Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7584. 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 15-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\631G TS endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 -1.15884 0.00106 1.39864 C -1.49785 -1.1488 0.47276 C -2.6171 -0.68839 -0.2997 C -2.61516 0.68854 -0.30212 C -1.49316 1.14868 0.46755 H -1.86934 0.00462 2.23946 H -0.14744 -0.00033 1.8065 H -1.35388 -2.18912 0.74804 H -3.26374 -1.3248 -0.8946 H -3.26003 1.32464 -0.89926 H -1.34959 2.18942 0.74172 C 1.18959 -1.46433 -0.24765 C 2.19485 -0.6724 0.51538 C 2.19487 0.67191 0.51574 C 1.18946 1.46396 -0.24662 C 0.05303 0.72386 -0.85922 C 0.05452 -0.72408 -0.86061 H 2.95117 -1.25404 1.03685 H 2.95098 1.2534 1.03769 H -0.34664 1.23812 -1.72778 H -0.34806 -1.23855 -1.72759 O 1.31657 2.67937 -0.3547 O 1.31733 -2.6798 -0.35604 Add virtual bond connecting atoms C16 and C5 Dist= 3.93D+00. Add virtual bond connecting atoms C17 and C2 Dist= 3.95D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5152 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4358 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0857 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.09 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3769 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4363 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(5,16) 2.0812 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4899 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4873 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.227 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3443 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4898 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0873 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4881 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2268 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4479 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0856 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 98.6251 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.9584 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 115.7988 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.936 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 115.8125 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 108.2361 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.0646 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 122.8698 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 93.9831 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 123.1646 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 99.8233 calculate D2E/DX2 analytically ! ! A12 A(8,2,17) 104.9509 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.6942 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 124.8576 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 125.9069 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.6946 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 125.9046 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 124.8496 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 105.0115 calculate D2E/DX2 analytically ! ! A20 A(1,5,11) 122.7959 calculate D2E/DX2 analytically ! ! A21 A(1,5,16) 94.1991 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 123.071 calculate D2E/DX2 analytically ! ! A23 A(4,5,16) 99.9822 calculate D2E/DX2 analytically ! ! A24 A(11,5,16) 104.9745 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 117.4791 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 120.102 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 122.4185 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 122.1183 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 115.5049 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 122.3301 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 122.1077 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 122.3391 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 115.5075 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 117.4925 calculate D2E/DX2 analytically ! ! A35 A(14,15,22) 120.1245 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 122.3828 calculate D2E/DX2 analytically ! ! A37 A(5,16,15) 101.7359 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 101.8585 calculate D2E/DX2 analytically ! ! A39 A(5,16,20) 98.0386 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 119.798 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 112.0181 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 118.2494 calculate D2E/DX2 analytically ! ! A43 A(2,17,12) 101.6998 calculate D2E/DX2 analytically ! ! A44 A(2,17,16) 101.6445 calculate D2E/DX2 analytically ! ! A45 A(2,17,21) 97.918 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 119.8748 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 112.1046 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 118.3143 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -34.7442 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 177.2153 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,17) 66.5503 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 78.7811 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,8) -69.2593 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,17) -179.9243 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,3) -158.9721 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,8) 52.9874 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,17) -57.6776 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 34.7721 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,11) -177.569 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,16) -66.7437 calculate D2E/DX2 analytically ! ! D13 D(6,1,5,4) -78.771 calculate D2E/DX2 analytically ! ! D14 D(6,1,5,11) 68.8879 calculate D2E/DX2 analytically ! ! D15 D(6,1,5,16) 179.7132 calculate D2E/DX2 analytically ! ! D16 D(7,1,5,4) 158.9903 calculate D2E/DX2 analytically ! ! D17 D(7,1,5,11) -53.3508 calculate D2E/DX2 analytically ! ! D18 D(7,1,5,16) 57.4745 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 23.0485 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) -164.9837 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 170.9692 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -17.063 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,4) -73.821 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,9) 98.1468 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,12) 86.5387 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,16) -37.6583 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,21) -158.8295 calculate D2E/DX2 analytically ! ! D28 D(3,2,17,12) -167.4117 calculate D2E/DX2 analytically ! ! D29 D(3,2,17,16) 68.3913 calculate D2E/DX2 analytically ! ! D30 D(3,2,17,21) -52.7799 calculate D2E/DX2 analytically ! ! D31 D(8,2,17,12) -39.0316 calculate D2E/DX2 analytically ! ! D32 D(8,2,17,16) -163.2286 calculate D2E/DX2 analytically ! ! D33 D(8,2,17,21) 75.6001 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.0754 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 171.8631 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -171.7865 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.0012 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -23.1564 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -170.7022 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) 73.9766 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,1) 164.9485 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 17.4027 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) -97.9185 calculate D2E/DX2 analytically ! ! D44 D(1,5,16,15) -86.4962 calculate D2E/DX2 analytically ! ! D45 D(1,5,16,17) 37.7148 calculate D2E/DX2 analytically ! ! D46 D(1,5,16,20) 158.9188 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,15) 167.4449 calculate D2E/DX2 analytically ! ! D48 D(4,5,16,17) -68.344 calculate D2E/DX2 analytically ! ! D49 D(4,5,16,20) 52.8599 calculate D2E/DX2 analytically ! ! D50 D(11,5,16,15) 39.0835 calculate D2E/DX2 analytically ! ! D51 D(11,5,16,17) 163.2946 calculate D2E/DX2 analytically ! ! D52 D(11,5,16,20) -75.5015 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) -8.6178 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,18) 173.8161 calculate D2E/DX2 analytically ! ! D55 D(23,12,13,14) 171.1492 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,18) -6.4169 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,2) -102.5558 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,16) 8.3398 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,21) 153.7966 calculate D2E/DX2 analytically ! ! D60 D(23,12,17,2) 77.683 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) -171.4214 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -25.9646 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,15) 0.0142 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,19) -177.417 calculate D2E/DX2 analytically ! ! D65 D(18,13,14,15) 177.4144 calculate D2E/DX2 analytically ! ! D66 D(18,13,14,19) -0.0169 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 8.6618 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,22) -171.1542 calculate D2E/DX2 analytically ! ! D69 D(19,14,15,16) -173.7428 calculate D2E/DX2 analytically ! ! D70 D(19,14,15,22) 6.4412 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,5) 102.6217 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,17) -8.5294 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,20) -153.6055 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,5) -77.5667 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,17) 171.2822 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,20) 26.2061 calculate D2E/DX2 analytically ! ! D77 D(5,16,17,2) -0.0289 calculate D2E/DX2 analytically ! ! D78 D(5,16,17,12) -110.9545 calculate D2E/DX2 analytically ! ! D79 D(5,16,17,21) 105.6826 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,2) 111.0558 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,12) 0.1302 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) -143.2327 calculate D2E/DX2 analytically ! ! D83 D(20,16,17,2) -105.9928 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 143.0816 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) -0.2813 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 -1.158837 0.001060 1.398641 2 6 0 -1.497845 -1.148802 0.472764 3 6 0 -2.617099 -0.688392 -0.299704 4 6 0 -2.615155 0.688535 -0.302123 5 6 0 -1.493159 1.148676 0.467547 6 1 0 -1.869343 0.004617 2.239460 7 1 0 -0.147438 -0.000325 1.806501 8 1 0 -1.353884 -2.189122 0.748044 9 1 0 -3.263740 -1.324801 -0.894596 10 1 0 -3.260032 1.324639 -0.899256 11 1 0 -1.349586 2.189417 0.741721 12 6 0 1.189592 -1.464331 -0.247651 13 6 0 2.194849 -0.672397 0.515383 14 6 0 2.194873 0.671913 0.515741 15 6 0 1.189459 1.463961 -0.246619 16 6 0 0.053026 0.723862 -0.859219 17 6 0 0.054521 -0.724080 -0.860606 18 1 0 2.951169 -1.254042 1.036849 19 1 0 2.950982 1.253396 1.037686 20 1 0 -0.346636 1.238120 -1.727778 21 1 0 -0.348064 -1.238547 -1.727586 22 8 0 1.316569 2.679372 -0.354702 23 8 0 1.317334 -2.679795 -0.356044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514714 0.000000 3 C 2.342274 1.435762 0.000000 4 C 2.342239 2.285747 1.376930 0.000000 5 C 1.515167 2.297489 2.286205 1.436314 0.000000 6 H 1.100822 2.142335 2.736193 2.735621 2.142443 7 H 1.090541 2.218435 3.317945 3.318200 2.219001 8 H 2.293080 1.085712 2.223888 3.312788 3.352458 9 H 3.383410 2.240320 1.084923 2.196636 3.332939 10 H 3.383373 3.332514 2.196615 1.084925 2.240748 11 H 2.292779 3.352316 3.312543 2.223493 1.085784 12 C 3.220678 2.800156 3.885317 4.371945 3.812672 13 C 3.532832 3.723542 4.880519 5.065234 4.113393 14 C 3.532269 4.117404 5.066602 4.879093 3.719033 15 C 3.218921 3.816496 4.373251 3.883227 2.793900 16 C 2.662515 2.772409 3.071984 2.725948 2.081217 17 C 2.665007 2.090001 2.730099 3.071572 2.768848 18 H 4.312577 4.485866 5.754298 6.045694 5.084212 19 H 4.311525 5.087411 6.046708 5.752916 4.481787 20 H 3.458971 3.444570 3.302400 2.735089 2.478299 21 H 3.459375 2.484269 2.736793 3.299286 3.439286 22 O 4.046628 4.822918 5.178668 4.407340 3.303588 23 O 4.049361 3.309999 4.410059 5.178129 4.820204 6 7 8 9 10 6 H 0.000000 7 H 1.775510 0.000000 8 H 2.702316 2.714162 0.000000 9 H 3.678859 4.331455 2.663244 0.000000 10 H 3.678045 4.331846 4.323600 2.649447 0.000000 11 H 2.699393 2.715490 4.378546 4.323337 2.662790 12 C 4.207210 2.854909 2.825951 4.502241 5.291701 13 C 4.466368 2.757712 3.866276 5.675374 5.978719 14 C 4.464789 2.757605 4.564336 5.981001 5.673117 15 C 4.203159 2.854248 4.561027 5.294152 4.499257 16 C 3.716803 2.769602 3.612225 3.898616 3.367327 17 C 3.720573 2.770933 2.591854 3.372370 3.896794 18 H 5.125215 3.430093 4.414891 6.508501 6.998365 19 H 5.122425 3.429738 5.519664 7.000256 6.506421 20 H 4.424833 3.750274 4.346289 3.971429 3.030150 21 H 4.426873 3.750095 2.836197 3.033559 3.966814 22 O 4.902451 3.740975 5.661237 6.107710 4.803865 23 O 4.908933 3.741887 2.931753 4.807524 6.105968 11 12 13 14 15 11 H 0.000000 12 C 4.558087 0.000000 13 C 4.561165 1.489940 0.000000 14 C 3.862263 2.481309 1.344310 0.000000 15 C 2.819548 2.928292 2.481024 1.489762 0.000000 16 C 2.584218 2.540470 2.902839 2.545726 1.488121 17 C 3.609354 1.487303 2.544999 2.902453 2.540194 18 H 5.517337 2.190277 1.087317 2.133738 3.484028 19 H 4.411192 3.484340 2.133827 1.087313 2.190146 20 H 2.830071 3.442966 3.891143 3.437039 2.145792 21 H 4.341827 2.146060 3.437709 3.892159 3.443950 22 O 2.924138 4.147030 3.572503 2.357749 1.226810 23 O 5.659220 1.226955 2.357767 3.572678 4.147172 16 17 18 19 20 16 C 0.000000 17 C 1.447943 0.000000 18 H 3.988284 3.503108 0.000000 19 H 3.503827 3.987908 2.507438 0.000000 20 H 1.085627 2.182463 4.972882 4.303755 0.000000 21 H 2.183113 1.085544 4.304333 4.973954 2.476667 22 O 2.382246 3.664995 4.481080 2.577491 2.593992 23 O 3.665589 2.382037 2.577274 4.481214 4.472193 21 22 23 21 H 0.000000 22 O 4.472796 0.000000 23 O 2.594585 5.359167 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.158837 -0.001060 1.398641 2 6 0 1.497845 1.148802 0.472764 3 6 0 2.617099 0.688393 -0.299704 4 6 0 2.615155 -0.688534 -0.302123 5 6 0 1.493159 -1.148676 0.467547 6 1 0 1.869343 -0.004617 2.239460 7 1 0 0.147438 0.000325 1.806501 8 1 0 1.353883 2.189122 0.748044 9 1 0 3.263740 1.324802 -0.894596 10 1 0 3.260032 -1.324638 -0.899256 11 1 0 1.349587 -2.189417 0.741721 12 6 0 -1.189592 1.464331 -0.247651 13 6 0 -2.194849 0.672396 0.515383 14 6 0 -2.194873 -0.671914 0.515741 15 6 0 -1.189459 -1.463961 -0.246619 16 6 0 -0.053026 -0.723862 -0.859219 17 6 0 -0.054521 0.724080 -0.860606 18 1 0 -2.951169 1.254041 1.036849 19 1 0 -2.950982 -1.253397 1.037686 20 1 0 0.346636 -1.238120 -1.727778 21 1 0 0.348064 1.238547 -1.727586 22 8 0 -1.316568 -2.679372 -0.354702 23 8 0 -1.317335 2.679795 -0.356044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1311517 0.8940552 0.5927381 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 769.4342524948 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= 215 RedAO= T EigKep= 6.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -575.530408378 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.38D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.50D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 4.87D-04 2.46D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 9.68D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 1.06D-09 3.57D-06. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 1.09D-12 1.05D-07. 8 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 9.40D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-15 Solved reduced A of dimension 402 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13746 -19.13712 -10.27896 -10.27871 -10.22752 Alpha occ. eigenvalues -- -10.22746 -10.21830 -10.21749 -10.21170 -10.21124 Alpha occ. eigenvalues -- -10.20772 -10.20567 -10.20503 -1.03583 -1.03380 Alpha occ. eigenvalues -- -0.88757 -0.83391 -0.76700 -0.72772 -0.72369 Alpha occ. eigenvalues -- -0.68672 -0.62445 -0.58881 -0.57246 -0.54590 Alpha occ. eigenvalues -- -0.53429 -0.49179 -0.48791 -0.47402 -0.47013 Alpha occ. eigenvalues -- -0.43851 -0.41976 -0.40688 -0.40480 -0.40030 Alpha occ. eigenvalues -- -0.39232 -0.38809 -0.38672 -0.38090 -0.36770 Alpha occ. eigenvalues -- -0.33703 -0.28819 -0.26715 -0.25572 -0.24790 Alpha occ. eigenvalues -- -0.24475 Alpha virt. eigenvalues -- -0.09559 -0.03153 -0.01367 0.04261 0.07068 Alpha virt. eigenvalues -- 0.09587 0.10392 0.12580 0.13331 0.13694 Alpha virt. eigenvalues -- 0.15301 0.15604 0.15953 0.16929 0.17155 Alpha virt. eigenvalues -- 0.18464 0.19292 0.21338 0.21616 0.24589 Alpha virt. eigenvalues -- 0.26806 0.29338 0.29998 0.32261 0.33144 Alpha virt. eigenvalues -- 0.36001 0.38807 0.45124 0.46903 0.47581 Alpha virt. eigenvalues -- 0.49165 0.51740 0.52609 0.53373 0.53617 Alpha virt. eigenvalues -- 0.55422 0.56787 0.57664 0.58450 0.59311 Alpha virt. eigenvalues -- 0.61225 0.62085 0.64038 0.65231 0.65471 Alpha virt. eigenvalues -- 0.67424 0.67591 0.68488 0.71703 0.74211 Alpha virt. eigenvalues -- 0.75006 0.77923 0.79608 0.80482 0.81723 Alpha virt. eigenvalues -- 0.82177 0.82666 0.83169 0.83725 0.84865 Alpha virt. eigenvalues -- 0.86084 0.88408 0.88816 0.89339 0.90884 Alpha virt. eigenvalues -- 0.91645 0.93948 0.94696 0.99432 1.00665 Alpha virt. eigenvalues -- 1.02153 1.03838 1.04670 1.05738 1.05992 Alpha virt. eigenvalues -- 1.09492 1.11494 1.15090 1.16718 1.21192 Alpha virt. eigenvalues -- 1.21561 1.23007 1.23809 1.27008 1.32120 Alpha virt. eigenvalues -- 1.34295 1.40457 1.40539 1.41158 1.44636 Alpha virt. eigenvalues -- 1.46090 1.46743 1.48181 1.52216 1.53959 Alpha virt. eigenvalues -- 1.60978 1.63215 1.65142 1.68498 1.70341 Alpha virt. eigenvalues -- 1.76309 1.77008 1.80143 1.82606 1.82754 Alpha virt. eigenvalues -- 1.84705 1.87950 1.88200 1.89374 1.90030 Alpha virt. eigenvalues -- 1.91336 1.92516 1.94698 1.98507 1.98660 Alpha virt. eigenvalues -- 2.03791 2.04024 2.05737 2.06580 2.09138 Alpha virt. eigenvalues -- 2.09427 2.13320 2.15017 2.16997 2.17409 Alpha virt. eigenvalues -- 2.23363 2.25237 2.27562 2.28759 2.32281 Alpha virt. eigenvalues -- 2.32687 2.36916 2.38693 2.41865 2.42812 Alpha virt. eigenvalues -- 2.44936 2.53283 2.55502 2.58630 2.59368 Alpha virt. eigenvalues -- 2.61149 2.61572 2.63341 2.64014 2.66629 Alpha virt. eigenvalues -- 2.66727 2.71252 2.74357 2.83700 2.91183 Alpha virt. eigenvalues -- 2.93636 2.96239 2.97437 3.01295 3.17964 Alpha virt. eigenvalues -- 3.22331 4.02852 4.03183 4.09183 4.17712 Alpha virt. eigenvalues -- 4.22623 4.31404 4.35583 4.35797 4.46947 Alpha virt. eigenvalues -- 4.52904 4.63708 4.66405 4.90874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.113043 0.361960 -0.067646 -0.067653 0.361548 0.354100 2 C 0.361960 5.074829 0.471227 -0.054244 -0.070307 -0.032239 3 C -0.067646 0.471227 4.906301 0.578806 -0.054198 -0.000764 4 C -0.067653 -0.054244 0.578806 4.908021 0.470706 -0.000748 5 C 0.361548 -0.070307 -0.054198 0.470706 5.076142 -0.032150 6 H 0.354100 -0.032239 -0.000764 -0.000748 -0.032150 0.559712 7 H 0.363528 -0.033975 0.005435 0.005436 -0.033975 -0.029221 8 H -0.037684 0.363415 -0.037353 0.006815 0.005442 -0.000924 9 H 0.005936 -0.048700 0.370106 -0.047114 0.006306 -0.000138 10 H 0.005928 0.006312 -0.047061 0.370093 -0.048660 -0.000139 11 H -0.037589 0.005443 0.006800 -0.037299 0.363303 -0.000938 12 C -0.005292 -0.005729 0.000810 0.000538 0.000244 0.000038 13 C -0.002542 -0.000244 0.000004 -0.000029 -0.000651 0.000007 14 C -0.002508 -0.000646 -0.000029 0.000002 -0.000260 0.000007 15 C -0.005354 0.000250 0.000537 0.000841 -0.006004 0.000037 16 C -0.024362 -0.034642 -0.027180 -0.014320 0.163674 0.004166 17 C -0.024053 0.162434 -0.013658 -0.027432 -0.035033 0.004143 18 H 0.000004 -0.000031 0.000000 0.000001 0.000007 -0.000002 19 H 0.000003 0.000007 0.000001 0.000000 -0.000031 -0.000002 20 H 0.001949 0.001287 -0.000109 -0.003834 -0.013601 -0.000046 21 H 0.001895 -0.013254 -0.003692 -0.000092 0.001282 -0.000046 22 O -0.000086 0.000001 -0.000004 0.000116 -0.004473 -0.000011 23 O -0.000088 -0.004449 0.000113 -0.000004 0.000002 -0.000011 7 8 9 10 11 12 1 C 0.363528 -0.037684 0.005936 0.005928 -0.037589 -0.005292 2 C -0.033975 0.363415 -0.048700 0.006312 0.005443 -0.005729 3 C 0.005435 -0.037353 0.370106 -0.047061 0.006800 0.000810 4 C 0.005436 0.006815 -0.047114 0.370093 -0.037299 0.000538 5 C -0.033975 0.005442 0.006306 -0.048660 0.363303 0.000244 6 H -0.029221 -0.000924 -0.000138 -0.000139 -0.000938 0.000038 7 H 0.559886 -0.001107 -0.000113 -0.000113 -0.001095 0.000129 8 H -0.001107 0.555510 -0.003175 -0.000102 -0.000142 0.000628 9 H -0.000113 -0.003175 0.574976 -0.003600 -0.000102 -0.000062 10 H -0.000113 -0.000102 -0.003600 0.574896 -0.003167 0.000006 11 H -0.001095 -0.000142 -0.000102 -0.003167 0.555687 0.000033 12 C 0.000129 0.000628 -0.000062 0.000006 0.000033 4.410183 13 C 0.007139 0.000269 0.000001 0.000000 -0.000082 0.375095 14 C 0.007160 -0.000081 0.000000 0.000002 0.000277 -0.018295 15 C 0.000115 0.000033 0.000006 -0.000062 0.000622 -0.015452 16 C -0.004367 0.001886 -0.000206 -0.000049 -0.024193 -0.008200 17 C -0.004412 -0.023832 -0.000032 -0.000209 0.001934 0.341879 18 H 0.000025 -0.000008 0.000000 0.000000 0.000000 -0.031721 19 H 0.000027 0.000000 0.000000 0.000000 -0.000008 0.003454 20 H 0.000165 -0.000075 -0.000020 0.001032 0.000539 0.002179 21 H 0.000164 0.000532 0.001019 -0.000020 -0.000076 -0.029665 22 O -0.000091 0.000000 0.000000 0.000002 0.005193 -0.000064 23 O -0.000091 0.005101 0.000001 0.000000 0.000000 0.512501 13 14 15 16 17 18 1 C -0.002542 -0.002508 -0.005354 -0.024362 -0.024053 0.000004 2 C -0.000244 -0.000646 0.000250 -0.034642 0.162434 -0.000031 3 C 0.000004 -0.000029 0.000537 -0.027180 -0.013658 0.000000 4 C -0.000029 0.000002 0.000841 -0.014320 -0.027432 0.000001 5 C -0.000651 -0.000260 -0.006004 0.163674 -0.035033 0.000007 6 H 0.000007 0.000007 0.000037 0.004166 0.004143 -0.000002 7 H 0.007139 0.007160 0.000115 -0.004367 -0.004412 0.000025 8 H 0.000269 -0.000081 0.000033 0.001886 -0.023832 -0.000008 9 H 0.000001 0.000000 0.000006 -0.000206 -0.000032 0.000000 10 H 0.000000 0.000002 -0.000062 -0.000049 -0.000209 0.000000 11 H -0.000082 0.000277 0.000622 -0.024193 0.001934 0.000000 12 C 0.375095 -0.018295 -0.015452 -0.008200 0.341879 -0.031721 13 C 5.244435 0.420063 -0.018265 -0.000060 -0.109405 0.341868 14 C 0.420063 5.243972 0.375468 -0.109283 -0.000071 -0.034841 15 C -0.018265 0.375468 4.411293 0.340832 -0.008266 0.003459 16 C -0.000060 -0.109283 0.340832 5.448595 0.262655 -0.000735 17 C -0.109405 -0.000071 -0.008266 0.262655 5.448259 0.006872 18 H 0.341868 -0.034841 0.003459 -0.000735 0.006872 0.557414 19 H -0.034795 0.341911 -0.031771 0.006862 -0.000735 -0.006817 20 H -0.000508 0.006152 -0.029700 0.350322 -0.029613 0.000016 21 H 0.006165 -0.000507 0.002192 -0.029681 0.350200 -0.000157 22 O 0.005879 -0.065943 0.512358 -0.074864 0.004838 -0.000068 23 O -0.066021 0.005896 -0.000067 0.004842 -0.074862 0.002019 19 20 21 22 23 1 C 0.000003 0.001949 0.001895 -0.000086 -0.000088 2 C 0.000007 0.001287 -0.013254 0.000001 -0.004449 3 C 0.000001 -0.000109 -0.003692 -0.000004 0.000113 4 C 0.000000 -0.003834 -0.000092 0.000116 -0.000004 5 C -0.000031 -0.013601 0.001282 -0.004473 0.000002 6 H -0.000002 -0.000046 -0.000046 -0.000011 -0.000011 7 H 0.000027 0.000165 0.000164 -0.000091 -0.000091 8 H 0.000000 -0.000075 0.000532 0.000000 0.005101 9 H 0.000000 -0.000020 0.001019 0.000000 0.000001 10 H 0.000000 0.001032 -0.000020 0.000002 0.000000 11 H -0.000008 0.000539 -0.000076 0.005193 0.000000 12 C 0.003454 0.002179 -0.029665 -0.000064 0.512501 13 C -0.034795 -0.000508 0.006165 0.005879 -0.066021 14 C 0.341911 0.006152 -0.000507 -0.065943 0.005896 15 C -0.031771 -0.029700 0.002192 0.512358 -0.000067 16 C 0.006862 0.350322 -0.029681 -0.074864 0.004842 17 C -0.000735 -0.029613 0.350200 0.004838 -0.074862 18 H -0.006817 0.000016 -0.000157 -0.000068 0.002019 19 H 0.557434 -0.000157 0.000016 0.002012 -0.000068 20 H -0.000157 0.552113 -0.006323 0.001826 -0.000050 21 H 0.000016 -0.006323 0.552083 -0.000050 0.001810 22 O 0.002012 0.001826 -0.000050 8.100959 0.000000 23 O -0.000068 -0.000050 0.001810 0.000000 8.101448 Mulliken charges: 1 1 C -0.295039 2 C -0.148705 3 C -0.088446 4 C -0.088605 5 C -0.149313 6 H 0.175166 7 H 0.159352 8 H 0.164850 9 H 0.144909 10 H 0.144912 11 H 0.164859 12 C 0.466762 13 C -0.168325 14 C -0.168446 15 C 0.466898 16 C -0.231695 17 C -0.231599 18 H 0.162697 19 H 0.162659 20 H 0.166454 21 H 0.166206 22 O -0.487529 23 O -0.488022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039479 2 C 0.016144 3 C 0.056464 4 C 0.056306 5 C 0.015546 12 C 0.466762 13 C -0.005627 14 C -0.005787 15 C 0.466898 16 C -0.065240 17 C -0.065393 22 O -0.487529 23 O -0.488022 APT charges: 1 1 C -0.836932 2 C -0.616973 3 C -0.453752 4 C -0.455349 5 C -0.617661 6 H 0.582393 7 H 0.259385 8 H 0.480273 9 H 0.658964 10 H 0.658516 11 H 0.479912 12 C -0.438089 13 C -0.519257 14 C -0.519200 15 C -0.437657 16 C -0.528354 17 C -0.528947 18 H 0.661191 19 H 0.661114 20 H 0.495822 21 H 0.495639 22 O 0.259534 23 O 0.259427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004846 2 C -0.136700 3 C 0.205212 4 C 0.203167 5 C -0.137749 12 C -0.438089 13 C 0.141934 14 C 0.141914 15 C -0.437657 16 C -0.032532 17 C -0.033309 22 O 0.259534 23 O 0.259427 Electronic spatial extent (au): = 1986.4165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4168 Y= -0.0082 Z= 1.1322 Tot= 2.6688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0120 YY= -90.8290 ZZ= -70.6453 XY= 0.0194 XZ= -4.4287 YZ= 0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8167 YY= -14.0002 ZZ= 6.1835 XY= 0.0194 XZ= -4.4287 YZ= 0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0115 YYY= -0.0503 ZZZ= -2.9079 XYY= 31.2961 XXY= 0.0188 XXZ= 0.7221 XZZ= -1.0293 YZZ= -0.0151 YYZ= 9.2113 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1297.1401 YYYY= -1093.3190 ZZZZ= -296.9912 XXXY= 0.1306 XXXZ= -52.9687 YYYX= 0.1664 YYYZ= 0.1200 ZZZX= 3.3884 ZZZY= 0.0002 XXYY= -392.8217 XXZZ= -261.6080 YYZZ= -198.2238 XXYZ= 0.0363 YYXZ= -17.3961 ZZXY= -0.0090 N-N= 7.694342524948D+02 E-N=-2.877481431477D+03 KE= 5.701119929559D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 228.407 -0.469 288.519 3.371 0.019 132.113 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 0.000015884 -0.000010129 -0.000004603 2 6 0.011257855 0.003075475 -0.009680522 3 6 -0.000006232 -0.000002430 0.000002516 4 6 -0.000017509 -0.000000859 -0.000005591 5 6 0.011237843 -0.003084512 -0.009636326 6 1 0.000001553 -0.000001095 -0.000000503 7 1 -0.000004082 0.000012974 0.000015153 8 1 0.000000056 0.000001488 0.000002561 9 1 0.000000677 -0.000000849 0.000002943 10 1 0.000002633 0.000001639 0.000003500 11 1 0.000004041 0.000002723 -0.000001485 12 6 -0.000006000 0.000003681 -0.000012010 13 6 -0.000002032 0.000007422 -0.000019042 14 6 -0.000006723 -0.000000254 -0.000008613 15 6 0.000017011 -0.000002056 0.000009667 16 6 -0.011233004 0.003075951 0.009634184 17 6 -0.011244190 -0.003080932 0.009688505 18 1 -0.000011319 -0.000001747 0.000013458 19 1 0.000002146 -0.000000800 -0.000000938 20 1 -0.000000319 0.000002250 -0.000001797 21 1 -0.000005843 0.000001410 0.000000160 22 8 -0.000005569 -0.000001201 0.000000245 23 8 0.000003122 0.000001853 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.011257855 RMS 0.003645179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014992548 RMS 0.001694213 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 --- -0.03169 0.00079 0.00401 0.00494 0.00837 Eigenvalues --- 0.01271 0.01286 0.01452 0.01690 0.01860 Eigenvalues --- 0.02024 0.02162 0.02462 0.02850 0.02919 Eigenvalues --- 0.03150 0.03477 0.03655 0.03723 0.04006 Eigenvalues --- 0.04269 0.04717 0.05063 0.05149 0.05312 Eigenvalues --- 0.06599 0.07347 0.07457 0.08449 0.09447 Eigenvalues --- 0.10219 0.10469 0.10917 0.11898 0.14383 Eigenvalues --- 0.15554 0.15892 0.17923 0.20543 0.21519 Eigenvalues --- 0.22744 0.24741 0.25127 0.28262 0.29007 Eigenvalues --- 0.29317 0.30202 0.31409 0.32879 0.34965 Eigenvalues --- 0.35685 0.36057 0.36158 0.36216 0.36242 Eigenvalues --- 0.36471 0.36492 0.36781 0.36851 0.45194 Eigenvalues --- 0.55483 0.81439 0.81541 Eigenvectors required to have negative eigenvalues: R7 R13 D1 D10 D84 1 -0.58521 -0.58438 -0.13402 0.13382 -0.13361 D82 R23 D76 D62 R10 1 0.13324 0.12990 0.10766 -0.10723 0.10040 RFO step: Lambda0=7.916420071D-03 Lambda=-2.17353350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.02133619 RMS(Int)= 0.00087671 Iteration 2 RMS(Cart)= 0.00077381 RMS(Int)= 0.00055917 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00055917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86239 -0.00039 0.00000 -0.00976 -0.00951 2.85288 R2 2.86325 -0.00040 0.00000 -0.01032 -0.01002 2.85323 R3 2.08025 0.00000 0.00000 0.00294 0.00294 2.08319 R4 2.06082 0.00000 0.00000 -0.00201 -0.00201 2.05882 R5 2.71320 -0.00008 0.00000 -0.04181 -0.04187 2.67133 R6 2.05170 0.00000 0.00000 -0.00182 -0.00182 2.04988 R7 3.94953 -0.01499 0.00000 0.16950 0.16948 4.11901 R8 2.60202 -0.00025 0.00000 0.02649 0.02637 2.62839 R9 2.05021 0.00000 0.00000 -0.00004 -0.00004 2.05016 R10 2.71424 -0.00007 0.00000 -0.04249 -0.04251 2.67173 R11 2.05021 0.00000 0.00000 -0.00005 -0.00005 2.05017 R12 2.05183 0.00000 0.00000 -0.00191 -0.00191 2.04992 R13 3.93293 -0.01497 0.00000 0.17820 0.17813 4.11106 R14 2.81558 0.00001 0.00000 0.00194 0.00165 2.81723 R15 2.81060 -0.00003 0.00000 -0.00911 -0.00884 2.80176 R16 2.31861 0.00000 0.00000 0.00160 0.00160 2.32021 R17 2.54038 0.00003 0.00000 -0.00049 -0.00103 2.53934 R18 2.05473 0.00000 0.00000 -0.00016 -0.00016 2.05457 R19 2.81524 0.00000 0.00000 0.00210 0.00182 2.81706 R20 2.05472 0.00000 0.00000 -0.00016 -0.00016 2.05457 R21 2.81214 -0.00001 0.00000 -0.00997 -0.00969 2.80245 R22 2.31833 0.00000 0.00000 0.00174 0.00174 2.32007 R23 2.73622 0.00074 0.00000 -0.05132 -0.05101 2.68520 R24 2.05154 0.00000 0.00000 -0.00281 -0.00281 2.04873 R25 2.05138 0.00000 0.00000 -0.00269 -0.00269 2.04869 A1 1.72133 -0.00031 0.00000 0.01657 0.01588 1.73722 A2 1.90168 0.00019 0.00000 -0.01219 -0.01207 1.88961 A3 2.02107 0.00002 0.00000 0.00814 0.00818 2.02925 A4 1.90129 0.00019 0.00000 -0.01206 -0.01193 1.88936 A5 2.02131 0.00001 0.00000 0.00802 0.00805 2.02936 A6 1.88908 -0.00007 0.00000 -0.00889 -0.00894 1.88014 A7 1.83372 0.00028 0.00000 0.01939 0.01779 1.85151 A8 2.14448 -0.00010 0.00000 0.01280 0.01110 2.15558 A9 1.64031 -0.00039 0.00000 -0.03297 -0.03274 1.60757 A10 2.14963 -0.00013 0.00000 0.02156 0.01994 2.16957 A11 1.74225 -0.00010 0.00000 -0.02480 -0.02428 1.71796 A12 1.83174 0.00035 0.00000 -0.03352 -0.03326 1.79848 A13 1.89707 -0.00017 0.00000 0.00317 0.00301 1.90008 A14 2.17918 0.00009 0.00000 0.00330 0.00338 2.18256 A15 2.19749 0.00005 0.00000 -0.00649 -0.00641 2.19108 A16 1.89708 -0.00018 0.00000 0.00315 0.00303 1.90011 A17 2.19745 0.00006 0.00000 -0.00646 -0.00641 2.19104 A18 2.17904 0.00009 0.00000 0.00338 0.00344 2.18247 A19 1.83280 0.00029 0.00000 0.01996 0.01831 1.85110 A20 2.14319 -0.00010 0.00000 0.01381 0.01194 2.15513 A21 1.64408 -0.00040 0.00000 -0.03487 -0.03465 1.60944 A22 2.14799 -0.00013 0.00000 0.02264 0.02090 2.16889 A23 1.74502 -0.00010 0.00000 -0.02618 -0.02566 1.71936 A24 1.83215 0.00035 0.00000 -0.03392 -0.03359 1.79856 A25 2.05040 0.00002 0.00000 -0.00457 -0.00401 2.04638 A26 2.09617 -0.00001 0.00000 0.00088 0.00059 2.09676 A27 2.13661 -0.00001 0.00000 0.00365 0.00335 2.13995 A28 2.13137 0.00006 0.00000 -0.00258 -0.00287 2.12850 A29 2.01594 -0.00003 0.00000 0.00082 0.00095 2.01689 A30 2.13506 -0.00003 0.00000 0.00203 0.00216 2.13722 A31 2.13118 0.00005 0.00000 -0.00253 -0.00280 2.12838 A32 2.13522 -0.00003 0.00000 0.00195 0.00208 2.13730 A33 2.01599 -0.00002 0.00000 0.00082 0.00095 2.01694 A34 2.05063 0.00002 0.00000 -0.00471 -0.00414 2.04649 A35 2.09657 0.00000 0.00000 0.00071 0.00040 2.09697 A36 2.13598 -0.00001 0.00000 0.00397 0.00366 2.13964 A37 1.77563 -0.00031 0.00000 -0.03810 -0.03792 1.73770 A38 1.77777 0.00053 0.00000 -0.00149 -0.00165 1.77612 A39 1.71110 -0.00016 0.00000 -0.05845 -0.05776 1.65334 A40 2.09087 -0.00009 0.00000 0.01073 0.01018 2.10105 A41 1.95508 0.00011 0.00000 0.02102 0.01800 1.97308 A42 2.06384 -0.00007 0.00000 0.02657 0.02520 2.08904 A43 1.77500 -0.00032 0.00000 -0.03790 -0.03775 1.73725 A44 1.77403 0.00055 0.00000 0.00052 0.00036 1.77439 A45 1.70899 -0.00017 0.00000 -0.05744 -0.05681 1.65218 A46 2.09221 -0.00009 0.00000 0.00989 0.00942 2.10163 A47 1.95660 0.00011 0.00000 0.02011 0.01719 1.97378 A48 2.06497 -0.00008 0.00000 0.02574 0.02451 2.08949 D1 -0.60640 -0.00010 0.00000 0.07384 0.07414 -0.53226 D2 3.09299 -0.00017 0.00000 -0.01999 -0.01989 3.07310 D3 1.16152 -0.00028 0.00000 0.04088 0.04107 1.20260 D4 1.37499 0.00003 0.00000 0.06400 0.06406 1.43905 D5 -1.20880 -0.00004 0.00000 -0.02983 -0.02997 -1.23878 D6 -3.14027 -0.00015 0.00000 0.03104 0.03099 -3.10928 D7 -2.77459 0.00010 0.00000 0.04845 0.04857 -2.72602 D8 0.92480 0.00003 0.00000 -0.04538 -0.04546 0.87934 D9 -1.00666 -0.00008 0.00000 0.01550 0.01550 -0.99116 D10 0.60689 0.00010 0.00000 -0.07395 -0.07430 0.53259 D11 -3.09916 0.00017 0.00000 0.02321 0.02312 -3.07605 D12 -1.16490 0.00028 0.00000 -0.03915 -0.03934 -1.20424 D13 -1.37481 -0.00003 0.00000 -0.06400 -0.06410 -1.43891 D14 1.20232 0.00004 0.00000 0.03316 0.03331 1.23563 D15 3.13659 0.00016 0.00000 -0.02921 -0.02915 3.10744 D16 2.77490 -0.00009 0.00000 -0.04847 -0.04863 2.72627 D17 -0.93115 -0.00002 0.00000 0.04868 0.04878 -0.88236 D18 1.00312 0.00009 0.00000 -0.01368 -0.01368 0.98944 D19 0.40227 0.00011 0.00000 -0.04870 -0.04900 0.35327 D20 -2.87951 -0.00009 0.00000 -0.04935 -0.04971 -2.92922 D21 2.98398 0.00020 0.00000 0.04192 0.04239 3.02636 D22 -0.29781 -0.00001 0.00000 0.04127 0.04168 -0.25612 D23 -1.28842 0.00050 0.00000 -0.01065 -0.01062 -1.29904 D24 1.71298 0.00030 0.00000 -0.01131 -0.01133 1.70165 D25 1.51039 -0.00014 0.00000 -0.00989 -0.00954 1.50084 D26 -0.65726 -0.00013 0.00000 -0.00613 -0.00570 -0.66297 D27 -2.77210 -0.00016 0.00000 -0.01491 -0.01405 -2.78615 D28 -2.92188 0.00006 0.00000 0.00029 0.00009 -2.92179 D29 1.19365 0.00007 0.00000 0.00406 0.00393 1.19758 D30 -0.92118 0.00004 0.00000 -0.00472 -0.00441 -0.92560 D31 -0.68123 0.00002 0.00000 -0.00187 -0.00200 -0.68323 D32 -2.84888 0.00003 0.00000 0.00190 0.00184 -2.84704 D33 1.31947 0.00000 0.00000 -0.00689 -0.00651 1.31296 D34 0.00132 0.00000 0.00000 -0.00057 -0.00057 0.00075 D35 2.99958 -0.00021 0.00000 0.00029 0.00023 2.99980 D36 -2.99824 0.00020 0.00000 -0.00091 -0.00085 -2.99909 D37 0.00002 0.00000 0.00000 -0.00005 -0.00006 -0.00004 D38 -0.40416 -0.00011 0.00000 0.04946 0.04978 -0.35437 D39 -2.97932 -0.00020 0.00000 -0.04440 -0.04492 -3.02424 D40 1.29114 -0.00050 0.00000 0.00917 0.00912 1.30025 D41 2.87889 0.00009 0.00000 0.04961 0.04999 2.92889 D42 0.30373 0.00001 0.00000 -0.04425 -0.04471 0.25903 D43 -1.70900 -0.00030 0.00000 0.00932 0.00933 -1.69967 D44 -1.50964 0.00014 0.00000 0.00940 0.00907 -1.50057 D45 0.65825 0.00013 0.00000 0.00551 0.00512 0.66336 D46 2.77366 0.00016 0.00000 0.01396 0.01315 2.78680 D47 2.92247 -0.00006 0.00000 -0.00058 -0.00041 2.92205 D48 -1.19283 -0.00007 0.00000 -0.00447 -0.00437 -1.19720 D49 0.92258 -0.00004 0.00000 0.00399 0.00366 0.92624 D50 0.68214 -0.00002 0.00000 0.00136 0.00149 0.68363 D51 2.85003 -0.00003 0.00000 -0.00253 -0.00247 2.84756 D52 -1.31775 0.00000 0.00000 0.00592 0.00557 -1.31218 D53 -0.15041 -0.00013 0.00000 0.02438 0.02444 -0.12597 D54 3.03366 -0.00006 0.00000 0.01762 0.01764 3.05131 D55 2.98712 -0.00013 0.00000 0.01452 0.01462 3.00173 D56 -0.11200 -0.00006 0.00000 0.00776 0.00782 -0.10418 D57 -1.78994 -0.00030 0.00000 -0.00082 -0.00073 -1.79066 D58 0.14556 0.00012 0.00000 -0.02212 -0.02236 0.12319 D59 2.68426 0.00001 0.00000 0.07519 0.07553 2.75978 D60 1.35582 -0.00030 0.00000 0.00929 0.00937 1.36519 D61 -2.99187 0.00012 0.00000 -0.01201 -0.01227 -3.00413 D62 -0.45317 0.00001 0.00000 0.08530 0.08562 -0.36755 D63 0.00025 0.00000 0.00000 -0.00014 -0.00014 0.00011 D64 -3.09651 0.00009 0.00000 -0.00692 -0.00698 -3.10349 D65 3.09646 -0.00008 0.00000 0.00703 0.00709 3.10356 D66 -0.00029 0.00001 0.00000 0.00025 0.00025 -0.00004 D67 0.15118 0.00013 0.00000 -0.02469 -0.02475 0.12643 D68 -2.98720 0.00013 0.00000 -0.01443 -0.01453 -3.00173 D69 -3.03238 0.00005 0.00000 -0.01831 -0.01832 -3.05070 D70 0.11242 0.00005 0.00000 -0.00805 -0.00810 0.10432 D71 1.79109 0.00029 0.00000 0.00000 -0.00011 1.79098 D72 -0.14887 -0.00011 0.00000 0.02353 0.02380 -0.12507 D73 -2.68092 -0.00001 0.00000 -0.07687 -0.07722 -2.75814 D74 -1.35380 0.00029 0.00000 -0.01051 -0.01060 -1.36440 D75 2.98944 -0.00011 0.00000 0.01302 0.01330 3.00274 D76 0.45738 0.00000 0.00000 -0.08738 -0.08772 0.36967 D77 -0.00050 0.00000 0.00000 0.00029 0.00029 -0.00021 D78 -1.93652 0.00005 0.00000 0.04236 0.04255 -1.89397 D79 1.84451 0.00011 0.00000 -0.05852 -0.05884 1.78567 D80 1.93829 -0.00006 0.00000 -0.04303 -0.04324 1.89505 D81 0.00227 0.00000 0.00000 -0.00096 -0.00098 0.00129 D82 -2.49988 0.00005 0.00000 -0.10185 -0.10237 -2.60226 D83 -1.84992 -0.00011 0.00000 0.06116 0.06151 -1.78842 D84 2.49724 -0.00006 0.00000 0.10323 0.10377 2.60101 D85 -0.00491 0.00000 0.00000 0.00234 0.00237 -0.00254 Item Value Threshold Converged? Maximum Force 0.014993 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.095544 0.001800 NO RMS Displacement 0.021340 0.001200 NO Predicted change in Energy= 3.474420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142821 0.000943 1.389046 2 6 0 -1.527651 -1.152298 0.494016 3 6 0 -2.611779 -0.695108 -0.289519 4 6 0 -2.610659 0.695774 -0.290938 5 6 0 -1.525056 1.152912 0.490965 6 1 0 -1.818783 0.003004 2.259856 7 1 0 -0.119674 0.000177 1.763392 8 1 0 -1.353096 -2.192155 0.748789 9 1 0 -3.247820 -1.325834 -0.901601 10 1 0 -3.245681 1.326237 -0.904350 11 1 0 -1.350304 2.193017 0.744680 12 6 0 1.186448 -1.461068 -0.253253 13 6 0 2.183255 -0.672135 0.525515 14 6 0 2.183522 0.671629 0.525278 15 6 0 1.186929 1.460486 -0.253671 16 6 0 0.085032 0.710221 -0.903435 17 6 0 0.085522 -0.710727 -0.903736 18 1 0 2.927021 -1.255617 1.062576 19 1 0 2.927461 1.255072 1.062137 20 1 0 -0.363639 1.247276 -1.731462 21 1 0 -0.364754 -1.248151 -1.730625 22 8 0 1.304351 2.678773 -0.350147 23 8 0 1.303732 -2.679495 -0.349058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509682 0.000000 3 C 2.336644 1.413606 0.000000 4 C 2.336597 2.281322 1.390883 0.000000 5 C 1.509863 2.305214 2.281512 1.413818 0.000000 6 H 1.102378 2.130181 2.759622 2.759266 2.130150 7 H 1.089479 2.218539 3.302794 3.302898 2.218776 8 H 2.294302 1.084749 2.214388 3.317021 3.359392 9 H 3.382074 2.221901 1.084900 2.205852 3.324355 10 H 3.382025 3.324182 2.205829 1.084901 2.222047 11 H 2.294220 3.359377 3.316949 2.214212 1.084771 12 C 3.203142 2.831975 3.874860 4.367083 3.839142 13 C 3.501642 3.741975 4.863862 5.051671 4.133227 14 C 3.501495 4.135274 5.052402 4.863225 3.739834 15 C 3.202580 3.841174 4.367843 3.873996 2.829125 16 C 2.695583 2.832418 3.102359 2.764437 2.175480 17 C 2.696693 2.179685 2.766395 3.102121 2.830601 18 H 4.271901 4.491997 5.728930 6.025431 5.093991 19 H 4.271639 5.095706 6.026056 5.728385 4.490165 20 H 3.449354 3.473562 3.302452 2.725502 2.509378 21 H 3.449344 2.512080 2.726127 3.300853 3.470860 22 O 4.022961 4.838383 5.169412 4.388974 3.322840 23 O 4.023851 3.325633 4.390053 5.168973 4.836841 6 7 8 9 10 6 H 0.000000 7 H 1.770157 0.000000 8 H 2.705348 2.712392 0.000000 9 H 3.715207 4.318077 2.657871 0.000000 10 H 3.714725 4.318240 4.323635 2.652073 0.000000 11 H 2.703957 2.713074 4.385174 4.323554 2.657642 12 C 4.182181 2.812125 2.826281 4.483456 5.276056 13 C 4.413622 2.699597 3.855657 5.653367 5.959140 14 C 4.412965 2.699719 4.556191 5.960311 5.652308 15 C 4.180475 2.812162 4.560530 5.277347 4.482124 16 C 3.759133 2.767315 3.636185 3.905563 3.387200 17 C 3.760865 2.767862 2.644824 3.389621 3.904630 18 H 5.053738 3.369052 4.392604 6.480091 6.974024 19 H 5.052627 3.369206 5.504973 6.975058 6.479183 20 H 4.426768 3.718706 4.354349 3.953235 2.999419 21 H 4.427587 3.718406 2.831158 3.000897 3.950942 22 O 4.870916 3.697265 5.656468 6.087959 4.779047 23 O 4.873637 3.697184 2.915734 4.780620 6.086986 11 12 13 14 15 11 H 0.000000 12 C 4.558873 0.000000 13 C 4.554467 1.490812 0.000000 14 C 3.853659 2.479649 1.343763 0.000000 15 C 2.823271 2.921554 2.479489 1.490723 0.000000 16 C 2.641053 2.519990 2.890562 2.538970 1.482993 17 C 3.634639 1.482626 2.538648 2.890431 2.519890 18 H 5.503603 2.191622 1.087232 2.134422 3.483912 19 H 4.390876 3.484077 2.134463 1.087230 2.191574 20 H 2.828289 3.452969 3.907013 3.451416 2.152577 21 H 4.352021 2.152717 3.451711 3.907475 3.453379 22 O 2.912353 4.142653 3.573211 2.359648 1.227730 23 O 5.655223 1.227802 2.359646 3.573306 4.142726 16 17 18 19 20 16 C 0.000000 17 C 1.420948 0.000000 18 H 3.975754 3.498200 0.000000 19 H 3.498534 3.975631 2.510690 0.000000 20 H 1.084141 2.172705 4.989946 4.316896 0.000000 21 H 2.172964 1.084121 4.317153 4.990423 2.495427 22 O 2.380770 3.644272 4.484225 2.579914 2.596037 23 O 3.644549 2.380704 2.579768 4.484282 4.484495 21 22 23 21 H 0.000000 22 O 4.484682 0.000000 23 O 2.596405 5.358268 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.144083 -0.000470 1.386745 2 6 0 1.526776 1.152476 0.490419 3 6 0 2.609035 0.695030 -0.295546 4 6 0 2.607916 -0.695852 -0.296503 5 6 0 1.524182 -1.152735 0.488135 6 1 0 1.822119 -0.002242 2.255941 7 1 0 0.121831 0.000417 1.763526 8 1 0 1.352825 2.192417 0.745264 9 1 0 3.243614 1.325556 -0.909350 10 1 0 3.241477 -1.326516 -0.911218 11 1 0 1.350038 -2.192756 0.742610 12 6 0 -1.189097 1.460993 -0.250483 13 6 0 -2.184043 0.672314 0.530919 14 6 0 -2.184306 -0.671449 0.531126 15 6 0 -1.189569 -1.460561 -0.249935 16 6 0 -0.089226 -0.710508 -0.902571 17 6 0 -0.089722 0.710439 -0.903340 18 1 0 -2.926529 1.255972 1.069557 19 1 0 -2.926962 -1.254718 1.069949 20 1 0 0.357472 -1.247835 -1.731487 21 1 0 0.358581 1.247592 -1.731476 22 8 0 -1.307217 -2.678881 -0.345728 23 8 0 -1.306614 2.679387 -0.346410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1264202 0.8934477 0.5941268 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.9839742927 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= 215 RedAO= T EigKep= 6.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000066 -0.001147 0.000038 Ang= 0.13 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. 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) = -575.526934050 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 -0.000856490 -0.000000718 0.001155744 2 6 0.004093784 0.000451792 -0.002633300 3 6 -0.000763499 -0.000667767 -0.000504314 4 6 -0.000765288 0.000667940 -0.000534645 5 6 0.004054968 -0.000448619 -0.002588976 6 1 0.000061257 -0.000003384 -0.000054812 7 1 0.000025288 0.000003935 0.000056617 8 1 -0.000178951 -0.000072636 0.000139075 9 1 -0.000103770 -0.000055197 0.000107529 10 1 -0.000105302 0.000056851 0.000108585 11 1 -0.000171622 0.000077833 0.000136840 12 6 0.000744717 -0.000171426 -0.000096774 13 6 0.000069077 -0.000289407 -0.000020543 14 6 0.000069185 0.000289854 -0.000022662 15 6 0.000742483 0.000169802 -0.000079896 16 6 -0.003458269 0.001814002 0.002686534 17 6 -0.003504531 -0.001833012 0.002731678 18 1 0.000009130 -0.000003258 -0.000013294 19 1 0.000011970 0.000002902 -0.000016339 20 1 0.000183565 -0.000116979 -0.000334905 21 1 0.000197555 0.000121647 -0.000335700 22 8 -0.000176920 -0.000122336 0.000056493 23 8 -0.000178340 0.000128182 0.000057062 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093784 RMS 0.001200511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563861 RMS 0.000446242 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 --- -0.03069 0.00079 0.00401 0.00494 0.00837 Eigenvalues --- 0.01270 0.01286 0.01454 0.01689 0.01860 Eigenvalues --- 0.02024 0.02162 0.02460 0.02851 0.02917 Eigenvalues --- 0.03111 0.03475 0.03654 0.03717 0.03995 Eigenvalues --- 0.04257 0.04709 0.05056 0.05144 0.05309 Eigenvalues --- 0.06596 0.07313 0.07449 0.08435 0.09436 Eigenvalues --- 0.10217 0.10467 0.10916 0.11896 0.14368 Eigenvalues --- 0.15548 0.15882 0.17916 0.20541 0.21507 Eigenvalues --- 0.22745 0.24737 0.25116 0.28259 0.29006 Eigenvalues --- 0.29304 0.30202 0.31408 0.32879 0.34967 Eigenvalues --- 0.35686 0.36057 0.36157 0.36216 0.36242 Eigenvalues --- 0.36471 0.36492 0.36781 0.36851 0.45206 Eigenvalues --- 0.55483 0.81439 0.81541 Eigenvectors required to have negative eigenvalues: R7 R13 D1 D10 D84 1 -0.58253 -0.58152 -0.13771 0.13762 -0.13735 D82 R23 D76 D62 R10 1 0.13706 0.12548 0.10899 -0.10856 0.09754 RFO step: Lambda0=7.966215999D-04 Lambda=-8.76783119D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799816 RMS(Int)= 0.00009238 Iteration 2 RMS(Cart)= 0.00008978 RMS(Int)= 0.00005705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85288 0.00040 0.00000 -0.00127 -0.00128 2.85160 R2 2.85323 0.00040 0.00000 -0.00241 -0.00237 2.85085 R3 2.08319 -0.00008 0.00000 0.00044 0.00044 2.08364 R4 2.05882 0.00004 0.00000 0.00005 0.00005 2.05887 R5 2.67133 0.00089 0.00000 -0.01276 -0.01278 2.65854 R6 2.04988 0.00007 0.00000 -0.00031 -0.00031 2.04957 R7 4.11901 -0.00356 0.00000 0.06723 0.06725 4.18625 R8 2.62839 0.00071 0.00000 0.01304 0.01304 2.64143 R9 2.05016 0.00003 0.00000 0.00003 0.00003 2.05020 R10 2.67173 0.00089 0.00000 -0.01419 -0.01417 2.65755 R11 2.05017 0.00003 0.00000 0.00003 0.00003 2.05020 R12 2.04992 0.00008 0.00000 -0.00051 -0.00051 2.04940 R13 4.11106 -0.00354 0.00000 0.09135 0.09133 4.20239 R14 2.81723 0.00006 0.00000 0.00004 0.00001 2.81723 R15 2.80176 0.00044 0.00000 -0.00017 -0.00015 2.80161 R16 2.32021 -0.00015 0.00000 0.00012 0.00012 2.32033 R17 2.53934 0.00034 0.00000 0.00013 0.00009 2.53943 R18 2.05457 0.00000 0.00000 -0.00007 -0.00007 2.05450 R19 2.81706 0.00006 0.00000 0.00062 0.00060 2.81765 R20 2.05457 0.00000 0.00000 -0.00006 -0.00006 2.05450 R21 2.80245 0.00045 0.00000 -0.00259 -0.00256 2.79989 R22 2.32007 -0.00014 0.00000 0.00054 0.00054 2.32061 R23 2.68520 0.00114 0.00000 -0.01698 -0.01695 2.66825 R24 2.04873 0.00012 0.00000 -0.00068 -0.00068 2.04805 R25 2.04869 0.00011 0.00000 -0.00045 -0.00045 2.04824 A1 1.73722 -0.00005 0.00000 0.00611 0.00603 1.74324 A2 1.88961 0.00015 0.00000 -0.00454 -0.00453 1.88508 A3 2.02925 -0.00009 0.00000 0.00235 0.00236 2.03161 A4 1.88936 0.00015 0.00000 -0.00395 -0.00393 1.88543 A5 2.02936 -0.00009 0.00000 0.00220 0.00220 2.03155 A6 1.88014 -0.00003 0.00000 -0.00259 -0.00260 1.87754 A7 1.85151 0.00007 0.00000 0.00475 0.00461 1.85612 A8 2.15558 -0.00006 0.00000 0.00268 0.00257 2.15815 A9 1.60757 0.00012 0.00000 -0.00810 -0.00807 1.59950 A10 2.16957 -0.00012 0.00000 0.00450 0.00440 2.17397 A11 1.71796 -0.00002 0.00000 -0.00642 -0.00638 1.71159 A12 1.79848 0.00013 0.00000 -0.00952 -0.00951 1.78896 A13 1.90008 -0.00015 0.00000 0.00076 0.00072 1.90080 A14 2.18256 0.00005 0.00000 0.00144 0.00146 2.18401 A15 2.19108 0.00009 0.00000 -0.00149 -0.00147 2.18960 A16 1.90011 -0.00016 0.00000 0.00087 0.00086 1.90096 A17 2.19104 0.00010 0.00000 -0.00149 -0.00150 2.18953 A18 2.18247 0.00006 0.00000 0.00161 0.00160 2.18408 A19 1.85110 0.00007 0.00000 0.00596 0.00575 1.85686 A20 2.15513 -0.00006 0.00000 0.00415 0.00390 2.15903 A21 1.60944 0.00011 0.00000 -0.01352 -0.01350 1.59594 A22 2.16889 -0.00012 0.00000 0.00661 0.00639 2.17528 A23 1.71936 -0.00002 0.00000 -0.01068 -0.01063 1.70872 A24 1.79856 0.00013 0.00000 -0.00997 -0.00993 1.78863 A25 2.04638 0.00013 0.00000 -0.00060 -0.00058 2.04580 A26 2.09676 0.00006 0.00000 0.00098 0.00097 2.09773 A27 2.13995 -0.00019 0.00000 -0.00042 -0.00043 2.13953 A28 2.12850 0.00005 0.00000 -0.00096 -0.00101 2.12748 A29 2.01689 -0.00003 0.00000 0.00031 0.00033 2.01722 A30 2.13722 -0.00003 0.00000 0.00078 0.00081 2.13803 A31 2.12838 0.00005 0.00000 -0.00059 -0.00064 2.12774 A32 2.13730 -0.00003 0.00000 0.00055 0.00057 2.13786 A33 2.01694 -0.00003 0.00000 0.00016 0.00017 2.01711 A34 2.04649 0.00013 0.00000 -0.00092 -0.00089 2.04560 A35 2.09697 0.00006 0.00000 0.00029 0.00027 2.09724 A36 2.13964 -0.00019 0.00000 0.00059 0.00057 2.14021 A37 1.73770 0.00021 0.00000 -0.01038 -0.01034 1.72736 A38 1.77612 0.00010 0.00000 -0.00353 -0.00354 1.77258 A39 1.65334 -0.00003 0.00000 -0.02103 -0.02095 1.63238 A40 2.10105 -0.00019 0.00000 0.00403 0.00392 2.10497 A41 1.97308 0.00005 0.00000 0.00698 0.00666 1.97974 A42 2.08904 0.00001 0.00000 0.00660 0.00637 2.09541 A43 1.73725 0.00020 0.00000 -0.00936 -0.00935 1.72790 A44 1.77439 0.00010 0.00000 0.00185 0.00184 1.77623 A45 1.65218 -0.00003 0.00000 -0.01784 -0.01780 1.63438 A46 2.10163 -0.00019 0.00000 0.00223 0.00220 2.10383 A47 1.97378 0.00005 0.00000 0.00494 0.00473 1.97851 A48 2.08949 0.00001 0.00000 0.00535 0.00526 2.09475 D1 -0.53226 -0.00031 0.00000 0.02498 0.02500 -0.50726 D2 3.07310 -0.00007 0.00000 -0.00044 -0.00042 3.07268 D3 1.20260 -0.00029 0.00000 0.01627 0.01629 1.21888 D4 1.43905 -0.00012 0.00000 0.02179 0.02178 1.46083 D5 -1.23878 0.00012 0.00000 -0.00363 -0.00364 -1.24242 D6 -3.10928 -0.00010 0.00000 0.01308 0.01307 -3.09621 D7 -2.72602 -0.00011 0.00000 0.01647 0.01647 -2.70955 D8 0.87934 0.00013 0.00000 -0.00895 -0.00895 0.87039 D9 -0.99116 -0.00009 0.00000 0.00776 0.00776 -0.98341 D10 0.53259 0.00031 0.00000 -0.02581 -0.02586 0.50673 D11 -3.07605 0.00008 0.00000 0.00957 0.00956 -3.06649 D12 -1.20424 0.00030 0.00000 -0.01114 -0.01116 -1.21540 D13 -1.43891 0.00012 0.00000 -0.02215 -0.02218 -1.46109 D14 1.23563 -0.00012 0.00000 0.01322 0.01324 1.24888 D15 3.10744 0.00011 0.00000 -0.00749 -0.00748 3.09996 D16 2.72627 0.00011 0.00000 -0.01719 -0.01722 2.70905 D17 -0.88236 -0.00012 0.00000 0.01819 0.01820 -0.86417 D18 0.98944 0.00010 0.00000 -0.00253 -0.00252 0.98692 D19 0.35327 0.00019 0.00000 -0.01573 -0.01575 0.33752 D20 -2.92922 0.00020 0.00000 -0.01058 -0.01060 -2.93982 D21 3.02636 -0.00003 0.00000 0.00933 0.00935 3.03572 D22 -0.25612 -0.00003 0.00000 0.01448 0.01450 -0.24162 D23 -1.29904 0.00006 0.00000 -0.00607 -0.00607 -1.30512 D24 1.70165 0.00007 0.00000 -0.00092 -0.00092 1.70073 D25 1.50084 -0.00005 0.00000 -0.00252 -0.00249 1.49835 D26 -0.66297 0.00005 0.00000 -0.00217 -0.00211 -0.66508 D27 -2.78615 0.00003 0.00000 -0.00294 -0.00286 -2.78901 D28 -2.92179 0.00004 0.00000 0.00042 0.00038 -2.92141 D29 1.19758 0.00014 0.00000 0.00078 0.00076 1.19834 D30 -0.92560 0.00012 0.00000 0.00000 0.00001 -0.92558 D31 -0.68323 -0.00005 0.00000 -0.00084 -0.00086 -0.68409 D32 -2.84704 0.00005 0.00000 -0.00048 -0.00048 -2.84752 D33 1.31296 0.00003 0.00000 -0.00126 -0.00123 1.31174 D34 0.00075 0.00000 0.00000 -0.00195 -0.00195 -0.00120 D35 2.99980 0.00000 0.00000 0.00552 0.00549 3.00530 D36 -2.99909 -0.00001 0.00000 -0.00742 -0.00741 -3.00651 D37 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00001 D38 -0.35437 -0.00018 0.00000 0.01857 0.01860 -0.33578 D39 -3.02424 0.00003 0.00000 -0.01633 -0.01639 -3.04063 D40 1.30025 -0.00007 0.00000 0.00212 0.00210 1.30235 D41 2.92889 -0.00020 0.00000 0.01146 0.01150 2.94039 D42 0.25903 0.00002 0.00000 -0.02343 -0.02349 0.23553 D43 -1.69967 -0.00008 0.00000 -0.00499 -0.00500 -1.70467 D44 -1.50057 0.00005 0.00000 0.00081 0.00080 -1.49977 D45 0.66336 -0.00005 0.00000 0.00016 0.00012 0.66349 D46 2.78680 -0.00003 0.00000 0.00005 0.00000 2.78681 D47 2.92205 -0.00004 0.00000 -0.00207 -0.00205 2.92000 D48 -1.19720 -0.00014 0.00000 -0.00272 -0.00273 -1.19993 D49 0.92624 -0.00012 0.00000 -0.00283 -0.00285 0.92339 D50 0.68363 0.00005 0.00000 -0.00115 -0.00113 0.68250 D51 2.84756 -0.00005 0.00000 -0.00180 -0.00181 2.84575 D52 -1.31218 -0.00003 0.00000 -0.00191 -0.00193 -1.31411 D53 -0.12597 -0.00007 0.00000 0.01433 0.01433 -0.11164 D54 3.05131 -0.00002 0.00000 0.01023 0.01023 3.06154 D55 3.00173 -0.00006 0.00000 0.01198 0.01198 3.01371 D56 -0.10418 -0.00001 0.00000 0.00788 0.00788 -0.09630 D57 -1.79066 -0.00014 0.00000 -0.00858 -0.00858 -1.79924 D58 0.12319 0.00005 0.00000 -0.01185 -0.01187 0.11132 D59 2.75978 -0.00022 0.00000 0.01440 0.01442 2.77420 D60 1.36519 -0.00015 0.00000 -0.00618 -0.00618 1.35901 D61 -3.00413 0.00004 0.00000 -0.00945 -0.00948 -3.01361 D62 -0.36755 -0.00022 0.00000 0.01679 0.01682 -0.35073 D63 0.00011 0.00000 0.00000 -0.00069 -0.00069 -0.00058 D64 -3.10349 0.00006 0.00000 -0.00429 -0.00429 -3.10778 D65 3.10356 -0.00005 0.00000 0.00368 0.00368 3.10724 D66 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D67 0.12643 0.00007 0.00000 -0.01484 -0.01483 0.11159 D68 -3.00173 0.00006 0.00000 -0.01109 -0.01109 -3.01283 D69 -3.05070 0.00001 0.00000 -0.01146 -0.01145 -3.06216 D70 0.10432 0.00001 0.00000 -0.00771 -0.00771 0.09661 D71 1.79098 0.00014 0.00000 0.00642 0.00641 1.79739 D72 -0.12507 -0.00005 0.00000 0.01625 0.01629 -0.10878 D73 -2.75814 0.00021 0.00000 -0.02007 -0.02011 -2.77825 D74 -1.36440 0.00015 0.00000 0.00258 0.00257 -1.36183 D75 3.00274 -0.00004 0.00000 0.01241 0.01245 3.01519 D76 0.36967 0.00022 0.00000 -0.02391 -0.02395 0.34571 D77 -0.00021 0.00000 0.00000 0.00105 0.00105 0.00083 D78 -1.89397 -0.00024 0.00000 0.01038 0.01039 -1.88358 D79 1.78567 0.00003 0.00000 -0.01739 -0.01741 1.76826 D80 1.89505 0.00024 0.00000 -0.01248 -0.01250 1.88254 D81 0.00129 0.00000 0.00000 -0.00315 -0.00317 -0.00188 D82 -2.60226 0.00028 0.00000 -0.03092 -0.03096 -2.63322 D83 -1.78842 -0.00003 0.00000 0.02627 0.02631 -1.76211 D84 2.60101 -0.00027 0.00000 0.03560 0.03565 2.63666 D85 -0.00254 0.00000 0.00000 0.00783 0.00785 0.00531 Item Value Threshold Converged? Maximum Force 0.003564 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.038212 0.001800 NO RMS Displacement 0.008016 0.001200 NO Predicted change in Energy= 3.644249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148181 0.000760 1.389006 2 6 0 -1.542321 -1.153533 0.500551 3 6 0 -2.613592 -0.697559 -0.289175 4 6 0 -2.614530 0.700224 -0.287748 5 6 0 -1.545277 1.156061 0.503858 6 1 0 -1.815331 -0.001533 2.266879 7 1 0 -0.122177 0.001665 1.755532 8 1 0 -1.360913 -2.193306 0.750126 9 1 0 -3.246414 -1.326675 -0.906262 10 1 0 -3.248224 1.329688 -0.903585 11 1 0 -1.362085 2.195580 0.752811 12 6 0 1.191117 -1.460549 -0.252530 13 6 0 2.190171 -0.672175 0.523930 14 6 0 2.190735 0.671634 0.522061 15 6 0 1.192805 1.459130 -0.257157 16 6 0 0.102822 0.705081 -0.919419 17 6 0 0.100725 -0.706894 -0.916605 18 1 0 2.932046 -1.255886 1.063277 19 1 0 2.933201 1.256067 1.059814 20 1 0 -0.362698 1.246995 -1.734403 21 1 0 -0.362296 -1.250105 -1.732285 22 8 0 1.303013 2.678942 -0.346213 23 8 0 1.298959 -2.680679 -0.338008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509003 0.000000 3 C 2.334818 1.406841 0.000000 4 C 2.334724 2.281987 1.397784 0.000000 5 C 1.508607 2.309598 2.281689 1.406317 0.000000 6 H 1.102613 2.126394 2.766783 2.767183 2.126311 7 H 1.089508 2.219520 3.298014 3.297697 2.219129 8 H 2.295071 1.084585 2.210569 3.319828 3.363466 9 H 3.381261 2.216537 1.084918 2.211370 3.323595 10 H 3.381154 3.323866 2.211331 1.084918 2.216093 11 H 2.295155 3.363432 3.319979 2.210762 1.084498 12 C 3.209732 2.851855 3.880633 4.376429 3.860910 13 C 3.513658 3.763475 4.872158 5.062356 4.158897 14 C 3.514260 4.155407 5.061063 4.873108 3.767332 15 C 3.211995 3.857596 4.375042 3.882354 2.857987 16 C 2.718437 2.859590 3.121459 2.789808 2.223809 17 C 2.715950 2.215269 2.785906 3.122187 2.863152 18 H 4.281765 4.510775 5.735413 6.034579 5.116333 19 H 4.282738 5.113633 6.033518 5.736044 4.513962 20 H 3.453371 3.485551 3.307038 2.731761 2.533096 21 H 3.453221 2.527319 2.730606 3.311047 3.491334 22 O 4.023928 4.847762 5.171442 4.389293 3.339842 23 O 4.020097 3.332901 4.386708 5.171888 4.849638 6 7 8 9 10 6 H 0.000000 7 H 1.768689 0.000000 8 H 2.703868 2.713524 0.000000 9 H 3.724624 4.313989 2.655143 0.000000 10 H 3.725208 4.313551 4.325297 2.656365 0.000000 11 H 2.706500 2.712210 4.388887 4.325448 2.655360 12 C 4.185079 2.809827 2.838153 4.487424 5.283658 13 C 4.419466 2.705154 3.869781 5.659530 5.968366 14 C 4.421099 2.705526 4.568819 5.966233 5.661075 15 C 4.189652 2.811459 4.569069 5.280977 4.489695 16 C 3.785645 2.775028 3.651103 3.917344 3.408796 17 C 3.781980 2.773456 2.669045 3.404053 3.919603 18 H 5.055655 3.374749 4.405260 6.485173 6.982082 19 H 5.058372 3.375334 5.516657 6.980233 6.486167 20 H 4.436128 3.713266 4.359472 3.952899 3.003890 21 H 4.434361 3.713416 2.837117 3.001052 3.958618 22 O 4.872091 3.690028 5.660147 6.087357 4.779635 23 O 4.864367 3.687480 2.914874 4.776679 6.089318 11 12 13 14 15 11 H 0.000000 12 C 4.571305 0.000000 13 C 4.571097 1.490816 0.000000 14 C 3.872749 2.478998 1.343811 0.000000 15 C 2.844268 2.919683 2.479375 1.491038 0.000000 16 C 2.676544 2.513778 2.887407 2.537393 1.481636 17 C 3.653918 1.482548 2.538135 2.887602 2.513796 18 H 5.518022 2.191819 1.087195 2.134898 3.484224 19 H 4.407541 3.483835 2.134803 1.087196 2.191946 20 H 2.843382 3.455588 3.911576 3.455820 2.155655 21 H 4.364405 2.155702 3.455372 3.910643 3.454605 22 O 2.923053 4.142063 3.574099 2.360346 1.228014 23 O 5.661178 1.227865 2.360356 3.573931 4.141959 16 17 18 19 20 16 C 0.000000 17 C 1.411979 0.000000 18 H 3.972529 3.498243 0.000000 19 H 3.497427 3.972703 2.511956 0.000000 20 H 1.083780 2.168234 4.994674 4.320959 0.000000 21 H 2.167911 1.083882 4.320635 4.993698 2.497101 22 O 2.380158 3.637957 4.485898 2.580503 2.598488 23 O 3.637603 2.380413 2.580815 4.485824 4.487499 21 22 23 21 H 0.000000 22 O 4.486854 0.000000 23 O 2.598137 5.359628 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.152630 0.001452 1.383778 2 6 0 1.542234 1.154804 0.492107 3 6 0 2.610083 0.698292 -0.301931 4 6 0 2.611610 -0.699488 -0.298778 5 6 0 1.546168 -1.154783 0.498259 6 1 0 1.823775 0.005107 2.258596 7 1 0 0.128308 0.000579 1.754979 8 1 0 1.361533 2.194811 0.741219 9 1 0 3.239823 1.326903 -0.922676 10 1 0 3.242752 -1.329454 -0.916719 11 1 0 1.364546 -2.194067 0.749331 12 6 0 -1.194737 1.459763 -0.248882 13 6 0 -2.189912 0.671941 0.533101 14 6 0 -2.189924 -0.671870 0.532898 15 6 0 -1.195229 -1.459921 -0.249887 16 6 0 -0.108591 -0.706245 -0.918045 17 6 0 -0.107070 0.705733 -0.916989 18 1 0 -2.929563 1.256015 1.075102 19 1 0 -2.929687 -1.255941 1.074754 20 1 0 0.353434 -1.248978 -1.734472 21 1 0 0.352000 1.248123 -1.735443 22 8 0 -1.305334 -2.679887 -0.336929 23 8 0 -1.303477 2.679741 -0.335377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1244110 0.8880673 0.5920612 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.8050072271 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= 215 RedAO= T EigKep= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000160 -0.001226 -0.000097 Ang= 0.14 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. 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) = -575.526539245 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000126993 -0.000012760 0.000407349 2 6 0.000563874 -0.000116884 -0.000212898 3 6 -0.000216417 -0.000376918 -0.000293774 4 6 -0.000302452 0.000372334 -0.000387613 5 6 0.000748515 0.000106794 -0.000279862 6 1 0.000082041 -0.000002111 0.000017786 7 1 0.000054513 0.000003771 0.000003126 8 1 -0.000031412 -0.000024640 0.000054773 9 1 -0.000053328 -0.000010334 0.000038806 10 1 -0.000049223 0.000011907 0.000029861 11 1 -0.000067228 0.000047435 0.000088101 12 6 0.000292217 -0.000103912 0.000033620 13 6 0.000000852 -0.000114990 0.000022974 14 6 0.000009155 0.000122122 0.000008048 15 6 0.000363983 0.000135413 0.000097578 16 6 -0.000606724 0.000575973 0.000284283 17 6 -0.000441129 -0.000617293 0.000216580 18 1 0.000004743 0.000003133 -0.000003047 19 1 0.000005606 -0.000001991 -0.000004517 20 1 -0.000037695 0.000016123 -0.000088877 21 1 -0.000039710 0.000000611 -0.000047355 22 8 -0.000083662 -0.000119862 0.000008931 23 8 -0.000069525 0.000106080 0.000006127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748515 RMS 0.000229763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526704 RMS 0.000101629 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 --- -0.02699 0.00086 0.00401 0.00486 0.00837 Eigenvalues --- 0.01271 0.01286 0.01450 0.01687 0.01859 Eigenvalues --- 0.02023 0.02162 0.02458 0.02847 0.02916 Eigenvalues --- 0.03073 0.03473 0.03653 0.03716 0.03986 Eigenvalues --- 0.04249 0.04701 0.05050 0.05140 0.05307 Eigenvalues --- 0.06593 0.07296 0.07443 0.08427 0.09428 Eigenvalues --- 0.10216 0.10466 0.10915 0.11894 0.14356 Eigenvalues --- 0.15549 0.15873 0.17909 0.20540 0.21499 Eigenvalues --- 0.22750 0.24731 0.25107 0.28264 0.29014 Eigenvalues --- 0.29294 0.30207 0.31406 0.32879 0.34974 Eigenvalues --- 0.35695 0.36057 0.36157 0.36216 0.36242 Eigenvalues --- 0.36471 0.36492 0.36781 0.36851 0.45296 Eigenvalues --- 0.55486 0.81442 0.81541 Eigenvectors required to have negative eigenvalues: R7 R13 D82 D1 D10 1 -0.58654 -0.56801 0.14330 -0.14156 0.14141 D84 R23 D62 D76 D4 1 -0.14081 0.11674 -0.11372 0.11035 -0.10061 RFO step: Lambda0=1.550461212D-05 Lambda=-1.20491709D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00630282 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00002926 RMS(Int)= 0.00001489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85160 0.00025 0.00000 -0.00131 -0.00130 2.85030 R2 2.85085 0.00026 0.00000 0.00181 0.00181 2.85266 R3 2.08364 -0.00004 0.00000 -0.00006 -0.00006 2.08358 R4 2.05887 0.00005 0.00000 0.00018 0.00018 2.05905 R5 2.65854 0.00039 0.00000 -0.00303 -0.00301 2.65553 R6 2.04957 0.00003 0.00000 -0.00028 -0.00028 2.04929 R7 4.18625 -0.00037 0.00000 0.04520 0.04520 4.23145 R8 2.64143 0.00043 0.00000 0.00237 0.00237 2.64380 R9 2.05020 0.00001 0.00000 0.00002 0.00002 2.05021 R10 2.65755 0.00046 0.00000 0.00111 0.00110 2.65865 R11 2.05020 0.00002 0.00000 0.00001 0.00001 2.05021 R12 2.04940 0.00005 0.00000 0.00038 0.00038 2.04978 R13 4.20239 -0.00045 0.00000 -0.02265 -0.02265 4.17974 R14 2.81723 0.00003 0.00000 0.00084 0.00083 2.81807 R15 2.80161 0.00019 0.00000 -0.00313 -0.00313 2.79848 R16 2.32033 -0.00011 0.00000 0.00049 0.00049 2.32082 R17 2.53943 0.00013 0.00000 0.00013 0.00012 2.53956 R18 2.05450 0.00000 0.00000 -0.00001 -0.00001 2.05449 R19 2.81765 0.00001 0.00000 -0.00092 -0.00093 2.81673 R20 2.05450 0.00000 0.00000 -0.00002 -0.00002 2.05448 R21 2.79989 0.00026 0.00000 0.00400 0.00400 2.80389 R22 2.32061 -0.00013 0.00000 -0.00068 -0.00068 2.31993 R23 2.66825 0.00053 0.00000 -0.00089 -0.00089 2.66736 R24 2.04805 0.00009 0.00000 0.00042 0.00042 2.04847 R25 2.04824 0.00005 0.00000 -0.00035 -0.00035 2.04789 A1 1.74324 0.00001 0.00000 0.00071 0.00075 1.74399 A2 1.88508 0.00002 0.00000 0.00094 0.00093 1.88601 A3 2.03161 -0.00002 0.00000 -0.00030 -0.00032 2.03129 A4 1.88543 0.00003 0.00000 -0.00055 -0.00057 1.88487 A5 2.03155 -0.00003 0.00000 -0.00009 -0.00010 2.03146 A6 1.87754 -0.00002 0.00000 -0.00059 -0.00058 1.87695 A7 1.85612 0.00005 0.00000 0.00258 0.00253 1.85865 A8 2.15815 -0.00004 0.00000 0.00191 0.00185 2.16000 A9 1.59950 0.00003 0.00000 -0.00890 -0.00889 1.59061 A10 2.17397 -0.00002 0.00000 0.00323 0.00318 2.17715 A11 1.71159 -0.00004 0.00000 -0.00764 -0.00763 1.70395 A12 1.78896 0.00003 0.00000 -0.00101 -0.00100 1.78796 A13 1.90080 -0.00004 0.00000 0.00031 0.00033 1.90113 A14 2.18401 0.00002 0.00000 0.00050 0.00049 2.18450 A15 2.18960 0.00001 0.00000 -0.00020 -0.00021 2.18939 A16 1.90096 -0.00008 0.00000 -0.00033 -0.00033 1.90063 A17 2.18953 0.00004 0.00000 0.00008 0.00008 2.18961 A18 2.18408 0.00005 0.00000 0.00022 0.00022 2.18429 A19 1.85686 0.00004 0.00000 -0.00052 -0.00054 1.85631 A20 2.15903 -0.00004 0.00000 -0.00173 -0.00175 2.15728 A21 1.59594 0.00004 0.00000 0.00615 0.00616 1.60209 A22 2.17528 -0.00002 0.00000 -0.00221 -0.00222 2.17306 A23 1.70872 -0.00004 0.00000 0.00436 0.00437 1.71309 A24 1.78863 0.00004 0.00000 0.00001 0.00002 1.78865 A25 2.04580 0.00006 0.00000 -0.00026 -0.00025 2.04555 A26 2.09773 0.00003 0.00000 -0.00084 -0.00085 2.09689 A27 2.13953 -0.00009 0.00000 0.00107 0.00107 2.14060 A28 2.12748 0.00004 0.00000 0.00049 0.00049 2.12797 A29 2.01722 -0.00001 0.00000 -0.00020 -0.00020 2.01702 A30 2.13803 -0.00002 0.00000 -0.00032 -0.00031 2.13771 A31 2.12774 0.00003 0.00000 -0.00060 -0.00060 2.12714 A32 2.13786 -0.00002 0.00000 0.00038 0.00039 2.13825 A33 2.01711 -0.00001 0.00000 0.00026 0.00026 2.01737 A34 2.04560 0.00006 0.00000 0.00057 0.00057 2.04618 A35 2.09724 0.00004 0.00000 0.00124 0.00124 2.09847 A36 2.14021 -0.00010 0.00000 -0.00178 -0.00178 2.13843 A37 1.72736 0.00006 0.00000 0.00025 0.00026 1.72762 A38 1.77258 0.00003 0.00000 0.00742 0.00740 1.77999 A39 1.63238 -0.00004 0.00000 0.00106 0.00107 1.63345 A40 2.10497 -0.00010 0.00000 -0.00229 -0.00229 2.10268 A41 1.97974 0.00004 0.00000 -0.00145 -0.00147 1.97827 A42 2.09541 0.00004 0.00000 -0.00057 -0.00061 2.09481 A43 1.72790 0.00008 0.00000 -0.00182 -0.00181 1.72610 A44 1.77623 -0.00001 0.00000 -0.00788 -0.00789 1.76834 A45 1.63438 -0.00003 0.00000 -0.00742 -0.00741 1.62697 A46 2.10383 -0.00009 0.00000 0.00241 0.00239 2.10622 A47 1.97851 0.00004 0.00000 0.00372 0.00367 1.98218 A48 2.09475 0.00003 0.00000 0.00225 0.00215 2.09690 D1 -0.50726 -0.00003 0.00000 0.00515 0.00515 -0.50210 D2 3.07268 -0.00001 0.00000 -0.01238 -0.01239 3.06029 D3 1.21888 -0.00006 0.00000 -0.00533 -0.00533 1.21355 D4 1.46083 0.00002 0.00000 0.00514 0.00515 1.46599 D5 -1.24242 0.00004 0.00000 -0.01238 -0.01238 -1.25480 D6 -3.09621 -0.00001 0.00000 -0.00533 -0.00533 -3.10154 D7 -2.70955 0.00001 0.00000 0.00490 0.00490 -2.70465 D8 0.87039 0.00003 0.00000 -0.01263 -0.01264 0.85775 D9 -0.98341 -0.00002 0.00000 -0.00558 -0.00558 -0.98899 D10 0.50673 0.00002 0.00000 -0.00288 -0.00288 0.50385 D11 -3.06649 -0.00001 0.00000 -0.01321 -0.01320 -3.07969 D12 -1.21540 0.00005 0.00000 -0.00926 -0.00925 -1.22466 D13 -1.46109 -0.00002 0.00000 -0.00404 -0.00404 -1.46513 D14 1.24888 -0.00005 0.00000 -0.01437 -0.01437 1.23451 D15 3.09996 0.00001 0.00000 -0.01041 -0.01042 3.08955 D16 2.70905 0.00000 0.00000 -0.00278 -0.00277 2.70628 D17 -0.86417 -0.00004 0.00000 -0.01311 -0.01310 -0.87726 D18 0.98692 0.00002 0.00000 -0.00915 -0.00915 0.97777 D19 0.33752 0.00001 0.00000 -0.00640 -0.00641 0.33111 D20 -2.93982 0.00004 0.00000 -0.00170 -0.00170 -2.94152 D21 3.03572 -0.00001 0.00000 0.01091 0.01092 3.04664 D22 -0.24162 0.00002 0.00000 0.01561 0.01562 -0.22600 D23 -1.30512 -0.00001 0.00000 0.00489 0.00489 -1.30023 D24 1.70073 0.00002 0.00000 0.00959 0.00959 1.71032 D25 1.49835 -0.00005 0.00000 0.00238 0.00237 1.50072 D26 -0.66508 0.00002 0.00000 0.00305 0.00303 -0.66205 D27 -2.78901 -0.00001 0.00000 0.00443 0.00439 -2.78462 D28 -2.92141 0.00000 0.00000 0.00304 0.00307 -2.91835 D29 1.19834 0.00007 0.00000 0.00372 0.00373 1.20207 D30 -0.92558 0.00004 0.00000 0.00509 0.00509 -0.92049 D31 -0.68409 -0.00003 0.00000 0.00317 0.00318 -0.68091 D32 -2.84752 0.00004 0.00000 0.00385 0.00384 -2.84368 D33 1.31174 0.00002 0.00000 0.00522 0.00520 1.31694 D34 -0.00120 0.00000 0.00000 0.00511 0.00511 0.00391 D35 3.00530 0.00004 0.00000 0.00486 0.00486 3.01016 D36 -3.00651 -0.00004 0.00000 0.00032 0.00032 -3.00618 D37 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D38 -0.33578 0.00000 0.00000 -0.00104 -0.00103 -0.33681 D39 -3.04063 0.00004 0.00000 0.00925 0.00926 -3.03137 D40 1.30235 0.00003 0.00000 0.00669 0.00670 1.30905 D41 2.94039 -0.00004 0.00000 -0.00077 -0.00077 2.93961 D42 0.23553 0.00000 0.00000 0.00952 0.00952 0.24506 D43 -1.70467 -0.00001 0.00000 0.00696 0.00696 -1.69771 D44 -1.49977 0.00005 0.00000 0.00334 0.00334 -1.49643 D45 0.66349 -0.00002 0.00000 0.00341 0.00343 0.66691 D46 2.78681 0.00001 0.00000 0.00458 0.00459 2.79140 D47 2.92000 0.00001 0.00000 0.00263 0.00262 2.92262 D48 -1.19993 -0.00007 0.00000 0.00269 0.00271 -1.19722 D49 0.92339 -0.00004 0.00000 0.00387 0.00387 0.92726 D50 0.68250 0.00003 0.00000 0.00331 0.00331 0.68580 D51 2.84575 -0.00004 0.00000 0.00338 0.00339 2.84914 D52 -1.31411 -0.00001 0.00000 0.00455 0.00456 -1.30956 D53 -0.11164 -0.00002 0.00000 0.00172 0.00172 -0.10992 D54 3.06154 -0.00001 0.00000 0.00254 0.00254 3.06408 D55 3.01371 0.00000 0.00000 -0.00021 -0.00021 3.01350 D56 -0.09630 0.00001 0.00000 0.00061 0.00061 -0.09569 D57 -1.79924 0.00000 0.00000 0.00310 0.00310 -1.79614 D58 0.11132 0.00001 0.00000 -0.00685 -0.00687 0.10445 D59 2.77420 -0.00001 0.00000 0.01136 0.01137 2.78557 D60 1.35901 -0.00002 0.00000 0.00510 0.00511 1.36411 D61 -3.01361 -0.00001 0.00000 -0.00485 -0.00486 -3.01847 D62 -0.35073 -0.00003 0.00000 0.01336 0.01337 -0.33736 D63 -0.00058 0.00000 0.00000 0.00238 0.00238 0.00180 D64 -3.10778 0.00001 0.00000 0.00072 0.00072 -3.10706 D65 3.10724 -0.00001 0.00000 0.00150 0.00150 3.10874 D66 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D67 0.11159 0.00001 0.00000 -0.00152 -0.00152 0.11007 D68 -3.01283 0.00000 0.00000 -0.00351 -0.00351 -3.01634 D69 -3.06216 0.00001 0.00000 0.00003 0.00003 -3.06213 D70 0.09661 -0.00001 0.00000 -0.00196 -0.00196 0.09465 D71 1.79739 0.00003 0.00000 0.00468 0.00468 1.80207 D72 -0.10878 -0.00001 0.00000 -0.00368 -0.00367 -0.11245 D73 -2.77825 0.00003 0.00000 0.00566 0.00566 -2.77259 D74 -1.36183 0.00004 0.00000 0.00676 0.00675 -1.35508 D75 3.01519 0.00000 0.00000 -0.00161 -0.00160 3.01359 D76 0.34571 0.00004 0.00000 0.00774 0.00773 0.35345 D77 0.00083 0.00000 0.00000 -0.00339 -0.00339 -0.00255 D78 -1.88358 -0.00005 0.00000 0.00329 0.00329 -1.88029 D79 1.76826 -0.00003 0.00000 -0.01653 -0.01654 1.75171 D80 1.88254 0.00006 0.00000 0.00109 0.00109 1.88363 D81 -0.00188 0.00000 0.00000 0.00776 0.00777 0.00589 D82 -2.63322 0.00003 0.00000 -0.01206 -0.01207 -2.64529 D83 -1.76211 0.00002 0.00000 -0.00914 -0.00914 -1.77125 D84 2.63666 -0.00004 0.00000 -0.00247 -0.00246 2.63420 D85 0.00531 -0.00001 0.00000 -0.02229 -0.02230 -0.01698 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.025300 0.001800 NO RMS Displacement 0.006307 0.001200 NO Predicted change in Energy= 1.691669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149340 0.001815 1.389288 2 6 0 -1.552792 -1.156358 0.511291 3 6 0 -2.617045 -0.701141 -0.285491 4 6 0 -2.612263 0.697871 -0.292931 5 6 0 -1.540358 1.154091 0.495897 6 1 0 -1.814219 0.011855 2.268791 7 1 0 -0.122544 -0.001649 1.753856 8 1 0 -1.368830 -2.195267 0.761947 9 1 0 -3.252519 -1.331380 -0.898708 10 1 0 -3.243374 1.326076 -0.912702 11 1 0 -1.359145 2.194375 0.743973 12 6 0 1.194408 -1.459458 -0.259313 13 6 0 2.192189 -0.672497 0.521053 14 6 0 2.191905 0.671375 0.524181 15 6 0 1.192349 1.460108 -0.250754 16 6 0 0.101532 0.706536 -0.916919 17 6 0 0.106538 -0.704951 -0.922867 18 1 0 2.934522 -1.257450 1.058415 19 1 0 2.933671 1.254621 1.064163 20 1 0 -0.360591 1.250729 -1.732615 21 1 0 -0.364846 -1.247411 -1.733996 22 8 0 1.297726 2.680419 -0.333634 23 8 0 1.304583 -2.679375 -0.348472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508316 0.000000 3 C 2.335206 1.405246 0.000000 4 C 2.335486 2.281976 1.399040 0.000000 5 C 1.509563 2.310534 2.282917 1.406900 0.000000 6 H 1.102584 2.126469 2.770784 2.769460 2.126701 7 H 1.089602 2.218768 3.297083 3.298085 2.219998 8 H 2.295409 1.084436 2.210786 3.321014 3.364283 9 H 3.381671 2.215356 1.084926 2.212409 3.324754 10 H 3.381982 3.323899 2.212531 1.084924 2.216753 11 H 2.295162 3.364380 3.320560 2.210203 1.084698 12 C 3.216575 2.869287 3.886245 4.375607 3.857450 13 C 3.517719 3.776123 4.876481 5.061940 4.155594 14 C 3.515770 4.166957 5.066100 4.873233 3.763456 15 C 3.209340 3.868127 4.379918 3.880446 2.849354 16 C 2.716597 2.871750 3.125847 2.784622 2.211822 17 C 2.724483 2.239186 2.797171 3.123557 2.860278 18 H 4.286392 4.521676 5.738942 6.034587 5.114343 19 H 4.283248 5.123167 6.037965 5.736642 4.511094 20 H 3.453721 3.500076 3.315954 2.729171 2.523382 21 H 3.454114 2.541815 2.732944 3.303283 3.481590 22 O 4.016404 4.853886 5.173267 4.384081 3.327539 23 O 4.028689 3.350130 4.392783 5.172094 4.847898 6 7 8 9 10 6 H 0.000000 7 H 1.768362 0.000000 8 H 2.709305 2.710917 0.000000 9 H 3.729080 4.312891 2.655628 0.000000 10 H 3.727138 4.314275 4.326456 2.657509 0.000000 11 H 2.701029 2.715063 4.389690 4.325993 2.654964 12 C 4.196178 2.812903 2.855622 4.494484 5.280154 13 C 4.424278 2.706997 3.880428 5.665218 5.966180 14 C 4.419011 2.705871 4.577445 5.973056 5.659993 15 C 4.181506 2.807871 4.576786 5.288582 4.486846 16 C 3.781723 2.772143 3.660740 3.924678 3.401801 17 C 3.793388 2.777041 2.690046 3.417054 3.917536 18 H 5.062281 3.377326 4.414321 6.489628 6.980423 19 H 5.053520 3.375551 5.523095 6.986359 6.486061 20 H 4.433858 3.712223 4.371988 3.965595 2.998062 21 H 4.439453 3.711570 2.852394 3.007227 3.947568 22 O 4.855723 3.683513 5.664197 6.092501 4.774008 23 O 4.880545 3.691436 2.935052 4.784039 6.086536 11 12 13 14 15 11 H 0.000000 12 C 4.569214 0.000000 13 C 4.569532 1.491257 0.000000 14 C 3.870115 2.479781 1.343876 0.000000 15 C 2.835270 2.919579 2.478582 1.490548 0.000000 16 C 2.665672 2.513633 2.887964 2.539225 1.483755 17 C 3.651393 1.480893 2.536907 2.887382 2.513603 18 H 5.518111 2.192079 1.087192 2.134772 3.483419 19 H 4.406124 3.484660 2.135076 1.087186 2.191673 20 H 2.832149 3.454527 3.910819 3.456011 2.156705 21 H 4.356014 2.156601 3.457485 3.913832 3.457676 22 O 2.907995 4.141833 3.573877 2.360436 1.227653 23 O 5.660595 1.228123 2.360398 3.574408 4.142157 16 17 18 19 20 16 C 0.000000 17 C 1.411508 0.000000 18 H 3.973035 3.496888 0.000000 19 H 3.499442 3.972517 2.512078 0.000000 20 H 1.084005 2.167623 4.993854 4.321359 0.000000 21 H 2.168648 1.083696 4.322440 4.997007 2.498145 22 O 2.380612 3.636874 4.485946 2.581289 2.598302 23 O 3.637974 2.379830 2.580291 4.486178 4.487135 21 22 23 21 H 0.000000 22 O 4.489210 0.000000 23 O 2.599460 5.359819 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154232 -0.004457 1.383842 2 6 0 1.553575 1.155305 0.506063 3 6 0 2.613997 0.701496 -0.296606 4 6 0 2.609095 -0.697500 -0.306591 5 6 0 1.540926 -1.155111 0.486487 6 1 0 1.823286 -0.016146 2.260152 7 1 0 0.129182 -0.001608 1.753296 8 1 0 1.370871 2.193762 0.759498 9 1 0 3.246587 1.332827 -0.911681 10 1 0 3.237213 -1.324599 -0.930509 11 1 0 1.360831 -2.195839 0.733512 12 6 0 -1.197241 1.459964 -0.250907 13 6 0 -2.191348 0.671623 0.532749 14 6 0 -2.191131 -0.672252 0.533409 15 6 0 -1.195321 -1.459613 -0.247718 16 6 0 -0.107638 -0.704876 -0.917679 17 6 0 -0.112585 0.706619 -0.921012 18 1 0 -2.931080 1.255628 1.074709 19 1 0 -2.930356 -1.256450 1.075841 20 1 0 0.350567 -1.247596 -1.736562 21 1 0 0.354968 1.250543 -1.733377 22 8 0 -1.301165 -2.679764 -0.332336 23 8 0 -1.307764 2.680049 -0.337302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239804 0.8869158 0.5915881 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5323480386 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000598 -0.000162 -0.000082 Ang= -0.07 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. 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) = -575.526528078 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000027894 0.000040435 0.000067694 2 6 0.000374222 0.000008746 -0.000180162 3 6 -0.000144073 -0.000067712 -0.000163150 4 6 0.000129503 0.000086046 0.000123595 5 6 -0.000226263 0.000021325 0.000037268 6 1 0.000010757 0.000006298 -0.000000672 7 1 0.000008059 -0.000012883 -0.000004655 8 1 -0.000069045 -0.000036955 0.000070206 9 1 0.000001770 -0.000003238 -0.000010834 10 1 -0.000009716 -0.000001911 0.000014377 11 1 0.000035733 -0.000029046 -0.000027744 12 6 0.000150864 -0.000061759 0.000093584 13 6 0.000011930 -0.000025703 -0.000020923 14 6 -0.000011223 0.000004936 0.000025001 15 6 -0.000060733 -0.000038213 -0.000104044 16 6 0.000186868 0.000060857 -0.000069978 17 6 -0.000344454 0.000056774 0.000160376 18 1 0.000001145 -0.000001754 -0.000001708 19 1 -0.000001294 -0.000002273 0.000003697 20 1 -0.000007916 -0.000022259 0.000056574 21 1 0.000010884 -0.000026751 -0.000073783 22 8 0.000013659 0.000007867 -0.000001622 23 8 -0.000032786 0.000037173 0.000006901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374222 RMS 0.000092945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184151 RMS 0.000032185 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 --- -0.02689 0.00303 0.00412 0.00485 0.00840 Eigenvalues --- 0.01271 0.01287 0.01446 0.01687 0.01862 Eigenvalues --- 0.02022 0.02162 0.02458 0.02846 0.02921 Eigenvalues --- 0.03067 0.03476 0.03658 0.03716 0.03987 Eigenvalues --- 0.04248 0.04700 0.05053 0.05140 0.05307 Eigenvalues --- 0.06603 0.07293 0.07443 0.08426 0.09433 Eigenvalues --- 0.10216 0.10466 0.10914 0.11895 0.14353 Eigenvalues --- 0.15548 0.15872 0.17918 0.20552 0.21499 Eigenvalues --- 0.22750 0.24731 0.25132 0.28265 0.29014 Eigenvalues --- 0.29321 0.30208 0.31416 0.32879 0.34974 Eigenvalues --- 0.35695 0.36065 0.36157 0.36217 0.36243 Eigenvalues --- 0.36473 0.36494 0.36781 0.36852 0.45302 Eigenvalues --- 0.55486 0.81442 0.81541 Eigenvectors required to have negative eigenvalues: R13 R7 D84 D1 D10 1 0.58494 0.56748 0.14397 0.14241 -0.14187 D82 R23 D76 D62 D13 1 -0.14164 -0.11667 -0.11344 0.11102 -0.10218 RFO step: Lambda0=1.900267945D-07 Lambda=-1.43905657D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488158 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 0.00005 0.00000 0.00127 0.00128 2.85158 R2 2.85266 0.00001 0.00000 -0.00120 -0.00120 2.85147 R3 2.08358 -0.00001 0.00000 -0.00002 -0.00002 2.08357 R4 2.05905 0.00001 0.00000 0.00002 0.00002 2.05907 R5 2.65553 0.00013 0.00000 0.00157 0.00157 2.65710 R6 2.04929 0.00004 0.00000 0.00027 0.00027 2.04956 R7 4.23145 -0.00018 0.00000 -0.02628 -0.02628 4.20517 R8 2.64380 0.00007 0.00000 0.00024 0.00024 2.64404 R9 2.05021 0.00001 0.00000 0.00000 0.00000 2.05021 R10 2.65865 -0.00010 0.00000 -0.00174 -0.00174 2.65691 R11 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R12 2.04978 -0.00003 0.00000 -0.00026 -0.00026 2.04953 R13 4.17974 0.00008 0.00000 0.02781 0.02781 4.20755 R14 2.81807 -0.00003 0.00000 -0.00071 -0.00071 2.81736 R15 2.79848 0.00013 0.00000 0.00291 0.00291 2.80140 R16 2.32082 -0.00004 0.00000 -0.00049 -0.00049 2.32033 R17 2.53956 0.00001 0.00000 0.00002 0.00002 2.53957 R18 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05449 R19 2.81673 0.00003 0.00000 0.00070 0.00070 2.81743 R20 2.05448 0.00000 0.00000 0.00000 0.00000 2.05449 R21 2.80389 -0.00008 0.00000 -0.00279 -0.00279 2.80110 R22 2.31993 0.00001 0.00000 0.00045 0.00045 2.32038 R23 2.66736 0.00001 0.00000 -0.00011 -0.00011 2.66725 R24 2.04847 -0.00005 0.00000 -0.00031 -0.00031 2.04816 R25 2.04789 0.00006 0.00000 0.00031 0.00031 2.04820 A1 1.74399 0.00000 0.00000 0.00001 0.00004 1.74403 A2 1.88601 0.00002 0.00000 -0.00050 -0.00050 1.88551 A3 2.03129 -0.00002 0.00000 0.00001 0.00000 2.03130 A4 1.88487 -0.00001 0.00000 0.00067 0.00066 1.88553 A5 2.03146 0.00002 0.00000 -0.00011 -0.00012 2.03134 A6 1.87695 0.00000 0.00000 -0.00006 -0.00006 1.87689 A7 1.85865 0.00000 0.00000 -0.00108 -0.00111 1.85754 A8 2.16000 -0.00001 0.00000 -0.00140 -0.00142 2.15858 A9 1.59061 0.00002 0.00000 0.00588 0.00589 1.59650 A10 2.17715 0.00000 0.00000 -0.00205 -0.00206 2.17508 A11 1.70395 -0.00001 0.00000 0.00457 0.00457 1.70852 A12 1.78796 0.00002 0.00000 0.00038 0.00038 1.78834 A13 1.90113 -0.00008 0.00000 -0.00029 -0.00029 1.90085 A14 2.18450 0.00004 0.00000 -0.00005 -0.00005 2.18445 A15 2.18939 0.00004 0.00000 0.00013 0.00012 2.18951 A16 1.90063 0.00006 0.00000 0.00026 0.00027 1.90090 A17 2.18961 -0.00003 0.00000 -0.00013 -0.00013 2.18948 A18 2.18429 -0.00003 0.00000 0.00015 0.00015 2.18444 A19 1.85631 0.00002 0.00000 0.00136 0.00133 1.85765 A20 2.15728 -0.00001 0.00000 0.00145 0.00143 2.15871 A21 1.60209 -0.00002 0.00000 -0.00614 -0.00613 1.59596 A22 2.17306 0.00000 0.00000 0.00221 0.00219 2.17525 A23 1.71309 -0.00001 0.00000 -0.00493 -0.00492 1.70817 A24 1.78865 0.00001 0.00000 -0.00037 -0.00037 1.78828 A25 2.04555 0.00001 0.00000 0.00034 0.00035 2.04590 A26 2.09689 0.00002 0.00000 0.00086 0.00086 2.09775 A27 2.14060 -0.00003 0.00000 -0.00118 -0.00118 2.13941 A28 2.12797 -0.00002 0.00000 -0.00044 -0.00044 2.12753 A29 2.01702 0.00001 0.00000 0.00019 0.00019 2.01721 A30 2.13771 0.00001 0.00000 0.00028 0.00029 2.13800 A31 2.12714 0.00001 0.00000 0.00044 0.00043 2.12757 A32 2.13825 -0.00001 0.00000 -0.00028 -0.00028 2.13797 A33 2.01737 0.00000 0.00000 -0.00018 -0.00018 2.01719 A34 2.04618 0.00002 0.00000 -0.00030 -0.00030 2.04588 A35 2.09847 -0.00002 0.00000 -0.00082 -0.00082 2.09766 A36 2.13843 0.00000 0.00000 0.00110 0.00109 2.13952 A37 1.72762 0.00004 0.00000 -0.00083 -0.00082 1.72681 A38 1.77999 -0.00005 0.00000 -0.00610 -0.00611 1.77388 A39 1.63345 0.00001 0.00000 -0.00372 -0.00371 1.62974 A40 2.10268 0.00001 0.00000 0.00187 0.00186 2.10454 A41 1.97827 -0.00001 0.00000 0.00216 0.00214 1.98041 A42 2.09481 0.00000 0.00000 0.00125 0.00121 2.09602 A43 1.72610 -0.00002 0.00000 0.00071 0.00072 1.72682 A44 1.76834 0.00006 0.00000 0.00612 0.00611 1.77446 A45 1.62697 -0.00002 0.00000 0.00300 0.00301 1.62998 A46 2.10622 -0.00003 0.00000 -0.00184 -0.00184 2.10438 A47 1.98218 0.00001 0.00000 -0.00191 -0.00193 1.98025 A48 2.09690 0.00001 0.00000 -0.00093 -0.00097 2.09593 D1 -0.50210 0.00000 0.00000 -0.00055 -0.00056 -0.50266 D2 3.06029 0.00003 0.00000 0.01021 0.01021 3.07050 D3 1.21355 0.00000 0.00000 0.00593 0.00593 1.21948 D4 1.46599 0.00000 0.00000 0.00002 0.00002 1.46601 D5 -1.25480 0.00003 0.00000 0.01079 0.01079 -1.24401 D6 -3.10154 -0.00001 0.00000 0.00650 0.00650 -3.09504 D7 -2.70465 -0.00001 0.00000 -0.00044 -0.00044 -2.70508 D8 0.85775 0.00003 0.00000 0.01033 0.01033 0.86808 D9 -0.98899 -0.00001 0.00000 0.00604 0.00604 -0.98295 D10 0.50385 0.00001 0.00000 -0.00126 -0.00126 0.50259 D11 -3.07969 0.00003 0.00000 0.01006 0.01007 -3.06963 D12 -1.22466 0.00003 0.00000 0.00564 0.00564 -1.21902 D13 -1.46513 -0.00001 0.00000 -0.00094 -0.00094 -1.46607 D14 1.23451 0.00001 0.00000 0.01039 0.01039 1.24490 D15 3.08955 0.00001 0.00000 0.00596 0.00596 3.09550 D16 2.70628 -0.00001 0.00000 -0.00130 -0.00130 2.70498 D17 -0.87726 0.00001 0.00000 0.01003 0.01003 -0.86723 D18 0.97777 0.00001 0.00000 0.00560 0.00560 0.98337 D19 0.33111 -0.00001 0.00000 0.00274 0.00273 0.33385 D20 -2.94152 0.00001 0.00000 0.00102 0.00102 -2.94050 D21 3.04664 -0.00004 0.00000 -0.00796 -0.00796 3.03868 D22 -0.22600 -0.00003 0.00000 -0.00967 -0.00967 -0.23567 D23 -1.30023 -0.00002 0.00000 -0.00469 -0.00470 -1.30492 D24 1.71032 -0.00001 0.00000 -0.00640 -0.00641 1.70392 D25 1.50072 -0.00001 0.00000 -0.00218 -0.00218 1.49853 D26 -0.66205 0.00001 0.00000 -0.00244 -0.00245 -0.66451 D27 -2.78462 0.00000 0.00000 -0.00344 -0.00346 -2.78807 D28 -2.91835 -0.00001 0.00000 -0.00213 -0.00212 -2.92047 D29 1.20207 0.00001 0.00000 -0.00240 -0.00240 1.19967 D30 -0.92049 0.00000 0.00000 -0.00340 -0.00340 -0.92389 D31 -0.68091 -0.00001 0.00000 -0.00246 -0.00245 -0.68336 D32 -2.84368 0.00001 0.00000 -0.00272 -0.00272 -2.84641 D33 1.31694 0.00000 0.00000 -0.00372 -0.00373 1.31321 D34 0.00391 0.00001 0.00000 -0.00407 -0.00407 -0.00016 D35 3.01016 0.00000 0.00000 -0.00184 -0.00184 3.00832 D36 -3.00618 0.00000 0.00000 -0.00233 -0.00233 -3.00852 D37 0.00006 -0.00001 0.00000 -0.00010 -0.00010 -0.00004 D38 -0.33681 -0.00001 0.00000 0.00319 0.00319 -0.33362 D39 -3.03137 -0.00003 0.00000 -0.00802 -0.00802 -3.03939 D40 1.30905 -0.00003 0.00000 -0.00457 -0.00456 1.30449 D41 2.93961 0.00000 0.00000 0.00099 0.00100 2.94061 D42 0.24506 -0.00002 0.00000 -0.01021 -0.01022 0.23484 D43 -1.69771 -0.00002 0.00000 -0.00676 -0.00676 -1.70446 D44 -1.49643 0.00000 0.00000 -0.00215 -0.00214 -1.49857 D45 0.66691 0.00001 0.00000 -0.00247 -0.00246 0.66446 D46 2.79140 0.00000 0.00000 -0.00349 -0.00347 2.78793 D47 2.92262 -0.00002 0.00000 -0.00218 -0.00219 2.92043 D48 -1.19722 -0.00001 0.00000 -0.00250 -0.00250 -1.19972 D49 0.92726 -0.00001 0.00000 -0.00352 -0.00351 0.92375 D50 0.68580 -0.00001 0.00000 -0.00250 -0.00250 0.68330 D51 2.84914 0.00000 0.00000 -0.00282 -0.00282 2.84633 D52 -1.30956 -0.00001 0.00000 -0.00384 -0.00383 -1.31339 D53 -0.10992 0.00000 0.00000 0.00014 0.00014 -0.10978 D54 3.06408 0.00000 0.00000 -0.00085 -0.00085 3.06323 D55 3.01350 -0.00001 0.00000 0.00174 0.00174 3.01524 D56 -0.09569 0.00000 0.00000 0.00074 0.00074 -0.09495 D57 -1.79614 -0.00005 0.00000 -0.00328 -0.00327 -1.79942 D58 0.10445 0.00001 0.00000 0.00400 0.00399 0.10845 D59 2.78557 -0.00002 0.00000 -0.00653 -0.00653 2.77904 D60 1.36411 -0.00004 0.00000 -0.00494 -0.00493 1.35918 D61 -3.01847 0.00001 0.00000 0.00234 0.00233 -3.01614 D62 -0.33736 -0.00002 0.00000 -0.00819 -0.00819 -0.34555 D63 0.00180 0.00000 0.00000 -0.00189 -0.00189 -0.00009 D64 -3.10706 0.00000 0.00000 -0.00094 -0.00094 -3.10800 D65 3.10874 -0.00001 0.00000 -0.00083 -0.00083 3.10791 D66 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D67 0.11007 0.00001 0.00000 -0.00031 -0.00031 0.10977 D68 -3.01634 0.00000 0.00000 0.00123 0.00123 -3.01510 D69 -3.06213 0.00001 0.00000 -0.00120 -0.00120 -3.06332 D70 0.09465 0.00000 0.00000 0.00034 0.00034 0.09499 D71 1.80207 -0.00004 0.00000 -0.00288 -0.00289 1.79919 D72 -0.11245 0.00000 0.00000 0.00442 0.00442 -0.10803 D73 -2.77259 -0.00001 0.00000 -0.00692 -0.00692 -2.77951 D74 -1.35508 -0.00003 0.00000 -0.00448 -0.00448 -1.35956 D75 3.01359 0.00001 0.00000 0.00282 0.00282 3.01641 D76 0.35345 0.00000 0.00000 -0.00851 -0.00852 0.34493 D77 -0.00255 -0.00001 0.00000 0.00259 0.00259 0.00003 D78 -1.88029 -0.00002 0.00000 -0.00176 -0.00176 -1.88205 D79 1.75171 0.00001 0.00000 0.00974 0.00973 1.76144 D80 1.88363 0.00001 0.00000 -0.00185 -0.00185 1.88178 D81 0.00589 0.00000 0.00000 -0.00620 -0.00620 -0.00031 D82 -2.64529 0.00003 0.00000 0.00530 0.00529 -2.64000 D83 -1.77125 0.00002 0.00000 0.01049 0.01050 -1.76075 D84 2.63420 0.00001 0.00000 0.00615 0.00616 2.64035 D85 -0.01698 0.00003 0.00000 0.01764 0.01764 0.00066 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.019958 0.001800 NO RMS Displacement 0.004882 0.001200 NO Predicted change in Energy=-7.130678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149457 0.001055 1.389311 2 6 0 -1.546831 -1.154504 0.503969 3 6 0 -2.614745 -0.698921 -0.289163 4 6 0 -2.614581 0.700245 -0.289581 5 6 0 -1.546785 1.156097 0.503376 6 1 0 -1.814107 0.001294 2.269034 7 1 0 -0.122556 0.001112 1.753637 8 1 0 -1.364569 -2.194034 0.753909 9 1 0 -3.248119 -1.328279 -0.905449 10 1 0 -3.247801 1.329350 -0.906286 11 1 0 -1.363859 2.195746 0.752261 12 6 0 1.192981 -1.460288 -0.254060 13 6 0 2.192037 -0.672331 0.522945 14 6 0 2.192461 0.671554 0.522134 15 6 0 1.193978 1.459281 -0.255913 16 6 0 0.104528 0.705217 -0.920471 17 6 0 0.103840 -0.706231 -0.919478 18 1 0 2.933930 -1.256358 1.061911 19 1 0 2.934739 1.255736 1.060402 20 1 0 -0.362476 1.248315 -1.733896 21 1 0 -0.363188 -1.249950 -1.732504 22 8 0 1.302063 2.679338 -0.342487 23 8 0 1.300073 -2.680512 -0.339150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508991 0.000000 3 C 2.335446 1.406077 0.000000 4 C 2.335409 2.282522 1.399167 0.000000 5 C 1.508931 2.310601 2.282488 1.405977 0.000000 6 H 1.102575 2.126678 2.770504 2.770524 2.126636 7 H 1.089614 2.219387 3.297587 3.297532 2.219363 8 H 2.295306 1.084580 2.210498 3.320882 3.364424 9 H 3.381928 2.216086 1.084925 2.212594 3.324372 10 H 3.381890 3.324402 2.212575 1.084926 2.215992 11 H 2.295315 3.364417 3.320900 2.210490 1.084562 12 C 3.212975 2.859141 3.883258 4.377979 3.863354 13 C 3.517047 3.769879 4.874974 5.064360 4.162009 14 C 3.517098 4.161385 5.064152 4.875178 3.770556 15 C 3.213233 3.862813 4.377820 3.883606 2.860109 16 C 2.720922 2.866109 3.124836 2.791344 2.226538 17 C 2.720573 2.225279 2.790709 3.124862 2.866591 18 H 4.285128 4.516514 5.737937 6.036622 5.119444 19 H 4.285214 5.118920 6.036454 5.738117 4.517108 20 H 3.453899 3.490598 3.309335 2.731007 2.533076 21 H 3.453833 2.532179 2.730636 3.309692 3.491293 22 O 4.022720 4.850880 5.172704 4.388589 3.339414 23 O 4.022260 3.338325 4.388052 5.172668 4.851188 6 7 8 9 10 6 H 0.000000 7 H 1.768326 0.000000 8 H 2.705024 2.713064 0.000000 9 H 3.728471 4.313602 2.655328 0.000000 10 H 3.728521 4.313532 4.326321 2.657630 0.000000 11 H 2.705355 2.712933 4.389781 4.326337 2.655308 12 C 4.188652 2.810191 2.845250 4.490557 5.284698 13 C 4.421740 2.706560 3.875354 5.662673 5.970030 14 C 4.421933 2.706547 4.573595 5.969693 5.662997 15 C 4.189231 2.810304 4.573031 5.284374 4.491021 16 C 3.788088 2.774560 3.656153 3.921170 3.409964 17 C 3.787575 2.774371 2.677687 3.409218 3.921386 18 H 5.057933 3.376659 4.410350 6.487943 6.983802 19 H 5.058256 3.376642 5.520770 6.983512 6.488227 20 H 4.436862 3.711598 4.363844 3.956273 3.002766 21 H 4.436562 3.711635 2.841884 3.002163 3.956819 22 O 4.868520 3.687299 5.662400 6.089506 4.779289 23 O 4.867527 3.687104 2.920917 4.778628 6.089647 11 12 13 14 15 11 H 0.000000 12 C 4.573478 0.000000 13 C 4.574149 1.490880 0.000000 14 C 3.876020 2.479150 1.343885 0.000000 15 C 2.846282 2.919570 2.479216 1.490919 0.000000 16 C 2.678781 2.513612 2.887694 2.538052 1.482279 17 C 3.656546 1.482435 2.538168 2.887711 2.513596 18 H 5.521222 2.191864 1.087188 2.134942 3.484076 19 H 4.410954 3.484009 2.134926 1.087188 2.191886 20 H 2.842774 3.456284 3.912512 3.456881 2.156731 21 H 4.364427 2.156781 3.456858 3.912405 3.456157 22 O 2.922238 4.142007 3.574173 2.360419 1.227891 23 O 5.662650 1.227866 2.360423 3.574144 4.141989 16 17 18 19 20 16 C 0.000000 17 C 1.411449 0.000000 18 H 3.972799 3.498278 0.000000 19 H 3.498146 3.972812 2.512094 0.000000 20 H 1.083840 2.168174 4.995620 4.322012 0.000000 21 H 2.168141 1.083861 4.322011 4.995509 2.498266 22 O 2.380191 3.637408 4.486093 2.580770 2.598949 23 O 3.637365 2.380239 2.580828 4.486081 4.488326 21 22 23 21 H 0.000000 22 O 4.488264 0.000000 23 O 2.598919 5.359852 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154314 0.000096 1.383887 2 6 0 1.547160 1.155252 0.496002 3 6 0 2.611444 0.699515 -0.301905 4 6 0 2.611688 -0.699652 -0.301506 5 6 0 1.547786 -1.155349 0.496757 6 1 0 1.823116 0.000565 2.260457 7 1 0 0.129147 -0.000045 1.753064 8 1 0 1.365777 2.194876 0.746194 9 1 0 3.241714 1.328695 -0.921546 10 1 0 3.242169 -1.328934 -0.920831 11 1 0 1.366343 -2.194905 0.747111 12 6 0 -1.196295 1.459800 -0.249242 13 6 0 -2.191435 0.672008 0.532937 14 6 0 -2.191471 -0.671877 0.532913 15 6 0 -1.196447 -1.459770 -0.249387 16 6 0 -0.110373 -0.705779 -0.919529 17 6 0 -0.110092 0.705669 -0.919363 18 1 0 -2.930943 1.256135 1.075065 19 1 0 -2.931025 -1.255959 1.075025 20 1 0 0.352940 -1.249218 -1.734835 21 1 0 0.352928 1.249048 -1.734905 22 8 0 -1.304584 -2.679909 -0.334737 23 8 0 -1.304145 2.679942 -0.334536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239564 0.8868502 0.5915496 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5118332619 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000469 0.000001 0.000082 Ang= 0.05 deg. 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) = -575.526534868 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000017441 -0.000004788 0.000023492 2 6 -0.000002855 0.000007896 -0.000049287 3 6 0.000028800 -0.000037222 0.000037467 4 6 0.000001016 0.000034252 0.000002714 5 6 0.000038212 -0.000005087 -0.000051039 6 1 -0.000000983 -0.000002516 -0.000004290 7 1 0.000001367 0.000003123 -0.000002737 8 1 -0.000009974 0.000003312 0.000009637 9 1 0.000002540 0.000000652 -0.000002181 10 1 0.000001770 0.000000248 -0.000002456 11 1 -0.000013055 0.000003090 0.000016385 12 6 -0.000001083 0.000007480 -0.000023369 13 6 -0.000000686 -0.000000005 0.000001927 14 6 0.000000195 0.000002159 -0.000000738 15 6 0.000021311 0.000003684 -0.000004096 16 6 -0.000049007 -0.000053644 0.000027025 17 6 -0.000015561 0.000037267 0.000023398 18 1 -0.000000972 0.000000300 0.000001941 19 1 -0.000000852 0.000000121 0.000001652 20 1 0.000005646 0.000002064 -0.000007687 21 1 0.000013773 0.000003613 0.000000011 22 8 -0.000003037 -0.000006231 0.000000712 23 8 0.000000876 0.000000234 0.000001516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053644 RMS 0.000018110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039994 RMS 0.000006655 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 --- -0.02608 0.00311 0.00416 0.00489 0.00841 Eigenvalues --- 0.01268 0.01287 0.01441 0.01687 0.01862 Eigenvalues --- 0.02023 0.02162 0.02457 0.02848 0.02923 Eigenvalues --- 0.03075 0.03476 0.03659 0.03716 0.03987 Eigenvalues --- 0.04251 0.04700 0.05053 0.05142 0.05307 Eigenvalues --- 0.06605 0.07292 0.07444 0.08431 0.09434 Eigenvalues --- 0.10216 0.10466 0.10914 0.11895 0.14353 Eigenvalues --- 0.15548 0.15872 0.17920 0.20554 0.21504 Eigenvalues --- 0.22751 0.24731 0.25137 0.28295 0.29037 Eigenvalues --- 0.29326 0.30208 0.31418 0.32879 0.34979 Eigenvalues --- 0.35700 0.36067 0.36157 0.36217 0.36243 Eigenvalues --- 0.36473 0.36495 0.36782 0.36853 0.45302 Eigenvalues --- 0.55487 0.81443 0.81541 Eigenvectors required to have negative eigenvalues: R13 R7 D10 D1 D84 1 -0.58031 -0.57553 0.14219 -0.14206 -0.14136 D82 R23 D76 D62 D13 1 0.13937 0.12105 0.11304 -0.11110 0.10096 RFO step: Lambda0=1.604170200D-08 Lambda=-7.15715602D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024267 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85158 0.00000 0.00000 -0.00005 -0.00005 2.85153 R2 2.85147 0.00000 0.00000 0.00007 0.00007 2.85153 R3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08355 R4 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R5 2.65710 -0.00004 0.00000 -0.00028 -0.00028 2.65682 R6 2.04956 0.00000 0.00000 -0.00001 -0.00001 2.04955 R7 4.20517 -0.00001 0.00000 0.00171 0.00171 4.20688 R8 2.64404 0.00002 0.00000 0.00015 0.00015 2.64419 R9 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R10 2.65691 -0.00001 0.00000 -0.00008 -0.00008 2.65683 R11 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R12 2.04953 0.00000 0.00000 0.00002 0.00002 2.04955 R13 4.20755 -0.00002 0.00000 -0.00062 -0.00062 4.20692 R14 2.81736 0.00000 0.00000 0.00003 0.00003 2.81739 R15 2.80140 -0.00001 0.00000 -0.00014 -0.00014 2.80125 R16 2.32033 0.00000 0.00000 0.00002 0.00002 2.32035 R17 2.53957 -0.00001 0.00000 0.00000 0.00000 2.53957 R18 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R19 2.81743 -0.00001 0.00000 -0.00004 -0.00004 2.81739 R20 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R21 2.80110 0.00001 0.00000 0.00015 0.00015 2.80125 R22 2.32038 -0.00001 0.00000 -0.00003 -0.00003 2.32035 R23 2.66725 -0.00004 0.00000 -0.00027 -0.00027 2.66698 R24 2.04816 0.00000 0.00000 0.00002 0.00002 2.04818 R25 2.04820 -0.00001 0.00000 -0.00002 -0.00002 2.04818 A1 1.74403 0.00000 0.00000 0.00004 0.00004 1.74407 A2 1.88551 0.00000 0.00000 -0.00003 -0.00003 1.88548 A3 2.03130 0.00000 0.00000 0.00002 0.00002 2.03131 A4 1.88553 0.00000 0.00000 -0.00004 -0.00004 1.88549 A5 2.03134 0.00000 0.00000 -0.00003 -0.00003 2.03131 A6 1.87689 0.00000 0.00000 0.00003 0.00003 1.87693 A7 1.85754 0.00000 0.00000 0.00007 0.00007 1.85761 A8 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A9 1.59650 0.00000 0.00000 -0.00031 -0.00031 1.59619 A10 2.17508 0.00000 0.00000 0.00010 0.00010 2.17518 A11 1.70852 0.00000 0.00000 -0.00028 -0.00028 1.70824 A12 1.78834 0.00001 0.00000 0.00016 0.00016 1.78850 A13 1.90085 0.00001 0.00000 0.00004 0.00004 1.90089 A14 2.18445 0.00000 0.00000 0.00002 0.00002 2.18446 A15 2.18951 0.00000 0.00000 -0.00006 -0.00006 2.18946 A16 1.90090 -0.00001 0.00000 -0.00002 -0.00002 1.90088 A17 2.18948 0.00000 0.00000 -0.00002 -0.00002 2.18946 A18 2.18444 0.00000 0.00000 0.00002 0.00002 2.18446 A19 1.85765 0.00000 0.00000 -0.00003 -0.00003 1.85761 A20 2.15871 0.00000 0.00000 -0.00013 -0.00013 2.15858 A21 1.59596 0.00000 0.00000 0.00022 0.00022 1.59618 A22 2.17525 0.00000 0.00000 -0.00007 -0.00007 2.17518 A23 1.70817 0.00000 0.00000 0.00007 0.00007 1.70824 A24 1.78828 0.00001 0.00000 0.00021 0.00021 1.78849 A25 2.04590 0.00001 0.00000 -0.00001 -0.00001 2.04589 A26 2.09775 0.00000 0.00000 -0.00004 -0.00004 2.09771 A27 2.13941 0.00000 0.00000 0.00005 0.00005 2.13946 A28 2.12753 0.00000 0.00000 -0.00002 -0.00002 2.12751 A29 2.01721 0.00000 0.00000 0.00001 0.00001 2.01722 A30 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A31 2.12757 -0.00001 0.00000 -0.00006 -0.00006 2.12751 A32 2.13797 0.00000 0.00000 0.00003 0.00003 2.13800 A33 2.01719 0.00000 0.00000 0.00003 0.00003 2.01722 A34 2.04588 0.00000 0.00000 0.00001 0.00001 2.04589 A35 2.09766 0.00000 0.00000 0.00005 0.00005 2.09771 A36 2.13952 0.00000 0.00000 -0.00006 -0.00006 2.13946 A37 1.72681 0.00000 0.00000 0.00007 0.00007 1.72688 A38 1.77388 0.00001 0.00000 0.00030 0.00030 1.77418 A39 1.62974 0.00000 0.00000 0.00005 0.00005 1.62979 A40 2.10454 0.00000 0.00000 -0.00007 -0.00007 2.10448 A41 1.98041 0.00000 0.00000 -0.00014 -0.00014 1.98027 A42 2.09602 0.00000 0.00000 -0.00001 -0.00001 2.09601 A43 1.72682 0.00000 0.00000 0.00004 0.00004 1.72686 A44 1.77446 0.00000 0.00000 -0.00026 -0.00026 1.77419 A45 1.62998 0.00000 0.00000 -0.00017 -0.00017 1.62981 A46 2.10438 0.00000 0.00000 0.00010 0.00010 2.10447 A47 1.98025 0.00000 0.00000 0.00002 0.00002 1.98027 A48 2.09593 0.00000 0.00000 0.00008 0.00008 2.09601 D1 -0.50266 -0.00001 0.00000 0.00018 0.00018 -0.50248 D2 3.07050 0.00000 0.00000 -0.00022 -0.00022 3.07028 D3 1.21948 -0.00001 0.00000 -0.00020 -0.00020 1.21928 D4 1.46601 0.00000 0.00000 0.00014 0.00014 1.46616 D5 -1.24401 0.00000 0.00000 -0.00026 -0.00026 -1.24427 D6 -3.09504 -0.00001 0.00000 -0.00023 -0.00023 -3.09527 D7 -2.70508 0.00000 0.00000 0.00018 0.00018 -2.70491 D8 0.86808 0.00001 0.00000 -0.00022 -0.00022 0.86785 D9 -0.98295 0.00000 0.00000 -0.00020 -0.00020 -0.98315 D10 0.50259 0.00000 0.00000 -0.00011 -0.00011 0.50248 D11 -3.06963 0.00000 0.00000 -0.00063 -0.00063 -3.07026 D12 -1.21902 0.00001 0.00000 -0.00025 -0.00025 -1.21927 D13 -1.46607 0.00000 0.00000 -0.00008 -0.00008 -1.46615 D14 1.24490 0.00000 0.00000 -0.00060 -0.00060 1.24429 D15 3.09550 0.00001 0.00000 -0.00022 -0.00022 3.09528 D16 2.70498 0.00000 0.00000 -0.00007 -0.00007 2.70491 D17 -0.86723 -0.00001 0.00000 -0.00060 -0.00060 -0.86783 D18 0.98337 0.00001 0.00000 -0.00021 -0.00021 0.98316 D19 0.33385 0.00000 0.00000 -0.00021 -0.00021 0.33363 D20 -2.94050 0.00000 0.00000 -0.00021 -0.00021 -2.94071 D21 3.03868 0.00000 0.00000 0.00016 0.00016 3.03884 D22 -0.23567 0.00000 0.00000 0.00016 0.00016 -0.23551 D23 -1.30492 0.00001 0.00000 0.00019 0.00019 -1.30473 D24 1.70392 0.00000 0.00000 0.00019 0.00019 1.70411 D25 1.49853 0.00000 0.00000 0.00006 0.00006 1.49860 D26 -0.66451 0.00000 0.00000 0.00003 0.00003 -0.66448 D27 -2.78807 0.00000 0.00000 0.00005 0.00005 -2.78802 D28 -2.92047 0.00000 0.00000 0.00007 0.00007 -2.92040 D29 1.19967 0.00000 0.00000 0.00004 0.00004 1.19971 D30 -0.92389 0.00000 0.00000 0.00006 0.00006 -0.92383 D31 -0.68336 0.00000 0.00000 0.00012 0.00012 -0.68324 D32 -2.84641 0.00000 0.00000 0.00009 0.00009 -2.84632 D33 1.31321 0.00000 0.00000 0.00011 0.00011 1.31333 D34 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D35 3.00832 0.00000 0.00000 0.00005 0.00005 3.00837 D36 -3.00852 0.00000 0.00000 0.00015 0.00015 -3.00836 D37 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D38 -0.33362 0.00000 0.00000 -0.00002 -0.00002 -0.33363 D39 -3.03939 0.00001 0.00000 0.00053 0.00053 -3.03886 D40 1.30449 0.00000 0.00000 0.00023 0.00023 1.30472 D41 2.94061 0.00000 0.00000 0.00010 0.00010 2.94071 D42 0.23484 0.00001 0.00000 0.00065 0.00065 0.23548 D43 -1.70446 0.00000 0.00000 0.00035 0.00035 -1.70412 D44 -1.49857 0.00000 0.00000 -0.00004 -0.00004 -1.49861 D45 0.66446 0.00000 0.00000 0.00001 0.00001 0.66447 D46 2.78793 0.00000 0.00000 0.00008 0.00008 2.78801 D47 2.92043 0.00000 0.00000 -0.00004 -0.00004 2.92039 D48 -1.19972 0.00000 0.00000 0.00001 0.00001 -1.19971 D49 0.92375 0.00000 0.00000 0.00008 0.00008 0.92382 D50 0.68330 0.00000 0.00000 -0.00007 -0.00007 0.68323 D51 2.84633 0.00000 0.00000 -0.00002 -0.00002 2.84631 D52 -1.31339 0.00000 0.00000 0.00005 0.00005 -1.31334 D53 -0.10978 0.00000 0.00000 -0.00024 -0.00024 -0.11002 D54 3.06323 0.00000 0.00000 -0.00017 -0.00017 3.06305 D55 3.01524 0.00000 0.00000 -0.00031 -0.00031 3.01493 D56 -0.09495 0.00000 0.00000 -0.00024 -0.00024 -0.09519 D57 -1.79942 0.00000 0.00000 0.00028 0.00028 -1.79913 D58 0.10845 0.00000 0.00000 0.00003 0.00003 0.10848 D59 2.77904 0.00000 0.00000 0.00045 0.00045 2.77949 D60 1.35918 0.00000 0.00000 0.00035 0.00035 1.35954 D61 -3.01614 0.00000 0.00000 0.00010 0.00010 -3.01604 D62 -0.34555 0.00000 0.00000 0.00052 0.00052 -0.34503 D63 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D64 -3.10800 0.00000 0.00000 0.00007 0.00007 -3.10793 D65 3.10791 0.00000 0.00000 0.00002 0.00002 3.10793 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.10977 0.00000 0.00000 0.00026 0.00026 0.11002 D68 -3.01510 0.00000 0.00000 0.00018 0.00018 -3.01493 D69 -3.06332 0.00000 0.00000 0.00028 0.00028 -3.06304 D70 0.09499 0.00000 0.00000 0.00020 0.00020 0.09519 D71 1.79919 0.00001 0.00000 -0.00008 -0.00008 1.79910 D72 -0.10803 0.00000 0.00000 -0.00047 -0.00047 -0.10850 D73 -2.77951 0.00000 0.00000 -0.00002 -0.00002 -2.77953 D74 -1.35956 0.00001 0.00000 0.00000 0.00000 -1.35956 D75 3.01641 0.00000 0.00000 -0.00039 -0.00039 3.01602 D76 0.34493 0.00000 0.00000 0.00006 0.00006 0.34499 D77 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D78 -1.88205 0.00000 0.00000 0.00006 0.00006 -1.88200 D79 1.76144 0.00000 0.00000 -0.00038 -0.00038 1.76107 D80 1.88178 0.00001 0.00000 0.00024 0.00024 1.88202 D81 -0.00031 0.00000 0.00000 0.00032 0.00032 0.00002 D82 -2.64000 0.00001 0.00000 -0.00011 -0.00011 -2.64011 D83 -1.76075 0.00000 0.00000 -0.00028 -0.00028 -1.76103 D84 2.64035 -0.00001 0.00000 -0.00019 -0.00019 2.64016 D85 0.00066 0.00000 0.00000 -0.00063 -0.00063 0.00004 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-2.776483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1026 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4061 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,17) 2.2253 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0849 -DE/DX = 0.0 ! ! R10 R(4,5) 1.406 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0849 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0846 -DE/DX = 0.0 ! ! R13 R(5,16) 2.2265 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4909 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4824 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2279 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3439 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0872 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4909 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0872 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4823 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2279 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4114 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0838 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,5) 99.9255 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.0319 -DE/DX = 0.0 ! ! A3 A(2,1,7) 116.3847 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.0327 -DE/DX = 0.0 ! ! A5 A(5,1,7) 116.3873 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.5381 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.4293 -DE/DX = 0.0 ! ! A8 A(1,2,8) 123.6773 -DE/DX = 0.0 ! ! A9 A(1,2,17) 91.4726 -DE/DX = 0.0 ! ! A10 A(3,2,8) 124.6231 -DE/DX = 0.0 ! ! A11 A(3,2,17) 97.891 -DE/DX = 0.0 ! ! A12 A(8,2,17) 102.4644 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9104 -DE/DX = 0.0 ! ! A14 A(2,3,9) 125.1596 -DE/DX = 0.0 ! ! A15 A(4,3,9) 125.4499 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9137 -DE/DX = 0.0 ! ! A17 A(3,4,10) 125.4479 -DE/DX = 0.0 ! ! A18 A(5,4,10) 125.1592 -DE/DX = 0.0 ! ! A19 A(1,5,4) 106.4353 -DE/DX = 0.0 ! ! A20 A(1,5,11) 123.6849 -DE/DX = 0.0 ! ! A21 A(1,5,16) 91.4418 -DE/DX = 0.0 ! ! A22 A(4,5,11) 124.6329 -DE/DX = 0.0 ! ! A23 A(4,5,16) 97.8707 -DE/DX = 0.0 ! ! A24 A(11,5,16) 102.4611 -DE/DX = 0.0 ! ! A25 A(13,12,17) 117.2214 -DE/DX = 0.0 ! ! A26 A(13,12,23) 120.192 -DE/DX = 0.0 ! ! A27 A(17,12,23) 122.5794 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.8984 -DE/DX = 0.0 ! ! A29 A(12,13,18) 115.5776 -DE/DX = 0.0 ! ! A30 A(14,13,18) 122.4983 -DE/DX = 0.0 ! ! A31 A(13,14,15) 121.901 -DE/DX = 0.0 ! ! A32 A(13,14,19) 122.4966 -DE/DX = 0.0 ! ! A33 A(15,14,19) 115.5765 -DE/DX = 0.0 ! ! A34 A(14,15,16) 117.2201 -DE/DX = 0.0 ! ! A35 A(14,15,22) 120.1869 -DE/DX = 0.0 ! ! A36 A(16,15,22) 122.5857 -DE/DX = 0.0 ! ! A37 A(5,16,15) 98.9387 -DE/DX = 0.0 ! ! A38 A(5,16,17) 101.6359 -DE/DX = 0.0 ! ! A39 A(5,16,20) 93.3769 -DE/DX = 0.0 ! ! A40 A(15,16,17) 120.5814 -DE/DX = 0.0 ! ! A41 A(15,16,20) 113.469 -DE/DX = 0.0 ! ! A42 A(17,16,20) 120.093 -DE/DX = 0.0 ! ! A43 A(2,17,12) 98.9394 -DE/DX = 0.0 ! ! A44 A(2,17,16) 101.669 -DE/DX = 0.0 ! ! A45 A(2,17,21) 93.3908 -DE/DX = 0.0 ! ! A46 A(12,17,16) 120.5718 -DE/DX = 0.0 ! ! A47 A(12,17,21) 113.4602 -DE/DX = 0.0 ! ! A48 A(16,17,21) 120.0882 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -28.8002 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 175.9269 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) 69.8708 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 83.9963 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) -71.2766 -DE/DX = 0.0 ! ! D6 D(6,1,2,17) -177.3326 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) -154.9899 -DE/DX = 0.0 ! ! D8 D(7,1,2,8) 49.7372 -DE/DX = 0.0 ! ! D9 D(7,1,2,17) -56.3188 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 28.7963 -DE/DX = 0.0 ! ! D11 D(2,1,5,11) -175.8768 -DE/DX = 0.0 ! ! D12 D(2,1,5,16) -69.8447 -DE/DX = 0.0 ! ! D13 D(6,1,5,4) -83.9997 -DE/DX = 0.0 ! ! D14 D(6,1,5,11) 71.3273 -DE/DX = 0.0 ! ! D15 D(6,1,5,16) 177.3594 -DE/DX = 0.0 ! ! D16 D(7,1,5,4) 154.9842 -DE/DX = 0.0 ! ! D17 D(7,1,5,11) -49.6888 -DE/DX = 0.0 ! ! D18 D(7,1,5,16) 56.3432 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 19.128 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -168.4782 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 174.1034 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -13.5028 -DE/DX = 0.0 ! ! D23 D(17,2,3,4) -74.7665 -DE/DX = 0.0 ! ! D24 D(17,2,3,9) 97.6273 -DE/DX = 0.0 ! ! D25 D(1,2,17,12) 85.8596 -DE/DX = 0.0 ! ! D26 D(1,2,17,16) -38.0735 -DE/DX = 0.0 ! ! D27 D(1,2,17,21) -159.7449 -DE/DX = 0.0 ! ! D28 D(3,2,17,12) -167.3307 -DE/DX = 0.0 ! ! D29 D(3,2,17,16) 68.7362 -DE/DX = 0.0 ! ! D30 D(3,2,17,21) -52.9352 -DE/DX = 0.0 ! ! D31 D(8,2,17,12) -39.1539 -DE/DX = 0.0 ! ! D32 D(8,2,17,16) -163.087 -DE/DX = 0.0 ! ! D33 D(8,2,17,21) 75.2416 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -0.0092 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 172.364 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -172.3754 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -0.0022 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -19.1148 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -174.1443 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) 74.7419 -DE/DX = 0.0 ! ! D41 D(10,4,5,1) 168.4847 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 13.4552 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) -97.6586 -DE/DX = 0.0 ! ! D44 D(1,5,16,15) -85.8618 -DE/DX = 0.0 ! ! D45 D(1,5,16,17) 38.0705 -DE/DX = 0.0 ! ! D46 D(1,5,16,20) 159.7365 -DE/DX = 0.0 ! ! D47 D(4,5,16,15) 167.3286 -DE/DX = 0.0 ! ! D48 D(4,5,16,17) -68.7391 -DE/DX = 0.0 ! ! D49 D(4,5,16,20) 52.9269 -DE/DX = 0.0 ! ! D50 D(11,5,16,15) 39.1502 -DE/DX = 0.0 ! ! D51 D(11,5,16,17) 163.0825 -DE/DX = 0.0 ! ! D52 D(11,5,16,20) -75.2515 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) -6.2897 -DE/DX = 0.0 ! ! D54 D(17,12,13,18) 175.5099 -DE/DX = 0.0 ! ! D55 D(23,12,13,14) 172.7604 -DE/DX = 0.0 ! ! D56 D(23,12,13,18) -5.44 -DE/DX = 0.0 ! ! D57 D(13,12,17,2) -103.099 -DE/DX = 0.0 ! ! D58 D(13,12,17,16) 6.2136 -DE/DX = 0.0 ! ! D59 D(13,12,17,21) 159.2271 -DE/DX = 0.0 ! ! D60 D(23,12,17,2) 77.8754 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) -172.812 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -19.7985 -DE/DX = 0.0 ! ! D63 D(12,13,14,15) -0.0053 -DE/DX = 0.0 ! ! D64 D(12,13,14,19) -178.0751 -DE/DX = 0.0 ! ! D65 D(18,13,14,15) 178.07 -DE/DX = 0.0 ! ! D66 D(18,13,14,19) 0.0002 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 6.2893 -DE/DX = 0.0 ! ! D68 D(13,14,15,22) -172.7528 -DE/DX = 0.0 ! ! D69 D(19,14,15,16) -175.5156 -DE/DX = 0.0 ! ! D70 D(19,14,15,22) 5.4424 -DE/DX = 0.0 ! ! D71 D(14,15,16,5) 103.0857 -DE/DX = 0.0 ! ! D72 D(14,15,16,17) -6.1897 -DE/DX = 0.0 ! ! D73 D(14,15,16,20) -159.2542 -DE/DX = 0.0 ! ! D74 D(22,15,16,5) -77.897 -DE/DX = 0.0 ! ! D75 D(22,15,16,17) 172.8276 -DE/DX = 0.0 ! ! D76 D(22,15,16,20) 19.763 -DE/DX = 0.0 ! ! D77 D(5,16,17,2) 0.002 -DE/DX = 0.0 ! ! D78 D(5,16,17,12) -107.8336 -DE/DX = 0.0 ! ! D79 D(5,16,17,21) 100.9233 -DE/DX = 0.0 ! ! D80 D(15,16,17,2) 107.818 -DE/DX = 0.0 ! ! D81 D(15,16,17,12) -0.0177 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) -151.2607 -DE/DX = 0.0 ! ! D83 D(20,16,17,2) -100.8834 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 151.281 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149457 0.001055 1.389311 2 6 0 -1.546831 -1.154504 0.503969 3 6 0 -2.614745 -0.698921 -0.289163 4 6 0 -2.614581 0.700245 -0.289581 5 6 0 -1.546785 1.156097 0.503376 6 1 0 -1.814107 0.001294 2.269034 7 1 0 -0.122556 0.001112 1.753637 8 1 0 -1.364569 -2.194034 0.753909 9 1 0 -3.248119 -1.328279 -0.905449 10 1 0 -3.247801 1.329350 -0.906286 11 1 0 -1.363859 2.195746 0.752261 12 6 0 1.192981 -1.460288 -0.254060 13 6 0 2.192037 -0.672331 0.522945 14 6 0 2.192461 0.671554 0.522134 15 6 0 1.193978 1.459281 -0.255913 16 6 0 0.104528 0.705217 -0.920471 17 6 0 0.103840 -0.706231 -0.919478 18 1 0 2.933930 -1.256358 1.061911 19 1 0 2.934739 1.255736 1.060402 20 1 0 -0.362476 1.248315 -1.733896 21 1 0 -0.363188 -1.249950 -1.732504 22 8 0 1.302063 2.679338 -0.342487 23 8 0 1.300073 -2.680512 -0.339150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508991 0.000000 3 C 2.335446 1.406077 0.000000 4 C 2.335409 2.282522 1.399167 0.000000 5 C 1.508931 2.310601 2.282488 1.405977 0.000000 6 H 1.102575 2.126678 2.770504 2.770524 2.126636 7 H 1.089614 2.219387 3.297587 3.297532 2.219363 8 H 2.295306 1.084580 2.210498 3.320882 3.364424 9 H 3.381928 2.216086 1.084925 2.212594 3.324372 10 H 3.381890 3.324402 2.212575 1.084926 2.215992 11 H 2.295315 3.364417 3.320900 2.210490 1.084562 12 C 3.212975 2.859141 3.883258 4.377979 3.863354 13 C 3.517047 3.769879 4.874974 5.064360 4.162009 14 C 3.517098 4.161385 5.064152 4.875178 3.770556 15 C 3.213233 3.862813 4.377820 3.883606 2.860109 16 C 2.720922 2.866109 3.124836 2.791344 2.226538 17 C 2.720573 2.225279 2.790709 3.124862 2.866591 18 H 4.285128 4.516514 5.737937 6.036622 5.119444 19 H 4.285214 5.118920 6.036454 5.738117 4.517108 20 H 3.453899 3.490598 3.309335 2.731007 2.533076 21 H 3.453833 2.532179 2.730636 3.309692 3.491293 22 O 4.022720 4.850880 5.172704 4.388589 3.339414 23 O 4.022260 3.338325 4.388052 5.172668 4.851188 6 7 8 9 10 6 H 0.000000 7 H 1.768326 0.000000 8 H 2.705024 2.713064 0.000000 9 H 3.728471 4.313602 2.655328 0.000000 10 H 3.728521 4.313532 4.326321 2.657630 0.000000 11 H 2.705355 2.712933 4.389781 4.326337 2.655308 12 C 4.188652 2.810191 2.845250 4.490557 5.284698 13 C 4.421740 2.706560 3.875354 5.662673 5.970030 14 C 4.421933 2.706547 4.573595 5.969693 5.662997 15 C 4.189231 2.810304 4.573031 5.284374 4.491021 16 C 3.788088 2.774560 3.656153 3.921170 3.409964 17 C 3.787575 2.774371 2.677687 3.409218 3.921386 18 H 5.057933 3.376659 4.410350 6.487943 6.983802 19 H 5.058256 3.376642 5.520770 6.983512 6.488227 20 H 4.436862 3.711598 4.363844 3.956273 3.002766 21 H 4.436562 3.711635 2.841884 3.002163 3.956819 22 O 4.868520 3.687299 5.662400 6.089506 4.779289 23 O 4.867527 3.687104 2.920917 4.778628 6.089647 11 12 13 14 15 11 H 0.000000 12 C 4.573478 0.000000 13 C 4.574149 1.490880 0.000000 14 C 3.876020 2.479150 1.343885 0.000000 15 C 2.846282 2.919570 2.479216 1.490919 0.000000 16 C 2.678781 2.513612 2.887694 2.538052 1.482279 17 C 3.656546 1.482435 2.538168 2.887711 2.513596 18 H 5.521222 2.191864 1.087188 2.134942 3.484076 19 H 4.410954 3.484009 2.134926 1.087188 2.191886 20 H 2.842774 3.456284 3.912512 3.456881 2.156731 21 H 4.364427 2.156781 3.456858 3.912405 3.456157 22 O 2.922238 4.142007 3.574173 2.360419 1.227891 23 O 5.662650 1.227866 2.360423 3.574144 4.141989 16 17 18 19 20 16 C 0.000000 17 C 1.411449 0.000000 18 H 3.972799 3.498278 0.000000 19 H 3.498146 3.972812 2.512094 0.000000 20 H 1.083840 2.168174 4.995620 4.322012 0.000000 21 H 2.168141 1.083861 4.322011 4.995509 2.498266 22 O 2.380191 3.637408 4.486093 2.580770 2.598949 23 O 3.637365 2.380239 2.580828 4.486081 4.488326 21 22 23 21 H 0.000000 22 O 4.488264 0.000000 23 O 2.598919 5.359852 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154314 0.000096 1.383887 2 6 0 1.547160 1.155252 0.496002 3 6 0 2.611444 0.699515 -0.301905 4 6 0 2.611688 -0.699652 -0.301506 5 6 0 1.547786 -1.155349 0.496757 6 1 0 1.823116 0.000565 2.260457 7 1 0 0.129147 -0.000045 1.753064 8 1 0 1.365777 2.194876 0.746194 9 1 0 3.241714 1.328695 -0.921546 10 1 0 3.242169 -1.328934 -0.920831 11 1 0 1.366343 -2.194905 0.747111 12 6 0 -1.196295 1.459800 -0.249242 13 6 0 -2.191435 0.672008 0.532937 14 6 0 -2.191471 -0.671877 0.532913 15 6 0 -1.196447 -1.459770 -0.249387 16 6 0 -0.110373 -0.705779 -0.919529 17 6 0 -0.110092 0.705669 -0.919363 18 1 0 -2.930943 1.256135 1.075065 19 1 0 -2.931025 -1.255959 1.075025 20 1 0 0.352940 -1.249218 -1.734835 21 1 0 0.352928 1.249048 -1.734905 22 8 0 -1.304584 -2.679909 -0.334737 23 8 0 -1.304145 2.679942 -0.334536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239564 0.8868502 0.5915496 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13736 -19.13732 -10.27828 -10.27824 -10.22334 Alpha occ. eigenvalues -- -10.22333 -10.21701 -10.21619 -10.20898 -10.20799 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03314 Alpha occ. eigenvalues -- -0.88726 -0.83575 -0.76864 -0.72795 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40926 -0.40532 -0.39948 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38104 -0.37271 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25599 -0.25576 -0.25007 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01298 0.03532 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13237 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15963 0.17005 0.17080 Alpha virt. eigenvalues -- 0.18744 0.19216 0.21098 0.22011 0.25349 Alpha virt. eigenvalues -- 0.28247 0.29461 0.29982 0.32263 0.34272 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45832 0.46697 0.47956 Alpha virt. eigenvalues -- 0.49606 0.52002 0.52127 0.53034 0.53640 Alpha virt. eigenvalues -- 0.55465 0.57276 0.57830 0.58670 0.59288 Alpha virt. eigenvalues -- 0.61084 0.62469 0.63900 0.65216 0.65500 Alpha virt. eigenvalues -- 0.67640 0.67941 0.68511 0.72189 0.73960 Alpha virt. eigenvalues -- 0.73981 0.78865 0.79702 0.80345 0.81979 Alpha virt. eigenvalues -- 0.82480 0.82490 0.82715 0.83430 0.84800 Alpha virt. eigenvalues -- 0.86111 0.88188 0.88396 0.89341 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93185 0.94845 0.98575 1.01499 Alpha virt. eigenvalues -- 1.02557 1.03787 1.04649 1.05894 1.06138 Alpha virt. eigenvalues -- 1.09493 1.11593 1.14931 1.16932 1.20943 Alpha virt. eigenvalues -- 1.22200 1.22420 1.23079 1.27284 1.32120 Alpha virt. eigenvalues -- 1.32567 1.39186 1.40236 1.40935 1.43476 Alpha virt. eigenvalues -- 1.44658 1.46112 1.47062 1.51417 1.52261 Alpha virt. eigenvalues -- 1.58384 1.63785 1.64475 1.66258 1.70210 Alpha virt. eigenvalues -- 1.77006 1.77206 1.79800 1.82734 1.83855 Alpha virt. eigenvalues -- 1.84606 1.87613 1.89143 1.89568 1.89794 Alpha virt. eigenvalues -- 1.90943 1.93129 1.95697 1.98321 1.98963 Alpha virt. eigenvalues -- 2.03344 2.05075 2.06061 2.07007 2.07443 Alpha virt. eigenvalues -- 2.09049 2.11487 2.13016 2.17998 2.18847 Alpha virt. eigenvalues -- 2.22719 2.25613 2.25652 2.28323 2.30651 Alpha virt. eigenvalues -- 2.32431 2.37540 2.37587 2.40387 2.45155 Alpha virt. eigenvalues -- 2.45286 2.52414 2.57309 2.58323 2.59383 Alpha virt. eigenvalues -- 2.61408 2.62376 2.63839 2.66178 2.66453 Alpha virt. eigenvalues -- 2.69003 2.71286 2.76348 2.84390 2.92096 Alpha virt. eigenvalues -- 2.95087 2.96444 2.97527 3.02393 3.18322 Alpha virt. eigenvalues -- 3.25168 4.03098 4.03779 4.10314 4.16796 Alpha virt. eigenvalues -- 4.22069 4.31875 4.35932 4.36359 4.46116 Alpha virt. eigenvalues -- 4.52091 4.63751 4.64175 4.91000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114941 0.366906 -0.070148 -0.070138 0.366961 0.350665 2 C 0.366906 5.067344 0.519999 -0.050014 -0.073443 -0.029554 3 C -0.070148 0.519999 4.897329 0.533730 -0.050015 -0.001905 4 C -0.070138 -0.050014 0.533730 4.897097 0.520097 -0.001909 5 C 0.366961 -0.073443 -0.050015 0.520097 5.067032 -0.029565 6 H 0.350665 -0.029554 -0.001905 -0.001909 -0.029565 0.552836 7 H 0.361453 -0.033230 0.005172 0.005171 -0.033222 -0.029102 8 H -0.040155 0.363819 -0.038360 0.006747 0.005235 -0.000435 9 H 0.006411 -0.049460 0.369832 -0.047478 0.006184 -0.000173 10 H 0.006413 0.006183 -0.047488 0.369834 -0.049468 -0.000173 11 H -0.040169 0.005235 0.006748 -0.038368 0.363843 -0.000433 12 C -0.005200 -0.002326 0.000366 0.000427 0.000201 0.000065 13 C -0.003429 -0.000194 0.000026 -0.000022 -0.000596 -0.000002 14 C -0.003434 -0.000596 -0.000022 0.000027 -0.000192 -0.000002 15 C -0.005189 0.000199 0.000426 0.000362 -0.002296 0.000066 16 C -0.012463 -0.031527 -0.024413 -0.007237 0.100225 0.003331 17 C -0.012497 0.100339 -0.007320 -0.024387 -0.031473 0.003335 18 H 0.000007 -0.000003 0.000000 0.000001 0.000003 -0.000001 19 H 0.000007 0.000003 0.000001 0.000000 -0.000003 -0.000001 20 H 0.001299 0.000950 -0.000265 -0.003039 -0.010112 -0.000033 21 H 0.001306 -0.010160 -0.003062 -0.000267 0.000951 -0.000033 22 O -0.000166 0.000015 -0.000001 0.000081 -0.004468 -0.000012 23 O -0.000166 -0.004476 0.000081 -0.000001 0.000015 -0.000012 7 8 9 10 11 12 1 C 0.361453 -0.040155 0.006411 0.006413 -0.040169 -0.005200 2 C -0.033230 0.363819 -0.049460 0.006183 0.005235 -0.002326 3 C 0.005172 -0.038360 0.369832 -0.047488 0.006748 0.000366 4 C 0.005171 0.006747 -0.047478 0.369834 -0.038368 0.000427 5 C -0.033222 0.005235 0.006184 -0.049468 0.363843 0.000201 6 H -0.029102 -0.000435 -0.000173 -0.000173 -0.000433 0.000065 7 H 0.554275 -0.001115 -0.000116 -0.000116 -0.001117 -0.000043 8 H -0.001115 0.550615 -0.003470 -0.000106 -0.000127 0.000712 9 H -0.000116 -0.003470 0.576044 -0.003231 -0.000106 -0.000049 10 H -0.000116 -0.000106 -0.003231 0.576067 -0.003472 0.000006 11 H -0.001117 -0.000127 -0.000106 -0.003472 0.550602 0.000022 12 C -0.000043 0.000712 -0.000049 0.000006 0.000022 4.407575 13 C 0.008236 0.000271 0.000002 0.000000 -0.000072 0.372428 14 C 0.008233 -0.000072 0.000000 0.000002 0.000270 -0.015876 15 C -0.000040 0.000022 0.000006 -0.000049 0.000712 -0.018524 16 C -0.004809 0.001409 -0.000168 -0.000246 -0.018320 -0.006523 17 C -0.004804 -0.018365 -0.000249 -0.000167 0.001403 0.350822 18 H 0.000024 -0.000011 0.000000 0.000000 0.000001 -0.031642 19 H 0.000023 0.000001 0.000000 0.000000 -0.000011 0.003338 20 H 0.000173 -0.000059 -0.000030 0.001006 0.000400 0.002515 21 H 0.000173 0.000402 0.001008 -0.000030 -0.000059 -0.031533 22 O -0.000123 0.000000 0.000000 0.000001 0.005250 -0.000067 23 O -0.000123 0.005266 0.000001 0.000000 0.000000 0.509280 13 14 15 16 17 18 1 C -0.003429 -0.003434 -0.005189 -0.012463 -0.012497 0.000007 2 C -0.000194 -0.000596 0.000199 -0.031527 0.100339 -0.000003 3 C 0.000026 -0.000022 0.000426 -0.024413 -0.007320 0.000000 4 C -0.000022 0.000027 0.000362 -0.007237 -0.024387 0.000001 5 C -0.000596 -0.000192 -0.002296 0.100225 -0.031473 0.000003 6 H -0.000002 -0.000002 0.000066 0.003331 0.003335 -0.000001 7 H 0.008236 0.008233 -0.000040 -0.004809 -0.004804 0.000024 8 H 0.000271 -0.000072 0.000022 0.001409 -0.018365 -0.000011 9 H 0.000002 0.000000 0.000006 -0.000168 -0.000249 0.000000 10 H 0.000000 0.000002 -0.000049 -0.000246 -0.000167 0.000000 11 H -0.000072 0.000270 0.000712 -0.018320 0.001403 0.000001 12 C 0.372428 -0.015876 -0.018524 -0.006523 0.350822 -0.031642 13 C 5.250374 0.415608 -0.015881 -0.001133 -0.109478 0.342215 14 C 0.415608 5.250461 0.372368 -0.109496 -0.001134 -0.034467 15 C -0.015881 0.372368 4.407419 0.351003 -0.006511 0.003337 16 C -0.001133 -0.109496 0.351003 5.421705 0.303511 -0.000713 17 C -0.109478 -0.001134 -0.006511 0.303511 5.421920 0.006804 18 H 0.342215 -0.034467 0.003337 -0.000713 0.006804 0.557608 19 H -0.034474 0.342208 -0.031635 0.006806 -0.000713 -0.006677 20 H -0.000555 0.006352 -0.031529 0.351075 -0.030759 0.000016 21 H 0.006349 -0.000555 0.002514 -0.030742 0.351098 -0.000153 22 O 0.005982 -0.066252 0.509303 -0.073561 0.005180 -0.000069 23 O -0.066238 0.005979 -0.000066 0.005179 -0.073563 0.001936 19 20 21 22 23 1 C 0.000007 0.001299 0.001306 -0.000166 -0.000166 2 C 0.000003 0.000950 -0.010160 0.000015 -0.004476 3 C 0.000001 -0.000265 -0.003062 -0.000001 0.000081 4 C 0.000000 -0.003039 -0.000267 0.000081 -0.000001 5 C -0.000003 -0.010112 0.000951 -0.004468 0.000015 6 H -0.000001 -0.000033 -0.000033 -0.000012 -0.000012 7 H 0.000023 0.000173 0.000173 -0.000123 -0.000123 8 H 0.000001 -0.000059 0.000402 0.000000 0.005266 9 H 0.000000 -0.000030 0.001008 0.000000 0.000001 10 H 0.000000 0.001006 -0.000030 0.000001 0.000000 11 H -0.000011 0.000400 -0.000059 0.005250 0.000000 12 C 0.003338 0.002515 -0.031533 -0.000067 0.509280 13 C -0.034474 -0.000555 0.006349 0.005982 -0.066238 14 C 0.342208 0.006352 -0.000555 -0.066252 0.005979 15 C -0.031635 -0.031529 0.002514 0.509303 -0.000066 16 C 0.006806 0.351075 -0.030742 -0.073561 0.005179 17 C -0.000713 -0.030759 0.351098 0.005180 -0.073563 18 H -0.006677 0.000016 -0.000153 -0.000069 0.001936 19 H 0.557605 -0.000153 0.000016 0.001937 -0.000069 20 H -0.000153 0.553881 -0.006308 0.001890 -0.000054 21 H 0.000016 -0.006308 0.553863 -0.000054 0.001894 22 O 0.001937 0.001890 -0.000054 8.105547 0.000000 23 O -0.000069 -0.000054 0.001894 0.000000 8.105482 Mulliken charges: 1 1 C -0.313215 2 C -0.146010 3 C -0.090710 4 C -0.090714 5 C -0.145892 6 H 0.183049 7 H 0.165029 8 H 0.167777 9 H 0.145044 10 H 0.145037 11 H 0.167766 12 C 0.464024 13 C -0.169416 14 C -0.169408 15 C 0.463985 16 C -0.222894 17 C -0.222993 18 H 0.161786 19 H 0.161791 20 H 0.163337 21 H 0.163383 22 O -0.490412 23 O -0.490346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034863 2 C 0.021767 3 C 0.054335 4 C 0.054323 5 C 0.021875 12 C 0.464024 13 C -0.007630 14 C -0.007616 15 C 0.463985 16 C -0.059557 17 C -0.059609 22 O -0.490412 23 O -0.490346 Electronic spatial extent (au): = 1993.8049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5104 Y= 0.0012 Z= 1.1641 Tot= 2.7672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9492 YY= -90.6823 ZZ= -70.3699 XY= -0.0038 XZ= -4.5485 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7179 YY= -14.0151 ZZ= 6.2972 XY= -0.0038 XZ= -4.5485 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2875 YYY= 0.0038 ZZZ= -1.8568 XYY= 30.8261 XXY= 0.0029 XXZ= 0.1877 XZZ= -0.3423 YZZ= 0.0026 YYZ= 8.5034 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.1791 YYYY= -1092.3866 ZZZZ= -303.9327 XXXY= -0.0210 XXXZ= -54.6614 YYYX= -0.0304 YYYZ= -0.0155 ZZZX= 2.3989 ZZZY= -0.0007 XXYY= -393.5161 XXZZ= -261.9250 YYZZ= -198.7454 XXYZ= -0.0057 YYXZ= -16.8155 ZZXY= 0.0031 N-N= 7.675118332619D+02 E-N=-2.873740255441D+03 KE= 5.702131657332D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d)|C11H10O2|CAB14|15-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-1.1494567528,0.00105 53431,1.3893111316|C,-1.5468314323,-1.154503706,0.5039689888|C,-2.6147 447493,-0.6989211472,-0.289162685|C,-2.6145813911,0.7002454738,-0.2895 814844|C,-1.5467850091,1.1560972349,0.5033762742|H,-1.8141070734,0.001 2935835,2.2690339775|H,-0.1225562361,0.0011120253,1.7536368394|H,-1.36 45685264,-2.1940343765,0.7539089374|H,-3.2481188882,-1.3282789159,-0.9 054494035|H,-3.2478011798,1.3293504656,-0.9062857271|H,-1.3638587263,2 .1957462274,0.7522609688|C,1.19298128,-1.4602881433,-0.2540595648|C,2. 1920365574,-0.6723307055,0.5229449216|C,2.1924610213,0.6715536456,0.52 21341382|C,1.1939777636,1.4592812689,-0.2559125419|C,0.1045282577,0.70 52169779,-0.9204709458|C,0.1038400882,-0.7062312534,-0.9194783846|H,2. 9339299165,-1.2563578512,1.0619110592|H,2.9347389928,1.2557359306,1.06 04024005|H,-0.3624763557,1.2483153687,-1.7338955656|H,-0.3631880719,-1 .249950066,-1.7325036948|O,1.3020631644,2.6793383684,-0.3424870909|O,1 .3000733504,-2.6805117487,-0.3391495487||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-575.5265349|RMSD=4.600e-009|RMSF=1.811e-005|Dipole=-0.985496 ,0.0000725,0.4626464|Quadrupole=5.7700507,-10.4199043,4.6498536,-0.005 5454,3.3765662,0.0098366|PG=C01 [X(C11H10O2)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 22 minutes 54.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 17:03:00 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1494567528,0.0010553431,1.3893111316 C,0,-1.5468314323,-1.154503706,0.5039689888 C,0,-2.6147447493,-0.6989211472,-0.289162685 C,0,-2.6145813911,0.7002454738,-0.2895814844 C,0,-1.5467850091,1.1560972349,0.5033762742 H,0,-1.8141070734,0.0012935835,2.2690339775 H,0,-0.1225562361,0.0011120253,1.7536368394 H,0,-1.3645685264,-2.1940343765,0.7539089374 H,0,-3.2481188882,-1.3282789159,-0.9054494035 H,0,-3.2478011798,1.3293504656,-0.9062857271 H,0,-1.3638587263,2.1957462274,0.7522609688 C,0,1.19298128,-1.4602881433,-0.2540595648 C,0,2.1920365574,-0.6723307055,0.5229449216 C,0,2.1924610213,0.6715536456,0.5221341382 C,0,1.1939777636,1.4592812689,-0.2559125419 C,0,0.1045282577,0.7052169779,-0.9204709458 C,0,0.1038400882,-0.7062312534,-0.9194783846 H,0,2.9339299165,-1.2563578512,1.0619110592 H,0,2.9347389928,1.2557359306,1.0604024005 H,0,-0.3624763557,1.2483153687,-1.7338955656 H,0,-0.3631880719,-1.249950066,-1.7325036948 O,0,1.3020631644,2.6793383684,-0.3424870909 O,0,1.3000733504,-2.6805117487,-0.3391495487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5089 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1026 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4061 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0846 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.2253 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3992 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.406 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(5,16) 2.2265 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4909 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4824 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2279 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3439 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0872 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4909 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0872 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4823 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2279 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0838 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 99.9255 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.0319 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 116.3847 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.0327 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 116.3873 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.5381 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.4293 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 123.6773 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 91.4726 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 124.6231 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 97.891 calculate D2E/DX2 analytically ! ! A12 A(8,2,17) 102.4644 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9104 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 125.1596 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 125.4499 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.9137 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 125.4479 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 125.1592 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 106.4353 calculate D2E/DX2 analytically ! ! A20 A(1,5,11) 123.6849 calculate D2E/DX2 analytically ! ! A21 A(1,5,16) 91.4418 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 124.6329 calculate D2E/DX2 analytically ! ! A23 A(4,5,16) 97.8707 calculate D2E/DX2 analytically ! ! A24 A(11,5,16) 102.4611 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 117.2214 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 120.192 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 122.5794 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 121.8984 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 115.5776 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 122.4983 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 121.901 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 122.4966 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 115.5765 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 117.2201 calculate D2E/DX2 analytically ! ! A35 A(14,15,22) 120.1869 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 122.5857 calculate D2E/DX2 analytically ! ! A37 A(5,16,15) 98.9387 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 101.6359 calculate D2E/DX2 analytically ! ! A39 A(5,16,20) 93.3769 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 120.5814 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 113.469 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 120.093 calculate D2E/DX2 analytically ! ! A43 A(2,17,12) 98.9394 calculate D2E/DX2 analytically ! ! A44 A(2,17,16) 101.669 calculate D2E/DX2 analytically ! ! A45 A(2,17,21) 93.3908 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 120.5718 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 113.4602 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 120.0882 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -28.8002 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 175.9269 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,17) 69.8708 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 83.9963 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,8) -71.2766 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,17) -177.3326 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,3) -154.9899 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,8) 49.7372 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,17) -56.3188 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 28.7963 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,11) -175.8768 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,16) -69.8447 calculate D2E/DX2 analytically ! ! D13 D(6,1,5,4) -83.9997 calculate D2E/DX2 analytically ! ! D14 D(6,1,5,11) 71.3273 calculate D2E/DX2 analytically ! ! D15 D(6,1,5,16) 177.3594 calculate D2E/DX2 analytically ! ! D16 D(7,1,5,4) 154.9842 calculate D2E/DX2 analytically ! ! D17 D(7,1,5,11) -49.6888 calculate D2E/DX2 analytically ! ! D18 D(7,1,5,16) 56.3432 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 19.128 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) -168.4782 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 174.1034 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -13.5028 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,4) -74.7665 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,9) 97.6273 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,12) 85.8596 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,16) -38.0735 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,21) -159.7449 calculate D2E/DX2 analytically ! ! D28 D(3,2,17,12) -167.3307 calculate D2E/DX2 analytically ! ! D29 D(3,2,17,16) 68.7362 calculate D2E/DX2 analytically ! ! D30 D(3,2,17,21) -52.9352 calculate D2E/DX2 analytically ! ! D31 D(8,2,17,12) -39.1539 calculate D2E/DX2 analytically ! ! D32 D(8,2,17,16) -163.087 calculate D2E/DX2 analytically ! ! D33 D(8,2,17,21) 75.2416 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -0.0092 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 172.364 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -172.3754 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -0.0022 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -19.1148 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -174.1443 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) 74.7419 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,1) 168.4847 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 13.4552 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) -97.6586 calculate D2E/DX2 analytically ! ! D44 D(1,5,16,15) -85.8618 calculate D2E/DX2 analytically ! ! D45 D(1,5,16,17) 38.0705 calculate D2E/DX2 analytically ! ! D46 D(1,5,16,20) 159.7365 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,15) 167.3286 calculate D2E/DX2 analytically ! ! D48 D(4,5,16,17) -68.7391 calculate D2E/DX2 analytically ! ! D49 D(4,5,16,20) 52.9269 calculate D2E/DX2 analytically ! ! D50 D(11,5,16,15) 39.1502 calculate D2E/DX2 analytically ! ! D51 D(11,5,16,17) 163.0825 calculate D2E/DX2 analytically ! ! D52 D(11,5,16,20) -75.2515 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) -6.2897 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,18) 175.5099 calculate D2E/DX2 analytically ! ! D55 D(23,12,13,14) 172.7604 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,18) -5.44 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,2) -103.099 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,16) 6.2136 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,21) 159.2271 calculate D2E/DX2 analytically ! ! D60 D(23,12,17,2) 77.8754 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) -172.812 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -19.7985 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,15) -0.0053 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,19) -178.0751 calculate D2E/DX2 analytically ! ! D65 D(18,13,14,15) 178.07 calculate D2E/DX2 analytically ! ! D66 D(18,13,14,19) 0.0002 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 6.2893 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,22) -172.7528 calculate D2E/DX2 analytically ! ! D69 D(19,14,15,16) -175.5156 calculate D2E/DX2 analytically ! ! D70 D(19,14,15,22) 5.4424 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,5) 103.0857 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,17) -6.1897 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,20) -159.2542 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,5) -77.897 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,17) 172.8276 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,20) 19.763 calculate D2E/DX2 analytically ! ! D77 D(5,16,17,2) 0.002 calculate D2E/DX2 analytically ! ! D78 D(5,16,17,12) -107.8336 calculate D2E/DX2 analytically ! ! D79 D(5,16,17,21) 100.9233 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,2) 107.818 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,12) -0.0177 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) -151.2607 calculate D2E/DX2 analytically ! ! D83 D(20,16,17,2) -100.8834 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 151.281 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) 0.0379 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 -1.149457 0.001055 1.389311 2 6 0 -1.546831 -1.154504 0.503969 3 6 0 -2.614745 -0.698921 -0.289163 4 6 0 -2.614581 0.700245 -0.289581 5 6 0 -1.546785 1.156097 0.503376 6 1 0 -1.814107 0.001294 2.269034 7 1 0 -0.122556 0.001112 1.753637 8 1 0 -1.364569 -2.194034 0.753909 9 1 0 -3.248119 -1.328279 -0.905449 10 1 0 -3.247801 1.329350 -0.906286 11 1 0 -1.363859 2.195746 0.752261 12 6 0 1.192981 -1.460288 -0.254060 13 6 0 2.192037 -0.672331 0.522945 14 6 0 2.192461 0.671554 0.522134 15 6 0 1.193978 1.459281 -0.255913 16 6 0 0.104528 0.705217 -0.920471 17 6 0 0.103840 -0.706231 -0.919478 18 1 0 2.933930 -1.256358 1.061911 19 1 0 2.934739 1.255736 1.060402 20 1 0 -0.362476 1.248315 -1.733896 21 1 0 -0.363188 -1.249950 -1.732504 22 8 0 1.302063 2.679338 -0.342487 23 8 0 1.300073 -2.680512 -0.339150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508991 0.000000 3 C 2.335446 1.406077 0.000000 4 C 2.335409 2.282522 1.399167 0.000000 5 C 1.508931 2.310601 2.282488 1.405977 0.000000 6 H 1.102575 2.126678 2.770504 2.770524 2.126636 7 H 1.089614 2.219387 3.297587 3.297532 2.219363 8 H 2.295306 1.084580 2.210498 3.320882 3.364424 9 H 3.381928 2.216086 1.084925 2.212594 3.324372 10 H 3.381890 3.324402 2.212575 1.084926 2.215992 11 H 2.295315 3.364417 3.320900 2.210490 1.084562 12 C 3.212975 2.859141 3.883258 4.377979 3.863354 13 C 3.517047 3.769879 4.874974 5.064360 4.162009 14 C 3.517098 4.161385 5.064152 4.875178 3.770556 15 C 3.213233 3.862813 4.377820 3.883606 2.860109 16 C 2.720922 2.866109 3.124836 2.791344 2.226538 17 C 2.720573 2.225279 2.790709 3.124862 2.866591 18 H 4.285128 4.516514 5.737937 6.036622 5.119444 19 H 4.285214 5.118920 6.036454 5.738117 4.517108 20 H 3.453899 3.490598 3.309335 2.731007 2.533076 21 H 3.453833 2.532179 2.730636 3.309692 3.491293 22 O 4.022720 4.850880 5.172704 4.388589 3.339414 23 O 4.022260 3.338325 4.388052 5.172668 4.851188 6 7 8 9 10 6 H 0.000000 7 H 1.768326 0.000000 8 H 2.705024 2.713064 0.000000 9 H 3.728471 4.313602 2.655328 0.000000 10 H 3.728521 4.313532 4.326321 2.657630 0.000000 11 H 2.705355 2.712933 4.389781 4.326337 2.655308 12 C 4.188652 2.810191 2.845250 4.490557 5.284698 13 C 4.421740 2.706560 3.875354 5.662673 5.970030 14 C 4.421933 2.706547 4.573595 5.969693 5.662997 15 C 4.189231 2.810304 4.573031 5.284374 4.491021 16 C 3.788088 2.774560 3.656153 3.921170 3.409964 17 C 3.787575 2.774371 2.677687 3.409218 3.921386 18 H 5.057933 3.376659 4.410350 6.487943 6.983802 19 H 5.058256 3.376642 5.520770 6.983512 6.488227 20 H 4.436862 3.711598 4.363844 3.956273 3.002766 21 H 4.436562 3.711635 2.841884 3.002163 3.956819 22 O 4.868520 3.687299 5.662400 6.089506 4.779289 23 O 4.867527 3.687104 2.920917 4.778628 6.089647 11 12 13 14 15 11 H 0.000000 12 C 4.573478 0.000000 13 C 4.574149 1.490880 0.000000 14 C 3.876020 2.479150 1.343885 0.000000 15 C 2.846282 2.919570 2.479216 1.490919 0.000000 16 C 2.678781 2.513612 2.887694 2.538052 1.482279 17 C 3.656546 1.482435 2.538168 2.887711 2.513596 18 H 5.521222 2.191864 1.087188 2.134942 3.484076 19 H 4.410954 3.484009 2.134926 1.087188 2.191886 20 H 2.842774 3.456284 3.912512 3.456881 2.156731 21 H 4.364427 2.156781 3.456858 3.912405 3.456157 22 O 2.922238 4.142007 3.574173 2.360419 1.227891 23 O 5.662650 1.227866 2.360423 3.574144 4.141989 16 17 18 19 20 16 C 0.000000 17 C 1.411449 0.000000 18 H 3.972799 3.498278 0.000000 19 H 3.498146 3.972812 2.512094 0.000000 20 H 1.083840 2.168174 4.995620 4.322012 0.000000 21 H 2.168141 1.083861 4.322011 4.995509 2.498266 22 O 2.380191 3.637408 4.486093 2.580770 2.598949 23 O 3.637365 2.380239 2.580828 4.486081 4.488326 21 22 23 21 H 0.000000 22 O 4.488264 0.000000 23 O 2.598919 5.359852 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154314 0.000096 1.383887 2 6 0 1.547160 1.155252 0.496002 3 6 0 2.611444 0.699515 -0.301905 4 6 0 2.611688 -0.699652 -0.301506 5 6 0 1.547786 -1.155349 0.496757 6 1 0 1.823116 0.000565 2.260457 7 1 0 0.129147 -0.000045 1.753064 8 1 0 1.365777 2.194876 0.746194 9 1 0 3.241714 1.328695 -0.921546 10 1 0 3.242169 -1.328934 -0.920831 11 1 0 1.366343 -2.194905 0.747111 12 6 0 -1.196295 1.459800 -0.249242 13 6 0 -2.191435 0.672008 0.532937 14 6 0 -2.191471 -0.671877 0.532913 15 6 0 -1.196447 -1.459770 -0.249387 16 6 0 -0.110373 -0.705779 -0.919529 17 6 0 -0.110092 0.705669 -0.919363 18 1 0 -2.930943 1.256135 1.075065 19 1 0 -2.931025 -1.255959 1.075025 20 1 0 0.352940 -1.249218 -1.734835 21 1 0 0.352928 1.249048 -1.734905 22 8 0 -1.304584 -2.679909 -0.334737 23 8 0 -1.304145 2.679942 -0.334536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239564 0.8868502 0.5915496 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5118332619 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -575.526534868 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.50D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.03D-03. 66 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 7 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.33D-11 5.77D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13736 -19.13732 -10.27828 -10.27824 -10.22334 Alpha occ. eigenvalues -- -10.22333 -10.21701 -10.21619 -10.20898 -10.20799 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03314 Alpha occ. eigenvalues -- -0.88726 -0.83575 -0.76864 -0.72795 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40926 -0.40532 -0.39948 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38104 -0.37271 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25599 -0.25576 -0.25007 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01298 0.03532 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13237 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15963 0.17005 0.17080 Alpha virt. eigenvalues -- 0.18744 0.19216 0.21098 0.22011 0.25349 Alpha virt. eigenvalues -- 0.28247 0.29461 0.29982 0.32263 0.34272 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45832 0.46697 0.47956 Alpha virt. eigenvalues -- 0.49606 0.52002 0.52127 0.53034 0.53640 Alpha virt. eigenvalues -- 0.55465 0.57276 0.57830 0.58670 0.59288 Alpha virt. eigenvalues -- 0.61084 0.62469 0.63900 0.65216 0.65500 Alpha virt. eigenvalues -- 0.67640 0.67941 0.68511 0.72189 0.73960 Alpha virt. eigenvalues -- 0.73981 0.78865 0.79702 0.80345 0.81979 Alpha virt. eigenvalues -- 0.82480 0.82490 0.82715 0.83430 0.84800 Alpha virt. eigenvalues -- 0.86111 0.88188 0.88396 0.89341 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93185 0.94845 0.98575 1.01499 Alpha virt. eigenvalues -- 1.02557 1.03787 1.04649 1.05894 1.06138 Alpha virt. eigenvalues -- 1.09493 1.11593 1.14931 1.16932 1.20943 Alpha virt. eigenvalues -- 1.22200 1.22420 1.23079 1.27284 1.32120 Alpha virt. eigenvalues -- 1.32567 1.39186 1.40236 1.40935 1.43476 Alpha virt. eigenvalues -- 1.44658 1.46112 1.47062 1.51417 1.52261 Alpha virt. eigenvalues -- 1.58384 1.63785 1.64475 1.66258 1.70210 Alpha virt. eigenvalues -- 1.77006 1.77206 1.79800 1.82734 1.83855 Alpha virt. eigenvalues -- 1.84606 1.87613 1.89143 1.89568 1.89794 Alpha virt. eigenvalues -- 1.90943 1.93129 1.95697 1.98321 1.98963 Alpha virt. eigenvalues -- 2.03344 2.05075 2.06061 2.07007 2.07443 Alpha virt. eigenvalues -- 2.09049 2.11487 2.13016 2.17998 2.18847 Alpha virt. eigenvalues -- 2.22719 2.25613 2.25652 2.28323 2.30651 Alpha virt. eigenvalues -- 2.32431 2.37540 2.37587 2.40387 2.45155 Alpha virt. eigenvalues -- 2.45286 2.52414 2.57309 2.58323 2.59383 Alpha virt. eigenvalues -- 2.61408 2.62376 2.63839 2.66178 2.66453 Alpha virt. eigenvalues -- 2.69003 2.71286 2.76348 2.84390 2.92096 Alpha virt. eigenvalues -- 2.95087 2.96444 2.97527 3.02393 3.18322 Alpha virt. eigenvalues -- 3.25168 4.03098 4.03779 4.10314 4.16796 Alpha virt. eigenvalues -- 4.22069 4.31875 4.35932 4.36359 4.46116 Alpha virt. eigenvalues -- 4.52091 4.63751 4.64175 4.91000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114941 0.366906 -0.070148 -0.070138 0.366961 0.350665 2 C 0.366906 5.067343 0.519999 -0.050014 -0.073443 -0.029554 3 C -0.070148 0.519999 4.897330 0.533730 -0.050015 -0.001905 4 C -0.070138 -0.050014 0.533730 4.897097 0.520097 -0.001909 5 C 0.366961 -0.073443 -0.050015 0.520097 5.067033 -0.029565 6 H 0.350665 -0.029554 -0.001905 -0.001909 -0.029565 0.552836 7 H 0.361453 -0.033230 0.005172 0.005171 -0.033222 -0.029102 8 H -0.040155 0.363819 -0.038360 0.006747 0.005235 -0.000435 9 H 0.006411 -0.049460 0.369832 -0.047478 0.006184 -0.000173 10 H 0.006413 0.006183 -0.047488 0.369834 -0.049468 -0.000173 11 H -0.040169 0.005235 0.006748 -0.038368 0.363843 -0.000433 12 C -0.005200 -0.002326 0.000366 0.000427 0.000201 0.000065 13 C -0.003429 -0.000194 0.000026 -0.000022 -0.000596 -0.000002 14 C -0.003434 -0.000596 -0.000022 0.000027 -0.000192 -0.000002 15 C -0.005189 0.000199 0.000426 0.000362 -0.002296 0.000066 16 C -0.012463 -0.031527 -0.024413 -0.007237 0.100225 0.003331 17 C -0.012497 0.100339 -0.007320 -0.024387 -0.031473 0.003335 18 H 0.000007 -0.000003 0.000000 0.000001 0.000003 -0.000001 19 H 0.000007 0.000003 0.000001 0.000000 -0.000003 -0.000001 20 H 0.001299 0.000950 -0.000265 -0.003039 -0.010112 -0.000033 21 H 0.001306 -0.010160 -0.003062 -0.000267 0.000951 -0.000033 22 O -0.000166 0.000015 -0.000001 0.000081 -0.004468 -0.000012 23 O -0.000166 -0.004476 0.000081 -0.000001 0.000015 -0.000012 7 8 9 10 11 12 1 C 0.361453 -0.040155 0.006411 0.006413 -0.040169 -0.005200 2 C -0.033230 0.363819 -0.049460 0.006183 0.005235 -0.002326 3 C 0.005172 -0.038360 0.369832 -0.047488 0.006748 0.000366 4 C 0.005171 0.006747 -0.047478 0.369834 -0.038368 0.000427 5 C -0.033222 0.005235 0.006184 -0.049468 0.363843 0.000201 6 H -0.029102 -0.000435 -0.000173 -0.000173 -0.000433 0.000065 7 H 0.554275 -0.001115 -0.000116 -0.000116 -0.001117 -0.000043 8 H -0.001115 0.550615 -0.003470 -0.000106 -0.000127 0.000712 9 H -0.000116 -0.003470 0.576044 -0.003231 -0.000106 -0.000049 10 H -0.000116 -0.000106 -0.003231 0.576067 -0.003472 0.000006 11 H -0.001117 -0.000127 -0.000106 -0.003472 0.550602 0.000022 12 C -0.000043 0.000712 -0.000049 0.000006 0.000022 4.407575 13 C 0.008236 0.000271 0.000002 0.000000 -0.000072 0.372428 14 C 0.008233 -0.000072 0.000000 0.000002 0.000270 -0.015876 15 C -0.000040 0.000022 0.000006 -0.000049 0.000712 -0.018524 16 C -0.004809 0.001409 -0.000168 -0.000246 -0.018320 -0.006523 17 C -0.004804 -0.018365 -0.000249 -0.000167 0.001403 0.350822 18 H 0.000024 -0.000011 0.000000 0.000000 0.000001 -0.031642 19 H 0.000023 0.000001 0.000000 0.000000 -0.000011 0.003338 20 H 0.000173 -0.000059 -0.000030 0.001006 0.000400 0.002515 21 H 0.000173 0.000402 0.001008 -0.000030 -0.000059 -0.031533 22 O -0.000123 0.000000 0.000000 0.000001 0.005250 -0.000067 23 O -0.000123 0.005266 0.000001 0.000000 0.000000 0.509280 13 14 15 16 17 18 1 C -0.003429 -0.003434 -0.005189 -0.012463 -0.012497 0.000007 2 C -0.000194 -0.000596 0.000199 -0.031527 0.100339 -0.000003 3 C 0.000026 -0.000022 0.000426 -0.024413 -0.007320 0.000000 4 C -0.000022 0.000027 0.000362 -0.007237 -0.024387 0.000001 5 C -0.000596 -0.000192 -0.002296 0.100225 -0.031473 0.000003 6 H -0.000002 -0.000002 0.000066 0.003331 0.003335 -0.000001 7 H 0.008236 0.008233 -0.000040 -0.004809 -0.004804 0.000024 8 H 0.000271 -0.000072 0.000022 0.001409 -0.018365 -0.000011 9 H 0.000002 0.000000 0.000006 -0.000168 -0.000249 0.000000 10 H 0.000000 0.000002 -0.000049 -0.000246 -0.000167 0.000000 11 H -0.000072 0.000270 0.000712 -0.018320 0.001403 0.000001 12 C 0.372428 -0.015876 -0.018524 -0.006523 0.350822 -0.031642 13 C 5.250375 0.415608 -0.015881 -0.001133 -0.109478 0.342215 14 C 0.415608 5.250460 0.372368 -0.109496 -0.001134 -0.034467 15 C -0.015881 0.372368 4.407419 0.351003 -0.006511 0.003337 16 C -0.001133 -0.109496 0.351003 5.421706 0.303511 -0.000713 17 C -0.109478 -0.001134 -0.006511 0.303511 5.421919 0.006804 18 H 0.342215 -0.034467 0.003337 -0.000713 0.006804 0.557608 19 H -0.034474 0.342208 -0.031635 0.006806 -0.000713 -0.006677 20 H -0.000555 0.006352 -0.031529 0.351075 -0.030759 0.000016 21 H 0.006349 -0.000555 0.002514 -0.030742 0.351098 -0.000153 22 O 0.005982 -0.066252 0.509303 -0.073561 0.005180 -0.000069 23 O -0.066238 0.005979 -0.000066 0.005179 -0.073563 0.001936 19 20 21 22 23 1 C 0.000007 0.001299 0.001306 -0.000166 -0.000166 2 C 0.000003 0.000950 -0.010160 0.000015 -0.004476 3 C 0.000001 -0.000265 -0.003062 -0.000001 0.000081 4 C 0.000000 -0.003039 -0.000267 0.000081 -0.000001 5 C -0.000003 -0.010112 0.000951 -0.004468 0.000015 6 H -0.000001 -0.000033 -0.000033 -0.000012 -0.000012 7 H 0.000023 0.000173 0.000173 -0.000123 -0.000123 8 H 0.000001 -0.000059 0.000402 0.000000 0.005266 9 H 0.000000 -0.000030 0.001008 0.000000 0.000001 10 H 0.000000 0.001006 -0.000030 0.000001 0.000000 11 H -0.000011 0.000400 -0.000059 0.005250 0.000000 12 C 0.003338 0.002515 -0.031533 -0.000067 0.509280 13 C -0.034474 -0.000555 0.006349 0.005982 -0.066238 14 C 0.342208 0.006352 -0.000555 -0.066252 0.005979 15 C -0.031635 -0.031529 0.002514 0.509303 -0.000066 16 C 0.006806 0.351075 -0.030742 -0.073561 0.005179 17 C -0.000713 -0.030759 0.351098 0.005180 -0.073563 18 H -0.006677 0.000016 -0.000153 -0.000069 0.001936 19 H 0.557605 -0.000153 0.000016 0.001937 -0.000069 20 H -0.000153 0.553881 -0.006308 0.001890 -0.000054 21 H 0.000016 -0.006308 0.553863 -0.000054 0.001894 22 O 0.001937 0.001890 -0.000054 8.105546 0.000000 23 O -0.000069 -0.000054 0.001894 0.000000 8.105482 Mulliken charges: 1 1 C -0.313215 2 C -0.146010 3 C -0.090711 4 C -0.090713 5 C -0.145893 6 H 0.183049 7 H 0.165029 8 H 0.167777 9 H 0.145044 10 H 0.145037 11 H 0.167767 12 C 0.464024 13 C -0.169417 14 C -0.169407 15 C 0.463985 16 C -0.222895 17 C -0.222992 18 H 0.161786 19 H 0.161791 20 H 0.163337 21 H 0.163383 22 O -0.490412 23 O -0.490345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034863 2 C 0.021768 3 C 0.054334 4 C 0.054324 5 C 0.021874 12 C 0.464024 13 C -0.007630 14 C -0.007616 15 C 0.463985 16 C -0.059558 17 C -0.059609 22 O -0.490412 23 O -0.490345 APT charges: 1 1 C -0.040727 2 C 0.070372 3 C -0.063424 4 C -0.063375 5 C 0.070746 6 H 0.010302 7 H 0.030723 8 H 0.026088 9 H 0.051554 10 H 0.051524 11 H 0.026046 12 C 0.846130 13 C -0.085657 14 C -0.085399 15 C 0.846345 16 C -0.185999 17 C -0.185184 18 H 0.029581 19 H 0.029576 20 H 0.004435 21 H 0.004355 22 O -0.694085 23 O -0.693929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000298 2 C 0.096461 3 C -0.011870 4 C -0.011851 5 C 0.096792 12 C 0.846130 13 C -0.056076 14 C -0.055823 15 C 0.846345 16 C -0.181564 17 C -0.180828 22 O -0.694085 23 O -0.693929 Electronic spatial extent (au): = 1993.8049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5104 Y= 0.0012 Z= 1.1641 Tot= 2.7672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9492 YY= -90.6823 ZZ= -70.3699 XY= -0.0038 XZ= -4.5485 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7179 YY= -14.0151 ZZ= 6.2972 XY= -0.0038 XZ= -4.5485 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2875 YYY= 0.0039 ZZZ= -1.8568 XYY= 30.8261 XXY= 0.0029 XXZ= 0.1877 XZZ= -0.3423 YZZ= 0.0026 YYZ= 8.5034 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.1791 YYYY= -1092.3866 ZZZZ= -303.9327 XXXY= -0.0210 XXXZ= -54.6614 YYYX= -0.0304 YYYZ= -0.0155 ZZZX= 2.3989 ZZZY= -0.0007 XXYY= -393.5161 XXZZ= -261.9250 YYZZ= -198.7454 XXYZ= -0.0057 YYXZ= -16.8155 ZZXY= 0.0032 N-N= 7.675118332619D+02 E-N=-2.873740254846D+03 KE= 5.702131651370D+02 Exact polarizability: 142.219 0.016 138.830 -6.831 -0.001 82.106 Approx polarizability: 235.947 0.078 305.281 -1.179 -0.004 133.737 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 --- -441.1017 -5.5328 -3.7630 0.0007 0.0007 0.0008 Low frequencies --- 6.2307 79.4420 97.8612 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7862925 13.0066961 25.9689740 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 -- -441.1017 79.4389 97.8609 Red. masses -- 9.8028 4.0496 8.1696 Frc consts -- 1.1238 0.0151 0.0461 IR Inten -- 0.4929 0.2851 12.0964 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.23 0.00 0.03 0.00 0.06 2 6 0.35 0.05 0.25 0.04 0.08 -0.19 0.02 0.00 0.06 3 6 -0.01 0.06 0.04 0.03 -0.09 -0.11 0.02 0.00 0.05 4 6 -0.01 -0.06 0.04 -0.03 -0.09 0.11 0.02 0.00 0.05 5 6 0.35 -0.05 0.25 -0.04 0.08 0.19 0.02 0.00 0.06 6 1 -0.18 0.00 0.17 0.00 0.35 0.00 0.04 0.00 0.05 7 1 -0.03 0.00 -0.18 0.00 0.32 0.00 0.04 0.00 0.07 8 1 0.13 0.04 0.11 0.09 0.12 -0.34 0.05 0.00 0.07 9 1 -0.08 0.02 -0.07 0.05 -0.22 -0.22 0.02 0.00 0.05 10 1 -0.08 -0.02 -0.07 -0.05 -0.22 0.22 0.02 0.00 0.05 11 1 0.13 -0.04 0.11 -0.09 0.12 0.34 0.05 0.00 0.07 12 6 -0.05 -0.02 -0.03 0.01 -0.03 0.06 -0.01 -0.02 -0.03 13 6 -0.02 0.00 0.02 0.00 -0.06 0.03 0.19 0.00 0.25 14 6 -0.02 0.00 0.02 0.00 -0.06 -0.03 0.19 0.00 0.25 15 6 -0.05 0.02 -0.03 -0.01 -0.03 -0.06 -0.01 0.02 -0.03 16 6 -0.32 0.10 -0.31 0.01 0.00 0.00 0.03 0.00 0.03 17 6 -0.32 -0.10 -0.31 -0.01 0.00 0.00 0.03 0.00 0.03 18 1 0.02 0.00 0.06 0.01 -0.08 0.05 0.28 0.00 0.37 19 1 0.02 0.00 0.06 -0.01 -0.08 -0.05 0.28 0.00 0.37 20 1 0.08 -0.04 0.02 0.08 0.00 0.04 0.03 0.01 0.02 21 1 0.08 0.04 0.02 -0.08 0.00 -0.04 0.03 -0.01 0.02 22 8 0.02 0.00 0.02 -0.03 -0.02 -0.16 -0.23 0.06 -0.32 23 8 0.02 0.00 0.02 0.03 -0.02 0.16 -0.23 -0.06 -0.32 4 5 6 A A A Frequencies -- 121.3519 157.3543 179.1285 Red. masses -- 5.3185 5.1020 6.4830 Frc consts -- 0.0461 0.0744 0.1226 IR Inten -- 1.6821 0.2301 3.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.24 0.00 0.06 0.00 0.12 0.00 2 6 -0.22 0.01 -0.06 0.17 0.00 0.03 0.23 0.16 0.19 3 6 -0.12 0.16 -0.02 0.10 0.00 -0.07 0.10 0.12 0.08 4 6 0.12 0.16 0.02 0.09 0.00 -0.07 -0.10 0.12 -0.08 5 6 0.23 0.01 0.06 0.17 0.00 0.03 -0.23 0.16 -0.19 6 1 0.00 0.17 0.00 0.30 0.00 0.01 0.00 -0.19 0.00 7 1 0.00 -0.21 0.00 0.26 0.00 0.12 0.00 0.29 0.00 8 1 -0.36 -0.01 -0.07 0.20 0.00 0.05 0.19 0.16 0.16 9 1 -0.23 0.25 -0.04 0.04 0.00 -0.13 0.19 0.10 0.16 10 1 0.23 0.25 0.04 0.04 0.00 -0.13 -0.20 0.10 -0.16 11 1 0.36 -0.01 0.07 0.20 0.00 0.05 -0.19 0.16 -0.16 12 6 0.08 -0.04 0.01 -0.08 -0.01 0.03 0.06 -0.09 -0.05 13 6 0.03 0.03 -0.01 -0.19 0.00 -0.11 0.03 -0.05 -0.03 14 6 -0.03 0.03 0.01 -0.19 0.00 -0.11 -0.03 -0.05 0.03 15 6 -0.08 -0.04 -0.01 -0.08 0.01 0.03 -0.06 -0.09 0.05 16 6 -0.03 -0.12 0.00 0.03 0.00 0.17 0.08 -0.13 0.12 17 6 0.03 -0.12 0.00 0.03 0.00 0.17 -0.08 -0.13 -0.12 18 1 0.06 0.07 -0.01 -0.29 0.00 -0.24 0.06 0.00 -0.04 19 1 -0.06 0.07 0.01 -0.29 0.00 -0.24 -0.06 0.00 0.04 20 1 -0.01 -0.16 0.04 0.03 0.01 0.17 -0.04 -0.17 0.08 21 1 0.01 -0.16 -0.04 0.03 -0.01 0.17 0.04 -0.17 -0.08 22 8 -0.23 -0.03 -0.06 -0.12 0.02 -0.05 -0.15 -0.07 -0.05 23 8 0.23 -0.03 0.06 -0.12 -0.02 -0.05 0.15 -0.07 0.05 7 8 9 A A A Frequencies -- 255.7422 278.1213 416.6971 Red. masses -- 3.6632 4.3663 8.9551 Frc consts -- 0.1412 0.1990 0.9161 IR Inten -- 1.5040 0.1538 27.2474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.00 0.03 0.00 0.09 0.00 0.10 2 6 0.03 0.00 -0.12 0.01 0.03 0.00 0.00 0.00 0.05 3 6 0.23 0.00 0.12 0.00 0.03 0.00 -0.02 -0.01 0.00 4 6 0.23 0.00 0.12 0.00 0.03 0.00 -0.02 0.01 0.00 5 6 0.03 0.00 -0.12 -0.01 0.03 0.00 0.00 0.00 0.05 6 1 -0.19 0.00 -0.09 0.00 0.02 0.00 0.22 0.00 0.00 7 1 -0.13 0.00 -0.29 0.00 0.03 0.00 0.14 0.00 0.23 8 1 0.01 0.00 -0.14 0.02 0.03 0.00 0.03 0.00 0.08 9 1 0.42 0.00 0.32 0.01 0.03 0.00 -0.07 0.00 -0.05 10 1 0.42 0.00 0.32 -0.01 0.03 0.00 -0.07 0.00 -0.05 11 1 0.01 0.00 -0.14 -0.02 0.03 0.00 0.03 0.00 0.08 12 6 -0.05 -0.01 0.02 0.11 -0.01 0.11 0.04 0.06 -0.12 13 6 -0.03 0.00 0.03 0.20 0.01 0.26 0.20 -0.02 -0.16 14 6 -0.03 0.00 0.03 -0.20 0.01 -0.26 0.20 0.02 -0.16 15 6 -0.05 0.01 0.02 -0.11 -0.01 -0.11 0.04 -0.06 -0.12 16 6 -0.04 -0.01 -0.03 -0.03 -0.01 -0.01 0.12 -0.05 -0.13 17 6 -0.04 0.01 -0.03 0.03 -0.01 0.01 0.12 0.05 -0.13 18 1 -0.02 0.01 0.04 0.37 0.02 0.46 0.24 -0.04 -0.09 19 1 -0.02 -0.01 0.04 -0.37 0.02 -0.46 0.24 0.04 -0.09 20 1 -0.09 0.00 -0.07 0.00 0.00 -0.01 0.20 0.01 -0.14 21 1 -0.09 0.00 -0.07 0.00 0.00 0.01 0.20 -0.01 -0.13 22 8 -0.08 0.01 0.05 0.04 -0.04 0.09 -0.32 -0.06 0.24 23 8 -0.08 -0.01 0.05 -0.04 -0.04 -0.09 -0.32 0.06 0.24 10 11 12 A A A Frequencies -- 445.7699 448.2402 475.0926 Red. masses -- 5.4058 7.7326 2.2857 Frc consts -- 0.6329 0.9154 0.3040 IR Inten -- 1.5143 1.1753 0.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 -0.11 0.00 -0.05 0.18 0.00 0.10 2 6 -0.01 -0.06 0.02 0.03 0.00 0.03 -0.08 0.00 -0.04 3 6 -0.10 -0.03 -0.08 -0.05 0.00 -0.04 0.02 0.00 0.07 4 6 0.10 -0.03 0.08 -0.05 0.00 -0.04 0.02 0.00 0.07 5 6 0.01 -0.06 -0.02 0.03 0.00 0.03 -0.08 0.00 -0.04 6 1 0.00 -0.07 0.00 -0.31 0.00 0.11 0.59 0.00 -0.21 7 1 0.00 -0.08 0.00 -0.18 0.00 -0.25 0.33 0.00 0.53 8 1 -0.09 -0.07 -0.02 0.00 0.00 0.01 -0.10 0.00 -0.05 9 1 -0.20 -0.01 -0.16 -0.13 0.00 -0.13 0.08 -0.01 0.13 10 1 0.20 -0.01 0.16 -0.13 0.00 -0.13 0.08 0.01 0.13 11 1 0.09 -0.07 0.03 0.00 0.00 0.01 -0.10 0.00 -0.05 12 6 -0.06 0.05 -0.08 0.07 -0.30 0.03 -0.04 -0.06 -0.05 13 6 0.05 0.08 0.07 -0.07 -0.03 0.03 -0.03 0.00 0.02 14 6 -0.05 0.08 -0.07 -0.07 0.03 0.03 -0.04 0.00 0.02 15 6 0.06 0.05 0.08 0.07 0.30 0.03 -0.05 0.06 -0.05 16 6 0.23 -0.07 0.27 0.17 0.03 -0.08 -0.04 0.01 -0.08 17 6 -0.22 -0.07 -0.27 0.17 -0.03 -0.08 -0.03 0.00 -0.09 18 1 0.12 0.09 0.15 -0.07 0.17 -0.20 0.05 0.04 0.09 19 1 -0.12 0.09 -0.15 -0.07 -0.17 -0.20 0.05 -0.03 0.09 20 1 0.20 -0.18 0.33 0.09 -0.15 0.00 -0.06 -0.04 -0.07 21 1 -0.19 -0.18 -0.33 0.09 0.15 0.00 -0.06 0.03 -0.07 22 8 0.07 0.07 -0.09 -0.05 0.33 0.07 0.04 0.06 0.01 23 8 -0.07 0.07 0.09 -0.05 -0.33 0.07 0.04 -0.06 0.01 13 14 15 A A A Frequencies -- 475.7803 563.1446 589.4616 Red. masses -- 5.0329 2.9123 2.2058 Frc consts -- 0.6712 0.5442 0.4516 IR Inten -- 0.7319 0.3044 0.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 2 6 0.03 0.01 0.02 -0.09 -0.02 -0.10 -0.03 0.01 -0.01 3 6 -0.02 -0.01 -0.02 0.15 -0.01 0.18 -0.01 0.00 0.02 4 6 0.02 -0.01 0.03 -0.15 -0.01 -0.18 -0.02 0.00 0.02 5 6 -0.03 0.01 -0.02 0.09 -0.02 0.10 -0.03 -0.01 -0.01 6 1 0.01 -0.06 0.00 0.00 0.28 0.00 0.15 0.00 -0.10 7 1 0.01 0.03 0.01 0.00 -0.11 0.00 0.08 0.00 0.15 8 1 0.02 0.01 0.00 -0.08 -0.02 -0.07 -0.04 0.01 -0.02 9 1 -0.03 -0.02 -0.05 0.38 0.01 0.43 0.02 0.00 0.06 10 1 0.03 -0.02 0.05 -0.38 0.01 -0.43 0.02 0.00 0.06 11 1 -0.03 0.01 0.00 0.08 -0.02 0.07 -0.04 -0.01 -0.02 12 6 -0.17 0.01 0.14 -0.05 0.01 -0.01 0.13 0.02 0.16 13 6 -0.17 0.03 0.13 -0.01 0.04 0.04 0.04 0.00 -0.01 14 6 0.16 0.03 -0.13 0.01 0.04 -0.04 0.04 0.00 -0.01 15 6 0.17 0.01 -0.15 0.05 0.01 0.01 0.13 -0.02 0.16 16 6 0.19 -0.05 -0.09 0.04 -0.04 0.04 -0.05 0.01 -0.06 17 6 -0.19 -0.05 0.09 -0.04 -0.04 -0.04 -0.05 -0.01 -0.06 18 1 -0.29 -0.22 0.23 0.00 0.02 0.06 -0.34 -0.02 -0.50 19 1 0.29 -0.22 -0.22 0.00 0.02 -0.06 -0.34 0.02 -0.50 20 1 0.29 0.15 -0.17 0.09 -0.08 0.09 -0.15 0.01 -0.12 21 1 -0.30 0.15 0.17 -0.09 -0.08 -0.09 -0.15 -0.01 -0.12 22 8 -0.13 0.02 0.11 0.01 0.01 -0.02 -0.04 0.00 -0.04 23 8 0.13 0.01 -0.11 -0.01 0.01 0.02 -0.04 0.00 -0.04 16 17 18 A A A Frequencies -- 627.5964 761.1167 772.5435 Red. masses -- 6.0769 3.5256 3.6227 Frc consts -- 1.4102 1.2033 1.2739 IR Inten -- 0.2792 19.4142 0.7871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 2 6 0.04 0.02 0.03 0.00 -0.10 -0.01 -0.03 0.01 -0.01 3 6 -0.01 0.02 -0.03 0.09 -0.02 -0.02 -0.03 -0.03 0.01 4 6 0.01 0.02 0.03 0.09 0.02 -0.02 0.03 -0.03 -0.01 5 6 -0.04 0.02 -0.03 0.00 0.10 -0.01 0.03 0.01 0.01 6 1 0.00 -0.11 0.00 -0.24 0.00 0.36 0.00 0.13 0.00 7 1 0.00 0.09 0.00 -0.13 0.00 -0.09 0.00 -0.10 0.00 8 1 0.00 0.03 -0.03 -0.04 -0.07 -0.16 0.15 0.01 0.12 9 1 -0.03 0.01 -0.07 -0.23 0.04 -0.28 0.01 -0.01 0.07 10 1 0.03 0.01 0.07 -0.23 -0.04 -0.28 -0.01 -0.01 -0.07 11 1 0.00 0.03 0.03 -0.04 0.07 -0.16 -0.15 0.01 -0.13 12 6 0.01 -0.04 0.08 0.00 0.06 0.00 0.03 -0.12 0.07 13 6 -0.06 0.30 -0.01 -0.12 0.02 0.13 0.00 0.13 -0.05 14 6 0.06 0.30 0.01 -0.12 -0.02 0.12 0.00 0.13 0.05 15 6 -0.01 -0.04 -0.08 0.00 -0.06 0.00 -0.03 -0.12 -0.07 16 6 -0.03 -0.25 -0.14 0.11 -0.05 -0.14 0.07 0.18 0.07 17 6 0.03 -0.25 0.14 0.12 0.05 -0.14 -0.07 0.18 -0.07 18 1 -0.05 0.39 -0.11 -0.23 0.07 -0.06 0.05 0.31 -0.16 19 1 0.05 0.39 0.11 -0.23 -0.07 -0.06 -0.06 0.31 0.16 20 1 -0.07 -0.22 -0.19 -0.02 -0.09 -0.20 0.30 0.34 0.09 21 1 0.07 -0.22 0.19 -0.02 0.09 -0.20 -0.30 0.34 -0.09 22 8 0.15 -0.06 -0.08 0.00 -0.07 -0.01 -0.02 -0.16 0.01 23 8 -0.15 -0.06 0.08 0.00 0.07 -0.01 0.02 -0.16 -0.01 19 20 21 A A A Frequencies -- 780.5266 795.3821 805.6835 Red. masses -- 2.3159 6.7858 2.3123 Frc consts -- 0.8313 2.5293 0.8844 IR Inten -- 11.6036 0.0368 1.9961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.15 0.00 0.01 0.00 0.00 -0.09 0.00 2 6 0.00 -0.07 -0.04 -0.03 0.01 -0.01 0.08 -0.09 -0.05 3 6 0.08 0.00 0.01 -0.03 -0.02 0.03 0.13 0.11 -0.05 4 6 0.08 0.00 0.01 0.03 -0.02 -0.03 -0.13 0.12 0.05 5 6 0.00 0.07 -0.04 0.03 0.01 0.01 -0.08 -0.08 0.05 6 1 -0.19 0.00 0.28 0.00 0.15 0.00 0.00 -0.18 0.00 7 1 -0.09 0.00 -0.08 0.00 -0.11 0.00 0.00 0.14 0.00 8 1 -0.26 -0.04 -0.36 0.11 0.03 0.05 -0.48 -0.13 -0.30 9 1 -0.23 0.02 -0.28 0.03 0.02 0.14 0.05 0.03 -0.22 10 1 -0.23 -0.02 -0.28 -0.03 0.02 -0.14 -0.05 0.03 0.23 11 1 -0.26 0.04 -0.37 -0.11 0.02 -0.05 0.49 -0.13 0.30 12 6 0.00 -0.04 0.01 0.27 0.10 0.31 0.03 -0.01 0.04 13 6 0.09 -0.01 -0.08 -0.07 -0.09 -0.14 0.00 0.01 -0.02 14 6 0.09 0.01 -0.08 0.07 -0.09 0.14 0.00 0.01 0.02 15 6 0.00 0.04 0.01 -0.27 0.10 -0.31 -0.03 -0.01 -0.04 16 6 -0.11 0.03 0.07 0.08 -0.09 0.12 0.03 0.03 0.01 17 6 -0.11 -0.03 0.07 -0.08 -0.09 -0.12 -0.04 0.03 -0.01 18 1 0.11 -0.06 -0.02 -0.21 -0.15 -0.26 0.00 0.03 -0.05 19 1 0.11 0.06 -0.02 0.21 -0.15 0.26 0.00 0.03 0.05 20 1 -0.14 0.07 0.02 0.13 -0.11 0.16 0.00 0.09 -0.04 21 1 -0.14 -0.07 0.02 -0.13 -0.11 -0.16 -0.01 0.09 0.04 22 8 0.00 0.05 0.00 0.07 0.07 0.07 0.00 -0.01 0.01 23 8 0.00 -0.05 0.00 -0.07 0.07 -0.07 0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 809.9072 845.5997 853.6039 Red. masses -- 1.7043 1.7257 1.4636 Frc consts -- 0.6587 0.7270 0.6283 IR Inten -- 39.6870 4.8707 4.9564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.12 0.00 0.10 0.00 0.02 0.00 0.00 2 6 -0.01 -0.10 0.01 -0.01 0.02 0.08 0.00 0.03 0.00 3 6 0.00 -0.03 -0.10 -0.04 -0.08 0.10 0.00 0.00 0.02 4 6 0.01 0.02 -0.10 0.04 -0.08 -0.10 0.00 0.00 0.03 5 6 0.00 0.10 0.01 0.01 0.02 -0.08 0.00 -0.03 0.01 6 1 -0.06 0.00 0.12 0.00 -0.13 0.00 -0.02 0.00 0.02 7 1 -0.07 0.00 0.08 0.00 0.07 0.00 0.00 0.00 -0.03 8 1 0.33 -0.09 0.20 -0.41 0.07 -0.45 0.08 0.03 0.08 9 1 0.30 0.14 0.38 -0.21 -0.02 -0.01 -0.08 -0.05 -0.10 10 1 0.30 -0.14 0.37 0.21 -0.02 0.00 -0.08 0.05 -0.10 11 1 0.32 0.09 0.20 0.41 0.07 0.45 0.07 -0.03 0.07 12 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.05 0.01 0.08 13 6 0.02 0.00 -0.02 0.02 0.00 -0.01 -0.06 0.00 -0.07 14 6 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.06 0.00 -0.07 15 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.05 -0.01 0.08 16 6 -0.03 -0.01 0.00 0.03 0.02 -0.01 0.02 -0.01 -0.02 17 6 -0.03 0.01 0.00 -0.03 0.02 0.01 0.02 0.01 -0.02 18 1 0.04 -0.01 0.01 0.03 0.03 -0.03 0.29 0.00 0.41 19 1 0.04 0.01 0.01 -0.03 0.03 0.03 0.29 0.00 0.41 20 1 -0.18 0.02 -0.11 -0.10 0.09 -0.13 -0.34 0.06 -0.28 21 1 -0.18 -0.02 -0.11 0.10 0.09 0.13 -0.34 -0.06 -0.28 22 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 23 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 25 26 27 A A A Frequencies -- 898.2723 917.0448 932.2974 Red. masses -- 1.3993 1.7268 2.5637 Frc consts -- 0.6652 0.8556 1.3129 IR Inten -- 37.3765 4.4812 19.4816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.09 0.00 0.12 0.00 0.00 0.00 2 6 0.01 -0.05 -0.01 0.01 0.13 -0.03 -0.01 -0.02 -0.03 3 6 -0.02 0.01 -0.03 -0.07 0.00 -0.02 -0.02 0.01 -0.04 4 6 -0.02 -0.01 -0.03 -0.06 0.00 -0.02 0.02 0.01 0.04 5 6 0.01 0.04 -0.01 0.01 -0.13 -0.03 0.01 -0.02 0.03 6 1 0.08 0.00 -0.06 -0.28 0.00 0.39 0.00 0.15 0.00 7 1 0.00 0.00 0.12 -0.06 0.00 -0.29 0.00 -0.02 0.00 8 1 -0.20 -0.03 -0.25 -0.09 0.18 -0.31 0.10 -0.02 0.08 9 1 0.10 0.10 0.18 0.31 -0.12 0.24 0.17 0.03 0.18 10 1 0.10 -0.10 0.18 0.31 0.12 0.24 -0.18 0.02 -0.18 11 1 -0.20 0.03 -0.25 -0.09 -0.18 -0.31 -0.10 -0.02 -0.08 12 6 0.06 0.02 0.07 0.00 0.00 -0.01 -0.01 0.00 -0.02 13 6 -0.05 0.00 -0.03 0.00 0.00 0.01 0.14 -0.04 -0.09 14 6 -0.05 0.00 -0.03 0.00 0.00 0.01 -0.14 -0.04 0.09 15 6 0.06 -0.02 0.07 0.00 0.00 -0.01 0.01 0.00 0.02 16 6 0.00 0.02 -0.03 0.01 0.00 0.00 0.16 -0.04 -0.10 17 6 0.00 -0.02 -0.03 0.01 0.00 0.00 -0.16 -0.04 0.10 18 1 0.16 0.02 0.24 -0.02 0.01 -0.03 0.23 0.14 -0.16 19 1 0.16 -0.02 0.24 -0.02 -0.01 -0.03 -0.23 0.14 0.16 20 1 0.37 -0.11 0.29 -0.06 0.03 -0.06 -0.08 0.23 -0.42 21 1 0.37 0.11 0.28 -0.06 -0.03 -0.06 0.08 0.23 0.42 22 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 23 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 28 29 30 A A A Frequencies -- 968.0230 983.7830 984.0871 Red. masses -- 1.3907 1.7128 1.8461 Frc consts -- 0.7678 0.9767 1.0533 IR Inten -- 12.2338 1.5692 1.3475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.14 0.00 0.21 0.00 -0.09 2 6 0.03 -0.02 0.02 0.01 -0.14 0.02 -0.05 -0.09 0.03 3 6 -0.08 0.00 -0.09 -0.02 0.02 0.02 -0.02 0.02 0.01 4 6 0.08 0.00 0.09 0.02 0.02 -0.02 -0.02 -0.02 0.01 5 6 -0.03 -0.02 -0.02 -0.02 -0.14 -0.02 -0.04 0.10 0.03 6 1 0.00 -0.06 0.00 -0.01 0.48 0.01 -0.23 -0.02 0.23 7 1 0.00 0.08 0.00 0.00 0.62 -0.02 0.03 -0.02 -0.59 8 1 -0.17 -0.01 -0.17 0.02 -0.19 0.20 -0.32 -0.19 0.24 9 1 0.40 0.09 0.49 -0.18 0.21 0.06 0.02 0.10 0.13 10 1 -0.40 0.09 -0.49 0.18 0.20 -0.05 0.01 -0.12 0.14 11 1 0.17 -0.01 0.17 -0.05 -0.18 -0.18 -0.32 0.21 0.25 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 13 6 -0.02 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 14 6 0.02 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 16 6 -0.03 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 -0.05 -0.03 0.03 -0.04 -0.02 0.01 0.01 0.00 0.01 19 1 0.05 -0.03 -0.03 0.04 -0.02 -0.01 0.01 0.00 0.01 20 1 -0.05 -0.01 0.02 -0.09 0.01 -0.04 -0.02 -0.03 0.00 21 1 0.05 -0.01 -0.02 0.09 0.01 0.04 -0.02 0.03 -0.01 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1001.6576 1025.2688 1029.7923 Red. masses -- 1.3740 1.2704 1.2827 Frc consts -- 0.8122 0.7868 0.8015 IR Inten -- 0.6638 0.3537 0.1151 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.00 0.01 0.00 0.00 0.02 0.00 2 6 -0.05 0.02 -0.06 0.01 -0.01 0.01 0.01 -0.02 0.02 3 6 0.01 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.01 0.02 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 -0.05 -0.02 -0.06 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 6 1 -0.16 0.00 0.19 0.00 -0.03 0.00 0.00 -0.08 0.00 7 1 -0.03 0.00 -0.18 0.00 0.08 0.00 0.00 0.16 0.00 8 1 0.39 0.04 0.22 -0.03 -0.01 -0.02 -0.06 -0.02 -0.03 9 1 -0.04 -0.15 -0.15 -0.01 0.03 0.03 -0.01 0.04 0.04 10 1 -0.04 0.15 -0.15 0.01 0.02 -0.03 0.02 0.04 -0.04 11 1 0.39 -0.04 0.22 0.03 -0.01 0.02 0.06 -0.02 0.03 12 6 -0.01 0.00 0.04 -0.01 0.00 0.01 -0.02 0.01 0.00 13 6 0.01 -0.01 -0.02 -0.04 -0.01 -0.09 0.07 -0.02 0.01 14 6 0.01 0.01 -0.02 0.04 -0.01 0.09 -0.07 -0.02 -0.01 15 6 -0.01 0.00 0.04 0.01 0.00 -0.01 0.02 0.01 0.00 16 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.03 -0.02 -0.01 -0.06 17 6 -0.04 0.02 -0.03 0.01 0.00 0.03 0.02 -0.01 0.06 18 1 0.02 -0.06 0.04 0.42 0.03 0.48 -0.09 0.05 -0.29 19 1 0.02 0.06 0.04 -0.42 0.03 -0.48 0.09 0.05 0.29 20 1 0.23 -0.24 0.27 0.24 -0.04 0.13 0.51 -0.09 0.31 21 1 0.23 0.24 0.27 -0.24 -0.04 -0.14 -0.51 -0.10 -0.31 22 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 23 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1077.8865 1098.4904 1104.6077 Red. masses -- 1.5495 1.1952 1.2643 Frc consts -- 1.0607 0.8497 0.9089 IR Inten -- 46.3630 0.0696 19.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.02 0.00 0.03 0.00 -0.03 2 6 -0.01 -0.02 -0.04 -0.03 0.03 0.06 0.03 -0.02 -0.04 3 6 -0.02 -0.01 0.03 0.02 -0.03 -0.03 -0.05 0.03 0.05 4 6 -0.02 0.01 0.03 -0.02 -0.03 0.03 -0.05 -0.03 0.05 5 6 -0.01 0.02 -0.04 0.03 0.03 -0.06 0.03 0.02 -0.04 6 1 -0.04 0.00 0.05 0.00 0.40 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.09 0.00 0.01 0.00 0.02 0.00 -0.08 8 1 0.24 0.01 0.00 -0.39 -0.09 0.32 0.28 0.07 -0.24 9 1 -0.10 0.05 0.01 0.20 -0.30 -0.13 -0.30 0.41 0.20 10 1 -0.10 -0.05 0.01 -0.20 -0.30 0.13 -0.30 -0.41 0.20 11 1 0.24 -0.01 0.00 0.38 -0.09 -0.32 0.29 -0.07 -0.24 12 6 0.08 0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 0.01 13 6 -0.05 0.03 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 14 6 -0.05 -0.03 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 15 6 0.08 -0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 0.01 16 6 -0.04 0.06 0.03 0.00 0.00 0.00 0.03 0.00 0.00 17 6 -0.04 -0.06 0.03 0.00 0.00 0.00 0.03 0.00 0.00 18 1 0.13 0.36 -0.08 0.00 0.00 0.00 -0.07 -0.16 0.03 19 1 0.13 -0.36 -0.08 0.00 0.00 0.00 -0.07 0.16 0.03 20 1 0.21 0.44 -0.07 0.02 0.00 0.01 -0.06 -0.06 -0.02 21 1 0.21 -0.44 -0.07 -0.02 0.00 -0.01 -0.06 0.06 -0.02 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1129.0533 1137.0296 1164.7096 Red. masses -- 2.2738 1.1630 1.1332 Frc consts -- 1.7078 0.8859 0.9058 IR Inten -- 0.4839 4.8035 17.1515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.00 -0.06 0.00 0.00 0.00 -0.02 2 6 -0.06 0.13 0.00 0.07 0.00 0.03 0.01 -0.01 0.01 3 6 0.10 0.14 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.01 4 6 0.10 -0.14 -0.07 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 -0.06 -0.13 0.00 -0.07 0.00 -0.03 0.01 0.01 0.01 6 1 -0.06 0.00 0.09 0.00 0.78 0.00 0.02 0.00 -0.03 7 1 -0.02 0.00 0.08 0.00 -0.48 0.00 0.01 0.00 -0.01 8 1 -0.13 0.06 0.31 0.03 0.05 -0.22 0.02 0.02 -0.09 9 1 -0.14 0.53 0.05 -0.10 0.12 0.02 -0.04 0.04 0.03 10 1 -0.14 -0.53 0.05 0.10 0.12 -0.02 -0.04 -0.04 0.03 11 1 -0.13 -0.06 0.31 -0.03 0.05 0.22 0.02 -0.02 -0.09 12 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 16 6 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.05 0.01 17 6 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.05 0.01 18 1 0.05 0.10 -0.03 -0.01 -0.01 0.01 0.22 0.47 -0.17 19 1 0.05 -0.10 -0.03 0.01 -0.01 -0.01 0.22 -0.47 -0.17 20 1 0.05 0.00 0.04 0.05 -0.02 0.03 -0.21 -0.36 0.10 21 1 0.05 0.00 0.04 -0.05 -0.02 -0.03 -0.21 0.36 0.10 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1239.3632 1303.5373 1317.9691 Red. masses -- 2.1096 1.6770 2.7525 Frc consts -- 1.9092 1.6789 2.8170 IR Inten -- 0.7507 1.3475 211.4931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.21 0.00 0.01 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 0.06 -0.01 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 -0.05 0.01 0.04 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.05 0.01 -0.04 0.01 0.00 0.00 5 6 0.01 0.00 0.01 0.00 0.06 0.01 -0.01 0.00 0.01 6 1 0.00 -0.07 0.00 0.00 0.31 0.00 0.02 0.00 -0.02 7 1 0.00 0.04 0.00 0.00 0.84 0.00 0.00 0.00 -0.03 8 1 0.00 0.00 0.02 0.08 0.11 -0.15 0.03 0.02 -0.02 9 1 0.01 -0.01 0.01 0.04 -0.15 -0.03 -0.01 0.01 0.00 10 1 -0.01 -0.01 -0.01 -0.04 -0.15 0.03 -0.01 -0.01 0.00 11 1 0.00 0.00 -0.02 -0.08 0.11 0.15 0.03 -0.02 -0.02 12 6 0.16 0.00 -0.13 0.00 0.00 0.00 0.20 0.01 -0.16 13 6 -0.04 0.03 0.03 0.00 0.00 0.00 -0.06 -0.02 0.04 14 6 0.04 0.03 -0.03 0.00 0.00 0.00 -0.06 0.02 0.04 15 6 -0.16 0.00 0.13 0.00 0.00 0.00 0.20 -0.01 -0.16 16 6 0.04 -0.02 -0.04 0.00 0.00 0.00 -0.07 -0.02 0.05 17 6 -0.04 -0.02 0.04 0.00 0.00 0.00 -0.07 0.02 0.05 18 1 -0.23 -0.35 0.17 0.01 0.01 0.00 -0.24 -0.36 0.18 19 1 0.23 -0.35 -0.17 -0.01 0.01 0.00 -0.24 0.36 0.18 20 1 0.34 0.34 -0.11 -0.02 0.00 -0.01 -0.25 -0.34 0.16 21 1 -0.34 0.34 0.11 0.02 0.00 0.01 -0.24 0.34 0.16 22 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 0.02 23 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 0.02 43 44 45 A A A Frequencies -- 1326.2808 1384.6164 1389.9616 Red. masses -- 1.5941 3.1885 1.5409 Frc consts -- 1.6521 3.6016 1.7540 IR Inten -- 0.4602 18.3777 2.3902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.06 0.00 -0.11 0.00 0.00 0.00 2 6 -0.07 -0.08 0.09 -0.12 0.03 0.18 0.00 0.00 -0.01 3 6 0.00 0.07 -0.01 0.09 -0.13 -0.07 -0.01 0.00 0.00 4 6 0.00 0.07 0.01 0.09 0.13 -0.07 0.00 0.00 0.00 5 6 0.07 -0.08 -0.09 -0.12 -0.03 0.18 0.00 0.00 0.00 6 1 0.00 0.04 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 7 1 0.00 -0.04 0.00 0.07 0.00 -0.11 0.00 0.01 0.00 8 1 0.33 0.09 -0.34 0.20 0.25 -0.45 -0.01 -0.01 0.01 9 1 0.27 -0.36 -0.18 -0.05 0.13 0.03 0.01 -0.01 0.00 10 1 -0.27 -0.36 0.18 -0.05 -0.13 0.03 -0.01 -0.01 0.00 11 1 -0.33 0.09 0.34 0.20 -0.25 -0.44 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.05 -0.04 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.05 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 16 6 0.00 0.00 0.00 -0.04 -0.11 -0.01 0.07 0.07 -0.06 17 6 0.00 0.00 0.00 -0.04 0.11 -0.01 -0.07 0.07 0.06 18 1 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.16 -0.37 0.12 19 1 0.01 -0.01 0.00 0.00 0.01 0.01 0.16 -0.37 -0.12 20 1 0.02 0.00 0.01 0.18 0.17 -0.08 -0.19 -0.49 0.15 21 1 -0.02 0.00 -0.01 0.19 -0.17 -0.08 0.19 -0.49 -0.15 22 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.04 0.00 23 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.04 0.00 46 47 48 A A A Frequencies -- 1402.3976 1464.2527 1493.0109 Red. masses -- 2.2056 3.3740 1.6493 Frc consts -- 2.5558 4.2622 2.1661 IR Inten -- 0.0065 7.6043 14.6716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.04 0.02 0.00 -0.06 2 6 0.00 0.00 -0.01 -0.11 -0.03 0.09 0.01 0.03 -0.02 3 6 -0.01 0.00 0.00 0.04 0.10 -0.03 0.01 -0.13 -0.01 4 6 0.01 0.00 0.00 0.04 -0.10 -0.03 0.01 0.13 -0.01 5 6 0.00 0.00 0.01 -0.11 0.03 0.09 0.01 -0.03 -0.02 6 1 0.00 -0.02 0.00 0.01 0.00 -0.04 -0.50 0.00 0.36 7 1 0.00 0.00 0.00 0.01 0.00 -0.11 0.23 0.00 0.58 8 1 0.00 -0.01 0.01 0.29 0.13 -0.27 -0.12 -0.02 0.11 9 1 0.01 -0.02 0.00 0.18 -0.13 -0.15 -0.14 0.12 0.12 10 1 -0.01 -0.02 0.00 0.18 0.13 -0.15 -0.14 -0.12 0.12 11 1 0.00 -0.01 -0.01 0.29 -0.13 -0.27 -0.12 0.02 0.11 12 6 0.09 0.00 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 13 6 -0.12 -0.07 0.09 0.01 0.03 0.00 0.00 0.01 0.00 14 6 0.12 -0.07 -0.09 0.01 -0.03 0.00 0.00 -0.01 0.00 15 6 -0.09 0.00 0.06 -0.02 0.01 0.00 0.00 0.01 0.00 16 6 0.08 0.05 -0.08 0.06 0.26 -0.01 0.01 0.09 -0.01 17 6 -0.08 0.05 0.08 0.06 -0.26 -0.01 0.01 -0.09 -0.01 18 1 0.17 0.51 -0.14 0.00 0.02 0.00 -0.01 0.00 0.01 19 1 -0.17 0.51 0.14 0.00 -0.02 0.00 -0.01 0.00 0.01 20 1 -0.06 -0.34 0.10 -0.27 -0.22 0.14 -0.07 -0.07 0.06 21 1 0.06 -0.34 -0.10 -0.27 0.22 0.14 -0.07 0.07 0.06 22 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 23 8 -0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1508.3164 1510.1471 1672.2616 Red. masses -- 1.6908 3.1731 7.8819 Frc consts -- 2.2664 4.2636 12.9864 IR Inten -- 2.7040 15.2439 28.5788 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.01 0.14 -0.04 -0.12 0.01 0.00 0.00 3 6 -0.02 0.14 0.01 -0.18 0.09 0.14 0.00 0.01 0.00 4 6 -0.02 -0.13 0.01 0.18 0.09 -0.14 0.00 -0.01 0.00 5 6 -0.01 0.05 0.01 -0.14 -0.04 0.12 0.01 0.00 0.00 6 1 -0.48 0.00 0.32 0.00 -0.08 0.00 -0.01 0.00 0.00 7 1 0.25 0.00 0.60 0.00 -0.33 0.00 0.01 0.00 0.03 8 1 0.13 0.00 -0.12 -0.12 -0.18 0.15 -0.01 0.00 -0.01 9 1 0.15 -0.14 -0.11 0.14 -0.50 -0.10 0.01 0.00 0.00 10 1 0.15 0.14 -0.11 -0.14 -0.50 0.10 0.01 0.00 0.00 11 1 0.13 0.00 -0.12 0.11 -0.18 -0.14 -0.01 0.00 -0.01 12 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.10 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.52 -0.04 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.52 -0.04 15 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.10 0.00 16 6 -0.01 -0.08 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 17 6 -0.01 0.08 0.01 0.02 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 -0.11 0.26 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 0.11 0.26 20 1 0.05 0.05 -0.05 0.02 0.02 0.01 0.03 0.01 -0.02 21 1 0.05 -0.05 -0.05 -0.02 0.02 -0.01 0.03 -0.01 -0.02 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.13 0.02 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.12 0.02 52 53 54 A A A Frequencies -- 1740.9116 1741.1488 3021.3715 Red. masses -- 10.7311 9.9418 1.0729 Frc consts -- 19.1624 17.7576 5.7708 IR Inten -- 368.6279 90.8301 12.6106 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 -0.04 0.00 -0.07 2 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.02 0.00 -0.01 0.01 0.01 0.60 0.00 0.78 7 1 0.00 -0.01 0.00 0.01 0.00 0.02 -0.13 0.00 0.02 8 1 -0.03 -0.01 -0.01 -0.05 0.00 -0.02 0.01 -0.01 -0.01 9 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.05 -0.01 0.02 -0.03 -0.01 -0.02 0.01 0.01 -0.01 12 6 -0.03 0.38 -0.03 -0.06 0.60 -0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 -0.01 -0.18 0.02 0.00 0.00 0.00 14 6 0.00 -0.09 -0.01 -0.01 0.15 0.01 0.00 0.00 0.00 15 6 0.06 0.63 0.04 -0.04 -0.35 -0.02 0.00 0.00 0.00 16 6 -0.01 -0.08 0.01 0.02 0.06 0.00 0.00 0.00 0.00 17 6 0.00 -0.04 -0.01 0.02 -0.09 -0.01 0.00 0.00 0.00 18 1 0.05 0.12 -0.04 0.18 0.23 -0.15 0.00 0.00 0.00 19 1 -0.13 0.22 0.11 0.13 -0.15 -0.12 0.00 0.00 0.00 20 1 0.12 0.22 -0.08 -0.08 -0.13 0.04 0.00 0.00 0.00 21 1 -0.07 0.13 0.05 -0.13 0.21 0.08 0.00 0.00 0.00 22 8 -0.04 -0.40 -0.03 0.02 0.21 0.01 0.00 0.00 0.00 23 8 0.02 -0.25 0.02 0.03 -0.37 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3165.4808 3192.0925 3210.5688 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4289 6.5245 6.6707 IR Inten -- 4.0023 3.0117 12.1590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.94 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 0.03 0.03 -0.04 0.04 0.03 14 6 0.00 0.00 0.00 0.04 0.03 -0.03 -0.04 -0.04 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 0.48 -0.37 -0.35 0.48 -0.38 -0.35 19 1 0.00 0.00 0.00 -0.48 -0.37 0.35 0.48 0.38 -0.35 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 -0.04 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.0217 3216.1688 3226.2967 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6219 6.6237 6.6999 IR Inten -- 3.3312 1.2060 4.1759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.03 0.03 -0.03 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 -0.03 0.03 0.03 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 8 1 0.00 -0.02 0.00 -0.05 0.27 0.06 0.03 -0.19 -0.04 9 1 0.02 0.02 -0.01 -0.38 -0.37 0.37 0.11 0.11 -0.11 10 1 -0.02 0.02 0.01 0.38 -0.37 -0.37 0.11 -0.11 -0.11 11 1 0.00 -0.02 0.00 0.05 0.27 -0.06 0.03 0.19 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.02 0.03 0.04 17 6 -0.03 -0.03 0.05 0.00 0.00 0.00 -0.02 -0.03 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 20 1 -0.31 0.34 0.52 -0.02 0.02 0.02 0.29 -0.33 -0.49 21 1 0.32 0.35 -0.53 0.02 0.02 -0.02 0.28 0.32 -0.48 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3228.0686 3237.0075 3243.7829 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7053 6.7613 6.8412 IR Inten -- 3.9999 5.7578 5.8090 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 -0.01 0.01 -0.05 -0.01 0.01 -0.04 -0.01 3 6 0.02 0.03 -0.02 -0.02 -0.01 0.02 -0.03 -0.03 0.03 4 6 0.02 -0.03 -0.02 0.02 -0.01 -0.02 -0.03 0.03 0.03 5 6 0.01 0.04 -0.01 -0.01 -0.05 0.01 0.01 0.04 -0.01 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 0.02 8 1 -0.08 0.45 0.11 -0.11 0.62 0.15 -0.09 0.46 0.11 9 1 -0.26 -0.26 0.25 0.17 0.17 -0.17 0.29 0.29 -0.29 10 1 -0.26 0.27 0.26 -0.16 0.16 0.16 0.30 -0.29 -0.29 11 1 -0.08 -0.44 0.10 0.11 0.62 -0.15 -0.09 -0.47 0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.14 -0.21 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.12 0.14 -0.20 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.703972035.001223050.87023 X 0.99985 -0.00002 -0.01723 Y 0.00002 1.00000 0.00000 Z 0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12396 0.88685 0.59155 1 imaginary frequencies ignored. Zero-point vibrational energy 475732.0 (Joules/Mol) 113.70268 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.29 140.80 174.60 226.40 257.73 (Kelvin) 367.96 400.15 599.53 641.36 644.92 683.55 684.54 810.24 848.10 902.97 1095.08 1111.52 1123.00 1144.38 1159.20 1165.27 1216.63 1228.14 1292.41 1319.42 1341.37 1392.77 1415.44 1415.88 1441.16 1475.13 1481.64 1550.84 1580.48 1589.28 1624.45 1635.93 1675.76 1783.16 1875.50 1896.26 1908.22 1992.15 1999.84 2017.73 2106.73 2148.11 2170.13 2172.76 2406.01 2504.78 2505.12 4347.07 4554.42 4592.70 4619.29 4624.25 4627.34 4641.92 4644.46 4657.33 4667.07 Zero-point correction= 0.181197 (Hartree/Particle) Thermal correction to Energy= 0.191428 Thermal correction to Enthalpy= 0.192372 Thermal correction to Gibbs Free Energy= 0.145229 Sum of electronic and zero-point Energies= -575.345338 Sum of electronic and thermal Energies= -575.335107 Sum of electronic and thermal Enthalpies= -575.334163 Sum of electronic and thermal Free Energies= -575.381306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.123 40.773 99.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.678 Vibrational 118.345 34.812 27.172 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.496 Vibration 3 0.609 1.931 3.079 Vibration 4 0.621 1.894 2.581 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.723 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158268D-66 -66.800608 -153.814084 Total V=0 0.349894D+17 16.543936 38.093821 Vib (Bot) 0.155126D-80 -80.809315 -186.070324 Vib (Bot) 1 0.259270D+01 0.413753 0.952701 Vib (Bot) 2 0.209799D+01 0.321804 0.740982 Vib (Bot) 3 0.168348D+01 0.226207 0.520862 Vib (Bot) 4 0.128582D+01 0.109179 0.251394 Vib (Bot) 5 0.112160D+01 0.049839 0.114759 Vib (Bot) 6 0.761062D+00 -0.118580 -0.273040 Vib (Bot) 7 0.691971D+00 -0.159912 -0.368211 Vib (Bot) 8 0.422445D+00 -0.374230 -0.861696 Vib (Bot) 9 0.386017D+00 -0.413394 -0.951875 Vib (Bot) 10 0.383125D+00 -0.416660 -0.959394 Vib (Bot) 11 0.353508D+00 -0.451601 -1.039850 Vib (Bot) 12 0.352790D+00 -0.452483 -1.041881 Vib (Bot) 13 0.275144D+00 -0.560439 -1.290459 Vib (Bot) 14 0.256057D+00 -0.591663 -1.362355 Vib (V=0) 0.342949D+03 2.535229 5.837581 Vib (V=0) 1 0.314047D+01 0.496995 1.144374 Vib (V=0) 2 0.265675D+01 0.424351 0.977105 Vib (V=0) 3 0.225616D+01 0.353370 0.813664 Vib (V=0) 4 0.187961D+01 0.274068 0.631064 Vib (V=0) 5 0.172800D+01 0.237545 0.546967 Vib (V=0) 6 0.141061D+01 0.149408 0.344024 Vib (V=0) 7 0.135371D+01 0.131526 0.302850 Vib (V=0) 8 0.115457D+01 0.062420 0.143727 Vib (V=0) 9 0.113167D+01 0.053720 0.123696 Vib (V=0) 10 0.112991D+01 0.053043 0.122137 Vib (V=0) 11 0.111235D+01 0.046240 0.106471 Vib (V=0) 12 0.111193D+01 0.046078 0.106099 Vib (V=0) 13 0.107071D+01 0.029670 0.068318 Vib (V=0) 14 0.106175D+01 0.026023 0.059920 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113025D+07 6.053173 13.937947 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017428 -0.000004868 0.000023489 2 6 -0.000002780 0.000007868 -0.000049262 3 6 0.000028835 -0.000037233 0.000037491 4 6 0.000000946 0.000034321 0.000002673 5 6 0.000038187 -0.000005098 -0.000051035 6 1 -0.000000990 -0.000002507 -0.000004286 7 1 0.000001362 0.000003137 -0.000002740 8 1 -0.000009993 0.000003358 0.000009627 9 1 0.000002522 0.000000641 -0.000002195 10 1 0.000001779 0.000000243 -0.000002450 11 1 -0.000013040 0.000003137 0.000016393 12 6 -0.000001133 0.000007322 -0.000023427 13 6 -0.000000682 0.000000025 0.000001918 14 6 0.000000194 0.000002180 -0.000000728 15 6 0.000021365 0.000003624 -0.000004043 16 6 -0.000049016 -0.000053744 0.000026993 17 6 -0.000015548 0.000037207 0.000023428 18 1 -0.000000963 0.000000294 0.000001945 19 1 -0.000000864 0.000000113 0.000001647 20 1 0.000005632 0.000002095 -0.000007706 21 1 0.000013783 0.000003644 0.000000033 22 8 -0.000003030 -0.000006153 0.000000697 23 8 0.000000861 0.000000394 0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053744 RMS 0.000018115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039975 RMS 0.000006657 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 --- -0.02480 0.00308 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01422 0.01521 0.01724 Eigenvalues --- 0.01945 0.02129 0.02200 0.02643 0.02790 Eigenvalues --- 0.02946 0.03348 0.03601 0.03700 0.04164 Eigenvalues --- 0.04239 0.04671 0.04956 0.05046 0.05361 Eigenvalues --- 0.06543 0.06647 0.07106 0.08126 0.08670 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14487 Eigenvalues --- 0.15471 0.15729 0.17592 0.20472 0.21771 Eigenvalues --- 0.22861 0.24840 0.26070 0.28555 0.30507 Eigenvalues --- 0.30608 0.31474 0.32591 0.33664 0.35538 Eigenvalues --- 0.36169 0.36237 0.36551 0.36619 0.36630 Eigenvalues --- 0.36808 0.36839 0.36969 0.39294 0.43811 Eigenvalues --- 0.55822 0.80945 0.81116 Eigenvectors required to have negative eigenvalues: R7 R13 D82 D84 D10 1 -0.57813 -0.57771 0.14335 -0.14326 0.14235 D1 D62 D76 R23 D4 1 -0.14235 -0.11130 0.11113 0.10959 -0.10492 Angle between quadratic step and forces= 78.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025071 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85158 0.00000 0.00000 -0.00005 -0.00005 2.85153 R2 2.85147 0.00000 0.00000 0.00007 0.00007 2.85154 R3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08355 R4 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R5 2.65710 -0.00004 0.00000 -0.00027 -0.00027 2.65684 R6 2.04956 0.00000 0.00000 -0.00001 -0.00001 2.04955 R7 4.20517 -0.00001 0.00000 0.00180 0.00180 4.20696 R8 2.64404 0.00002 0.00000 0.00017 0.00017 2.64421 R9 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R10 2.65691 -0.00001 0.00000 -0.00008 -0.00008 2.65684 R11 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R12 2.04953 0.00000 0.00000 0.00002 0.00002 2.04955 R13 4.20755 -0.00002 0.00000 -0.00059 -0.00059 4.20696 R14 2.81736 0.00000 0.00000 0.00003 0.00003 2.81739 R15 2.80140 -0.00001 0.00000 -0.00014 -0.00014 2.80125 R16 2.32033 0.00000 0.00000 0.00002 0.00002 2.32035 R17 2.53957 -0.00001 0.00000 0.00000 0.00000 2.53957 R18 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R19 2.81743 -0.00001 0.00000 -0.00004 -0.00004 2.81739 R20 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R21 2.80110 0.00001 0.00000 0.00015 0.00015 2.80125 R22 2.32038 -0.00001 0.00000 -0.00003 -0.00003 2.32035 R23 2.66725 -0.00004 0.00000 -0.00025 -0.00025 2.66701 R24 2.04816 0.00000 0.00000 0.00002 0.00002 2.04818 R25 2.04820 -0.00001 0.00000 -0.00002 -0.00002 2.04818 A1 1.74403 0.00000 0.00000 0.00004 0.00004 1.74407 A2 1.88551 0.00000 0.00000 -0.00002 -0.00002 1.88550 A3 2.03130 0.00000 0.00000 0.00001 0.00001 2.03130 A4 1.88553 0.00000 0.00000 -0.00003 -0.00003 1.88550 A5 2.03134 0.00000 0.00000 -0.00004 -0.00004 2.03130 A6 1.87689 0.00000 0.00000 0.00003 0.00003 1.87692 A7 1.85754 0.00000 0.00000 0.00008 0.00008 1.85762 A8 2.15858 0.00000 0.00000 0.00000 0.00000 2.15857 A9 1.59650 0.00000 0.00000 -0.00032 -0.00032 1.59618 A10 2.17508 0.00000 0.00000 0.00009 0.00009 2.17517 A11 1.70852 0.00000 0.00000 -0.00030 -0.00030 1.70822 A12 1.78834 0.00001 0.00000 0.00018 0.00018 1.78852 A13 1.90085 0.00001 0.00000 0.00004 0.00004 1.90088 A14 2.18445 0.00000 0.00000 0.00002 0.00002 2.18447 A15 2.18951 0.00000 0.00000 -0.00005 -0.00005 2.18946 A16 1.90090 -0.00001 0.00000 -0.00002 -0.00002 1.90088 A17 2.18948 0.00000 0.00000 -0.00002 -0.00002 2.18946 A18 2.18444 0.00000 0.00000 0.00003 0.00003 2.18447 A19 1.85765 0.00000 0.00000 -0.00002 -0.00002 1.85762 A20 2.15871 0.00000 0.00000 -0.00014 -0.00014 2.15857 A21 1.59596 0.00000 0.00000 0.00022 0.00022 1.59618 A22 2.17525 0.00000 0.00000 -0.00008 -0.00008 2.17517 A23 1.70817 0.00000 0.00000 0.00006 0.00006 1.70823 A24 1.78828 0.00001 0.00000 0.00024 0.00024 1.78853 A25 2.04590 0.00001 0.00000 -0.00001 -0.00001 2.04589 A26 2.09775 0.00000 0.00000 -0.00004 -0.00004 2.09771 A27 2.13941 0.00000 0.00000 0.00004 0.00004 2.13945 A28 2.12753 0.00000 0.00000 -0.00002 -0.00002 2.12751 A29 2.01721 0.00000 0.00000 0.00001 0.00001 2.01722 A30 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A31 2.12757 -0.00001 0.00000 -0.00006 -0.00006 2.12751 A32 2.13797 0.00000 0.00000 0.00003 0.00003 2.13800 A33 2.01719 0.00000 0.00000 0.00003 0.00003 2.01722 A34 2.04588 0.00000 0.00000 0.00002 0.00002 2.04589 A35 2.09766 0.00000 0.00000 0.00005 0.00005 2.09771 A36 2.13952 0.00000 0.00000 -0.00007 -0.00007 2.13945 A37 1.72681 0.00000 0.00000 0.00007 0.00007 1.72687 A38 1.77388 0.00001 0.00000 0.00030 0.00030 1.77418 A39 1.62974 0.00000 0.00000 0.00005 0.00005 1.62979 A40 2.10454 0.00000 0.00000 -0.00007 -0.00007 2.10447 A41 1.98041 0.00000 0.00000 -0.00013 -0.00013 1.98028 A42 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A43 1.72682 0.00000 0.00000 0.00005 0.00005 1.72687 A44 1.77446 0.00000 0.00000 -0.00028 -0.00028 1.77418 A45 1.62998 0.00000 0.00000 -0.00019 -0.00019 1.62979 A46 2.10438 0.00000 0.00000 0.00009 0.00009 2.10447 A47 1.98025 0.00000 0.00000 0.00002 0.00002 1.98028 A48 2.09593 0.00000 0.00000 0.00008 0.00008 2.09602 D1 -0.50266 -0.00001 0.00000 0.00020 0.00020 -0.50246 D2 3.07050 0.00000 0.00000 -0.00020 -0.00020 3.07031 D3 1.21948 -0.00001 0.00000 -0.00020 -0.00020 1.21928 D4 1.46601 0.00000 0.00000 0.00018 0.00018 1.46619 D5 -1.24401 0.00000 0.00000 -0.00022 -0.00022 -1.24423 D6 -3.09504 -0.00001 0.00000 -0.00022 -0.00022 -3.09526 D7 -2.70508 0.00000 0.00000 0.00021 0.00021 -2.70487 D8 0.86808 0.00001 0.00000 -0.00018 -0.00018 0.86789 D9 -0.98295 0.00000 0.00000 -0.00019 -0.00019 -0.98314 D10 0.50259 0.00000 0.00000 -0.00013 -0.00013 0.50246 D11 -3.06963 0.00000 0.00000 -0.00068 -0.00068 -3.07031 D12 -1.21902 0.00001 0.00000 -0.00026 -0.00026 -1.21928 D13 -1.46607 0.00000 0.00000 -0.00012 -0.00012 -1.46619 D14 1.24490 0.00000 0.00000 -0.00067 -0.00067 1.24422 D15 3.09550 0.00001 0.00000 -0.00025 -0.00025 3.09525 D16 2.70498 0.00000 0.00000 -0.00011 -0.00011 2.70487 D17 -0.86723 -0.00001 0.00000 -0.00066 -0.00066 -0.86790 D18 0.98337 0.00001 0.00000 -0.00024 -0.00024 0.98313 D19 0.33385 0.00000 0.00000 -0.00023 -0.00023 0.33362 D20 -2.94050 0.00000 0.00000 -0.00019 -0.00019 -2.94069 D21 3.03868 0.00000 0.00000 0.00015 0.00015 3.03882 D22 -0.23567 0.00000 0.00000 0.00018 0.00018 -0.23549 D23 -1.30492 0.00001 0.00000 0.00018 0.00018 -1.30474 D24 1.70392 0.00000 0.00000 0.00022 0.00022 1.70414 D25 1.49853 0.00000 0.00000 0.00006 0.00006 1.49860 D26 -0.66451 0.00000 0.00000 0.00004 0.00004 -0.66447 D27 -2.78807 0.00000 0.00000 0.00006 0.00006 -2.78802 D28 -2.92047 0.00000 0.00000 0.00008 0.00008 -2.92039 D29 1.19967 0.00000 0.00000 0.00005 0.00005 1.19972 D30 -0.92389 0.00000 0.00000 0.00007 0.00007 -0.92382 D31 -0.68336 0.00000 0.00000 0.00013 0.00013 -0.68324 D32 -2.84641 0.00000 0.00000 0.00010 0.00010 -2.84631 D33 1.31321 0.00000 0.00000 0.00012 0.00012 1.31333 D34 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D35 3.00832 0.00000 0.00000 0.00008 0.00008 3.00840 D36 -3.00852 0.00000 0.00000 0.00012 0.00012 -3.00840 D37 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D38 -0.33362 0.00000 0.00000 0.00000 0.00000 -0.33362 D39 -3.03939 0.00001 0.00000 0.00057 0.00057 -3.03882 D40 1.30449 0.00000 0.00000 0.00025 0.00025 1.30474 D41 2.94061 0.00000 0.00000 0.00008 0.00008 2.94069 D42 0.23484 0.00001 0.00000 0.00065 0.00065 0.23549 D43 -1.70446 0.00000 0.00000 0.00033 0.00033 -1.70414 D44 -1.49857 0.00000 0.00000 -0.00003 -0.00003 -1.49860 D45 0.66446 0.00000 0.00000 0.00002 0.00002 0.66447 D46 2.78793 0.00000 0.00000 0.00009 0.00009 2.78802 D47 2.92043 0.00000 0.00000 -0.00004 -0.00004 2.92040 D48 -1.19972 0.00000 0.00000 0.00000 0.00000 -1.19972 D49 0.92375 0.00000 0.00000 0.00007 0.00007 0.92382 D50 0.68330 0.00000 0.00000 -0.00006 -0.00006 0.68324 D51 2.84633 0.00000 0.00000 -0.00002 -0.00002 2.84631 D52 -1.31339 0.00000 0.00000 0.00005 0.00005 -1.31333 D53 -0.10978 0.00000 0.00000 -0.00021 -0.00021 -0.10999 D54 3.06323 0.00000 0.00000 -0.00015 -0.00015 3.06307 D55 3.01524 0.00000 0.00000 -0.00028 -0.00028 3.01496 D56 -0.09495 0.00000 0.00000 -0.00022 -0.00022 -0.09516 D57 -1.79942 0.00000 0.00000 0.00027 0.00027 -1.79914 D58 0.10845 0.00000 0.00000 0.00001 0.00001 0.10846 D59 2.77904 0.00000 0.00000 0.00046 0.00046 2.77950 D60 1.35918 0.00000 0.00000 0.00034 0.00034 1.35952 D61 -3.01614 0.00000 0.00000 0.00008 0.00008 -3.01606 D62 -0.34555 0.00000 0.00000 0.00053 0.00053 -0.34502 D63 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D64 -3.10800 0.00000 0.00000 0.00006 0.00006 -3.10794 D65 3.10791 0.00000 0.00000 0.00003 0.00003 3.10794 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.10977 0.00000 0.00000 0.00022 0.00022 0.10999 D68 -3.01510 0.00000 0.00000 0.00015 0.00015 -3.01496 D69 -3.06332 0.00000 0.00000 0.00025 0.00025 -3.06307 D70 0.09499 0.00000 0.00000 0.00018 0.00018 0.09516 D71 1.79919 0.00001 0.00000 -0.00004 -0.00004 1.79914 D72 -0.10803 0.00000 0.00000 -0.00043 -0.00043 -0.10846 D73 -2.77951 0.00000 0.00000 0.00002 0.00002 -2.77949 D74 -1.35956 0.00001 0.00000 0.00004 0.00004 -1.35952 D75 3.01641 0.00000 0.00000 -0.00035 -0.00035 3.01606 D76 0.34493 0.00000 0.00000 0.00010 0.00010 0.34503 D77 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D78 -1.88205 0.00000 0.00000 0.00005 0.00005 -1.88200 D79 1.76144 0.00000 0.00000 -0.00041 -0.00041 1.76103 D80 1.88178 0.00001 0.00000 0.00022 0.00022 1.88200 D81 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D82 -2.64000 0.00001 0.00000 -0.00016 -0.00016 -2.64015 D83 -1.76075 0.00000 0.00000 -0.00029 -0.00029 -1.76103 D84 2.64035 -0.00001 0.00000 -0.00020 -0.00020 2.64015 D85 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.658490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1026 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4061 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,17) 2.2253 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0849 -DE/DX = 0.0 ! ! R10 R(4,5) 1.406 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0849 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0846 -DE/DX = 0.0 ! ! R13 R(5,16) 2.2265 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4909 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4824 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2279 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3439 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0872 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4909 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0872 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4823 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2279 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4114 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0838 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,5) 99.9255 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.0319 -DE/DX = 0.0 ! ! A3 A(2,1,7) 116.3847 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.0327 -DE/DX = 0.0 ! ! A5 A(5,1,7) 116.3873 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.5381 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.4293 -DE/DX = 0.0 ! ! A8 A(1,2,8) 123.6773 -DE/DX = 0.0 ! ! A9 A(1,2,17) 91.4726 -DE/DX = 0.0 ! ! A10 A(3,2,8) 124.6231 -DE/DX = 0.0 ! ! A11 A(3,2,17) 97.891 -DE/DX = 0.0 ! ! A12 A(8,2,17) 102.4644 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9104 -DE/DX = 0.0 ! ! A14 A(2,3,9) 125.1596 -DE/DX = 0.0 ! ! A15 A(4,3,9) 125.4499 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9137 -DE/DX = 0.0 ! ! A17 A(3,4,10) 125.4479 -DE/DX = 0.0 ! ! A18 A(5,4,10) 125.1592 -DE/DX = 0.0 ! ! A19 A(1,5,4) 106.4353 -DE/DX = 0.0 ! ! A20 A(1,5,11) 123.6849 -DE/DX = 0.0 ! ! A21 A(1,5,16) 91.4418 -DE/DX = 0.0 ! ! A22 A(4,5,11) 124.6329 -DE/DX = 0.0 ! ! A23 A(4,5,16) 97.8707 -DE/DX = 0.0 ! ! A24 A(11,5,16) 102.4611 -DE/DX = 0.0 ! ! A25 A(13,12,17) 117.2214 -DE/DX = 0.0 ! ! A26 A(13,12,23) 120.192 -DE/DX = 0.0 ! ! A27 A(17,12,23) 122.5794 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.8984 -DE/DX = 0.0 ! ! A29 A(12,13,18) 115.5776 -DE/DX = 0.0 ! ! A30 A(14,13,18) 122.4983 -DE/DX = 0.0 ! ! A31 A(13,14,15) 121.901 -DE/DX = 0.0 ! ! A32 A(13,14,19) 122.4966 -DE/DX = 0.0 ! ! A33 A(15,14,19) 115.5765 -DE/DX = 0.0 ! ! A34 A(14,15,16) 117.2201 -DE/DX = 0.0 ! ! A35 A(14,15,22) 120.1869 -DE/DX = 0.0 ! ! A36 A(16,15,22) 122.5857 -DE/DX = 0.0 ! ! A37 A(5,16,15) 98.9387 -DE/DX = 0.0 ! ! A38 A(5,16,17) 101.6359 -DE/DX = 0.0 ! ! A39 A(5,16,20) 93.3769 -DE/DX = 0.0 ! ! A40 A(15,16,17) 120.5814 -DE/DX = 0.0 ! ! A41 A(15,16,20) 113.469 -DE/DX = 0.0 ! ! A42 A(17,16,20) 120.093 -DE/DX = 0.0 ! ! A43 A(2,17,12) 98.9394 -DE/DX = 0.0 ! ! A44 A(2,17,16) 101.669 -DE/DX = 0.0 ! ! A45 A(2,17,21) 93.3908 -DE/DX = 0.0 ! ! A46 A(12,17,16) 120.5718 -DE/DX = 0.0 ! ! A47 A(12,17,21) 113.4602 -DE/DX = 0.0 ! ! A48 A(16,17,21) 120.0882 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -28.8002 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 175.9269 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) 69.8708 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 83.9963 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) -71.2766 -DE/DX = 0.0 ! ! D6 D(6,1,2,17) -177.3326 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) -154.9899 -DE/DX = 0.0 ! ! D8 D(7,1,2,8) 49.7372 -DE/DX = 0.0 ! ! D9 D(7,1,2,17) -56.3188 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 28.7963 -DE/DX = 0.0 ! ! D11 D(2,1,5,11) -175.8768 -DE/DX = 0.0 ! ! D12 D(2,1,5,16) -69.8447 -DE/DX = 0.0 ! ! D13 D(6,1,5,4) -83.9997 -DE/DX = 0.0 ! ! D14 D(6,1,5,11) 71.3273 -DE/DX = 0.0 ! ! D15 D(6,1,5,16) 177.3594 -DE/DX = 0.0 ! ! D16 D(7,1,5,4) 154.9842 -DE/DX = 0.0 ! ! D17 D(7,1,5,11) -49.6888 -DE/DX = 0.0 ! ! D18 D(7,1,5,16) 56.3432 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 19.128 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -168.4782 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 174.1034 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -13.5028 -DE/DX = 0.0 ! ! D23 D(17,2,3,4) -74.7665 -DE/DX = 0.0 ! ! D24 D(17,2,3,9) 97.6273 -DE/DX = 0.0 ! ! D25 D(1,2,17,12) 85.8596 -DE/DX = 0.0 ! ! D26 D(1,2,17,16) -38.0735 -DE/DX = 0.0 ! ! D27 D(1,2,17,21) -159.7449 -DE/DX = 0.0 ! ! D28 D(3,2,17,12) -167.3307 -DE/DX = 0.0 ! ! D29 D(3,2,17,16) 68.7362 -DE/DX = 0.0 ! ! D30 D(3,2,17,21) -52.9352 -DE/DX = 0.0 ! ! D31 D(8,2,17,12) -39.1539 -DE/DX = 0.0 ! ! D32 D(8,2,17,16) -163.087 -DE/DX = 0.0 ! ! D33 D(8,2,17,21) 75.2416 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -0.0092 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 172.364 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -172.3754 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -0.0022 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -19.1148 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -174.1443 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) 74.7419 -DE/DX = 0.0 ! ! D41 D(10,4,5,1) 168.4847 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 13.4552 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) -97.6586 -DE/DX = 0.0 ! ! D44 D(1,5,16,15) -85.8618 -DE/DX = 0.0 ! ! D45 D(1,5,16,17) 38.0705 -DE/DX = 0.0 ! ! D46 D(1,5,16,20) 159.7365 -DE/DX = 0.0 ! ! D47 D(4,5,16,15) 167.3286 -DE/DX = 0.0 ! ! D48 D(4,5,16,17) -68.7391 -DE/DX = 0.0 ! ! D49 D(4,5,16,20) 52.9269 -DE/DX = 0.0 ! ! D50 D(11,5,16,15) 39.1502 -DE/DX = 0.0 ! ! D51 D(11,5,16,17) 163.0825 -DE/DX = 0.0 ! ! D52 D(11,5,16,20) -75.2515 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) -6.2897 -DE/DX = 0.0 ! ! D54 D(17,12,13,18) 175.5099 -DE/DX = 0.0 ! ! D55 D(23,12,13,14) 172.7604 -DE/DX = 0.0 ! ! D56 D(23,12,13,18) -5.44 -DE/DX = 0.0 ! ! D57 D(13,12,17,2) -103.099 -DE/DX = 0.0 ! ! D58 D(13,12,17,16) 6.2136 -DE/DX = 0.0 ! ! D59 D(13,12,17,21) 159.2271 -DE/DX = 0.0 ! ! D60 D(23,12,17,2) 77.8754 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) -172.812 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -19.7985 -DE/DX = 0.0 ! ! D63 D(12,13,14,15) -0.0053 -DE/DX = 0.0 ! ! D64 D(12,13,14,19) -178.0751 -DE/DX = 0.0 ! ! D65 D(18,13,14,15) 178.07 -DE/DX = 0.0 ! ! D66 D(18,13,14,19) 0.0002 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 6.2893 -DE/DX = 0.0 ! ! D68 D(13,14,15,22) -172.7528 -DE/DX = 0.0 ! ! D69 D(19,14,15,16) -175.5156 -DE/DX = 0.0 ! ! D70 D(19,14,15,22) 5.4424 -DE/DX = 0.0 ! ! D71 D(14,15,16,5) 103.0857 -DE/DX = 0.0 ! ! D72 D(14,15,16,17) -6.1897 -DE/DX = 0.0 ! ! D73 D(14,15,16,20) -159.2542 -DE/DX = 0.0 ! ! D74 D(22,15,16,5) -77.897 -DE/DX = 0.0 ! ! D75 D(22,15,16,17) 172.8276 -DE/DX = 0.0 ! ! D76 D(22,15,16,20) 19.763 -DE/DX = 0.0 ! ! D77 D(5,16,17,2) 0.002 -DE/DX = 0.0 ! ! D78 D(5,16,17,12) -107.8336 -DE/DX = 0.0 ! ! D79 D(5,16,17,21) 100.9233 -DE/DX = 0.0 ! ! D80 D(15,16,17,2) 107.818 -DE/DX = 0.0 ! ! D81 D(15,16,17,12) -0.0177 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) -151.2607 -DE/DX = 0.0 ! ! D83 D(20,16,17,2) -100.8834 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 151.281 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d)|C11H10O2|CAB14|15- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.1494567528,0.0010553431,1.38 93111316|C,-1.5468314323,-1.154503706,0.5039689888|C,-2.6147447493,-0. 6989211472,-0.289162685|C,-2.6145813911,0.7002454738,-0.2895814844|C,- 1.5467850091,1.1560972349,0.5033762742|H,-1.8141070734,0.0012935835,2. 2690339775|H,-0.1225562361,0.0011120253,1.7536368394|H,-1.3645685264,- 2.1940343765,0.7539089374|H,-3.2481188882,-1.3282789159,-0.9054494035| H,-3.2478011798,1.3293504656,-0.9062857271|H,-1.3638587263,2.195746227 4,0.7522609688|C,1.19298128,-1.4602881433,-0.2540595648|C,2.1920365574 ,-0.6723307055,0.5229449216|C,2.1924610213,0.6715536456,0.5221341382|C 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 15 minutes 41.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 17:18:41 2016.