384642 2.140165 1.406880 18 H 3.956629 4.090373 4.272020 2.467561 2.164141 19 O 2.265165 3.241312 4.619048 3.181740 4.371282 20 O 1.392957 2.083840 3.180484 4.619994 3.984649 21 C 2.263917 3.210502 4.280802 4.281927 4.707202 22 H 3.066836 3.853133 5.190292 5.191463 5.721686 23 H 2.943723 3.939483 4.363935 4.364801 4.898423 16 17 18 19 20 16 H 0.000000 17 C 2.164154 0.000000 18 H 2.488384 1.087513 0.000000 19 O 5.232651 3.984955 4.655197 0.000000 20 O 4.654756 4.371426 5.232903 2.295927 0.000000 21 C 5.546267 4.707423 5.546612 1.424862 1.424807 22 H 6.499461 5.721921 6.499839 2.073102 2.073110 23 H 5.834731 4.898567 5.834962 2.074600 2.074621 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.099013 1.799691 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 -0.787410 0.779703 1.415789 2 6 0 -1.192077 1.364064 0.078070 3 6 0 -1.190760 -1.363999 0.079225 4 6 0 -0.787187 -0.777990 1.416633 5 1 0 0.185808 1.184813 1.711470 6 1 0 -1.500795 1.142975 2.167208 7 1 0 0.185924 -1.182469 1.713460 8 1 0 -1.501071 -1.140665 2.167848 9 6 0 0.755893 0.694292 -0.972864 10 1 0 0.500421 1.341566 -1.794608 11 6 0 0.755675 -0.695394 -0.971838 12 1 0 0.501204 -1.343402 -1.793366 13 1 0 -1.086092 -2.443580 -0.011176 14 1 0 -1.087784 2.443553 -0.013788 15 6 0 -2.110124 -0.704200 -0.722741 16 1 0 -2.652956 -1.245517 -1.494086 17 6 0 -2.110550 0.702681 -0.723447 18 1 0 -2.653722 1.242867 -1.495359 19 8 0 1.813038 1.148004 -0.187722 20 8 0 1.813233 -1.147922 -0.186270 21 6 0 2.402224 0.000439 0.417411 22 1 0 3.485886 0.000461 0.239450 23 1 0 2.198907 0.001158 1.497453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116223 1.0147117 0.9502719 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8648771710 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000436 -0.000014 -0.000102 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506565020 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000230 0.000001586 0.000009136 2 6 -0.000025067 -0.000005548 -0.000005943 3 6 0.000021839 -0.000006419 0.000007609 4 6 -0.000000841 0.000001779 -0.000005528 5 1 0.000002614 -0.000000107 -0.000004013 6 1 -0.000000520 0.000000516 -0.000000348 7 1 -0.000004197 0.000001368 0.000000171 8 1 0.000000027 0.000000389 0.000001354 9 6 0.000038145 -0.000003966 0.000009781 10 1 -0.000007549 -0.000000282 -0.000007095 11 6 -0.000031839 -0.000000511 -0.000012356 12 1 0.000009516 0.000000206 0.000007199 13 1 -0.000006241 -0.000001270 -0.000005115 14 1 0.000006362 -0.000001124 0.000002899 15 6 -0.000018708 0.000002752 0.000004665 16 1 -0.000001121 0.000000503 -0.000000975 17 6 0.000020323 0.000002866 -0.000003299 18 1 0.000000552 0.000000822 0.000000831 19 8 -0.000008756 -0.000003174 -0.000002942 20 8 0.000006520 0.000005132 0.000001152 21 6 -0.000004174 0.000002058 0.000001993 22 1 0.000000171 0.000002602 -0.000000541 23 1 0.000002716 -0.000000177 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038145 RMS 0.000008976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011561 RMS 0.000002449 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03933 0.00071 0.00130 0.00216 0.00447 Eigenvalues --- 0.00535 0.01372 0.01420 0.01473 0.01480 Eigenvalues --- 0.01771 0.01959 0.02290 0.02327 0.02506 Eigenvalues --- 0.02856 0.03067 0.03280 0.03290 0.03658 Eigenvalues --- 0.04018 0.04246 0.04684 0.04928 0.05223 Eigenvalues --- 0.05231 0.05355 0.05413 0.06056 0.06359 Eigenvalues --- 0.08154 0.08264 0.08780 0.09283 0.11104 Eigenvalues --- 0.11644 0.12035 0.12652 0.15400 0.16158 Eigenvalues --- 0.16859 0.18790 0.22904 0.23766 0.25388 Eigenvalues --- 0.25874 0.27422 0.28169 0.29651 0.30200 Eigenvalues --- 0.30796 0.31874 0.33142 0.33774 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38711 Eigenvalues --- 0.40518 0.40821 0.43025 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56581 -0.56457 0.17049 -0.16997 -0.14817 D78 R17 D69 D71 D56 1 0.14760 0.13190 0.11584 -0.11503 0.10651 RFO step: Lambda0=5.110271234D-11 Lambda=-6.80588032D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023567 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86262 0.00000 0.00000 0.00007 0.00007 2.86269 R2 2.94361 0.00000 0.00000 0.00000 0.00000 2.94362 R3 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 R4 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 R5 4.36999 0.00000 0.00000 -0.00140 -0.00140 4.36858 R6 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R7 2.62083 0.00001 0.00000 0.00010 0.00010 2.62093 R8 2.86276 0.00000 0.00000 -0.00007 -0.00007 2.86269 R9 4.36702 0.00000 0.00000 0.00146 0.00146 4.36848 R10 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R11 2.62101 -0.00001 0.00000 -0.00010 -0.00010 2.62091 R12 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 R13 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R14 4.43156 0.00000 0.00000 -0.00149 -0.00149 4.43007 R15 4.43169 0.00000 0.00000 -0.00124 -0.00124 4.43046 R16 2.03485 0.00000 0.00000 0.00004 0.00004 2.03489 R17 2.62613 0.00000 0.00000 0.00001 0.00001 2.62613 R18 2.63199 0.00001 0.00000 0.00017 0.00018 2.63216 R19 2.03493 0.00000 0.00000 -0.00004 -0.00004 2.03489 R20 2.63231 0.00000 0.00000 -0.00016 -0.00016 2.63214 R21 2.05508 0.00000 0.00000 0.00001 0.00001 2.05509 R22 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R23 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R24 2.69260 0.00001 0.00000 -0.00005 -0.00005 2.69255 R25 2.69249 0.00000 0.00000 0.00005 0.00005 2.69255 R26 2.07525 0.00000 0.00000 -0.00002 -0.00002 2.07523 R27 2.07683 0.00000 0.00000 0.00001 0.00001 2.07685 A1 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A2 1.91050 0.00000 0.00000 -0.00004 -0.00004 1.91046 A3 1.87880 0.00000 0.00000 -0.00002 -0.00002 1.87878 A4 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A5 1.90772 0.00000 0.00000 0.00001 0.00001 1.90773 A6 1.84451 0.00000 0.00000 0.00004 0.00004 1.84455 A7 1.63541 0.00000 0.00000 0.00028 0.00028 1.63569 A8 2.01699 0.00000 0.00000 -0.00007 -0.00007 2.01691 A9 2.09822 0.00000 0.00000 -0.00014 -0.00014 2.09808 A10 1.73979 0.00000 0.00000 0.00006 0.00006 1.73984 A11 1.72855 0.00000 0.00000 0.00029 0.00030 1.72884 A12 2.08021 0.00000 0.00000 -0.00007 -0.00007 2.08014 A13 1.63607 0.00000 0.00000 -0.00028 -0.00028 1.63579 A14 2.01684 0.00000 0.00000 0.00008 0.00008 2.01692 A15 2.09790 0.00000 0.00000 0.00014 0.00014 2.09804 A16 1.73980 0.00000 0.00000 -0.00005 -0.00005 1.73975 A17 1.72914 0.00000 0.00000 -0.00030 -0.00030 1.72885 A18 2.08010 0.00000 0.00000 0.00007 0.00007 2.08017 A19 1.96743 0.00000 0.00000 -0.00001 -0.00001 1.96741 A20 1.94950 0.00000 0.00000 0.00001 0.00001 1.94952 A21 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90772 A22 1.91052 0.00000 0.00000 0.00001 0.00001 1.91052 A23 1.87868 0.00000 0.00000 0.00004 0.00004 1.87872 A24 1.84458 0.00000 0.00000 -0.00003 -0.00003 1.84455 A25 2.15515 0.00000 0.00000 -0.00015 -0.00015 2.15500 A26 2.15495 0.00000 0.00000 -0.00015 -0.00015 2.15481 A27 1.54365 0.00000 0.00000 0.00050 0.00050 1.54415 A28 1.86415 0.00000 0.00000 0.00033 0.00033 1.86448 A29 1.86380 0.00000 0.00000 0.00016 0.00016 1.86396 A30 2.21634 0.00000 0.00000 -0.00024 -0.00024 2.21610 A31 1.99814 0.00000 0.00000 -0.00018 -0.00019 1.99796 A32 1.90230 0.00000 0.00000 -0.00018 -0.00018 1.90211 A33 1.86481 0.00000 0.00000 -0.00034 -0.00034 1.86447 A34 1.54463 0.00000 0.00000 -0.00052 -0.00052 1.54411 A35 1.86396 0.00000 0.00000 -0.00005 -0.00005 1.86391 A36 2.21585 0.00000 0.00000 0.00025 0.00025 2.21610 A37 1.90198 0.00000 0.00000 0.00017 0.00017 1.90215 A38 1.99782 0.00000 0.00000 0.00015 0.00015 1.99797 A39 2.09924 0.00000 0.00000 -0.00005 -0.00005 2.09919 A40 2.06712 0.00001 0.00000 0.00011 0.00011 2.06724 A41 2.09123 0.00000 0.00000 -0.00002 -0.00002 2.09121 A42 2.06734 -0.00001 0.00000 -0.00011 -0.00011 2.06723 A43 2.09914 0.00000 0.00000 0.00005 0.00005 2.09919 A44 2.09119 0.00000 0.00000 0.00002 0.00002 2.09121 A45 1.86597 0.00000 0.00000 0.00000 0.00000 1.86597 A46 1.86602 0.00000 0.00000 -0.00007 -0.00007 1.86596 A47 1.87365 0.00000 0.00000 -0.00002 -0.00002 1.87363 A48 1.91686 0.00000 0.00000 0.00004 0.00004 1.91690 A49 1.91807 0.00000 0.00000 0.00005 0.00005 1.91813 A50 1.91694 0.00000 0.00000 -0.00004 -0.00004 1.91690 A51 1.91817 0.00000 0.00000 -0.00005 -0.00005 1.91812 A52 1.91964 0.00000 0.00000 0.00002 0.00002 1.91966 A53 1.05813 0.00000 0.00000 0.00037 0.00037 1.05850 A54 1.82226 0.00000 0.00000 0.00042 0.00042 1.82268 A55 1.82243 0.00000 0.00000 0.00037 0.00037 1.82280 D1 -1.22216 0.00000 0.00000 0.00003 0.00003 -1.22213 D2 -3.01250 0.00000 0.00000 -0.00016 -0.00016 -3.01265 D3 0.57032 0.00000 0.00000 0.00052 0.00052 0.57084 D4 0.95898 0.00000 0.00000 0.00001 0.00001 0.95900 D5 -0.83136 0.00000 0.00000 -0.00018 -0.00018 -0.83153 D6 2.75146 0.00000 0.00000 0.00050 0.00050 2.75196 D7 2.95583 0.00000 0.00000 0.00002 0.00002 2.95586 D8 1.16549 0.00000 0.00000 -0.00016 -0.00016 1.16533 D9 -1.53488 0.00000 0.00000 0.00051 0.00051 -1.53436 D10 0.00070 0.00000 0.00000 -0.00053 -0.00053 0.00017 D11 2.16043 0.00000 0.00000 -0.00052 -0.00052 2.15991 D12 -2.08774 0.00000 0.00000 -0.00056 -0.00056 -2.08830 D13 -2.15900 0.00000 0.00000 -0.00049 -0.00049 -2.15949 D14 0.00073 0.00000 0.00000 -0.00048 -0.00048 0.00025 D15 2.03574 0.00000 0.00000 -0.00052 -0.00052 2.03522 D16 2.08926 0.00000 0.00000 -0.00055 -0.00055 2.08871 D17 -2.03419 0.00000 0.00000 -0.00054 -0.00054 -2.03473 D18 0.00082 0.00000 0.00000 -0.00058 -0.00058 0.00024 D19 -1.77518 0.00000 0.00000 0.00025 0.00025 -1.77493 D20 0.41627 0.00000 0.00000 0.00024 0.00024 0.41651 D21 2.48918 0.00000 0.00000 0.00028 0.00028 2.48946 D22 -2.91005 0.00000 0.00000 -0.00009 -0.00009 -2.91013 D23 1.13294 0.00000 0.00000 -0.00008 -0.00008 1.13286 D24 -0.90043 0.00000 0.00000 -0.00010 -0.00010 -0.90053 D25 -0.87280 0.00000 0.00000 -0.00009 -0.00009 -0.87289 D26 -3.11299 0.00000 0.00000 -0.00008 -0.00008 -3.11308 D27 1.13682 0.00000 0.00000 -0.00011 -0.00011 1.13671 D28 1.25433 0.00000 0.00000 -0.00006 -0.00006 1.25427 D29 -0.98587 0.00000 0.00000 -0.00005 -0.00005 -0.98591 D30 -3.01924 0.00000 0.00000 -0.00007 -0.00007 -3.01931 D31 -0.60232 0.00000 0.00000 -0.00044 -0.00044 -0.60277 D32 2.78039 0.00000 0.00000 -0.00024 -0.00023 2.78015 D33 1.13760 0.00000 0.00000 0.00003 0.00003 1.13762 D34 -1.76288 0.00000 0.00000 0.00024 0.00024 -1.76265 D35 2.99628 0.00000 0.00000 0.00026 0.00026 2.99654 D36 0.09580 0.00000 0.00000 0.00047 0.00047 0.09627 D37 1.22190 0.00000 0.00000 0.00004 0.00004 1.22194 D38 -0.95925 0.00000 0.00000 0.00002 0.00002 -0.95922 D39 -2.95612 0.00000 0.00000 0.00003 0.00003 -2.95609 D40 3.01257 0.00000 0.00000 -0.00015 -0.00015 3.01241 D41 0.83142 0.00000 0.00000 -0.00017 -0.00017 0.83125 D42 -1.16546 0.00000 0.00000 -0.00016 -0.00016 -1.16561 D43 -0.57162 0.00000 0.00000 0.00053 0.00053 -0.57109 D44 -2.75277 0.00000 0.00000 0.00052 0.00052 -2.75225 D45 1.53354 0.00000 0.00000 0.00053 0.00053 1.53407 D46 -1.13273 0.00000 0.00000 -0.00008 -0.00008 -1.13281 D47 2.91029 0.00000 0.00000 -0.00008 -0.00008 2.91020 D48 0.90067 0.00000 0.00000 -0.00007 -0.00007 0.90060 D49 3.11320 0.00000 0.00000 -0.00008 -0.00008 3.11312 D50 0.87304 0.00000 0.00000 -0.00009 -0.00009 0.87294 D51 -1.13658 0.00000 0.00000 -0.00008 -0.00008 -1.13666 D52 0.98601 0.00000 0.00000 -0.00005 -0.00005 0.98596 D53 -1.25416 0.00000 0.00000 -0.00005 -0.00005 -1.25422 D54 3.01941 0.00000 0.00000 -0.00004 -0.00004 3.01937 D55 -2.77987 0.00000 0.00000 -0.00025 -0.00025 -2.78012 D56 0.60324 0.00000 0.00000 -0.00046 -0.00046 0.60278 D57 1.76233 0.00000 0.00000 0.00023 0.00023 1.76256 D58 -1.13775 0.00000 0.00000 0.00002 0.00002 -1.13773 D59 -0.09672 0.00000 0.00000 0.00047 0.00047 -0.09625 D60 -2.99679 0.00000 0.00000 0.00025 0.00025 -2.99654 D61 -0.41737 0.00000 0.00000 0.00056 0.00056 -0.41682 D62 1.77413 0.00000 0.00000 0.00056 0.00055 1.77468 D63 -2.49033 0.00000 0.00000 0.00059 0.00059 -2.48975 D64 -0.45062 0.00000 0.00000 -0.00006 -0.00006 -0.45068 D65 1.27114 0.00000 0.00000 0.00021 0.00021 1.27135 D66 0.45111 0.00000 0.00000 -0.00030 -0.00030 0.45080 D67 -1.27038 0.00000 0.00000 -0.00065 -0.00065 -1.27103 D68 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D69 1.76561 0.00000 0.00000 -0.00084 -0.00084 1.76478 D70 -2.00802 0.00000 0.00000 0.00017 0.00017 -2.00785 D71 -1.76406 0.00000 0.00000 -0.00081 -0.00081 -1.76486 D72 0.00159 -0.00001 0.00000 -0.00167 -0.00167 -0.00008 D73 2.51114 0.00000 0.00000 -0.00066 -0.00066 2.51048 D74 2.00759 0.00000 0.00000 0.00029 0.00029 2.00788 D75 -2.50995 0.00000 0.00000 -0.00057 -0.00057 -2.51052 D76 -0.00040 0.00000 0.00000 0.00044 0.00044 0.00004 D77 1.90975 0.00000 0.00000 -0.00033 -0.00033 1.90942 D78 -2.69620 0.00000 0.00000 0.00026 0.00026 -2.69594 D79 -0.09810 0.00000 0.00000 -0.00071 -0.00071 -0.09881 D80 -1.90980 0.00000 0.00000 0.00035 0.00035 -1.90945 D81 0.09874 0.00000 0.00000 0.00001 0.00001 0.09875 D82 2.69505 0.00000 0.00000 0.00092 0.00092 2.69597 D83 -0.00040 0.00000 0.00000 0.00044 0.00044 0.00005 D84 2.90121 0.00000 0.00000 0.00024 0.00024 2.90145 D85 -2.90161 0.00000 0.00000 0.00024 0.00024 -2.90137 D86 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D87 0.15739 0.00000 0.00000 0.00071 0.00071 0.15810 D88 2.24087 0.00000 0.00000 0.00067 0.00067 2.24154 D89 -1.92826 0.00000 0.00000 0.00076 0.00076 -1.92750 D90 -0.15763 0.00000 0.00000 -0.00044 -0.00044 -0.15808 D91 -2.24107 0.00000 0.00000 -0.00045 -0.00045 -2.24152 D92 1.92795 0.00000 0.00000 -0.00042 -0.00042 1.92753 D93 0.48097 0.00000 0.00000 -0.00028 -0.00028 0.48068 D94 1.57731 0.00000 0.00000 0.00022 0.00022 1.57753 D95 -1.57728 0.00000 0.00000 -0.00026 -0.00026 -1.57754 D96 -0.48094 0.00000 0.00000 0.00025 0.00025 -0.48069 D97 2.59336 0.00000 0.00000 -0.00018 -0.00018 2.59317 D98 -2.59349 0.00000 0.00000 0.00032 0.00032 -2.59316 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.400358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,6) 1.098 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3125 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0884 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3869 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3109 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0884 -DE/DX = 0.0 ! ! R11 R(3,15) 1.387 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0979 -DE/DX = 0.0 ! ! R14 R(5,23) 2.3451 -DE/DX = 0.0 ! ! R15 R(7,23) 2.3452 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3897 -DE/DX = 0.0 ! ! R18 R(9,19) 1.3928 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0768 -DE/DX = 0.0 ! ! R20 R(11,20) 1.393 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4069 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0875 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4249 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4248 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7229 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4638 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6475 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6996 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3042 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6825 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7021 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5649 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.2189 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.6825 -DE/DX = 0.0 ! ! A11 A(9,2,17) 99.0385 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.1871 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.7401 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.5565 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2007 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6834 -DE/DX = 0.0 ! ! A17 A(11,3,15) 99.0727 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.1811 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7252 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6983 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3051 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4645 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6404 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6868 -DE/DX = 0.0 ! ! A25 A(1,5,23) 123.481 -DE/DX = 0.0 ! ! A26 A(4,7,23) 123.4696 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.4449 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.8079 -DE/DX = 0.0 ! ! A29 A(2,9,19) 106.788 -DE/DX = 0.0 ! ! A30 A(10,9,11) 126.9872 -DE/DX = 0.0 ! ! A31 A(10,9,19) 114.485 -DE/DX = 0.0 ! ! A32 A(11,9,19) 108.9935 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.8455 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.5011 -DE/DX = 0.0 ! ! A35 A(3,11,20) 106.7968 -DE/DX = 0.0 ! ! A36 A(9,11,12) 126.959 -DE/DX = 0.0 ! ! A37 A(9,11,20) 108.9756 -DE/DX = 0.0 ! ! A38 A(12,11,20) 114.4667 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2776 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4375 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.8185 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4501 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2719 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.8166 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.912 -DE/DX = 0.0 ! ! A46 A(11,20,21) 106.9152 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3523 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8281 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8976 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8327 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.9032 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.9871 -DE/DX = 0.0 ! ! A53 A(5,23,7) 60.6263 -DE/DX = 0.0 ! ! A54 A(5,23,21) 104.4081 -DE/DX = 0.0 ! ! A55 A(7,23,21) 104.4174 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0244 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.6033 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.6771 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.9458 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6331 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 157.6472 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3566 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.7777 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.9419 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0402 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.7837 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6187 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.7017 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0418 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.6394 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.7058 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5507 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0469 -DE/DX = 0.0 ! ! D19 D(2,1,5,23) -101.7106 -DE/DX = 0.0 ! ! D20 D(4,1,5,23) 23.8505 -DE/DX = 0.0 ! ! D21 D(6,1,5,23) 142.6193 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.7335 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.9126 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -51.5908 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -50.0076 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.3614 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) 65.1352 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 71.8677 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.4861 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) -172.9895 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.5104 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.3044 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.1795 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -101.0057 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 171.6742 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 5.489 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.0098 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9608 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.3733 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.6074 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.6368 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.7758 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.7515 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.722 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 87.8654 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.9007 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.7473 -DE/DX = 0.0 ! ! D48 D(4,3,11,20) 51.6048 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.3733 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 50.0213 -DE/DX = 0.0 ! ! D51 D(13,3,11,20) -65.1213 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.4939 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.8581 -DE/DX = 0.0 ! ! D54 D(15,3,11,20) 172.9993 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.2748 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 34.5632 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.9738 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -65.1882 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -5.5414 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -171.7035 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -23.9137 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 101.6499 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) -142.6857 -DE/DX = 0.0 ! ! D64 D(1,5,23,7) -25.8185 -DE/DX = 0.0 ! ! D65 D(1,5,23,21) 72.831 -DE/DX = 0.0 ! ! D66 D(4,7,23,5) 25.8465 -DE/DX = 0.0 ! ! D67 D(4,7,23,21) -72.7872 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) -0.0019 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.1622 -DE/DX = 0.0 ! ! D70 D(2,9,11,20) -115.0512 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.073 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 0.0912 -DE/DX = 0.0 ! ! D73 D(10,9,11,20) 143.8778 -DE/DX = 0.0 ! ! D74 D(19,9,11,3) 115.0264 -DE/DX = 0.0 ! ! D75 D(19,9,11,12) -143.8095 -DE/DX = 0.0 ! ! D76 D(19,9,11,20) -0.0229 -DE/DX = 0.0 ! ! D77 D(2,9,19,21) 109.4204 -DE/DX = 0.0 ! ! D78 D(10,9,19,21) -154.4808 -DE/DX = 0.0 ! ! D79 D(11,9,19,21) -5.6208 -DE/DX = 0.0 ! ! D80 D(3,11,20,21) -109.4234 -DE/DX = 0.0 ! ! D81 D(9,11,20,21) 5.6574 -DE/DX = 0.0 ! ! D82 D(12,11,20,21) 154.4151 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) -0.0227 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) 166.2271 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.25 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -0.0002 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0178 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.3927 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.4809 -DE/DX = 0.0 ! ! D90 D(11,20,21,19) -9.0318 -DE/DX = 0.0 ! ! D91 D(11,20,21,22) -128.4037 -DE/DX = 0.0 ! ! D92 D(11,20,21,23) 110.4634 -DE/DX = 0.0 ! ! D93 D(19,21,23,5) 27.5575 -DE/DX = 0.0 ! ! D94 D(19,21,23,7) 90.3732 -DE/DX = 0.0 ! ! D95 D(20,21,23,5) -90.3715 -DE/DX = 0.0 ! ! D96 D(20,21,23,7) -27.5557 -DE/DX = 0.0 ! ! D97 D(22,21,23,5) 148.5884 -DE/DX = 0.0 ! ! D98 D(22,21,23,7) -148.5959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726779 -0.779060 1.438799 2 6 0 1.174184 -1.364179 0.115096 3 6 0 1.173288 1.363884 0.114800 4 6 0 0.726790 0.778633 1.438831 5 1 0 -0.255517 -1.183868 1.703219 6 1 0 1.415554 -1.142047 2.212972 7 1 0 -0.255300 1.183414 1.703983 8 1 0 1.416192 1.141593 2.212441 9 6 0 -0.738847 -0.694661 -0.998321 10 1 0 -0.457174 -1.342402 -1.811086 11 6 0 -0.738429 0.695025 -0.998007 12 1 0 -0.457546 1.342566 -1.811255 13 1 0 1.071765 2.443434 0.020521 14 1 0 1.072721 -2.443700 0.020487 15 6 0 2.117872 0.703528 -0.656826 16 1 0 2.685334 1.244361 -1.410584 17 6 0 2.118084 -0.703352 -0.656792 18 1 0 2.685723 -1.244023 -1.410547 19 8 0 -1.820786 -1.147804 -0.247369 20 8 0 -1.820642 1.148122 -0.247110 21 6 0 -2.428946 0.000165 0.337899 22 1 0 -3.506320 0.000214 0.125159 23 1 0 -2.260489 -0.000021 1.423924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514835 0.000000 3 C 2.558232 2.728063 0.000000 4 C 1.557693 2.558140 1.514905 0.000000 5 H 1.094849 2.144456 3.324996 2.210485 0.000000 6 H 1.097959 2.123366 3.277302 2.182362 1.747592 7 H 2.210454 3.325390 2.144513 1.094831 2.367283 8 H 2.182366 3.276632 2.123326 1.097947 2.908898 9 C 2.845126 2.312497 3.022070 3.202874 2.787697 10 H 3.504404 2.524278 3.700193 4.057403 3.523654 11 C 3.202778 3.022814 2.310925 2.844651 3.325667 12 H 4.057927 3.701329 2.523839 3.504815 4.333037 13 H 3.537654 3.810164 1.088405 2.214086 4.213131 14 H 2.214116 1.088399 3.810079 3.537626 2.486559 15 C 2.919735 2.400380 1.386981 2.516451 3.842532 16 H 4.006139 3.378721 2.151131 3.488834 4.923482 17 C 2.516538 1.386886 2.400304 2.919524 3.381499 18 H 3.488900 2.150993 3.378657 4.005934 4.283696 19 O 3.077210 3.024573 3.924821 3.611728 2.501232 20 O 3.611880 3.925791 3.023434 3.077066 3.419295 21 C 3.431877 3.859226 3.858185 3.431725 2.826629 22 H 4.500228 4.875325 4.874263 4.500100 3.802637 23 H 3.087215 3.920578 3.919804 3.087129 2.345082 6 7 8 9 10 6 H 0.000000 7 H 2.908367 0.000000 8 H 2.283640 1.747617 0.000000 9 C 3.892815 3.326174 4.280773 0.000000 10 H 4.443005 4.333152 5.086108 1.076798 0.000000 11 C 4.280755 2.787953 3.892145 1.389686 2.211631 12 H 5.086866 3.524645 4.443131 2.211399 2.684968 13 H 4.216718 2.486523 2.572536 3.763509 4.474929 14 H 2.572707 4.213520 4.216273 2.716411 2.628325 15 C 3.483553 3.381664 2.986126 3.198812 3.485542 16 H 4.520779 4.283873 3.840259 3.956613 4.089878 17 C 2.986896 3.842668 3.482668 2.877286 2.893568 18 H 3.841043 4.923653 4.519835 3.492765 3.169844 19 O 4.065367 3.419517 4.665837 1.392788 2.083870 20 O 4.665817 2.501660 4.065284 2.265050 3.241570 21 C 4.427272 2.826836 4.427398 2.263781 3.210686 22 H 5.467044 3.802864 5.467232 3.066589 3.853434 23 H 3.929391 2.345151 3.929762 2.943670 3.939444 11 12 13 14 15 11 C 0.000000 12 H 1.076837 0.000000 13 H 2.714984 2.627946 0.000000 14 H 3.764198 4.475802 4.887135 0.000000 15 C 2.876618 2.893761 2.140190 3.384692 0.000000 16 H 3.492012 3.169838 2.467679 4.272035 1.087504 17 C 3.198680 3.486034 3.384642 2.140165 1.406880 18 H 3.956629 4.090373 4.272020 2.467561 2.164141 19 O 2.265165 3.241312 4.619048 3.181740 4.371282 20 O 1.392957 2.083840 3.180484 4.619994 3.984649 21 C 2.263917 3.210502 4.280802 4.281927 4.707202 22 H 3.066836 3.853133 5.190292 5.191463 5.721686 23 H 2.943723 3.939483 4.363935 4.364801 4.898423 16 17 18 19 20 16 H 0.000000 17 C 2.164154 0.000000 18 H 2.488384 1.087513 0.000000 19 O 5.232651 3.984955 4.655197 0.000000 20 O 4.654756 4.371426 5.232903 2.295927 0.000000 21 C 5.546267 4.707423 5.546612 1.424862 1.424807 22 H 6.499461 5.721921 6.499839 2.073102 2.073110 23 H 5.834731 4.898567 5.834962 2.074600 2.074621 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.099013 1.799691 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 -0.787410 0.779703 1.415789 2 6 0 -1.192077 1.364064 0.078070 3 6 0 -1.190760 -1.363999 0.079225 4 6 0 -0.787187 -0.777990 1.416633 5 1 0 0.185808 1.184813 1.711470 6 1 0 -1.500795 1.142975 2.167208 7 1 0 0.185924 -1.182469 1.713460 8 1 0 -1.501071 -1.140665 2.167848 9 6 0 0.755893 0.694292 -0.972864 10 1 0 0.500421 1.341566 -1.794608 11 6 0 0.755675 -0.695394 -0.971838 12 1 0 0.501204 -1.343402 -1.793366 13 1 0 -1.086092 -2.443580 -0.011176 14 1 0 -1.087784 2.443553 -0.013788 15 6 0 -2.110124 -0.704200 -0.722741 16 1 0 -2.652956 -1.245517 -1.494086 17 6 0 -2.110550 0.702681 -0.723447 18 1 0 -2.653722 1.242867 -1.495359 19 8 0 1.813038 1.148004 -0.187722 20 8 0 1.813233 -1.147922 -0.186270 21 6 0 2.402224 0.000439 0.417411 22 1 0 3.485886 0.000461 0.239450 23 1 0 2.198907 0.001158 1.497453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116223 1.0147117 0.9502719 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17743 -19.17738 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18676 -10.18672 -10.18060 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44092 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37335 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18615 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22860 0.23590 0.24203 0.24833 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56782 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61229 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74799 Alpha virt. eigenvalues -- 0.76530 0.78406 0.78729 0.79537 0.81923 Alpha virt. eigenvalues -- 0.83516 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90078 0.91503 Alpha virt. eigenvalues -- 0.92341 0.94175 0.99478 1.00113 1.01424 Alpha virt. eigenvalues -- 1.01441 1.07570 1.08803 1.09965 1.13570 Alpha virt. eigenvalues -- 1.13782 1.17552 1.19387 1.23494 1.25416 Alpha virt. eigenvalues -- 1.32782 1.33253 1.35519 1.37547 1.37718 Alpha virt. eigenvalues -- 1.39085 1.42797 1.45749 1.46390 1.53863 Alpha virt. eigenvalues -- 1.58276 1.62005 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72682 1.75095 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86685 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93851 1.94830 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04341 2.05467 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29602 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33015 2.35664 2.37028 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44436 2.44811 Alpha virt. eigenvalues -- 2.45640 2.48156 2.48249 2.50094 2.53534 Alpha virt. eigenvalues -- 2.54171 2.55560 2.58450 2.59447 2.60119 Alpha virt. eigenvalues -- 2.60714 2.63137 2.63889 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81130 Alpha virt. eigenvalues -- 2.82601 2.85035 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11398 Alpha virt. eigenvalues -- 3.24276 3.24908 3.26567 3.26794 3.27987 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05930 4.18899 Alpha virt. eigenvalues -- 4.21724 4.35458 4.41710 4.49211 4.52874 Alpha virt. eigenvalues -- 4.57794 4.65497 4.82765 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950555 0.372389 -0.034992 0.338142 0.362151 0.385665 2 C 0.372389 4.971011 -0.023909 -0.035001 -0.033728 -0.039897 3 C -0.034992 -0.023909 4.971211 0.372334 0.001528 0.002441 4 C 0.338142 -0.035001 0.372334 4.950600 -0.028217 -0.033947 5 H 0.362151 -0.033728 0.001528 -0.028217 0.642339 -0.042537 6 H 0.385665 -0.039897 0.002441 -0.033947 -0.042537 0.636251 7 H -0.028223 0.001534 -0.033730 0.362168 -0.013679 0.004603 8 H -0.033934 0.002432 -0.039890 0.385651 0.004606 -0.014118 9 C -0.004375 0.112197 -0.007056 -0.014418 -0.010801 0.001978 10 H 0.000391 -0.018239 0.001022 0.000296 0.000553 -0.000067 11 C -0.014387 -0.007039 0.112383 -0.004437 0.000516 0.000382 12 H 0.000295 0.001024 -0.018313 0.000398 -0.000050 0.000004 13 H 0.005246 0.000126 0.372412 -0.049686 -0.000161 -0.000120 14 H -0.049693 0.372419 0.000125 0.005247 -0.001262 -0.000942 15 C -0.029563 -0.048963 0.546045 -0.028113 0.001088 0.001734 16 H -0.000095 0.005961 -0.050188 0.005509 0.000018 -0.000001 17 C -0.028141 0.546293 -0.048922 -0.029570 0.003709 -0.006023 18 H 0.005510 -0.050183 0.005962 -0.000096 -0.000209 -0.000043 19 O -0.005151 -0.010659 -0.000382 0.000398 0.013121 0.000032 20 O 0.000393 -0.000380 -0.010675 -0.005143 0.000136 -0.000028 21 C -0.000351 0.000224 0.000222 -0.000348 -0.000769 -0.000020 22 H 0.000060 -0.000072 -0.000072 0.000060 0.000255 -0.000002 23 H 0.000444 0.000700 0.000702 0.000440 -0.002382 0.000089 7 8 9 10 11 12 1 C -0.028223 -0.033934 -0.004375 0.000391 -0.014387 0.000295 2 C 0.001534 0.002432 0.112197 -0.018239 -0.007039 0.001024 3 C -0.033730 -0.039890 -0.007056 0.001022 0.112383 -0.018313 4 C 0.362168 0.385651 -0.014418 0.000296 -0.004437 0.000398 5 H -0.013679 0.004606 -0.010801 0.000553 0.000516 -0.000050 6 H 0.004603 -0.014118 0.001978 -0.000067 0.000382 0.000004 7 H 0.642307 -0.042521 0.000518 -0.000050 -0.010773 0.000553 8 H -0.042521 0.636231 0.000382 0.000004 0.001982 -0.000067 9 C 0.000518 0.000382 4.864722 0.393089 0.487560 -0.041980 10 H -0.000050 0.000004 0.393089 0.570451 -0.041986 -0.000317 11 C -0.010773 0.001982 0.487560 -0.041986 4.864921 0.393092 12 H 0.000553 -0.000067 -0.041980 -0.000317 0.393092 0.570565 13 H -0.001263 -0.000943 0.001182 -0.000035 -0.008899 -0.000753 14 H -0.000161 -0.000120 -0.008873 -0.000746 0.001177 -0.000035 15 C 0.003715 -0.006037 -0.022339 0.002091 -0.017817 -0.004307 16 H -0.000209 -0.000043 -0.000047 0.000019 0.000520 0.000359 17 C 0.001087 0.001739 -0.017667 -0.004303 -0.022302 0.002085 18 H 0.000018 -0.000001 0.000523 0.000357 -0.000046 0.000019 19 O 0.000135 -0.000028 0.227863 -0.035459 -0.039776 0.002529 20 O 0.013101 0.000032 -0.039764 0.002531 0.227762 -0.035470 21 C -0.000767 -0.000020 -0.056679 0.005405 -0.056683 0.005402 22 H 0.000254 -0.000002 0.003809 0.000072 0.003814 0.000072 23 H -0.002376 0.000089 0.004753 -0.000396 0.004747 -0.000396 13 14 15 16 17 18 1 C 0.005246 -0.049693 -0.029563 -0.000095 -0.028141 0.005510 2 C 0.000126 0.372419 -0.048963 0.005961 0.546293 -0.050183 3 C 0.372412 0.000125 0.546045 -0.050188 -0.048922 0.005962 4 C -0.049686 0.005247 -0.028113 0.005509 -0.029570 -0.000096 5 H -0.000161 -0.001262 0.001088 0.000018 0.003709 -0.000209 6 H -0.000120 -0.000942 0.001734 -0.000001 -0.006023 -0.000043 7 H -0.001263 -0.000161 0.003715 -0.000209 0.001087 0.000018 8 H -0.000943 -0.000120 -0.006037 -0.000043 0.001739 -0.000001 9 C 0.001182 -0.008873 -0.022339 -0.000047 -0.017667 0.000523 10 H -0.000035 -0.000746 0.002091 0.000019 -0.004303 0.000357 11 C -0.008899 0.001177 -0.017817 0.000520 -0.022302 -0.000046 12 H -0.000753 -0.000035 -0.004307 0.000359 0.002085 0.000019 13 H 0.644885 -0.000005 -0.041027 -0.008625 0.007436 -0.000152 14 H -0.000005 0.644884 0.007434 -0.000152 -0.041025 -0.008628 15 C -0.041027 0.007434 4.861879 0.376966 0.511651 -0.050034 16 H -0.008625 -0.000152 0.376966 0.655779 -0.050016 -0.007978 17 C 0.007436 -0.041025 0.511651 -0.050016 4.861405 0.376956 18 H -0.000152 -0.008628 -0.050034 -0.007978 0.376956 0.655795 19 O -0.000013 0.000538 0.000487 0.000001 0.000580 -0.000015 20 O 0.000539 -0.000013 0.000585 -0.000015 0.000486 0.000001 21 C -0.000030 -0.000030 -0.000122 0.000000 -0.000122 0.000000 22 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000012 0.000012 -0.000064 0.000000 -0.000063 0.000000 19 20 21 22 23 1 C -0.005151 0.000393 -0.000351 0.000060 0.000444 2 C -0.010659 -0.000380 0.000224 -0.000072 0.000700 3 C -0.000382 -0.010675 0.000222 -0.000072 0.000702 4 C 0.000398 -0.005143 -0.000348 0.000060 0.000440 5 H 0.013121 0.000136 -0.000769 0.000255 -0.002382 6 H 0.000032 -0.000028 -0.000020 -0.000002 0.000089 7 H 0.000135 0.013101 -0.000767 0.000254 -0.002376 8 H -0.000028 0.000032 -0.000020 -0.000002 0.000089 9 C 0.227863 -0.039764 -0.056679 0.003809 0.004753 10 H -0.035459 0.002531 0.005405 0.000072 -0.000396 11 C -0.039776 0.227762 -0.056683 0.003814 0.004747 12 H 0.002529 -0.035470 0.005402 0.000072 -0.000396 13 H -0.000013 0.000539 -0.000030 0.000000 0.000012 14 H 0.000538 -0.000013 -0.000030 0.000000 0.000012 15 C 0.000487 0.000585 -0.000122 0.000006 -0.000064 16 H 0.000001 -0.000015 0.000000 0.000000 0.000000 17 C 0.000580 0.000486 -0.000122 0.000006 -0.000063 18 H -0.000015 0.000001 0.000000 0.000000 0.000000 19 O 8.207550 -0.042329 0.255497 -0.035066 -0.050669 20 O -0.042329 8.207707 0.255569 -0.035072 -0.050673 21 C 0.255497 0.255569 4.546160 0.376629 0.371237 22 H -0.035066 -0.035072 0.376629 0.650558 -0.074253 23 H -0.050669 -0.050673 0.371237 -0.074253 0.698644 Mulliken charges: 1 1 C -0.192337 2 C -0.118238 3 C -0.118257 4 C -0.192264 5 H 0.103776 6 H 0.104567 7 H 0.103759 8 H 0.104575 9 C 0.125422 10 H 0.125316 11 C 0.125287 12 H 0.125292 13 H 0.079872 14 H 0.079848 15 C -0.065295 16 H 0.072235 17 C -0.065279 18 H 0.072242 19 O -0.489186 20 O -0.489280 21 C 0.299599 22 H 0.108945 23 H 0.099402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016005 2 C -0.038390 3 C -0.038385 4 C 0.016070 9 C 0.250738 11 C 0.250579 15 C 0.006940 17 C 0.006963 19 O -0.489186 20 O -0.489280 21 C 0.507946 Electronic spatial extent (au): = 1460.8588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3016 Y= 0.0006 Z= -0.2279 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0153 YY= -66.3016 ZZ= -61.1334 XY= 0.0020 XZ= 2.5786 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5319 YY= -1.8181 ZZ= 3.3500 XY= 0.0020 XZ= 2.5786 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3760 YYY= -0.0065 ZZZ= -4.4606 XYY= -4.5793 XXY= 0.0099 XXZ= 2.4181 XZZ= 4.3625 YZZ= 0.0034 YYZ= -4.5690 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8267 YYYY= -454.4631 ZZZZ= -400.8138 XXXY= 0.0233 XXXZ= 25.0715 YYYX= -0.0015 YYYZ= 0.0022 ZZZX= -1.5704 ZZZY= -0.0141 XXYY= -270.1205 XXZZ= -230.5295 YYZZ= -137.1140 XXYZ= 0.0143 YYXZ= 2.4996 ZZXY= -0.0042 N-N= 6.508648771710D+02 E-N=-2.466744073741D+03 KE= 4.958816169236D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d,p)|C9H12O2|XS3015|22 -Jan-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.7267791 926,-0.7790601001,1.43879902|C,1.1741839658,-1.3641788507,0.11509606|C ,1.1732878574,1.3638839331,0.1148001543|C,0.7267903608,0.7786333122,1. 4388311647|H,-0.2555172721,-1.1838683861,1.7032190484|H,1.4155544221,- 1.1420474552,2.2129717885|H,-0.2553004236,1.1834142289,1.7039825257|H, 1.4161921141,1.1415925288,2.2124413858|C,-0.7388472138,-0.6946609803,- 0.9983214165|H,-0.4571738323,-1.342402176,-1.811085614|C,-0.7384293229 ,0.6950248742,-0.9980066109|H,-0.457545887,1.3425661137,-1.8112547841| H,1.0717645528,2.4434344011,0.0205206286|H,1.0727206447,-2.4437000283, 0.0204873434|C,2.117871677,0.7035283375,-0.6568262767|H,2.6853338476,1 .2443614439,-1.4105835986|C,2.1180844923,-0.7033520134,-0.6567923422|H ,2.6857226877,-1.2440230103,-1.4105467124|O,-1.8207857679,-1.147804391 3,-0.2473692558|O,-1.8206424637,1.148122307,-0.2471099635|C,-2.4289462 813,0.0001651961,0.3378987039|H,-3.5063202591,0.0002140574,0.125158627 7|H,-2.2604890912,-0.0000213421,1.4239241237||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.506565|RMSD=6.926e-009|RMSF=8.976e-006|Dipole=-0.11 57152,-0.0002678,-0.0934351|Quadrupole=-1.0118332,-1.3517351,2.3635682 ,0.0004346,-2.0298664,0.0001833|PG=C01 [X(C9H12O2)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 27 minutes 19.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:47:48 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7267791926,-0.7790601001,1.43879902 C,0,1.1741839658,-1.3641788507,0.11509606 C,0,1.1732878574,1.3638839331,0.1148001543 C,0,0.7267903608,0.7786333122,1.4388311647 H,0,-0.2555172721,-1.1838683861,1.7032190484 H,0,1.4155544221,-1.1420474552,2.2129717885 H,0,-0.2553004236,1.1834142289,1.7039825257 H,0,1.4161921141,1.1415925288,2.2124413858 C,0,-0.7388472138,-0.6946609803,-0.9983214165 H,0,-0.4571738323,-1.342402176,-1.811085614 C,0,-0.7384293229,0.6950248742,-0.9980066109 H,0,-0.457545887,1.3425661137,-1.8112547841 H,0,1.0717645528,2.4434344011,0.0205206286 H,0,1.0727206447,-2.4437000283,0.0204873434 C,0,2.117871677,0.7035283375,-0.6568262767 H,0,2.6853338476,1.2443614439,-1.4105835986 C,0,2.1180844923,-0.7033520134,-0.6567923422 H,0,2.6857226877,-1.2440230103,-1.4105467124 O,0,-1.8207857679,-1.1478043913,-0.2473692558 O,0,-1.8206424637,1.148122307,-0.2471099635 C,0,-2.4289462813,0.0001651961,0.3378987039 H,0,-3.5063202591,0.0002140574,0.1251586277 H,0,-2.2604890912,-0.0000213421,1.4239241237 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5577 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3125 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3869 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5149 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.3109 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0884 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.387 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(5,23) 2.3451 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.3452 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3897 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.3928 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0768 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.393 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0875 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4069 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0875 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4249 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4248 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7229 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4638 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6475 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6996 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.3042 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6825 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 93.7021 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5649 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.2189 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 99.6825 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 99.0385 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.1871 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 93.7401 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.5565 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.2007 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 99.6834 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 99.0727 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.1811 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7252 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.6983 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.3051 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4645 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.6404 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6868 calculate D2E/DX2 analytically ! ! A25 A(1,5,23) 123.481 calculate D2E/DX2 analytically ! ! A26 A(4,7,23) 123.4696 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 88.4449 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 106.8079 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 106.788 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 126.9872 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 114.485 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 108.9935 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 106.8455 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 88.5011 calculate D2E/DX2 analytically ! ! A35 A(3,11,20) 106.7968 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 126.959 calculate D2E/DX2 analytically ! ! A37 A(9,11,20) 108.9756 calculate D2E/DX2 analytically ! ! A38 A(12,11,20) 114.4667 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 120.2776 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 118.4375 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.8185 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 118.4501 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 120.2719 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.8166 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.912 calculate D2E/DX2 analytically ! ! A46 A(11,20,21) 106.9152 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3523 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8281 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8976 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8327 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.9032 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 109.9871 calculate D2E/DX2 analytically ! ! A53 A(5,23,7) 60.6263 calculate D2E/DX2 analytically ! ! A54 A(5,23,21) 104.4081 calculate D2E/DX2 analytically ! ! A55 A(7,23,21) 104.4174 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.0244 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.6033 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.6771 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 54.9458 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -47.6331 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 157.6472 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.3566 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 66.7777 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -87.9419 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0402 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.7837 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.6187 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.7017 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0418 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.6394 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.7058 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.5507 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0469 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,23) -101.7106 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,23) 23.8505 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,23) 142.6193 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -166.7335 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 64.9126 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -51.5908 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -50.0076 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -178.3614 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) 65.1352 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 71.8677 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -56.4861 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) -172.9895 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -34.5104 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 159.3044 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 65.1795 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -101.0057 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 171.6742 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 5.489 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 70.0098 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -54.9608 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -169.3733 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 172.6074 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 47.6368 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -66.7758 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -32.7515 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.722 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 87.8654 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -64.9007 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 166.7473 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,20) 51.6048 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 178.3733 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 50.0213 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,20) -65.1213 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 56.4939 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -71.8581 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,20) 172.9993 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -159.2748 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 34.5632 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 100.9738 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -65.1882 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -5.5414 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -171.7035 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,23) -23.9137 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,23) 101.6499 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,23) -142.6857 calculate D2E/DX2 analytically ! ! D64 D(1,5,23,7) -25.8185 calculate D2E/DX2 analytically ! ! D65 D(1,5,23,21) 72.831 calculate D2E/DX2 analytically ! ! D66 D(4,7,23,5) 25.8465 calculate D2E/DX2 analytically ! ! D67 D(4,7,23,21) -72.7872 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) -0.0019 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 101.1622 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,20) -115.0512 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -101.073 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 0.0912 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,20) 143.8778 calculate D2E/DX2 analytically ! ! D74 D(19,9,11,3) 115.0264 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,12) -143.8095 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,20) -0.0229 calculate D2E/DX2 analytically ! ! D77 D(2,9,19,21) 109.4204 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,21) -154.4808 calculate D2E/DX2 analytically ! ! D79 D(11,9,19,21) -5.6208 calculate D2E/DX2 analytically ! ! D80 D(3,11,20,21) -109.4234 calculate D2E/DX2 analytically ! ! D81 D(9,11,20,21) 5.6574 calculate D2E/DX2 analytically ! ! D82 D(12,11,20,21) 154.4151 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) -0.0227 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) 166.2271 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -166.25 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) -0.0002 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0178 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 128.3927 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -110.4809 calculate D2E/DX2 analytically ! ! D90 D(11,20,21,19) -9.0318 calculate D2E/DX2 analytically ! ! D91 D(11,20,21,22) -128.4037 calculate D2E/DX2 analytically ! ! D92 D(11,20,21,23) 110.4634 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,5) 27.5575 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,7) 90.3732 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,5) -90.3715 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,7) -27.5557 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,5) 148.5884 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,7) -148.5959 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 0.726779 -0.779060 1.438799 2 6 0 1.174184 -1.364179 0.115096 3 6 0 1.173288 1.363884 0.114800 4 6 0 0.726790 0.778633 1.438831 5 1 0 -0.255517 -1.183868 1.703219 6 1 0 1.415554 -1.142047 2.212972 7 1 0 -0.255300 1.183414 1.703983 8 1 0 1.416192 1.141593 2.212441 9 6 0 -0.738847 -0.694661 -0.998321 10 1 0 -0.457174 -1.342402 -1.811086 11 6 0 -0.738429 0.695025 -0.998007 12 1 0 -0.457546 1.342566 -1.811255 13 1 0 1.071765 2.443434 0.020521 14 1 0 1.072721 -2.443700 0.020487 15 6 0 2.117872 0.703528 -0.656826 16 1 0 2.685334 1.244361 -1.410584 17 6 0 2.118084 -0.703352 -0.656792 18 1 0 2.685723 -1.244023 -1.410547 19 8 0 -1.820786 -1.147804 -0.247369 20 8 0 -1.820642 1.148122 -0.247110 21 6 0 -2.428946 0.000165 0.337899 22 1 0 -3.506320 0.000214 0.125159 23 1 0 -2.260489 -0.000021 1.423924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514835 0.000000 3 C 2.558232 2.728063 0.000000 4 C 1.557693 2.558140 1.514905 0.000000 5 H 1.094849 2.144456 3.324996 2.210485 0.000000 6 H 1.097959 2.123366 3.277302 2.182362 1.747592 7 H 2.210454 3.325390 2.144513 1.094831 2.367283 8 H 2.182366 3.276632 2.123326 1.097947 2.908898 9 C 2.845126 2.312497 3.022070 3.202874 2.787697 10 H 3.504404 2.524278 3.700193 4.057403 3.523654 11 C 3.202778 3.022814 2.310925 2.844651 3.325667 12 H 4.057927 3.701329 2.523839 3.504815 4.333037 13 H 3.537654 3.810164 1.088405 2.214086 4.213131 14 H 2.214116 1.088399 3.810079 3.537626 2.486559 15 C 2.919735 2.400380 1.386981 2.516451 3.842532 16 H 4.006139 3.378721 2.151131 3.488834 4.923482 17 C 2.516538 1.386886 2.400304 2.919524 3.381499 18 H 3.488900 2.150993 3.378657 4.005934 4.283696 19 O 3.077210 3.024573 3.924821 3.611728 2.501232 20 O 3.611880 3.925791 3.023434 3.077066 3.419295 21 C 3.431877 3.859226 3.858185 3.431725 2.826629 22 H 4.500228 4.875325 4.874263 4.500100 3.802637 23 H 3.087215 3.920578 3.919804 3.087129 2.345082 6 7 8 9 10 6 H 0.000000 7 H 2.908367 0.000000 8 H 2.283640 1.747617 0.000000 9 C 3.892815 3.326174 4.280773 0.000000 10 H 4.443005 4.333152 5.086108 1.076798 0.000000 11 C 4.280755 2.787953 3.892145 1.389686 2.211631 12 H 5.086866 3.524645 4.443131 2.211399 2.684968 13 H 4.216718 2.486523 2.572536 3.763509 4.474929 14 H 2.572707 4.213520 4.216273 2.716411 2.628325 15 C 3.483553 3.381664 2.986126 3.198812 3.485542 16 H 4.520779 4.283873 3.840259 3.956613 4.089878 17 C 2.986896 3.842668 3.482668 2.877286 2.893568 18 H 3.841043 4.923653 4.519835 3.492765 3.169844 19 O 4.065367 3.419517 4.665837 1.392788 2.083870 20 O 4.665817 2.501660 4.065284 2.265050 3.241570 21 C 4.427272 2.826836 4.427398 2.263781 3.210686 22 H 5.467044 3.802864 5.467232 3.066589 3.853434 23 H 3.929391 2.345151 3.929762 2.943670 3.939444 11 12 13 14 15 11 C 0.000000 12 H 1.076837 0.000000 13 H 2.714984 2.627946 0.000000 14 H 3.764198 4.475802 4.887135 0.000000 15 C 2.876618 2.893761 2.140190 3.384692 0.000000 16 H 3.492012 3.169838 2.467679 4.272035 1.087504 17 C 3.198680 3.486034 3.384642 2.140165 1.406880 18 H 3.956629 4.090373 4.272020 2.467561 2.164141 19 O 2.265165 3.241312 4.619048 3.181740 4.371282 20 O 1.392957 2.083840 3.180484 4.619994 3.984649 21 C 2.263917 3.210502 4.280802 4.281927 4.707202 22 H 3.066836 3.853133 5.190292 5.191463 5.721686 23 H 2.943723 3.939483 4.363935 4.364801 4.898423 16 17 18 19 20 16 H 0.000000 17 C 2.164154 0.000000 18 H 2.488384 1.087513 0.000000 19 O 5.232651 3.984955 4.655197 0.000000 20 O 4.654756 4.371426 5.232903 2.295927 0.000000 21 C 5.546267 4.707423 5.546612 1.424862 1.424807 22 H 6.499461 5.721921 6.499839 2.073102 2.073110 23 H 5.834731 4.898567 5.834962 2.074600 2.074621 21 22 23 21 C 0.000000 22 H 1.098177 0.000000 23 H 1.099013 1.799691 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 -0.787410 0.779703 1.415789 2 6 0 -1.192077 1.364064 0.078070 3 6 0 -1.190760 -1.363999 0.079225 4 6 0 -0.787187 -0.777990 1.416633 5 1 0 0.185808 1.184813 1.711470 6 1 0 -1.500795 1.142975 2.167208 7 1 0 0.185924 -1.182469 1.713460 8 1 0 -1.501071 -1.140665 2.167848 9 6 0 0.755893 0.694292 -0.972864 10 1 0 0.500421 1.341566 -1.794608 11 6 0 0.755675 -0.695394 -0.971838 12 1 0 0.501204 -1.343402 -1.793366 13 1 0 -1.086092 -2.443580 -0.011176 14 1 0 -1.087784 2.443553 -0.013788 15 6 0 -2.110124 -0.704200 -0.722741 16 1 0 -2.652956 -1.245517 -1.494086 17 6 0 -2.110550 0.702681 -0.723447 18 1 0 -2.653722 1.242867 -1.495359 19 8 0 1.813038 1.148004 -0.187722 20 8 0 1.813233 -1.147922 -0.186270 21 6 0 2.402224 0.000439 0.417411 22 1 0 3.485886 0.000461 0.239450 23 1 0 2.198907 0.001158 1.497453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116223 1.0147117 0.9502719 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8648771710 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\TS_631G_freeze_exo.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=329173426. 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) = -500.506565020 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-12 2.48D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.12D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17743 -19.17738 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18676 -10.18672 -10.18060 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44092 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37335 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18615 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22860 0.23590 0.24203 0.24833 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56782 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61229 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74799 Alpha virt. eigenvalues -- 0.76530 0.78406 0.78729 0.79537 0.81923 Alpha virt. eigenvalues -- 0.83516 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90078 0.91503 Alpha virt. eigenvalues -- 0.92341 0.94175 0.99478 1.00113 1.01424 Alpha virt. eigenvalues -- 1.01441 1.07570 1.08803 1.09965 1.13570 Alpha virt. eigenvalues -- 1.13782 1.17552 1.19387 1.23494 1.25416 Alpha virt. eigenvalues -- 1.32782 1.33253 1.35519 1.37547 1.37718 Alpha virt. eigenvalues -- 1.39085 1.42797 1.45749 1.46390 1.53863 Alpha virt. eigenvalues -- 1.58276 1.62005 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72682 1.75095 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86685 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93851 1.94830 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04341 2.05467 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26458 2.27528 2.29602 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33015 2.35664 2.37028 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44436 2.44811 Alpha virt. eigenvalues -- 2.45640 2.48156 2.48249 2.50094 2.53534 Alpha virt. eigenvalues -- 2.54171 2.55560 2.58450 2.59447 2.60119 Alpha virt. eigenvalues -- 2.60714 2.63137 2.63889 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81130 Alpha virt. eigenvalues -- 2.82601 2.85035 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11398 Alpha virt. eigenvalues -- 3.24276 3.24908 3.26567 3.26794 3.27987 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05930 4.18899 Alpha virt. eigenvalues -- 4.21724 4.35458 4.41710 4.49211 4.52874 Alpha virt. eigenvalues -- 4.57794 4.65497 4.82765 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950555 0.372389 -0.034992 0.338142 0.362151 0.385665 2 C 0.372389 4.971010 -0.023910 -0.035001 -0.033728 -0.039897 3 C -0.034992 -0.023910 4.971212 0.372334 0.001528 0.002441 4 C 0.338142 -0.035001 0.372334 4.950600 -0.028217 -0.033947 5 H 0.362151 -0.033728 0.001528 -0.028217 0.642339 -0.042537 6 H 0.385665 -0.039897 0.002441 -0.033947 -0.042537 0.636251 7 H -0.028223 0.001534 -0.033730 0.362168 -0.013679 0.004603 8 H -0.033934 0.002432 -0.039890 0.385651 0.004606 -0.014118 9 C -0.004375 0.112197 -0.007056 -0.014418 -0.010801 0.001978 10 H 0.000391 -0.018239 0.001022 0.000296 0.000553 -0.000067 11 C -0.014387 -0.007039 0.112383 -0.004437 0.000516 0.000382 12 H 0.000295 0.001024 -0.018313 0.000398 -0.000050 0.000004 13 H 0.005246 0.000126 0.372412 -0.049686 -0.000161 -0.000120 14 H -0.049693 0.372419 0.000125 0.005247 -0.001262 -0.000942 15 C -0.029563 -0.048963 0.546044 -0.028113 0.001088 0.001734 16 H -0.000095 0.005961 -0.050188 0.005509 0.000018 -0.000001 17 C -0.028141 0.546293 -0.048922 -0.029570 0.003709 -0.006023 18 H 0.005510 -0.050183 0.005962 -0.000096 -0.000209 -0.000043 19 O -0.005151 -0.010659 -0.000382 0.000398 0.013121 0.000032 20 O 0.000393 -0.000380 -0.010675 -0.005143 0.000136 -0.000028 21 C -0.000351 0.000224 0.000222 -0.000348 -0.000769 -0.000020 22 H 0.000060 -0.000072 -0.000072 0.000060 0.000255 -0.000002 23 H 0.000444 0.000700 0.000702 0.000440 -0.002382 0.000089 7 8 9 10 11 12 1 C -0.028223 -0.033934 -0.004375 0.000391 -0.014387 0.000295 2 C 0.001534 0.002432 0.112197 -0.018239 -0.007039 0.001024 3 C -0.033730 -0.039890 -0.007056 0.001022 0.112383 -0.018313 4 C 0.362168 0.385651 -0.014418 0.000296 -0.004437 0.000398 5 H -0.013679 0.004606 -0.010801 0.000553 0.000516 -0.000050 6 H 0.004603 -0.014118 0.001978 -0.000067 0.000382 0.000004 7 H 0.642307 -0.042521 0.000518 -0.000050 -0.010773 0.000553 8 H -0.042521 0.636231 0.000382 0.000004 0.001982 -0.000067 9 C 0.000518 0.000382 4.864724 0.393089 0.487560 -0.041980 10 H -0.000050 0.000004 0.393089 0.570451 -0.041986 -0.000317 11 C -0.010773 0.001982 0.487560 -0.041986 4.864920 0.393092 12 H 0.000553 -0.000067 -0.041980 -0.000317 0.393092 0.570565 13 H -0.001263 -0.000943 0.001182 -0.000035 -0.008899 -0.000753 14 H -0.000161 -0.000120 -0.008873 -0.000746 0.001177 -0.000035 15 C 0.003715 -0.006037 -0.022339 0.002091 -0.017817 -0.004307 16 H -0.000209 -0.000043 -0.000047 0.000019 0.000520 0.000359 17 C 0.001087 0.001739 -0.017667 -0.004303 -0.022302 0.002085 18 H 0.000018 -0.000001 0.000523 0.000357 -0.000046 0.000019 19 O 0.000135 -0.000028 0.227863 -0.035459 -0.039776 0.002529 20 O 0.013101 0.000032 -0.039764 0.002531 0.227762 -0.035470 21 C -0.000767 -0.000020 -0.056679 0.005405 -0.056683 0.005402 22 H 0.000254 -0.000002 0.003809 0.000072 0.003814 0.000072 23 H -0.002376 0.000089 0.004753 -0.000396 0.004747 -0.000396 13 14 15 16 17 18 1 C 0.005246 -0.049693 -0.029563 -0.000095 -0.028141 0.005510 2 C 0.000126 0.372419 -0.048963 0.005961 0.546293 -0.050183 3 C 0.372412 0.000125 0.546044 -0.050188 -0.048922 0.005962 4 C -0.049686 0.005247 -0.028113 0.005509 -0.029570 -0.000096 5 H -0.000161 -0.001262 0.001088 0.000018 0.003709 -0.000209 6 H -0.000120 -0.000942 0.001734 -0.000001 -0.006023 -0.000043 7 H -0.001263 -0.000161 0.003715 -0.000209 0.001087 0.000018 8 H -0.000943 -0.000120 -0.006037 -0.000043 0.001739 -0.000001 9 C 0.001182 -0.008873 -0.022339 -0.000047 -0.017667 0.000523 10 H -0.000035 -0.000746 0.002091 0.000019 -0.004303 0.000357 11 C -0.008899 0.001177 -0.017817 0.000520 -0.022302 -0.000046 12 H -0.000753 -0.000035 -0.004307 0.000359 0.002085 0.000019 13 H 0.644885 -0.000005 -0.041027 -0.008625 0.007436 -0.000152 14 H -0.000005 0.644884 0.007434 -0.000152 -0.041025 -0.008628 15 C -0.041027 0.007434 4.861879 0.376966 0.511651 -0.050034 16 H -0.008625 -0.000152 0.376966 0.655779 -0.050015 -0.007978 17 C 0.007436 -0.041025 0.511651 -0.050015 4.861404 0.376956 18 H -0.000152 -0.008628 -0.050034 -0.007978 0.376956 0.655796 19 O -0.000013 0.000538 0.000487 0.000001 0.000580 -0.000015 20 O 0.000539 -0.000013 0.000585 -0.000015 0.000486 0.000001 21 C -0.000030 -0.000030 -0.000122 0.000000 -0.000122 0.000000 22 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 23 H 0.000012 0.000012 -0.000064 0.000000 -0.000063 0.000000 19 20 21 22 23 1 C -0.005151 0.000393 -0.000351 0.000060 0.000444 2 C -0.010659 -0.000380 0.000224 -0.000072 0.000700 3 C -0.000382 -0.010675 0.000222 -0.000072 0.000702 4 C 0.000398 -0.005143 -0.000348 0.000060 0.000440 5 H 0.013121 0.000136 -0.000769 0.000255 -0.002382 6 H 0.000032 -0.000028 -0.000020 -0.000002 0.000089 7 H 0.000135 0.013101 -0.000767 0.000254 -0.002376 8 H -0.000028 0.000032 -0.000020 -0.000002 0.000089 9 C 0.227863 -0.039764 -0.056679 0.003809 0.004753 10 H -0.035459 0.002531 0.005405 0.000072 -0.000396 11 C -0.039776 0.227762 -0.056683 0.003814 0.004747 12 H 0.002529 -0.035470 0.005402 0.000072 -0.000396 13 H -0.000013 0.000539 -0.000030 0.000000 0.000012 14 H 0.000538 -0.000013 -0.000030 0.000000 0.000012 15 C 0.000487 0.000585 -0.000122 0.000006 -0.000064 16 H 0.000001 -0.000015 0.000000 0.000000 0.000000 17 C 0.000580 0.000486 -0.000122 0.000006 -0.000063 18 H -0.000015 0.000001 0.000000 0.000000 0.000000 19 O 8.207551 -0.042329 0.255497 -0.035066 -0.050669 20 O -0.042329 8.207706 0.255569 -0.035072 -0.050673 21 C 0.255497 0.255569 4.546160 0.376629 0.371237 22 H -0.035066 -0.035072 0.376629 0.650558 -0.074253 23 H -0.050669 -0.050673 0.371237 -0.074253 0.698644 Mulliken charges: 1 1 C -0.192337 2 C -0.118237 3 C -0.118258 4 C -0.192264 5 H 0.103776 6 H 0.104567 7 H 0.103759 8 H 0.104575 9 C 0.125420 10 H 0.125316 11 C 0.125288 12 H 0.125292 13 H 0.079872 14 H 0.079848 15 C -0.065294 16 H 0.072235 17 C -0.065278 18 H 0.072242 19 O -0.489187 20 O -0.489280 21 C 0.299599 22 H 0.108945 23 H 0.099402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016005 2 C -0.038389 3 C -0.038386 4 C 0.016070 9 C 0.250737 11 C 0.250580 15 C 0.006940 17 C 0.006964 19 O -0.489187 20 O -0.489280 21 C 0.507946 APT charges: 1 1 C 0.066256 2 C 0.120863 3 C 0.121367 4 C 0.066263 5 H -0.019686 6 H -0.040486 7 H -0.019697 8 H -0.040471 9 C 0.343872 10 H 0.009992 11 C 0.343404 12 H 0.009902 13 H -0.025325 14 H -0.025338 15 C -0.101523 16 H 0.003846 17 C -0.100751 18 H 0.003813 19 O -0.677226 20 O -0.676769 21 C 0.781721 22 H -0.076114 23 H -0.067914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006084 2 C 0.095525 3 C 0.096043 4 C 0.006095 9 C 0.353864 11 C 0.353306 15 C -0.097677 17 C -0.096938 19 O -0.677226 20 O -0.676769 21 C 0.637693 Electronic spatial extent (au): = 1460.8588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3016 Y= 0.0006 Z= -0.2279 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0153 YY= -66.3016 ZZ= -61.1334 XY= 0.0020 XZ= 2.5786 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5319 YY= -1.8181 ZZ= 3.3500 XY= 0.0020 XZ= 2.5786 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3759 YYY= -0.0065 ZZZ= -4.4606 XYY= -4.5793 XXY= 0.0099 XXZ= 2.4181 XZZ= 4.3625 YZZ= 0.0034 YYZ= -4.5690 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8266 YYYY= -454.4631 ZZZZ= -400.8138 XXXY= 0.0233 XXXZ= 25.0715 YYYX= -0.0015 YYYZ= 0.0022 ZZZX= -1.5704 ZZZY= -0.0141 XXYY= -270.1205 XXZZ= -230.5295 YYZZ= -137.1140 XXYZ= 0.0143 YYXZ= 2.4996 ZZXY= -0.0042 N-N= 6.508648771710D+02 E-N=-2.466744073887D+03 KE= 4.958816166924D+02 Exact polarizability: 122.004 0.008 97.332 6.359 0.004 86.881 Approx polarizability: 206.158 0.041 182.114 7.887 -0.009 129.078 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 --- -530.8471 -6.6020 -0.0009 -0.0008 -0.0007 1.3181 Low frequencies --- 12.5668 99.4479 123.0127 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.7015039 4.9889215 9.1250243 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 -- -530.8470 99.4433 123.0094 Red. masses -- 6.9482 4.2786 2.4440 Frc consts -- 1.1536 0.0249 0.0218 IR Inten -- 0.4249 0.0079 10.1692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.08 0.15 -0.02 -0.02 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 0.08 0.15 0.02 -0.02 0.00 0.04 5 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.07 6 1 -0.11 0.02 -0.10 -0.07 0.10 0.01 -0.05 -0.01 0.02 7 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.07 8 1 -0.11 -0.02 -0.10 0.07 0.10 -0.01 -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 0.15 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 14 1 0.15 -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 1 -0.16 0.00 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 17 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 18 1 -0.16 0.00 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.16 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.16 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.6484 174.5203 202.7800 Red. masses -- 4.5334 4.1134 1.8505 Frc consts -- 0.0491 0.0738 0.0448 IR Inten -- 0.0177 0.5915 0.0375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.22 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 0.22 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 0.31 -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 0.31 0.01 -0.02 -0.42 0.21 -0.10 9 6 -0.06 0.07 0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 10 1 0.09 0.09 0.05 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 -0.05 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 1 -0.16 -0.05 0.15 -0.16 0.00 0.13 0.06 -0.03 -0.06 17 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 18 1 0.16 -0.05 -0.15 -0.16 0.00 0.13 -0.06 -0.03 0.06 19 8 -0.08 0.02 0.18 -0.12 0.00 0.10 -0.04 0.01 0.05 20 8 0.08 0.02 -0.18 -0.12 0.00 0.10 0.04 0.01 -0.05 21 6 0.00 -0.02 0.00 -0.18 0.00 0.15 0.00 0.00 0.00 22 1 0.00 0.06 0.00 -0.16 0.00 0.25 0.00 0.04 0.00 23 1 0.00 -0.21 0.00 -0.28 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 245.0930 279.5322 370.5823 Red. masses -- 6.9595 4.5364 3.0120 Frc consts -- 0.2463 0.2088 0.2437 IR Inten -- 0.3913 0.2732 0.6253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 2 6 -0.05 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.05 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 4 6 0.04 0.07 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 5 1 -0.05 0.10 0.05 0.00 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 -0.05 0.00 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 -0.11 0.00 0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.18 11 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.11 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 -0.01 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 14 1 0.01 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 15 6 0.02 0.12 -0.04 0.25 0.00 -0.08 0.04 0.00 -0.12 16 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.14 -0.02 -0.18 17 6 -0.02 0.12 0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 18 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.14 0.02 -0.18 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 508.0420 539.5065 593.4919 Red. masses -- 4.7299 3.9854 3.8660 Frc consts -- 0.7193 0.6835 0.8023 IR Inten -- 6.1521 0.9450 0.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.05 -0.03 -0.14 -0.16 0.02 0.06 0.05 2 6 -0.11 0.05 0.01 -0.02 0.03 -0.14 0.10 -0.04 0.01 3 6 0.11 0.05 -0.01 0.02 0.03 0.14 -0.10 -0.02 -0.01 4 6 0.02 -0.12 0.05 0.03 -0.14 0.16 -0.01 0.07 -0.04 5 1 0.01 -0.11 -0.18 -0.08 -0.09 -0.12 -0.05 0.08 0.25 6 1 0.10 -0.11 0.06 -0.09 -0.08 -0.25 -0.17 0.03 -0.11 7 1 -0.01 -0.11 0.18 0.08 -0.09 0.12 0.06 0.08 -0.25 8 1 -0.10 -0.11 -0.06 0.09 -0.09 0.25 0.18 0.03 0.12 9 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.19 10 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.25 -0.04 -0.24 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 -0.23 -0.04 0.23 13 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.01 0.02 14 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.03 -0.01 15 6 -0.13 0.05 0.20 0.21 0.14 0.00 0.03 -0.06 -0.17 16 1 -0.30 -0.03 0.37 0.46 0.05 -0.11 0.17 0.03 -0.33 17 6 0.13 0.05 -0.20 -0.21 0.14 0.00 -0.04 -0.07 0.16 18 1 0.30 -0.03 -0.37 -0.46 0.05 0.11 -0.18 0.05 0.33 19 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 20 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.1515 707.7673 745.3529 Red. masses -- 5.3880 1.2407 5.5105 Frc consts -- 1.1244 0.3662 1.8037 IR Inten -- 0.8522 29.6000 2.0123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.19 0.00 0.00 -0.02 0.02 -0.01 0.00 2 6 0.02 0.31 -0.02 0.02 -0.05 -0.01 0.01 -0.01 0.00 3 6 0.01 -0.31 -0.02 0.02 0.05 -0.01 0.01 0.01 0.00 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 0.05 0.00 0.02 -0.01 -0.03 0.04 0.08 6 1 -0.15 -0.11 -0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 7 1 -0.09 0.04 0.03 0.00 -0.02 -0.01 -0.03 -0.04 0.08 8 1 -0.13 0.12 -0.19 -0.01 0.01 -0.02 -0.05 0.04 -0.05 9 6 -0.04 -0.02 0.07 0.01 -0.02 0.03 0.09 0.02 0.08 10 1 -0.19 0.00 0.14 -0.27 0.06 0.20 -0.13 -0.22 -0.04 11 6 -0.06 0.02 0.08 0.01 0.02 0.03 0.09 -0.02 0.08 12 1 -0.22 0.00 0.16 -0.27 -0.06 0.20 -0.13 0.22 -0.04 13 1 0.05 -0.30 -0.09 0.39 0.11 -0.24 -0.20 -0.03 0.13 14 1 0.04 0.30 -0.10 0.39 -0.11 -0.24 -0.20 0.03 0.13 15 6 0.14 -0.03 0.16 -0.04 -0.02 0.04 0.03 0.01 -0.04 16 1 0.04 0.22 0.06 0.31 0.03 -0.24 -0.28 -0.07 0.23 17 6 0.14 0.02 0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 18 1 0.03 -0.21 0.09 0.31 -0.03 -0.24 -0.28 0.07 0.23 19 8 -0.01 0.01 -0.01 -0.01 0.04 0.00 0.00 0.35 0.00 20 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.35 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.12 0.00 -0.12 22 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 23 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 779.3061 811.9180 832.3471 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2623 0.0099 19.5218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.03 0.02 0.02 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 -0.02 -0.02 -0.01 0.06 5 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.06 6 1 0.16 0.12 0.15 0.06 0.03 0.10 -0.07 0.02 -0.16 7 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.02 -0.06 8 1 0.15 -0.12 0.15 -0.06 0.03 -0.10 0.07 0.01 0.16 9 6 -0.01 0.02 0.01 0.08 -0.08 0.02 0.08 -0.05 0.04 10 1 0.36 -0.21 -0.32 -0.19 0.06 0.23 -0.36 0.21 0.41 11 6 -0.01 -0.02 0.01 -0.08 -0.08 -0.02 -0.08 -0.05 -0.04 12 1 0.36 0.21 -0.31 0.19 0.06 -0.23 0.36 0.21 -0.41 13 1 0.07 -0.03 -0.09 -0.47 -0.14 0.25 0.18 0.05 -0.11 14 1 0.07 0.03 -0.08 0.47 -0.14 -0.25 -0.18 0.05 0.11 15 6 -0.03 0.00 0.03 0.09 0.04 -0.02 -0.06 -0.01 0.00 16 1 0.22 0.09 -0.22 -0.13 0.00 0.16 0.14 0.04 -0.18 17 6 -0.03 0.00 0.03 -0.09 0.04 0.02 0.06 -0.01 0.00 18 1 0.22 -0.09 -0.22 0.13 0.00 -0.16 -0.14 0.04 0.18 19 8 0.01 0.04 0.00 0.04 0.05 0.03 -0.01 0.01 -0.01 20 8 0.01 -0.04 0.00 -0.04 0.05 -0.03 0.01 0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 837.2268 851.7604 874.7523 Red. masses -- 2.0570 1.5305 3.3626 Frc consts -- 0.8495 0.6542 1.5160 IR Inten -- 0.0192 0.2203 18.2342 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.09 -0.04 0.07 0.09 -0.02 0.01 -0.01 2 6 -0.03 0.07 -0.04 0.02 0.06 -0.06 0.00 -0.04 0.01 3 6 -0.03 -0.07 -0.04 0.02 -0.06 -0.06 0.00 -0.04 -0.01 4 6 0.11 -0.13 0.09 -0.04 -0.07 0.09 0.02 0.01 0.01 5 1 -0.09 0.41 0.35 0.13 -0.15 -0.15 -0.01 0.04 -0.06 6 1 -0.22 -0.18 -0.07 0.21 0.31 0.21 0.01 0.03 0.01 7 1 -0.09 -0.41 0.35 0.13 0.15 -0.15 0.01 0.03 0.06 8 1 -0.22 0.18 -0.07 0.21 -0.31 0.21 -0.01 0.03 -0.01 9 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.18 -0.08 10 1 0.06 -0.05 -0.05 -0.19 0.12 0.17 -0.34 0.37 0.18 11 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.18 0.08 12 1 0.06 0.05 -0.06 -0.19 -0.12 0.17 0.34 0.38 -0.18 13 1 -0.02 -0.06 -0.22 0.13 -0.04 -0.20 -0.23 -0.07 0.10 14 1 -0.02 0.06 -0.21 0.13 0.04 -0.20 0.23 -0.07 -0.10 15 6 -0.05 -0.01 -0.04 0.01 -0.01 -0.04 0.04 0.02 -0.03 16 1 0.01 0.02 -0.11 -0.27 0.01 0.14 -0.14 0.01 0.11 17 6 -0.05 0.01 -0.04 0.01 0.01 -0.04 -0.04 0.02 0.03 18 1 0.00 -0.02 -0.11 -0.27 -0.01 0.14 0.14 0.01 -0.11 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 22 23 24 A A A Frequencies -- 921.8773 946.4877 959.9871 Red. masses -- 2.2157 3.2340 1.2931 Frc consts -- 1.1095 1.7070 0.7021 IR Inten -- 0.4021 51.2985 1.5233 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 -0.04 0.01 0.06 3 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.04 -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 -0.06 0.05 -0.01 -0.15 0.02 7 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.02 -0.01 0.01 8 1 -0.05 -0.20 -0.21 0.00 -0.06 -0.05 -0.01 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 0.10 0.11 -0.40 -0.21 -0.07 0.11 -0.20 -0.14 11 6 -0.03 0.00 -0.01 0.04 -0.02 0.03 0.00 0.03 0.03 12 1 0.01 0.10 -0.11 0.40 -0.21 0.07 0.12 0.20 -0.15 13 1 -0.05 0.11 0.25 -0.04 0.03 0.07 0.50 0.07 -0.16 14 1 0.05 0.11 -0.25 0.04 0.03 -0.07 0.50 -0.07 -0.16 15 6 0.04 -0.04 0.04 -0.01 -0.01 0.03 0.03 -0.03 -0.05 16 1 0.21 -0.24 0.07 0.20 -0.04 -0.10 -0.25 -0.10 0.20 17 6 -0.04 -0.04 -0.04 0.01 -0.01 -0.03 0.03 0.03 -0.04 18 1 -0.21 -0.24 -0.07 -0.19 -0.04 0.09 -0.24 0.10 0.20 19 8 -0.01 -0.03 -0.01 -0.02 0.17 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.03 0.01 0.02 0.17 0.03 -0.01 0.02 -0.01 21 6 0.00 0.05 0.00 0.00 -0.33 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 961.9273 1005.3566 1010.8894 Red. masses -- 1.7946 5.3327 1.7146 Frc consts -- 0.9783 3.1757 1.0324 IR Inten -- 10.6131 19.1834 7.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.07 -0.01 0.02 0.01 -0.02 -0.03 -0.08 2 6 -0.01 -0.10 0.01 0.02 -0.03 -0.04 -0.05 0.09 0.04 3 6 0.01 -0.10 -0.01 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 0.02 0.04 -0.07 -0.01 -0.02 0.00 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 0.13 0.04 0.12 0.00 -0.02 -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 -0.13 0.04 -0.12 -0.01 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 0.06 0.04 -0.01 0.15 -0.25 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 -0.06 0.04 0.00 0.15 0.25 0.08 -0.08 -0.01 0.05 13 1 -0.11 -0.11 -0.02 -0.24 0.00 0.02 -0.49 0.00 0.33 14 1 0.12 -0.11 0.01 -0.25 0.00 0.02 0.48 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 1 0.51 0.13 -0.33 0.09 0.01 -0.03 0.16 0.03 -0.28 17 6 0.03 0.04 -0.13 0.00 -0.01 0.03 0.08 -0.06 0.05 18 1 -0.52 0.13 0.33 0.09 -0.01 -0.04 -0.16 0.03 0.28 19 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 0.05 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.26 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1019.5524 1046.9806 1067.8823 Red. masses -- 2.7414 2.0066 2.0182 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2792 5.5863 94.0531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.06 0.17 0.02 -0.01 -0.01 0.02 -0.02 2 6 -0.05 -0.13 0.03 -0.07 -0.04 0.05 -0.03 0.00 0.04 3 6 -0.05 0.13 0.03 0.07 -0.04 -0.05 -0.03 0.00 0.04 4 6 -0.03 -0.15 -0.06 -0.17 0.02 0.01 -0.01 -0.02 -0.02 5 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.07 6 1 -0.04 0.17 -0.07 -0.26 -0.05 -0.37 0.00 -0.12 0.05 7 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.07 8 1 -0.04 -0.17 -0.07 0.26 -0.05 0.37 0.00 0.12 0.05 9 6 -0.01 -0.03 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.00 -0.13 -0.09 -0.05 0.00 -0.03 0.29 0.50 0.16 11 6 -0.01 0.03 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 12 1 0.00 0.13 -0.09 0.05 0.00 0.03 0.29 -0.50 0.16 13 1 -0.14 0.16 -0.32 -0.13 -0.07 0.06 0.14 0.03 -0.08 14 1 -0.15 -0.16 -0.32 0.13 -0.07 -0.06 0.14 -0.03 -0.08 15 6 0.11 0.10 0.06 0.03 0.02 0.06 0.01 0.03 0.00 16 1 -0.03 0.06 0.21 0.01 0.01 0.08 -0.06 0.08 0.02 17 6 0.11 -0.10 0.06 -0.03 0.02 -0.06 0.01 -0.03 0.00 18 1 -0.03 -0.06 0.21 -0.01 0.01 -0.08 -0.05 -0.08 0.02 19 8 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.07 0.00 0.06 20 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.00 0.06 21 6 0.04 0.00 0.03 0.00 0.01 0.00 -0.12 0.00 -0.13 22 1 0.04 0.00 0.04 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.02 0.00 0.03 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1092.6520 1107.5035 1152.1146 Red. masses -- 3.2121 1.6988 1.4847 Frc consts -- 2.2594 1.2276 1.1611 IR Inten -- 0.6385 0.6558 6.7061 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 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 -0.01 -0.06 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 -0.04 0.01 -0.06 0.00 0.00 0.00 4 6 -0.03 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 5 1 -0.01 0.04 0.08 0.01 -0.15 0.11 0.01 -0.03 0.02 6 1 -0.04 -0.01 -0.07 0.03 -0.25 0.12 -0.01 0.03 -0.02 7 1 0.01 0.04 -0.08 0.01 0.16 0.11 0.01 0.03 0.02 8 1 0.04 -0.01 0.07 0.03 0.25 0.12 -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 -0.11 -0.04 -0.03 -0.03 0.00 -0.02 0.00 -0.01 11 6 -0.13 0.00 -0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 12 1 -0.59 -0.11 0.04 -0.03 0.03 0.00 -0.02 0.00 -0.01 13 1 -0.04 -0.02 0.01 -0.11 0.03 -0.31 -0.02 0.00 -0.02 14 1 0.04 -0.02 -0.01 -0.11 -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 1 -0.01 0.01 0.02 -0.14 0.46 -0.10 0.01 -0.02 0.01 17 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 18 1 0.01 0.01 -0.02 -0.14 -0.46 -0.10 0.01 0.02 0.01 19 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 0.17 0.00 0.01 0.00 0.01 0.27 0.00 0.65 23 1 0.00 0.20 0.00 0.01 0.00 0.01 -0.61 0.00 -0.28 34 35 36 A A A Frequencies -- 1178.5413 1179.0377 1201.7520 Red. masses -- 1.1273 1.1697 1.0529 Frc consts -- 0.9226 0.9581 0.8959 IR Inten -- 41.0120 0.1788 0.0259 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 0.00 0.00 0.00 2 6 0.02 0.00 0.01 0.04 0.04 0.05 0.00 0.00 0.00 3 6 0.03 0.00 0.01 -0.04 0.04 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.06 0.28 -0.19 -0.02 0.08 -0.05 0.00 -0.01 0.00 6 1 0.02 -0.03 0.05 0.00 0.10 -0.04 0.00 0.01 0.00 7 1 -0.06 -0.29 -0.19 0.01 0.04 0.03 0.00 -0.01 0.00 8 1 0.02 0.02 0.05 0.01 0.11 0.05 0.00 0.01 0.00 9 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.01 0.02 0.04 0.00 0.01 0.01 -0.02 -0.03 -0.02 11 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 -0.01 -0.02 0.04 0.00 0.00 0.00 0.01 -0.03 0.02 13 1 0.20 -0.02 0.40 -0.28 0.05 -0.43 -0.01 0.00 -0.01 14 1 0.16 0.02 0.34 0.31 0.05 0.48 0.01 0.00 0.02 15 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.00 0.00 16 1 -0.18 0.40 -0.16 0.15 -0.33 0.13 0.00 -0.01 0.00 17 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 18 1 -0.16 -0.35 -0.14 -0.18 -0.38 -0.15 0.00 -0.01 0.00 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 -0.02 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 0.04 0.00 0.05 0.00 -0.02 0.00 0.00 0.70 0.00 23 1 -0.05 0.00 -0.01 0.00 0.02 0.00 0.00 -0.71 0.00 37 38 39 A A A Frequencies -- 1201.9822 1228.2942 1289.4787 Red. masses -- 1.7795 1.2338 1.0925 Frc consts -- 1.5147 1.0967 1.0703 IR Inten -- 201.4199 36.9104 3.1101 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 0.03 2 6 -0.02 -0.01 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 3 6 -0.02 0.01 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 4 6 0.02 0.00 0.01 0.04 0.00 0.00 0.05 -0.01 -0.02 5 1 0.03 -0.05 0.05 0.06 -0.21 0.20 0.07 -0.39 0.13 6 1 -0.08 0.31 -0.24 -0.10 0.39 -0.32 -0.04 0.51 -0.21 7 1 0.03 0.05 0.05 0.06 0.21 0.20 -0.07 -0.40 -0.14 8 1 -0.08 -0.31 -0.24 -0.10 -0.39 -0.32 0.04 0.51 0.21 9 6 -0.06 -0.05 -0.05 0.01 0.02 0.03 0.00 0.00 0.01 10 1 -0.28 -0.29 -0.17 0.24 0.18 0.09 -0.02 -0.03 -0.01 11 6 -0.06 0.05 -0.05 0.01 -0.02 0.03 0.00 0.00 -0.01 12 1 -0.28 0.29 -0.17 0.24 -0.18 0.09 0.02 -0.03 0.01 13 1 0.10 0.01 0.16 0.10 0.02 0.01 0.01 -0.01 0.05 14 1 0.10 -0.01 0.16 0.10 -0.02 0.02 -0.01 0.00 -0.05 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 1 -0.10 0.23 -0.09 -0.05 0.13 -0.04 -0.02 0.02 0.00 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 -0.10 -0.23 -0.09 -0.05 -0.13 -0.04 0.02 0.02 0.00 19 8 0.09 -0.02 0.08 -0.04 0.01 -0.04 0.00 0.00 0.00 20 8 0.09 0.02 0.08 -0.04 -0.01 -0.04 0.00 0.00 0.00 21 6 -0.09 0.00 -0.06 0.03 0.00 0.03 0.00 0.00 0.00 22 1 -0.08 0.00 -0.09 0.03 0.00 0.03 0.00 -0.01 0.00 23 1 0.03 0.00 -0.02 0.02 0.00 0.02 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1302.8913 1310.9627 1360.9070 Red. masses -- 1.2653 1.9382 1.3195 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0062 5.1671 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.12 -0.08 -0.02 0.08 -0.07 2 6 0.00 0.00 0.00 0.04 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.04 0.02 0.10 0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.01 -0.12 -0.08 0.02 0.08 0.07 5 1 0.01 -0.02 0.00 0.09 -0.42 0.34 0.06 -0.37 0.28 6 1 -0.01 0.03 -0.02 0.07 -0.22 0.17 0.08 -0.24 0.18 7 1 -0.01 -0.02 0.00 0.09 0.42 0.34 -0.06 -0.37 -0.28 8 1 0.01 0.03 0.02 0.08 0.22 0.17 -0.08 -0.24 -0.18 9 6 -0.06 -0.06 -0.05 0.02 0.02 -0.01 0.00 0.00 0.00 10 1 0.38 0.47 0.23 -0.15 -0.08 -0.04 0.00 0.00 -0.01 11 6 0.06 -0.06 0.05 0.02 -0.02 -0.01 0.00 0.00 0.00 12 1 -0.38 0.47 -0.23 -0.15 0.08 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.02 0.03 -0.16 -0.01 -0.27 14 1 0.00 0.00 0.00 -0.02 -0.02 0.03 0.16 -0.01 0.27 15 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.03 0.02 16 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.10 0.23 -0.08 17 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.03 -0.02 18 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.10 0.23 0.08 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1394.7331 1447.7614 1456.6723 Red. masses -- 1.5802 2.5163 1.3340 Frc consts -- 1.8111 3.1075 1.6678 IR Inten -- 2.6609 75.9231 3.7995 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.09 0.00 -0.07 0.00 0.00 -0.01 0.00 2 6 -0.04 0.04 -0.09 0.03 0.05 0.09 0.00 0.00 0.00 3 6 0.04 0.04 0.09 0.03 -0.05 0.09 0.00 0.00 0.00 4 6 -0.03 -0.04 -0.09 0.00 0.07 0.00 0.00 -0.01 0.00 5 1 0.00 0.22 -0.16 -0.07 0.20 -0.11 -0.02 0.05 0.00 6 1 -0.07 0.14 -0.10 -0.02 0.24 -0.17 0.02 0.03 0.01 7 1 0.00 0.22 0.16 -0.07 -0.20 -0.11 0.02 0.05 -0.01 8 1 0.07 0.14 0.10 -0.02 -0.24 -0.17 -0.03 0.02 -0.01 9 6 0.00 0.00 0.00 0.06 0.20 0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 -0.37 -0.15 -0.16 -0.10 -0.14 -0.05 11 6 0.00 0.00 0.00 0.06 -0.20 0.01 -0.04 0.03 -0.03 12 1 0.01 0.00 -0.01 -0.37 0.15 -0.16 0.10 -0.14 0.05 13 1 -0.21 0.05 -0.30 -0.07 -0.03 -0.31 -0.01 0.00 -0.01 14 1 0.21 0.05 0.30 -0.07 0.03 -0.31 0.01 0.00 0.00 15 6 0.01 -0.06 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 16 1 -0.21 0.39 -0.16 0.03 -0.05 -0.01 0.00 0.01 -0.01 17 6 -0.01 -0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 18 1 0.20 0.39 0.16 0.03 0.05 -0.01 0.00 0.01 0.01 19 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.01 -0.01 0.00 -0.64 0.00 23 1 0.00 0.04 0.00 -0.02 0.01 0.00 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1475.1593 1503.8989 1524.8233 Red. masses -- 1.9646 1.0958 1.1682 Frc consts -- 2.5189 1.4602 1.6004 IR Inten -- 21.4505 1.2697 5.8960 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 -0.03 -0.01 -0.04 -0.05 2 6 -0.09 0.00 -0.11 0.01 0.01 0.00 0.01 0.01 0.01 3 6 -0.09 0.00 -0.11 -0.01 0.01 0.00 0.01 -0.01 0.01 4 6 0.01 -0.02 0.01 0.01 -0.04 0.03 -0.01 0.04 -0.05 5 1 0.00 -0.07 0.18 -0.23 0.26 0.37 -0.23 0.25 0.36 6 1 0.07 -0.02 0.10 0.36 0.25 0.20 0.36 0.25 0.20 7 1 0.00 0.07 0.18 0.23 0.26 -0.37 -0.23 -0.25 0.36 8 1 0.07 0.02 0.10 -0.36 0.25 -0.21 0.36 -0.25 0.20 9 6 0.02 0.09 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 10 1 -0.13 -0.05 -0.07 0.01 0.01 0.00 0.05 0.02 0.03 11 6 0.02 -0.09 0.00 0.01 0.00 0.00 -0.01 0.04 -0.01 12 1 -0.13 0.05 -0.07 -0.01 0.01 0.00 0.05 -0.02 0.03 13 1 0.31 0.00 0.40 0.01 0.01 0.02 -0.01 -0.01 -0.04 14 1 0.31 0.00 0.40 -0.01 0.01 -0.02 -0.01 0.01 -0.04 15 6 0.02 0.12 0.03 0.02 -0.01 0.01 -0.01 0.02 -0.01 16 1 0.20 -0.23 0.18 -0.01 0.06 -0.01 0.01 -0.01 0.01 17 6 0.02 -0.12 0.03 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 18 1 0.20 0.24 0.18 0.01 0.06 0.01 0.01 0.01 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 -0.08 23 1 -0.02 0.00 0.00 0.00 0.03 0.00 -0.08 0.00 -0.02 49 50 51 A A A Frequencies -- 1554.5452 1568.2468 1595.2871 Red. masses -- 4.1184 1.0961 3.7622 Frc consts -- 5.8639 1.5883 5.6412 IR Inten -- 9.2063 6.3406 1.9259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 2 6 0.07 0.10 0.07 0.00 0.00 0.00 0.15 0.09 0.17 3 6 0.07 -0.10 0.07 0.00 0.00 0.00 -0.15 0.09 -0.17 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.02 0.00 0.03 5 1 0.08 0.00 -0.30 0.03 -0.04 -0.03 0.04 -0.01 -0.21 6 1 -0.20 -0.02 -0.18 -0.04 -0.03 -0.03 -0.10 -0.06 -0.08 7 1 0.09 0.00 -0.30 0.03 0.04 -0.03 -0.04 -0.01 0.21 8 1 -0.20 0.02 -0.18 -0.04 0.03 -0.03 0.10 -0.06 0.08 9 6 -0.01 -0.17 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.13 0.08 0.18 0.00 0.00 -0.01 -0.02 0.00 0.01 11 6 -0.01 0.17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.13 -0.07 0.18 0.00 0.00 -0.01 0.02 0.00 -0.01 13 1 0.07 -0.11 0.01 0.00 0.00 0.00 0.14 0.11 0.25 14 1 0.07 0.11 0.01 0.00 0.00 0.00 -0.14 0.11 -0.25 15 6 -0.09 0.28 -0.07 0.00 0.00 0.00 0.16 -0.12 0.16 16 1 0.19 -0.26 0.12 0.00 0.01 0.00 -0.09 0.45 -0.04 17 6 -0.09 -0.28 -0.06 0.00 0.00 0.00 -0.16 -0.12 -0.16 18 1 0.19 0.26 0.12 0.00 -0.01 0.00 0.09 0.45 0.04 19 8 0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3005.3616 3017.0419 3034.9928 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6170 5.7509 5.7987 IR Inten -- 111.5856 20.9270 71.2584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 -0.04 -0.02 0.03 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 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.02 -0.03 0.04 5 1 -0.03 -0.01 -0.01 0.15 0.05 0.03 -0.21 -0.08 -0.05 6 1 0.01 0.00 -0.01 -0.46 0.22 0.47 0.44 -0.21 -0.45 7 1 -0.03 0.01 -0.01 -0.14 0.05 -0.03 -0.21 0.08 -0.05 8 1 0.01 0.00 -0.01 0.46 0.21 -0.46 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 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.52 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 23 1 -0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3047.3557 3067.1504 3085.0455 Red. masses -- 1.1147 1.0917 1.0949 Frc consts -- 6.0987 6.0509 6.1396 IR Inten -- 78.2952 6.6650 35.0992 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 -0.01 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 0.01 0.00 5 1 -0.05 -0.02 -0.01 0.62 0.25 0.18 0.59 0.24 0.17 6 1 0.01 0.00 -0.01 0.08 -0.05 -0.10 0.14 -0.08 -0.16 7 1 -0.04 0.02 -0.01 -0.62 0.24 -0.18 0.60 -0.24 0.18 8 1 0.01 0.01 -0.01 -0.08 -0.05 0.10 0.14 0.08 -0.16 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 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 0.01 23 1 -0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 0.06 58 59 60 A A A Frequencies -- 3152.0564 3157.4389 3170.3708 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3675 4.6997 44.0647 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 0.51 0.05 -0.07 0.63 0.06 -0.05 0.47 0.04 14 1 0.05 0.51 -0.05 -0.07 -0.63 0.06 0.05 0.47 -0.04 15 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 16 1 -0.24 -0.24 -0.34 -0.14 -0.15 -0.20 0.26 0.26 0.37 17 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 18 1 0.24 -0.24 0.34 -0.15 0.15 -0.21 -0.26 0.25 -0.37 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3184.5154 3285.0638 3302.0289 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9290 7.0754 IR Inten -- 28.1422 0.0127 1.4084 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 -0.01 0.00 -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 -0.01 0.00 -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 0.04 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.42 -0.52 0.18 -0.44 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 0.54 0.18 0.43 0.52 13 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.29 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 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.088811778.575421899.18393 X 0.99987 0.00000 0.01615 Y 0.00000 1.00000 0.00016 Z -0.01615 -0.00016 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) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91162 1.01471 0.95027 1 imaginary frequencies ignored. Zero-point vibrational energy 507718.1 (Joules/Mol) 121.34754 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.08 176.98 195.17 251.10 291.75 (Kelvin) 352.63 402.18 533.18 730.96 776.23 853.90 856.29 1018.32 1072.40 1121.25 1168.17 1197.56 1204.58 1225.49 1258.57 1326.37 1361.78 1381.21 1384.00 1446.48 1454.44 1466.91 1506.37 1536.44 1572.08 1593.45 1657.63 1695.66 1696.37 1729.05 1729.38 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.00 2095.82 2122.42 2163.77 2193.88 2236.64 2256.35 2295.26 4324.04 4340.84 4366.67 4384.46 4412.94 4438.69 4535.10 4542.84 4561.45 4581.80 4726.47 4750.88 Zero-point correction= 0.193380 (Hartree/Particle) Thermal correction to Energy= 0.202700 Thermal correction to Enthalpy= 0.203644 Thermal correction to Gibbs Free Energy= 0.158968 Sum of electronic and zero-point Energies= -500.313185 Sum of electronic and thermal Energies= -500.303865 Sum of electronic and thermal Enthalpies= -500.302921 Sum of electronic and thermal Free Energies= -500.347597 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.196 36.701 94.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.515 Vibration 1 0.604 1.950 3.465 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.108 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.758159D-73 -73.120239 -168.365573 Total V=0 0.673005D+16 15.828018 36.445359 Vib (Bot) 0.160882D-86 -86.793491 -199.849399 Vib (Bot) 1 0.206399D+01 0.314707 0.724640 Vib (Bot) 2 0.166015D+01 0.220146 0.506905 Vib (Bot) 3 0.150072D+01 0.176301 0.405948 Vib (Bot) 4 0.115302D+01 0.061836 0.142384 Vib (Bot) 5 0.982258D+00 -0.007775 -0.017902 Vib (Bot) 6 0.798153D+00 -0.097914 -0.225455 Vib (Bot) 7 0.687968D+00 -0.162432 -0.374013 Vib (Bot) 8 0.491083D+00 -0.308845 -0.711142 Vib (Bot) 9 0.321187D+00 -0.493242 -1.135732 Vib (Bot) 10 0.293803D+00 -0.531943 -1.224844 Vib (Bot) 11 0.253278D+00 -0.596403 -1.373268 Vib (Bot) 12 0.252144D+00 -0.598351 -1.377755 Vib (V=0) 0.142813D+03 2.154767 4.961534 Vib (V=0) 1 0.262369D+01 0.418912 0.964581 Vib (V=0) 2 0.223381D+01 0.349045 0.803707 Vib (V=0) 3 0.208183D+01 0.318444 0.733245 Vib (V=0) 4 0.175676D+01 0.244713 0.563473 Vib (V=0) 5 0.160219D+01 0.204715 0.471373 Vib (V=0) 6 0.144183D+01 0.158915 0.365915 Vib (V=0) 7 0.135047D+01 0.130485 0.300453 Vib (V=0) 8 0.120083D+01 0.079481 0.183013 Vib (V=0) 9 0.109427D+01 0.039126 0.090091 Vib (V=0) 10 0.107993D+01 0.033396 0.076898 Vib (V=0) 11 0.106049D+01 0.025507 0.058732 Vib (V=0) 12 0.105998D+01 0.025297 0.058249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639253D+06 5.805672 13.368055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000282 0.000001576 0.000009092 2 6 -0.000024876 -0.000005507 -0.000005993 3 6 0.000021846 -0.000006446 0.000007594 4 6 -0.000000827 0.000001734 -0.000005477 5 1 0.000002584 -0.000000109 -0.000003995 6 1 -0.000000543 0.000000526 -0.000000362 7 1 -0.000004228 0.000001384 0.000000170 8 1 0.000000028 0.000000396 0.000001353 9 6 0.000038331 -0.000003865 0.000009723 10 1 -0.000007553 -0.000000331 -0.000007145 11 6 -0.000031997 -0.000000395 -0.000012357 12 1 0.000009527 0.000000165 0.000007240 13 1 -0.000006247 -0.000001212 -0.000005116 14 1 0.000006355 -0.000001090 0.000002904 15 6 -0.000018658 0.000002631 0.000004636 16 1 -0.000001140 0.000000515 -0.000000960 17 6 0.000020199 0.000002836 -0.000003242 18 1 0.000000528 0.000000857 0.000000862 19 8 -0.000008925 -0.000003278 -0.000002845 20 8 0.000006602 0.000005040 0.000001112 21 6 -0.000004190 0.000002206 0.000001967 22 1 0.000000177 0.000002577 -0.000000538 23 1 0.000002727 -0.000000210 0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038331 RMS 0.000008983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011415 RMS 0.000002449 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 --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01855 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04895 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06329 Eigenvalues --- 0.06773 0.07099 0.08788 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15396 0.16267 Eigenvalues --- 0.18246 0.18670 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29608 0.29935 0.30743 0.32052 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38065 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56558 -0.56480 0.16929 -0.16925 -0.14478 D78 D69 D71 R17 D56 1 0.14466 0.11800 -0.11795 0.11512 0.11070 Angle between quadratic step and forces= 68.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023637 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86262 0.00000 0.00000 0.00007 0.00007 2.86269 R2 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R3 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06895 R4 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 R5 4.36999 0.00000 0.00000 -0.00142 -0.00142 4.36856 R6 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R7 2.62083 0.00001 0.00000 0.00008 0.00008 2.62092 R8 2.86276 0.00000 0.00000 -0.00006 -0.00006 2.86269 R9 4.36702 0.00000 0.00000 0.00147 0.00147 4.36848 R10 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R11 2.62101 -0.00001 0.00000 -0.00009 -0.00009 2.62092 R12 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 R13 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R14 4.43156 0.00000 0.00000 -0.00089 -0.00089 4.43068 R15 4.43169 0.00000 0.00000 -0.00103 -0.00103 4.43066 R16 2.03485 0.00000 0.00000 0.00003 0.00003 2.03489 R17 2.62613 0.00000 0.00000 0.00001 0.00001 2.62613 R18 2.63199 0.00001 0.00000 0.00017 0.00017 2.63216 R19 2.03493 0.00000 0.00000 -0.00004 -0.00004 2.03489 R20 2.63231 0.00000 0.00000 -0.00015 -0.00015 2.63216 R21 2.05508 0.00000 0.00000 0.00001 0.00001 2.05509 R22 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R23 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R24 2.69260 0.00001 0.00000 -0.00004 -0.00004 2.69256 R25 2.69249 0.00000 0.00000 0.00006 0.00006 2.69256 R26 2.07525 0.00000 0.00000 -0.00002 -0.00002 2.07524 R27 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 A1 1.96739 0.00000 0.00000 0.00002 0.00002 1.96740 A2 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A3 1.87880 0.00000 0.00000 -0.00005 -0.00005 1.87875 A4 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A5 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A6 1.84451 0.00000 0.00000 0.00004 0.00004 1.84455 A7 1.63541 0.00000 0.00000 0.00033 0.00033 1.63574 A8 2.01699 0.00000 0.00000 -0.00006 -0.00006 2.01693 A9 2.09822 0.00000 0.00000 -0.00015 -0.00015 2.09806 A10 1.73979 0.00000 0.00000 -0.00001 -0.00001 1.73978 A11 1.72855 0.00000 0.00000 0.00028 0.00028 1.72883 A12 2.08021 0.00000 0.00000 -0.00006 -0.00006 2.08015 A13 1.63607 0.00000 0.00000 -0.00031 -0.00031 1.63576 A14 2.01684 0.00000 0.00000 0.00008 0.00008 2.01692 A15 2.09790 0.00000 0.00000 0.00016 0.00016 2.09806 A16 1.73980 0.00000 0.00000 -0.00003 -0.00003 1.73977 A17 1.72914 0.00000 0.00000 -0.00030 -0.00030 1.72884 A18 2.08010 0.00000 0.00000 0.00005 0.00005 2.08015 A19 1.96743 0.00000 0.00000 -0.00002 -0.00002 1.96740 A20 1.94950 0.00000 0.00000 0.00003 0.00003 1.94953 A21 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A22 1.91052 0.00000 0.00000 -0.00002 -0.00002 1.91049 A23 1.87868 0.00000 0.00000 0.00007 0.00007 1.87875 A24 1.84458 0.00000 0.00000 -0.00003 -0.00003 1.84455 A25 2.15515 0.00000 0.00000 -0.00022 -0.00022 2.15493 A26 2.15495 0.00000 0.00000 -0.00003 -0.00003 2.15492 A27 1.54365 0.00000 0.00000 0.00046 0.00046 1.54411 A28 1.86415 0.00000 0.00000 0.00032 0.00032 1.86447 A29 1.86380 0.00000 0.00000 0.00013 0.00013 1.86393 A30 2.21634 0.00000 0.00000 -0.00023 -0.00023 2.21611 A31 1.99814 0.00000 0.00000 -0.00017 -0.00017 1.99797 A32 1.90230 0.00000 0.00000 -0.00016 -0.00016 1.90214 A33 1.86481 0.00000 0.00000 -0.00032 -0.00032 1.86448 A34 1.54463 0.00000 0.00000 -0.00051 -0.00051 1.54413 A35 1.86396 0.00000 0.00000 -0.00003 -0.00003 1.86392 A36 2.21585 0.00000 0.00000 0.00025 0.00025 2.21610 A37 1.90198 0.00000 0.00000 0.00015 0.00015 1.90213 A38 1.99782 0.00000 0.00000 0.00015 0.00015 1.99797 A39 2.09924 0.00000 0.00000 -0.00005 -0.00005 2.09919 A40 2.06712 0.00001 0.00000 0.00011 0.00011 2.06723 A41 2.09123 0.00000 0.00000 -0.00002 -0.00002 2.09121 A42 2.06734 -0.00001 0.00000 -0.00011 -0.00011 2.06724 A43 2.09914 0.00000 0.00000 0.00005 0.00005 2.09919 A44 2.09119 0.00000 0.00000 0.00001 0.00001 2.09121 A45 1.86597 0.00000 0.00000 0.00000 0.00000 1.86597 A46 1.86602 0.00000 0.00000 -0.00006 -0.00006 1.86597 A47 1.87365 0.00000 0.00000 -0.00002 -0.00002 1.87364 A48 1.91686 0.00000 0.00000 0.00004 0.00004 1.91690 A49 1.91807 0.00000 0.00000 0.00005 0.00005 1.91812 A50 1.91694 0.00000 0.00000 -0.00004 -0.00004 1.91690 A51 1.91817 0.00000 0.00000 -0.00005 -0.00005 1.91812 A52 1.91964 0.00000 0.00000 0.00002 0.00002 1.91966 A53 1.05813 0.00000 0.00000 0.00027 0.00027 1.05840 A54 1.82226 0.00000 0.00000 0.00039 0.00039 1.82265 A55 1.82243 0.00000 0.00000 0.00023 0.00023 1.82266 D1 -1.22216 0.00000 0.00000 0.00013 0.00013 -1.22203 D2 -3.01250 0.00000 0.00000 -0.00002 -0.00002 -3.01252 D3 0.57032 0.00000 0.00000 0.00063 0.00063 0.57095 D4 0.95898 0.00000 0.00000 0.00013 0.00013 0.95912 D5 -0.83136 0.00000 0.00000 -0.00001 -0.00001 -0.83137 D6 2.75146 0.00000 0.00000 0.00063 0.00063 2.75210 D7 2.95583 0.00000 0.00000 0.00015 0.00015 2.95598 D8 1.16549 0.00000 0.00000 0.00000 0.00000 1.16549 D9 -1.53488 0.00000 0.00000 0.00065 0.00065 -1.53423 D10 0.00070 0.00000 0.00000 -0.00068 -0.00068 0.00002 D11 2.16043 0.00000 0.00000 -0.00071 -0.00071 2.15973 D12 -2.08774 0.00000 0.00000 -0.00074 -0.00074 -2.08848 D13 -2.15900 0.00000 0.00000 -0.00068 -0.00068 -2.15968 D14 0.00073 0.00000 0.00000 -0.00071 -0.00071 0.00002 D15 2.03574 0.00000 0.00000 -0.00074 -0.00074 2.03500 D16 2.08926 0.00000 0.00000 -0.00073 -0.00073 2.08853 D17 -2.03419 0.00000 0.00000 -0.00076 -0.00076 -2.03495 D18 0.00082 0.00000 0.00000 -0.00079 -0.00079 0.00002 D19 -1.77518 0.00000 0.00000 0.00042 0.00042 -1.77476 D20 0.41627 0.00000 0.00000 0.00044 0.00044 0.41671 D21 2.48918 0.00000 0.00000 0.00047 0.00047 2.48965 D22 -2.91005 0.00000 0.00000 -0.00012 -0.00012 -2.91017 D23 1.13294 0.00000 0.00000 -0.00010 -0.00010 1.13284 D24 -0.90043 0.00000 0.00000 -0.00013 -0.00013 -0.90056 D25 -0.87280 0.00000 0.00000 -0.00011 -0.00011 -0.87290 D26 -3.11299 0.00000 0.00000 -0.00009 -0.00009 -3.11308 D27 1.13682 0.00000 0.00000 -0.00012 -0.00012 1.13670 D28 1.25433 0.00000 0.00000 -0.00009 -0.00009 1.25424 D29 -0.98587 0.00000 0.00000 -0.00007 -0.00007 -0.98594 D30 -3.01924 0.00000 0.00000 -0.00010 -0.00010 -3.01934 D31 -0.60232 0.00000 0.00000 -0.00045 -0.00045 -0.60277 D32 2.78039 0.00000 0.00000 -0.00022 -0.00022 2.78017 D33 1.13760 0.00000 0.00000 0.00008 0.00008 1.13768 D34 -1.76288 0.00000 0.00000 0.00031 0.00031 -1.76257 D35 2.99628 0.00000 0.00000 0.00023 0.00023 2.99651 D36 0.09580 0.00000 0.00000 0.00045 0.00045 0.09626 D37 1.22190 0.00000 0.00000 0.00012 0.00012 1.22202 D38 -0.95925 0.00000 0.00000 0.00012 0.00012 -0.95913 D39 -2.95612 0.00000 0.00000 0.00014 0.00014 -2.95599 D40 3.01257 0.00000 0.00000 -0.00006 -0.00006 3.01251 D41 0.83142 0.00000 0.00000 -0.00006 -0.00006 0.83136 D42 -1.16546 0.00000 0.00000 -0.00004 -0.00004 -1.16550 D43 -0.57162 0.00000 0.00000 0.00064 0.00064 -0.57098 D44 -2.75277 0.00000 0.00000 0.00064 0.00064 -2.75213 D45 1.53354 0.00000 0.00000 0.00065 0.00065 1.53419 D46 -1.13273 0.00000 0.00000 -0.00010 -0.00010 -1.13283 D47 2.91029 0.00000 0.00000 -0.00011 -0.00011 2.91018 D48 0.90067 0.00000 0.00000 -0.00010 -0.00010 0.90058 D49 3.11320 0.00000 0.00000 -0.00011 -0.00011 3.11310 D50 0.87304 0.00000 0.00000 -0.00012 -0.00012 0.87291 D51 -1.13658 0.00000 0.00000 -0.00011 -0.00011 -1.13669 D52 0.98601 0.00000 0.00000 -0.00006 -0.00006 0.98595 D53 -1.25416 0.00000 0.00000 -0.00007 -0.00007 -1.25423 D54 3.01941 0.00000 0.00000 -0.00006 -0.00006 3.01935 D55 -2.77987 0.00000 0.00000 -0.00028 -0.00028 -2.78015 D56 0.60324 0.00000 0.00000 -0.00045 -0.00045 0.60279 D57 1.76233 0.00000 0.00000 0.00023 0.00023 1.76255 D58 -1.13775 0.00000 0.00000 0.00006 0.00006 -1.13769 D59 -0.09672 0.00000 0.00000 0.00044 0.00044 -0.09627 D60 -2.99679 0.00000 0.00000 0.00027 0.00027 -2.99652 D61 -0.41737 0.00000 0.00000 0.00063 0.00063 -0.41675 D62 1.77413 0.00000 0.00000 0.00060 0.00060 1.77472 D63 -2.49033 0.00000 0.00000 0.00065 0.00065 -2.48969 D64 -0.45062 0.00000 0.00000 -0.00017 -0.00017 -0.45079 D65 1.27114 0.00000 0.00000 -0.00006 -0.00006 1.27108 D66 0.45111 0.00000 0.00000 -0.00030 -0.00030 0.45081 D67 -1.27038 0.00000 0.00000 -0.00067 -0.00067 -1.27105 D68 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D69 1.76561 0.00000 0.00000 -0.00080 -0.00080 1.76481 D70 -2.00802 0.00000 0.00000 0.00016 0.00016 -2.00786 D71 -1.76406 0.00000 0.00000 -0.00074 -0.00074 -1.76480 D72 0.00159 -0.00001 0.00000 -0.00157 -0.00157 0.00002 D73 2.51114 0.00000 0.00000 -0.00061 -0.00061 2.51053 D74 2.00759 0.00000 0.00000 0.00026 0.00026 2.00785 D75 -2.50995 0.00000 0.00000 -0.00057 -0.00057 -2.51052 D76 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D77 1.90975 0.00000 0.00000 -0.00023 -0.00023 1.90952 D78 -2.69620 0.00000 0.00000 0.00030 0.00030 -2.69590 D79 -0.09810 0.00000 0.00000 -0.00059 -0.00059 -0.09869 D80 -1.90980 0.00000 0.00000 0.00028 0.00028 -1.90952 D81 0.09874 0.00000 0.00000 -0.00004 -0.00004 0.09870 D82 2.69505 0.00000 0.00000 0.00083 0.00083 2.69588 D83 -0.00040 0.00000 0.00000 0.00039 0.00039 -0.00001 D84 2.90121 0.00000 0.00000 0.00017 0.00017 2.90138 D85 -2.90161 0.00000 0.00000 0.00023 0.00023 -2.90138 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.15739 0.00000 0.00000 0.00056 0.00056 0.15795 D88 2.24087 0.00000 0.00000 0.00052 0.00052 2.24140 D89 -1.92826 0.00000 0.00000 0.00060 0.00060 -1.92765 D90 -0.15763 0.00000 0.00000 -0.00032 -0.00032 -0.15795 D91 -2.24107 0.00000 0.00000 -0.00033 -0.00033 -2.24140 D92 1.92795 0.00000 0.00000 -0.00030 -0.00030 1.92765 D93 0.48097 0.00000 0.00000 -0.00021 -0.00021 0.48075 D94 1.57731 0.00000 0.00000 0.00016 0.00016 1.57747 D95 -1.57728 0.00000 0.00000 -0.00019 -0.00019 -1.57747 D96 -0.48094 0.00000 0.00000 0.00019 0.00019 -0.48075 D97 2.59336 0.00000 0.00000 -0.00012 -0.00012 2.59323 D98 -2.59349 0.00000 0.00000 0.00025 0.00025 -2.59323 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.124656D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,6) 1.098 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3125 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0884 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3869 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3109 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0884 -DE/DX = 0.0 ! ! R11 R(3,15) 1.387 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0979 -DE/DX = 0.0 ! ! R14 R(5,23) 2.3451 -DE/DX = 0.0 ! ! R15 R(7,23) 2.3452 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3897 -DE/DX = 0.0 ! ! R18 R(9,19) 1.3928 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0768 -DE/DX = 0.0 ! ! R20 R(11,20) 1.393 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4069 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0875 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4249 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4248 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7229 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4638 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6475 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6996 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3042 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6825 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7021 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5649 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.2189 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.6825 -DE/DX = 0.0 ! ! A11 A(9,2,17) 99.0385 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.1871 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.7401 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.5565 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2007 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6834 -DE/DX = 0.0 ! ! A17 A(11,3,15) 99.0727 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.1811 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7252 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6983 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3051 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4645 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6404 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6868 -DE/DX = 0.0 ! ! A25 A(1,5,23) 123.481 -DE/DX = 0.0 ! ! A26 A(4,7,23) 123.4696 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.4449 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.8079 -DE/DX = 0.0 ! ! A29 A(2,9,19) 106.788 -DE/DX = 0.0 ! ! A30 A(10,9,11) 126.9872 -DE/DX = 0.0 ! ! A31 A(10,9,19) 114.485 -DE/DX = 0.0 ! ! A32 A(11,9,19) 108.9935 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.8455 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.5011 -DE/DX = 0.0 ! ! A35 A(3,11,20) 106.7968 -DE/DX = 0.0 ! ! A36 A(9,11,12) 126.959 -DE/DX = 0.0 ! ! A37 A(9,11,20) 108.9756 -DE/DX = 0.0 ! ! A38 A(12,11,20) 114.4667 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2776 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4375 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.8185 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4501 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2719 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.8166 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.912 -DE/DX = 0.0 ! ! A46 A(11,20,21) 106.9152 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3523 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8281 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8976 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8327 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.9032 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.9871 -DE/DX = 0.0 ! ! A53 A(5,23,7) 60.6263 -DE/DX = 0.0 ! ! A54 A(5,23,21) 104.4081 -DE/DX = 0.0 ! ! A55 A(7,23,21) 104.4174 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0244 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.6033 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.6771 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.9458 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6331 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 157.6472 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3566 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.7777 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.9419 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0402 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.7837 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6187 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.7017 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0418 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.6394 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.7058 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5507 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0469 -DE/DX = 0.0 ! ! D19 D(2,1,5,23) -101.7106 -DE/DX = 0.0 ! ! D20 D(4,1,5,23) 23.8505 -DE/DX = 0.0 ! ! D21 D(6,1,5,23) 142.6193 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.7335 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.9126 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -51.5908 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -50.0076 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.3614 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) 65.1352 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 71.8677 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.4861 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) -172.9895 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.5104 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.3044 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.1795 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -101.0057 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 171.6742 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 5.489 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.0098 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9608 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.3733 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.6074 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.6368 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.7758 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.7515 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.722 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 87.8654 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.9007 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.7473 -DE/DX = 0.0 ! ! D48 D(4,3,11,20) 51.6048 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.3733 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 50.0213 -DE/DX = 0.0 ! ! D51 D(13,3,11,20) -65.1213 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.4939 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.8581 -DE/DX = 0.0 ! ! D54 D(15,3,11,20) 172.9993 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.2748 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 34.5632 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.9738 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -65.1882 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -5.5414 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -171.7035 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -23.9137 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 101.6499 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) -142.6857 -DE/DX = 0.0 ! ! D64 D(1,5,23,7) -25.8185 -DE/DX = 0.0 ! ! D65 D(1,5,23,21) 72.831 -DE/DX = 0.0 ! ! D66 D(4,7,23,5) 25.8465 -DE/DX = 0.0 ! ! D67 D(4,7,23,21) -72.7872 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) -0.0019 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.1622 -DE/DX = 0.0 ! ! D70 D(2,9,11,20) -115.0512 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.073 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 0.0912 -DE/DX = 0.0 ! ! D73 D(10,9,11,20) 143.8778 -DE/DX = 0.0 ! ! D74 D(19,9,11,3) 115.0264 -DE/DX = 0.0 ! ! D75 D(19,9,11,12) -143.8095 -DE/DX = 0.0 ! ! D76 D(19,9,11,20) -0.0229 -DE/DX = 0.0 ! ! D77 D(2,9,19,21) 109.4204 -DE/DX = 0.0 ! ! D78 D(10,9,19,21) -154.4808 -DE/DX = 0.0 ! ! D79 D(11,9,19,21) -5.6208 -DE/DX = 0.0 ! ! D80 D(3,11,20,21) -109.4234 -DE/DX = 0.0 ! ! D81 D(9,11,20,21) 5.6574 -DE/DX = 0.0 ! ! D82 D(12,11,20,21) 154.4151 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) -0.0227 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) 166.2271 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.25 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -0.0002 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0178 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.3927 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.4809 -DE/DX = 0.0 ! ! D90 D(11,20,21,19) -9.0318 -DE/DX = 0.0 ! ! D91 D(11,20,21,22) -128.4037 -DE/DX = 0.0 ! ! D92 D(11,20,21,23) 110.4634 -DE/DX = 0.0 ! ! D93 D(19,21,23,5) 27.5575 -DE/DX = 0.0 ! ! D94 D(19,21,23,7) 90.3732 -DE/DX = 0.0 ! ! D95 D(20,21,23,5) -90.3715 -DE/DX = 0.0 ! ! D96 D(20,21,23,7) -27.5557 -DE/DX = 0.0 ! ! D97 D(22,21,23,5) 148.5884 -DE/DX = 0.0 ! ! 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CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 12 minutes 32.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:00:20 2018.