Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10444. 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 10-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\ex_2_2molecules_2ndTSopt_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.99702 0.66807 0.56104 H -2.68403 1.26569 1.16507 C -1.99789 -0.66555 0.56109 H -2.68567 -1.26223 1.16516 C -1.05176 -1.46428 -0.28574 C -0.04945 -0.69816 -1.07466 H 0.38384 -1.24759 -1.9153 C -0.04872 0.69809 -1.07483 H 0.38556 1.24694 -1.91529 C -1.04987 1.46554 -0.28588 O -1.12187 -2.67613 -0.32276 O -1.11842 2.67748 -0.32289 C 1.66604 1.15677 0.10349 C 1.16831 0.70489 1.34192 C 1.16724 -0.7062 1.34186 C 1.66414 -1.15875 0.10328 H 1.82939 2.1828 -0.18111 H 0.76874 1.33002 2.12283 H 0.76679 -1.3308 2.12274 H 1.82638 -2.18503 -0.18112 C 2.42567 -0.00153 -0.52675 H 2.46876 -0.00147 -1.62463 H 3.48236 -0.00243 -0.18222 Add virtual bond connecting atoms C13 and C8 Dist= 4.03D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3336 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5001 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5001 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4879 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.2144 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3963 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.1298 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4879 calculate D2E/DX2 analytically ! ! R13 R(8,13) 2.1305 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.2144 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4091 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0772 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.5218 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4111 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0772 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4092 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0772 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0772 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.5219 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1114 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.1269 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.7284 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 122.1429 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.1269 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 122.1429 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.7285 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 116.7451 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 120.8049 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 122.447 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 114.5645 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 121.0177 calculate D2E/DX2 analytically ! ! A12 A(5,6,16) 97.8963 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.1352 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 89.8692 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 102.4685 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 120.1405 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 121.0237 calculate D2E/DX2 analytically ! ! A18 A(6,8,13) 102.4532 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 114.5702 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 89.8502 calculate D2E/DX2 analytically ! ! A21 A(10,8,13) 97.8891 calculate D2E/DX2 analytically ! ! A22 A(1,10,8) 116.7446 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 120.8022 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 122.4502 calculate D2E/DX2 analytically ! ! A25 A(8,13,14) 97.6278 calculate D2E/DX2 analytically ! ! A26 A(8,13,17) 100.427 calculate D2E/DX2 analytically ! ! A27 A(8,13,21) 90.5067 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 126.2421 calculate D2E/DX2 analytically ! ! A29 A(14,13,21) 107.2298 calculate D2E/DX2 analytically ! ! A30 A(17,13,21) 122.6734 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.7183 calculate D2E/DX2 analytically ! ! A32 A(13,14,18) 125.5961 calculate D2E/DX2 analytically ! ! A33 A(15,14,18) 125.4577 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.718 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 125.4586 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 125.5952 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 97.6405 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 100.4388 calculate D2E/DX2 analytically ! ! A39 A(6,16,21) 90.5268 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 126.2353 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 107.2249 calculate D2E/DX2 analytically ! ! A42 A(20,16,21) 122.668 calculate D2E/DX2 analytically ! ! A43 A(13,21,16) 99.0639 calculate D2E/DX2 analytically ! ! A44 A(13,21,22) 115.6806 calculate D2E/DX2 analytically ! ! A45 A(13,21,23) 110.2926 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 115.6795 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 110.2917 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 105.8111 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.4919 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -179.4903 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) 177.0247 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) -3.5862 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) -3.4449 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) 175.9441 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 3.4508 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) -175.9403 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -177.018 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) 3.5909 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -160.1906 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) -3.4188 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,16) 106.3201 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) 19.1897 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) 175.9615 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,16) -74.2996 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -155.5267 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) 0.017 calculate D2E/DX2 analytically ! ! D21 D(5,6,8,13) 107.2851 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) -0.0307 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 155.513 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,13) -97.2188 calculate D2E/DX2 analytically ! ! D25 D(16,6,8,9) 97.188 calculate D2E/DX2 analytically ! ! D26 D(16,6,8,10) -107.2684 calculate D2E/DX2 analytically ! ! D27 D(16,6,8,13) -0.0002 calculate D2E/DX2 analytically ! ! D28 D(5,6,16,15) -55.4708 calculate D2E/DX2 analytically ! ! D29 D(5,6,16,20) 73.6641 calculate D2E/DX2 analytically ! ! D30 D(5,6,16,21) -162.9297 calculate D2E/DX2 analytically ! ! D31 D(7,6,16,15) -170.2664 calculate D2E/DX2 analytically ! ! D32 D(7,6,16,20) -41.1315 calculate D2E/DX2 analytically ! ! D33 D(7,6,16,21) 82.2747 calculate D2E/DX2 analytically ! ! D34 D(8,6,16,15) 68.8253 calculate D2E/DX2 analytically ! ! D35 D(8,6,16,20) -162.0398 calculate D2E/DX2 analytically ! ! D36 D(8,6,16,21) -38.6335 calculate D2E/DX2 analytically ! ! D37 D(6,8,10,1) 3.3944 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,12) -175.9838 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,1) 160.2113 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,12) -19.1669 calculate D2E/DX2 analytically ! ! D41 D(13,8,10,1) -106.323 calculate D2E/DX2 analytically ! ! D42 D(13,8,10,12) 74.2989 calculate D2E/DX2 analytically ! ! D43 D(6,8,13,14) -68.8252 calculate D2E/DX2 analytically ! ! D44 D(6,8,13,17) 162.0408 calculate D2E/DX2 analytically ! ! D45 D(6,8,13,21) 38.6351 calculate D2E/DX2 analytically ! ! D46 D(9,8,13,14) 170.2678 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,17) 41.1339 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,21) -82.2718 calculate D2E/DX2 analytically ! ! D49 D(10,8,13,14) 55.4698 calculate D2E/DX2 analytically ! ! D50 D(10,8,13,17) -73.6641 calculate D2E/DX2 analytically ! ! D51 D(10,8,13,21) 162.9302 calculate D2E/DX2 analytically ! ! D52 D(8,13,14,15) 74.0145 calculate D2E/DX2 analytically ! ! D53 D(8,13,14,18) -100.7318 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,15) -177.0461 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,18) 8.2076 calculate D2E/DX2 analytically ! ! D56 D(21,13,14,15) -18.9017 calculate D2E/DX2 analytically ! ! D57 D(21,13,14,18) 166.352 calculate D2E/DX2 analytically ! ! D58 D(8,13,21,16) -69.9294 calculate D2E/DX2 analytically ! ! D59 D(8,13,21,22) 54.3772 calculate D2E/DX2 analytically ! ! D60 D(8,13,21,23) 174.3863 calculate D2E/DX2 analytically ! ! D61 D(14,13,21,16) 28.2181 calculate D2E/DX2 analytically ! ! D62 D(14,13,21,22) 152.5247 calculate D2E/DX2 analytically ! ! D63 D(14,13,21,23) -87.4662 calculate D2E/DX2 analytically ! ! D64 D(17,13,21,16) -172.6787 calculate D2E/DX2 analytically ! ! D65 D(17,13,21,22) -48.372 calculate D2E/DX2 analytically ! ! D66 D(17,13,21,23) 71.637 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) -0.0072 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,19) -174.7602 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 174.7482 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,19) -0.0048 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,6) -74.0285 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,20) 177.009 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,21) 18.9122 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,6) 100.7155 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,20) -8.247 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,21) -166.3438 calculate D2E/DX2 analytically ! ! D77 D(6,16,21,13) 69.9457 calculate D2E/DX2 analytically ! ! D78 D(6,16,21,22) -54.3617 calculate D2E/DX2 analytically ! ! D79 D(6,16,21,23) -174.3694 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,13) -28.2212 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) -152.5286 calculate D2E/DX2 analytically ! ! D82 D(15,16,21,23) 87.4638 calculate D2E/DX2 analytically ! ! D83 D(20,16,21,13) 172.7215 calculate D2E/DX2 analytically ! ! D84 D(20,16,21,22) 48.414 calculate D2E/DX2 analytically ! ! D85 D(20,16,21,23) -71.5936 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 -1.997024 0.668074 0.561044 2 1 0 -2.684034 1.265690 1.165072 3 6 0 -1.997885 -0.665547 0.561092 4 1 0 -2.685670 -1.262233 1.165158 5 6 0 -1.051755 -1.464283 -0.285738 6 6 0 -0.049448 -0.698159 -1.074662 7 1 0 0.383837 -1.247589 -1.915295 8 6 0 -0.048717 0.698091 -1.074825 9 1 0 0.385557 1.246943 -1.915285 10 6 0 -1.049871 1.465539 -0.285875 11 8 0 -1.121869 -2.676127 -0.322755 12 8 0 -1.118423 2.677482 -0.322886 13 6 0 1.666041 1.156767 0.103492 14 6 0 1.168312 0.704885 1.341917 15 6 0 1.167237 -0.706203 1.341858 16 6 0 1.664142 -1.158752 0.103280 17 1 0 1.829390 2.182797 -0.181110 18 1 0 0.768742 1.330018 2.122827 19 1 0 0.766786 -1.330804 2.122739 20 1 0 1.826379 -2.185032 -0.181122 21 6 0 2.425673 -0.001531 -0.526752 22 1 0 2.468758 -0.001470 -1.624625 23 1 0 3.482356 -0.002432 -0.182223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092693 0.000000 3 C 1.333621 2.136649 0.000000 4 H 2.136650 2.527924 1.092693 0.000000 5 C 2.481435 3.495989 1.500087 2.194448 0.000000 6 C 2.887071 3.976701 2.544241 3.504945 1.487940 7 H 3.933258 5.021660 3.484805 4.348710 2.182507 8 C 2.544183 3.504883 2.887038 3.976671 2.510897 9 H 3.484822 4.348717 3.933301 5.021706 3.474484 10 C 1.500107 2.194465 2.481453 3.496008 2.929823 11 O 3.568007 4.493541 2.364534 2.580398 1.214435 12 O 2.364528 2.580371 3.568013 4.493539 4.142468 13 C 3.723737 4.479059 4.117594 5.090784 3.795763 14 C 3.260440 3.896966 3.537312 4.330586 3.504747 15 C 3.537069 4.330347 3.260252 3.896830 2.854414 16 C 4.117156 5.090379 3.723343 4.478745 2.760576 17 H 4.181701 4.798363 4.828246 5.836646 4.648993 18 H 3.244503 3.583726 3.751736 4.423783 4.113820 19 H 3.751406 4.423468 3.244182 3.583450 3.020872 20 H 4.827985 5.836398 4.181472 4.798189 2.968851 21 C 4.603468 5.529668 4.603497 5.529716 3.780243 22 H 5.016836 5.994945 5.016897 5.995043 4.040600 23 H 5.570065 6.437989 5.570034 6.437941 4.765069 6 7 8 9 10 6 C 0.000000 7 H 1.093743 0.000000 8 C 1.396250 2.163137 0.000000 9 H 2.163169 2.494533 1.093712 0.000000 10 C 2.510900 3.474420 1.487860 2.182479 0.000000 11 O 2.372300 2.616114 3.619753 4.494326 4.142456 12 O 3.619783 4.494300 2.372271 2.616129 1.214444 13 C 2.787777 3.391235 2.130542 2.392328 2.761001 14 C 3.048168 3.877755 2.705891 3.393508 2.854582 15 C 2.705542 3.393503 3.048105 3.877471 3.504504 16 C 2.129808 2.392011 2.787415 3.390686 3.795288 17 H 3.553642 4.106649 2.555458 2.442916 2.969104 18 H 3.873871 4.806104 3.360439 4.057103 3.021186 19 H 3.360037 4.057005 3.873742 4.805804 4.113538 20 H 2.554982 2.442761 3.553461 4.106305 4.648705 21 C 2.629015 2.765828 2.629156 2.765644 3.780175 22 H 2.670055 2.446262 2.670084 2.445965 4.040435 23 H 3.708655 3.762283 3.708901 3.762261 4.765162 11 12 13 14 15 11 O 0.000000 12 O 5.353610 0.000000 13 C 4.758698 3.201189 0.000000 14 C 4.409910 3.448458 1.409123 0.000000 15 C 3.448412 4.409642 2.291945 1.411088 0.000000 16 C 3.200905 4.758254 2.315520 2.291989 1.409181 17 H 5.686751 2.992393 1.077227 2.222804 3.332296 18 H 5.060087 3.370247 2.216501 1.077157 2.216959 19 H 3.370067 5.059788 3.327766 2.216965 1.077155 20 H 2.992223 5.686475 3.357727 3.332315 2.222807 21 C 4.447486 4.447391 1.521809 2.360488 2.360493 22 H 4.662752 4.662529 2.229856 3.315188 3.315211 23 H 5.326094 5.326246 2.173563 2.859738 2.859701 16 17 18 19 20 16 C 0.000000 17 H 3.357698 0.000000 18 H 3.327805 2.675880 0.000000 19 H 2.216543 4.333848 2.660823 0.000000 20 H 1.077245 4.367830 4.333861 2.675858 0.000000 21 C 1.521851 2.290483 3.396868 3.396863 2.290478 22 H 2.229880 2.695097 4.325079 4.325110 2.695236 23 H 2.173589 2.739986 3.801629 3.801545 2.739709 21 22 23 21 C 0.000000 22 H 1.098718 0.000000 23 H 1.111432 1.762925 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 -1.997024 0.668074 0.561044 2 1 0 -2.684034 1.265690 1.165072 3 6 0 -1.997885 -0.665547 0.561092 4 1 0 -2.685670 -1.262233 1.165158 5 6 0 -1.051755 -1.464283 -0.285738 6 6 0 -0.049448 -0.698159 -1.074662 7 1 0 0.383837 -1.247589 -1.915295 8 6 0 -0.048717 0.698091 -1.074825 9 1 0 0.385557 1.246943 -1.915285 10 6 0 -1.049871 1.465539 -0.285875 11 8 0 -1.121869 -2.676127 -0.322755 12 8 0 -1.118423 2.677482 -0.322886 13 6 0 1.666041 1.156767 0.103492 14 6 0 1.168312 0.704885 1.341917 15 6 0 1.167237 -0.706203 1.341858 16 6 0 1.664142 -1.158752 0.103280 17 1 0 1.829390 2.182797 -0.181110 18 1 0 0.768742 1.330018 2.122827 19 1 0 0.766786 -1.330804 2.122739 20 1 0 1.826379 -2.185032 -0.181122 21 6 0 2.425673 -0.001531 -0.526752 22 1 0 2.468758 -0.001470 -1.624625 23 1 0 3.482356 -0.002433 -0.182223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623198 1.0473150 0.6826685 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 784.5674101606 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= 5.75D-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) = -575.523299401 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0091 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= 1.69D-01 1.15D-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= 2.15D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.28D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.32D-06 1.40D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 4.09D-09 6.81D-06. 62 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 4.63D-12 2.15D-07. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 3.80D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-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 -- -19.13276 -19.13272 -10.27513 -10.27511 -10.22606 Alpha occ. eigenvalues -- -10.22605 -10.21496 -10.21471 -10.21383 -10.20535 Alpha occ. eigenvalues -- -10.20481 -10.20423 -10.20373 -1.03889 -1.03701 Alpha occ. eigenvalues -- -0.88744 -0.83111 -0.77013 -0.72950 -0.72642 Alpha occ. eigenvalues -- -0.67976 -0.62082 -0.58476 -0.57881 -0.55118 Alpha occ. eigenvalues -- -0.53743 -0.49332 -0.48102 -0.46584 -0.46526 Alpha occ. eigenvalues -- -0.44854 -0.41758 -0.40912 -0.40887 -0.40017 Alpha occ. eigenvalues -- -0.39687 -0.39476 -0.39051 -0.38054 -0.36905 Alpha occ. eigenvalues -- -0.32908 -0.28958 -0.25763 -0.25423 -0.24484 Alpha occ. eigenvalues -- -0.24005 Alpha virt. eigenvalues -- -0.08535 -0.03703 -0.01380 0.04612 0.06771 Alpha virt. eigenvalues -- 0.07886 0.11062 0.12117 0.13360 0.13493 Alpha virt. eigenvalues -- 0.15414 0.15500 0.16404 0.17536 0.17762 Alpha virt. eigenvalues -- 0.19255 0.19308 0.21077 0.21742 0.25603 Alpha virt. eigenvalues -- 0.27250 0.29693 0.31690 0.33513 0.35180 Alpha virt. eigenvalues -- 0.36372 0.38195 0.44501 0.45076 0.48126 Alpha virt. eigenvalues -- 0.48246 0.50957 0.51845 0.52338 0.54320 Alpha virt. eigenvalues -- 0.55737 0.56203 0.57238 0.58359 0.60965 Alpha virt. eigenvalues -- 0.62045 0.62884 0.65998 0.66353 0.66859 Alpha virt. eigenvalues -- 0.67894 0.68822 0.73081 0.73821 0.74800 Alpha virt. eigenvalues -- 0.75816 0.77394 0.80064 0.80769 0.81786 Alpha virt. eigenvalues -- 0.82184 0.82713 0.83029 0.83926 0.84698 Alpha virt. eigenvalues -- 0.86285 0.87251 0.88615 0.89269 0.91802 Alpha virt. eigenvalues -- 0.92105 0.93447 0.95924 0.96488 0.98271 Alpha virt. eigenvalues -- 0.99102 1.02982 1.03842 1.05776 1.09557 Alpha virt. eigenvalues -- 1.10283 1.12280 1.15094 1.19442 1.22272 Alpha virt. eigenvalues -- 1.23260 1.25580 1.27153 1.28562 1.36295 Alpha virt. eigenvalues -- 1.39288 1.40492 1.42486 1.42716 1.44264 Alpha virt. eigenvalues -- 1.45118 1.46783 1.49266 1.52287 1.55805 Alpha virt. eigenvalues -- 1.56154 1.65322 1.66103 1.69032 1.69475 Alpha virt. eigenvalues -- 1.76976 1.78444 1.79594 1.83317 1.83926 Alpha virt. eigenvalues -- 1.85455 1.85882 1.89819 1.91564 1.91965 Alpha virt. eigenvalues -- 1.92650 1.93462 1.94704 1.98269 2.00369 Alpha virt. eigenvalues -- 2.02567 2.05830 2.06630 2.08716 2.08823 Alpha virt. eigenvalues -- 2.11753 2.12599 2.15276 2.20554 2.21501 Alpha virt. eigenvalues -- 2.23465 2.23928 2.26827 2.27332 2.31523 Alpha virt. eigenvalues -- 2.32072 2.34318 2.36880 2.41415 2.45152 Alpha virt. eigenvalues -- 2.47338 2.52448 2.57650 2.58262 2.60727 Alpha virt. eigenvalues -- 2.63072 2.63952 2.64373 2.65397 2.67880 Alpha virt. eigenvalues -- 2.68528 2.71602 2.79354 2.84768 2.90597 Alpha virt. eigenvalues -- 2.96413 2.97557 2.98910 3.04771 3.18899 Alpha virt. eigenvalues -- 3.26605 4.02196 4.07221 4.10366 4.20503 Alpha virt. eigenvalues -- 4.26777 4.31536 4.36275 4.41414 4.52834 Alpha virt. eigenvalues -- 4.59360 4.63104 4.69384 4.94657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239853 0.338785 0.423824 -0.034151 -0.017056 0.002613 2 H 0.338785 0.563857 -0.034156 -0.006954 0.003263 -0.000820 3 C 0.423824 -0.034156 5.239827 0.338787 0.378445 -0.114250 4 H -0.034151 -0.006954 0.338787 0.563862 -0.032094 0.007165 5 C -0.017056 0.003263 0.378445 -0.032094 4.386650 0.347459 6 C 0.002613 -0.000820 -0.114250 0.007165 0.347459 5.486133 7 H -0.000445 0.000016 0.005804 -0.000148 -0.026454 0.344453 8 C -0.114255 0.007166 0.002618 -0.000820 -0.005048 0.283227 9 H 0.005806 -0.000148 -0.000446 0.000016 0.001964 -0.031489 10 C 0.378424 -0.032089 -0.017058 0.003262 -0.016976 -0.005026 11 O 0.005949 -0.000070 -0.066531 0.002505 0.522559 -0.075123 12 O -0.066540 0.002506 0.005951 -0.000070 -0.000038 0.005678 13 C -0.000779 -0.000062 -0.001308 0.000013 -0.000436 -0.034951 14 C 0.003899 -0.000113 0.001198 0.000053 -0.002348 -0.039357 15 C 0.001201 0.000053 0.003914 -0.000113 -0.007554 -0.007281 16 C -0.001310 0.000013 -0.000782 -0.000062 -0.008175 0.114099 17 H 0.000174 -0.000004 -0.000040 0.000000 -0.000011 0.002734 18 H 0.000230 0.000132 0.000137 -0.000007 -0.000072 -0.000324 19 H 0.000137 -0.000007 0.000231 0.000132 0.001666 -0.000142 20 H -0.000040 0.000000 0.000174 -0.000004 -0.001986 -0.018468 21 C 0.000121 0.000001 0.000121 0.000001 0.001839 -0.030416 22 H -0.000005 0.000000 -0.000005 0.000000 0.000350 -0.003204 23 H -0.000001 0.000000 -0.000001 0.000000 -0.000035 0.003635 7 8 9 10 11 12 1 C -0.000445 -0.114255 0.005806 0.378424 0.005949 -0.066540 2 H 0.000016 0.007166 -0.000148 -0.032089 -0.000070 0.002506 3 C 0.005804 0.002618 -0.000446 -0.017058 -0.066531 0.005951 4 H -0.000148 -0.000820 0.000016 0.003262 0.002505 -0.000070 5 C -0.026454 -0.005048 0.001964 -0.016976 0.522559 -0.000038 6 C 0.344453 0.283227 -0.031489 -0.005026 -0.075123 0.005678 7 H 0.555931 -0.031474 -0.006741 0.001963 0.001789 -0.000060 8 C -0.031474 5.486048 0.344448 0.347556 0.005677 -0.075128 9 H -0.006741 0.344448 0.555946 -0.026452 -0.000060 0.001787 10 C 0.001963 0.347556 -0.026452 4.386544 -0.000038 0.522560 11 O 0.001789 0.005677 -0.000060 -0.000038 8.099887 0.000000 12 O -0.000060 -0.075128 0.001787 0.522560 0.000000 8.099955 13 C 0.000507 0.114020 -0.010250 -0.008154 -0.000016 -0.004260 14 C 0.001054 -0.007209 0.000502 -0.007546 0.000204 -0.002876 15 C 0.000506 -0.039399 0.001055 -0.002350 -0.002878 0.000204 16 C -0.010277 -0.034990 0.000504 -0.000436 -0.004256 -0.000016 17 H -0.000096 -0.018450 -0.000201 -0.001982 0.000000 0.004559 18 H 0.000008 -0.000139 -0.000085 0.001663 0.000000 0.000178 19 H -0.000085 -0.000324 0.000008 -0.000072 0.000178 0.000000 20 H -0.000205 0.002738 -0.000096 -0.000011 0.004561 0.000000 21 C -0.003410 -0.030387 -0.003405 0.001833 0.000214 0.000214 22 H 0.001587 -0.003205 0.001588 0.000350 0.000002 0.000002 23 H 0.000064 0.003633 0.000064 -0.000035 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.000779 0.003899 0.001201 -0.001310 0.000174 0.000230 2 H -0.000062 -0.000113 0.000053 0.000013 -0.000004 0.000132 3 C -0.001308 0.001198 0.003914 -0.000782 -0.000040 0.000137 4 H 0.000013 0.000053 -0.000113 -0.000062 0.000000 -0.000007 5 C -0.000436 -0.002348 -0.007554 -0.008175 -0.000011 -0.000072 6 C -0.034951 -0.039357 -0.007281 0.114099 0.002734 -0.000324 7 H 0.000507 0.001054 0.000506 -0.010277 -0.000096 0.000008 8 C 0.114020 -0.007209 -0.039399 -0.034990 -0.018450 -0.000139 9 H -0.010250 0.000502 0.001055 0.000504 -0.000201 -0.000085 10 C -0.008154 -0.007546 -0.002350 -0.000436 -0.001982 0.001663 11 O -0.000016 0.000204 -0.002878 -0.004256 0.000000 0.000000 12 O -0.004260 -0.002876 0.000204 -0.000016 0.004559 0.000178 13 C 5.071086 0.512415 -0.049942 -0.069656 0.366187 -0.050618 14 C 0.512415 4.924672 0.531278 -0.049934 -0.037449 0.373628 15 C -0.049942 0.531278 4.924865 0.512348 0.006970 -0.046913 16 C -0.069656 -0.049934 0.512348 5.071244 0.004905 0.006084 17 H 0.366187 -0.037449 0.006970 0.004905 0.547533 -0.003323 18 H -0.050618 0.373628 -0.046913 0.006084 -0.003323 0.563896 19 H 0.006085 -0.046905 0.373625 -0.050615 -0.000104 -0.003178 20 H 0.004906 0.006970 -0.037449 0.366180 -0.000133 -0.000104 21 C 0.358659 -0.066171 -0.066177 0.358645 -0.039442 0.006260 22 H -0.033835 0.005021 0.005022 -0.033838 -0.001063 -0.000107 23 H -0.024371 -0.001192 -0.001189 -0.024367 -0.000012 -0.000185 19 20 21 22 23 1 C 0.000137 -0.000040 0.000121 -0.000005 -0.000001 2 H -0.000007 0.000000 0.000001 0.000000 0.000000 3 C 0.000231 0.000174 0.000121 -0.000005 -0.000001 4 H 0.000132 -0.000004 0.000001 0.000000 0.000000 5 C 0.001666 -0.001986 0.001839 0.000350 -0.000035 6 C -0.000142 -0.018468 -0.030416 -0.003204 0.003635 7 H -0.000085 -0.000205 -0.003410 0.001587 0.000064 8 C -0.000324 0.002738 -0.030387 -0.003205 0.003633 9 H 0.000008 -0.000096 -0.003405 0.001588 0.000064 10 C -0.000072 -0.000011 0.001833 0.000350 -0.000035 11 O 0.000178 0.004561 0.000214 0.000002 -0.000002 12 O 0.000000 0.000000 0.000214 0.000002 -0.000002 13 C 0.006085 0.004906 0.358659 -0.033835 -0.024371 14 C -0.046905 0.006970 -0.066171 0.005021 -0.001192 15 C 0.373625 -0.037449 -0.066177 0.005022 -0.001189 16 C -0.050615 0.366180 0.358645 -0.033838 -0.024367 17 H -0.000104 -0.000133 -0.039442 -0.001063 -0.000012 18 H -0.003178 -0.000104 0.006260 -0.000107 -0.000185 19 H 0.563884 -0.003322 0.006259 -0.000107 -0.000185 20 H -0.003322 0.547561 -0.039433 -0.001062 -0.000013 21 C 0.006259 -0.039433 5.124785 0.365927 0.343001 22 H -0.000107 -0.001062 0.365927 0.574122 -0.034069 23 H -0.000185 -0.000013 0.343001 -0.034069 0.558896 Mulliken charges: 1 1 C -0.166436 2 H 0.158631 3 C -0.166454 4 H 0.158627 5 C 0.474091 6 C -0.236346 7 H 0.165713 8 C -0.236304 9 H 0.165683 10 C 0.474070 11 O -0.494552 12 O -0.494605 13 C -0.145239 14 C -0.099793 15 C -0.099796 16 C -0.145307 17 H 0.169246 18 H 0.152838 19 H 0.152841 20 H 0.169235 21 C -0.289037 22 H 0.156531 23 H 0.176365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007805 3 C -0.007827 5 C 0.474091 6 C -0.070633 8 C -0.070621 10 C 0.474070 11 O -0.494552 12 O -0.494605 13 C 0.024006 14 C 0.053045 15 C 0.053045 16 C 0.023927 21 C 0.043859 APT charges: 1 1 C -0.502236 2 H 0.622937 3 C -0.502223 4 H 0.622946 5 C -0.443241 6 C -0.520264 7 H 0.511752 8 C -0.520193 9 H 0.511686 10 C -0.443249 11 O 0.254841 12 O 0.254751 13 C -0.476749 14 C -0.502920 15 C -0.502925 16 C -0.477001 17 H 0.536797 18 H 0.492619 19 H 0.492595 20 H 0.536838 21 C -1.016157 22 H 0.434088 23 H 0.635310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.120701 3 C 0.120723 5 C -0.443241 6 C -0.008512 8 C -0.008508 10 C -0.443249 11 O 0.254841 12 O 0.254751 13 C 0.060047 14 C -0.010301 15 C -0.010331 16 C 0.059837 21 C 0.053240 Electronic spatial extent (au): = 1833.1677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5034 Y= -0.0022 Z= 0.7042 Tot= 2.6006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1831 YY= -90.7759 ZZ= -69.9170 XY= -0.0126 XZ= -5.2256 YZ= 0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4422 YY= -14.1506 ZZ= 6.7083 XY= -0.0126 XZ= -5.2256 YZ= 0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7763 YYY= -0.0525 ZZZ= -1.5846 XYY= 26.5842 XXY= 0.0388 XXZ= -0.1191 XZZ= -3.4623 YZZ= 0.0015 YYZ= 8.2728 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.0716 YYYY= -1094.5380 ZZZZ= -367.2453 XXXY= -0.0291 XXXZ= -34.4021 YYYX= -0.0562 YYYZ= 0.0331 ZZZX= -10.4527 ZZZY= 0.0102 XXYY= -343.0229 XXZZ= -239.9537 YYZZ= -206.0145 XXYZ= 0.0044 YYXZ= -14.0023 ZZXY= 0.0177 N-N= 7.845674101606D+02 E-N=-2.907981791903D+03 KE= 5.703060413469D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 184.652 0.042 279.550 4.516 -0.019 167.112 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 0.002710463 0.015756601 -0.000101933 2 1 0.001461855 -0.002596373 -0.001851618 3 6 0.002686549 -0.015762159 -0.000092666 4 1 0.001465606 0.002593965 -0.001851222 5 6 -0.002805575 0.018819340 -0.004726591 6 6 0.002424425 -0.017761835 -0.003451786 7 1 -0.005707166 0.002321008 0.002278833 8 6 0.002454804 0.017755265 -0.003442662 9 1 -0.005711901 -0.002307464 0.002261439 10 6 -0.002832143 -0.018815625 -0.004715881 11 8 -0.002527332 -0.018344830 0.000184986 12 8 -0.002505809 0.018354843 0.000181922 13 6 -0.003533214 -0.011359510 -0.004414266 14 6 0.013288833 -0.016784695 0.002636873 15 6 0.013329660 0.016755334 0.002634992 16 6 -0.003500727 0.011361722 -0.004393782 17 1 0.001730939 0.005690193 0.003022609 18 1 -0.003354691 0.002864808 0.002411031 19 1 -0.003359616 -0.002859704 0.002412391 20 1 0.001714853 -0.005683052 0.003021536 21 6 0.001578365 -0.000004369 0.001521910 22 1 -0.002294632 0.000002762 0.003844357 23 1 -0.006713546 0.000003775 0.002629529 ------------------------------------------------------------------- Cartesian Forces: Max 0.018819340 RMS 0.007812969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018452928 RMS 0.003767490 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 --- -0.02672 0.00325 0.00540 0.00598 0.00832 Eigenvalues --- 0.01179 0.01227 0.01447 0.01492 0.01854 Eigenvalues --- 0.01991 0.02173 0.02217 0.02790 0.03101 Eigenvalues --- 0.03355 0.03521 0.03711 0.03980 0.04159 Eigenvalues --- 0.04467 0.04575 0.05138 0.05309 0.05537 Eigenvalues --- 0.06309 0.07492 0.07654 0.09416 0.09925 Eigenvalues --- 0.10240 0.10822 0.10945 0.11866 0.13886 Eigenvalues --- 0.15896 0.15939 0.17584 0.20363 0.21296 Eigenvalues --- 0.22517 0.24196 0.24801 0.28120 0.29735 Eigenvalues --- 0.30828 0.31395 0.31429 0.33375 0.33439 Eigenvalues --- 0.34366 0.34475 0.35017 0.35102 0.38286 Eigenvalues --- 0.38369 0.38414 0.38589 0.40322 0.41705 Eigenvalues --- 0.59142 0.87989 0.88031 Eigenvectors required to have negative eigenvalues: R10 R13 D23 D19 D61 1 0.54663 0.54637 0.15971 -0.15965 -0.15285 D80 D16 D40 D13 D39 1 0.15284 -0.12818 0.12809 -0.11548 0.11540 RFO step: Lambda0=1.896229012D-04 Lambda=-9.61211636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04512518 RMS(Int)= 0.00065547 Iteration 2 RMS(Cart)= 0.00059128 RMS(Int)= 0.00035656 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00035656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00336 0.00000 -0.00996 -0.00996 2.05493 R2 2.52018 0.01091 0.00000 0.02019 0.02051 2.54069 R3 2.83479 -0.00493 0.00000 -0.02241 -0.02224 2.81255 R4 2.06489 -0.00336 0.00000 -0.00996 -0.00996 2.05493 R5 2.83475 -0.00493 0.00000 -0.02239 -0.02222 2.81253 R6 2.81180 -0.00173 0.00000 -0.01412 -0.01428 2.79752 R7 2.29495 0.01845 0.00000 0.02358 0.02358 2.31852 R8 2.06687 -0.00518 0.00000 -0.01462 -0.01462 2.05226 R9 2.63853 0.01392 0.00000 0.02174 0.02197 2.66050 R10 4.02475 0.00710 0.00000 0.12742 0.12753 4.15229 R11 2.06682 -0.00516 0.00000 -0.01457 -0.01457 2.05225 R12 2.81165 -0.00172 0.00000 -0.01405 -0.01421 2.79744 R13 4.02614 0.00710 0.00000 0.12709 0.12720 4.15334 R14 2.29497 0.01845 0.00000 0.02357 0.02357 2.31854 R15 2.66286 0.00151 0.00000 -0.00817 -0.00834 2.65452 R16 2.03566 0.00488 0.00000 0.01294 0.01294 2.04860 R17 2.87580 -0.00669 0.00000 -0.02061 -0.02061 2.85519 R18 2.66657 -0.01209 0.00000 -0.02194 -0.02247 2.64410 R19 2.03553 0.00466 0.00000 0.01301 0.01301 2.04854 R20 2.66297 0.00151 0.00000 -0.00822 -0.00840 2.65457 R21 2.03553 0.00466 0.00000 0.01301 0.01301 2.04854 R22 2.03570 0.00487 0.00000 0.01291 0.01291 2.04861 R23 2.87588 -0.00669 0.00000 -0.02064 -0.02065 2.85523 R24 2.07628 -0.00393 0.00000 -0.01333 -0.01333 2.06295 R25 2.10030 -0.00557 0.00000 -0.01629 -0.01629 2.08401 A1 2.14897 -0.00161 0.00000 -0.01426 -0.01428 2.13469 A2 2.00239 0.00026 0.00000 0.01289 0.01287 2.01526 A3 2.13180 0.00135 0.00000 0.00117 0.00091 2.13271 A4 2.14897 -0.00161 0.00000 -0.01425 -0.01427 2.13470 A5 2.13179 0.00134 0.00000 0.00116 0.00090 2.13269 A6 2.00239 0.00026 0.00000 0.01290 0.01288 2.01527 A7 2.03759 -0.00139 0.00000 -0.00270 -0.00336 2.03423 A8 2.10844 -0.00114 0.00000 -0.00319 -0.00287 2.10557 A9 2.13710 0.00253 0.00000 0.00596 0.00628 2.14338 A10 1.99953 -0.00202 0.00000 -0.00735 -0.00727 1.99226 A11 2.11216 0.00000 0.00000 -0.00107 -0.00126 2.11090 A12 1.70861 0.00379 0.00000 0.01300 0.01307 1.72169 A13 2.09675 0.00115 0.00000 0.00040 0.00025 2.09700 A14 1.56851 0.00144 0.00000 0.01922 0.01913 1.58765 A15 1.78841 -0.00297 0.00000 -0.01155 -0.01136 1.77705 A16 2.09685 0.00115 0.00000 0.00038 0.00022 2.09707 A17 2.11226 0.00000 0.00000 -0.00111 -0.00129 2.11097 A18 1.78815 -0.00298 0.00000 -0.01152 -0.01133 1.77682 A19 1.99963 -0.00202 0.00000 -0.00737 -0.00730 1.99233 A20 1.56818 0.00145 0.00000 0.01937 0.01929 1.58747 A21 1.70849 0.00379 0.00000 0.01305 0.01312 1.72161 A22 2.03758 -0.00139 0.00000 -0.00270 -0.00336 2.03422 A23 2.10840 -0.00114 0.00000 -0.00317 -0.00285 2.10554 A24 2.13716 0.00253 0.00000 0.00594 0.00626 2.14342 A25 1.70393 0.00792 0.00000 0.05236 0.05246 1.75639 A26 1.75278 -0.00261 0.00000 0.00981 0.01057 1.76335 A27 1.57964 -0.00056 0.00000 -0.01810 -0.01827 1.56137 A28 2.20334 -0.00102 0.00000 -0.02845 -0.02946 2.17388 A29 1.87151 -0.00289 0.00000 -0.01020 -0.00991 1.86161 A30 2.14106 0.00219 0.00000 0.02152 0.02124 2.16230 A31 1.89749 0.00093 0.00000 0.00261 0.00252 1.90001 A32 2.19207 -0.00086 0.00000 -0.00679 -0.00687 2.18519 A33 2.18965 -0.00012 0.00000 0.00198 0.00179 2.19144 A34 1.89749 0.00093 0.00000 0.00262 0.00252 1.90001 A35 2.18967 -0.00012 0.00000 0.00197 0.00177 2.19143 A36 2.19205 -0.00086 0.00000 -0.00678 -0.00686 2.18519 A37 1.70415 0.00792 0.00000 0.05230 0.05241 1.75656 A38 1.75299 -0.00261 0.00000 0.00971 0.01047 1.76346 A39 1.57999 -0.00056 0.00000 -0.01819 -0.01836 1.56163 A40 2.20322 -0.00102 0.00000 -0.02844 -0.02944 2.17378 A41 1.87143 -0.00289 0.00000 -0.01016 -0.00987 1.86156 A42 2.14096 0.00219 0.00000 0.02154 0.02126 2.16222 A43 1.72899 0.00202 0.00000 0.00930 0.00877 1.73776 A44 2.01901 -0.00024 0.00000 0.00695 0.00706 2.02607 A45 1.92497 -0.00217 0.00000 -0.03017 -0.03035 1.89461 A46 2.01899 -0.00023 0.00000 0.00698 0.00709 2.02608 A47 1.92495 -0.00217 0.00000 -0.03019 -0.03038 1.89457 A48 1.84675 0.00234 0.00000 0.03028 0.03045 1.87720 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13273 -0.00074 0.00000 -0.02770 -0.02753 3.10519 D3 -3.13270 0.00074 0.00000 0.02768 0.02751 -3.10519 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 3.08966 -0.00019 0.00000 -0.02389 -0.02377 3.06589 D6 -0.06259 0.00018 0.00000 -0.01658 -0.01651 -0.07910 D7 -0.06013 -0.00088 0.00000 -0.04953 -0.04965 -0.10978 D8 3.07080 -0.00051 0.00000 -0.04222 -0.04239 3.02842 D9 0.06023 0.00088 0.00000 0.04953 0.04965 0.10988 D10 -3.07074 0.00051 0.00000 0.04220 0.04236 -3.02838 D11 -3.08955 0.00019 0.00000 0.02387 0.02375 -3.06579 D12 0.06267 -0.00019 0.00000 0.01653 0.01646 0.07914 D13 -2.79585 0.00119 0.00000 -0.02815 -0.02815 -2.82400 D14 -0.05967 -0.00082 0.00000 -0.04880 -0.04885 -0.10852 D15 1.85564 -0.00185 0.00000 -0.05436 -0.05420 1.80143 D16 0.33492 0.00154 0.00000 -0.02075 -0.02075 0.31417 D17 3.07111 -0.00046 0.00000 -0.04140 -0.04145 3.02965 D18 -1.29677 -0.00149 0.00000 -0.04695 -0.04680 -1.34358 D19 -2.71445 0.00286 0.00000 0.02376 0.02386 -2.69059 D20 0.00030 0.00000 0.00000 -0.00008 -0.00008 0.00022 D21 1.87248 0.00262 0.00000 0.00759 0.00773 1.88021 D22 -0.00053 0.00000 0.00000 0.00020 0.00020 -0.00034 D23 2.71421 -0.00286 0.00000 -0.02365 -0.02374 2.69047 D24 -1.69679 -0.00024 0.00000 -0.01598 -0.01593 -1.71272 D25 1.69625 0.00024 0.00000 0.01617 0.01612 1.71237 D26 -1.87219 -0.00262 0.00000 -0.00767 -0.00782 -1.88001 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -0.96815 -0.00300 0.00000 -0.01507 -0.01487 -0.98302 D29 1.28568 -0.00219 0.00000 -0.02415 -0.02332 1.26236 D30 -2.84366 -0.00042 0.00000 -0.00490 -0.00437 -2.84803 D31 -2.97171 -0.00141 0.00000 -0.01135 -0.01160 -2.98331 D32 -0.71788 -0.00060 0.00000 -0.02043 -0.02005 -0.73793 D33 1.43597 0.00118 0.00000 -0.00119 -0.00110 1.43486 D34 1.20123 -0.00258 0.00000 -0.01519 -0.01518 1.18605 D35 -2.82813 -0.00177 0.00000 -0.02427 -0.02363 -2.85176 D36 -0.67428 0.00000 0.00000 -0.00503 -0.00468 -0.67896 D37 0.05924 0.00082 0.00000 0.04891 0.04896 0.10820 D38 -3.07150 0.00047 0.00000 0.04153 0.04158 -3.02991 D39 2.79621 -0.00119 0.00000 0.02800 0.02799 2.82421 D40 -0.33453 -0.00155 0.00000 0.02062 0.02062 -0.31391 D41 -1.85569 0.00185 0.00000 0.05440 0.05425 -1.80144 D42 1.29676 0.00149 0.00000 0.04702 0.04687 1.34363 D43 -1.20123 0.00259 0.00000 0.01524 0.01522 -1.18601 D44 2.82815 0.00177 0.00000 0.02430 0.02365 2.85180 D45 0.67431 -0.00001 0.00000 0.00503 0.00469 0.67900 D46 2.97173 0.00141 0.00000 0.01138 0.01163 2.98336 D47 0.71792 0.00060 0.00000 0.02044 0.02006 0.73798 D48 -1.43591 -0.00118 0.00000 0.00118 0.00110 -1.43482 D49 0.96813 0.00301 0.00000 0.01510 0.01490 0.98303 D50 -1.28568 0.00219 0.00000 0.02416 0.02333 -1.26235 D51 2.84367 0.00042 0.00000 0.00490 0.00437 2.84803 D52 1.29180 -0.00009 0.00000 -0.00855 -0.00932 1.28248 D53 -1.75810 0.00043 0.00000 0.01650 0.01629 -1.74182 D54 -3.09004 0.00262 0.00000 0.03600 0.03454 -3.05550 D55 0.14325 0.00314 0.00000 0.06106 0.06014 0.20339 D56 -0.32990 -0.00158 0.00000 -0.00450 -0.00462 -0.33452 D57 2.90339 -0.00106 0.00000 0.02056 0.02098 2.92437 D58 -1.22050 -0.00503 0.00000 -0.03918 -0.03918 -1.25968 D59 0.94906 -0.00404 0.00000 -0.02058 -0.02045 0.92861 D60 3.04361 -0.00279 0.00000 0.00092 0.00097 3.04458 D61 0.49250 0.00295 0.00000 0.00947 0.00958 0.50208 D62 2.66206 0.00393 0.00000 0.02807 0.02832 2.69038 D63 -1.52657 0.00518 0.00000 0.04957 0.04973 -1.47684 D64 -3.01381 -0.00187 0.00000 -0.04231 -0.04280 -3.05662 D65 -0.84425 -0.00089 0.00000 -0.02371 -0.02407 -0.86832 D66 1.25030 0.00036 0.00000 -0.00221 -0.00265 1.24765 D67 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00009 D68 -3.05014 0.00057 0.00000 0.02564 0.02634 -3.02380 D69 3.04993 -0.00057 0.00000 -0.02556 -0.02625 3.02368 D70 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D71 -1.29204 0.00010 0.00000 0.00862 0.00939 -1.28266 D72 3.08939 -0.00261 0.00000 -0.03575 -0.03429 3.05510 D73 0.33008 0.00158 0.00000 0.00445 0.00458 0.33466 D74 1.75782 -0.00042 0.00000 -0.01646 -0.01624 1.74158 D75 -0.14394 -0.00313 0.00000 -0.06083 -0.05991 -0.20385 D76 -2.90325 0.00106 0.00000 -0.02063 -0.02104 -2.92429 D77 1.22078 0.00502 0.00000 0.03910 0.03910 1.25989 D78 -0.94879 0.00404 0.00000 0.02052 0.02039 -0.92840 D79 -3.04332 0.00279 0.00000 -0.00098 -0.00103 -3.04435 D80 -0.49255 -0.00295 0.00000 -0.00946 -0.00957 -0.50212 D81 -2.66213 -0.00393 0.00000 -0.02804 -0.02828 -2.69041 D82 1.52653 -0.00518 0.00000 -0.04954 -0.04970 1.47683 D83 3.01456 0.00187 0.00000 0.04207 0.04256 3.05711 D84 0.84498 0.00089 0.00000 0.02349 0.02384 0.86883 D85 -1.24954 -0.00036 0.00000 0.00199 0.00242 -1.24712 Item Value Threshold Converged? Maximum Force 0.018453 0.000450 NO RMS Force 0.003767 0.000300 NO Maximum Displacement 0.175281 0.001800 NO RMS Displacement 0.045163 0.001200 NO Predicted change in Energy=-5.255135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995970 0.673518 0.542298 2 1 0 -2.680251 1.255191 1.155405 3 6 0 -1.996822 -0.670956 0.542365 4 1 0 -2.681838 -1.251708 1.155524 5 6 0 -1.090277 -1.464544 -0.331429 6 6 0 -0.080695 -0.703928 -1.101979 7 1 0 0.342117 -1.249704 -1.940293 8 6 0 -0.079919 0.703946 -1.102128 9 1 0 0.343761 1.249141 -1.940376 10 6 0 -1.088423 1.465897 -0.331572 11 8 0 -1.195157 -2.685221 -0.396668 12 8 0 -1.191771 2.686711 -0.396862 13 6 0 1.684548 1.152715 0.129063 14 6 0 1.246964 0.698850 1.384346 15 6 0 1.245943 -0.700345 1.384296 16 6 0 1.682754 -1.154766 0.128913 17 1 0 1.854603 2.193140 -0.123543 18 1 0 0.861457 1.329533 2.177295 19 1 0 0.859541 -1.330521 2.177212 20 1 0 1.851578 -2.195426 -0.123578 21 6 0 2.412733 -0.001536 -0.519221 22 1 0 2.437168 -0.001470 -1.610612 23 1 0 3.456470 -0.002393 -0.163129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087421 0.000000 3 C 1.344475 2.133761 0.000000 4 H 2.133766 2.506899 1.087421 0.000000 5 C 2.480925 3.483626 1.488328 2.188468 0.000000 6 C 2.875636 3.961265 2.525173 3.487453 1.480385 7 H 3.915187 4.999255 3.459650 4.327631 2.164799 8 C 2.525136 3.487413 2.875627 3.961257 2.513394 9 H 3.459676 4.327649 3.915241 4.999310 3.465438 10 C 1.488339 2.188473 2.480947 3.483648 2.930442 11 O 3.578280 4.487903 2.362565 2.583501 1.226910 12 O 2.362563 2.583478 3.578294 4.487912 4.153011 13 C 3.734515 4.485013 4.129053 5.089224 3.842102 14 C 3.350568 3.973027 3.620422 4.392326 3.617576 15 C 3.620285 4.392210 3.350409 3.972884 2.997605 16 C 4.128743 5.088948 3.734206 4.484751 2.827999 17 H 4.192792 4.804202 4.845612 5.838004 4.700446 18 H 3.356852 3.686933 3.852883 4.501306 4.232000 19 H 3.852669 4.501124 3.356570 3.686655 3.180099 20 H 4.845395 5.837810 4.192573 4.804016 3.038404 21 C 4.584668 5.506562 4.584678 5.506574 3.800887 22 H 4.974268 5.951304 4.974313 5.951372 4.027376 23 H 5.539277 6.401515 5.539233 6.401442 4.779029 6 7 8 9 10 6 C 0.000000 7 H 1.086007 0.000000 8 C 1.407874 2.167345 0.000000 9 H 2.167384 2.498845 1.086003 0.000000 10 C 2.513401 3.465388 1.480340 2.164807 0.000000 11 O 2.380128 2.608966 3.637016 4.497834 4.153000 12 O 3.637048 4.497817 2.380120 2.609004 1.226919 13 C 2.842300 3.443250 2.197855 2.467708 2.828362 14 C 3.148378 3.958388 2.818368 3.488893 2.997794 15 C 2.818075 3.488780 3.148372 3.958266 3.617468 16 C 2.197295 2.467374 2.842057 3.442910 3.841789 17 H 3.618802 4.176287 2.630153 2.544536 3.038678 18 H 3.971933 4.886380 3.468740 4.150866 3.180414 19 H 3.468394 4.150675 3.971864 4.886227 4.231845 20 H 2.629736 2.544271 3.618646 4.176039 4.700229 21 C 2.655212 2.804429 2.655334 2.804375 3.800877 22 H 2.663042 2.460897 2.663061 2.460716 4.027270 23 H 3.726276 3.796484 3.726484 3.796565 4.779153 11 12 13 14 15 11 O 0.000000 12 O 5.371934 0.000000 13 C 4.826888 3.301962 0.000000 14 C 4.537390 3.615484 1.404709 0.000000 15 C 3.615319 4.537304 2.280749 1.399196 0.000000 16 C 3.301651 4.826623 2.307482 2.280772 1.404738 17 H 5.759692 3.098179 1.084073 2.208134 3.319082 18 H 5.193572 3.561455 2.214497 1.084041 2.212936 19 H 3.561159 5.193447 3.322952 2.212935 1.084040 20 H 3.097915 5.759507 3.361810 3.319070 2.208108 21 C 4.498229 4.498233 1.510900 2.339471 2.339468 22 H 4.676534 4.676399 2.219244 3.298000 3.298016 23 H 5.374918 5.375134 2.135266 2.787174 2.787129 16 17 18 19 20 16 C 0.000000 17 H 3.361807 0.000000 18 H 3.322972 2.650662 0.000000 19 H 2.214520 4.324327 2.660055 0.000000 20 H 1.084078 4.388567 4.324314 2.650629 0.000000 21 C 1.510923 2.298842 3.383696 3.383690 2.298822 22 H 2.219274 2.714235 4.313081 4.313106 2.714337 23 H 2.135257 2.718071 3.739747 3.739674 2.717836 21 22 23 21 C 0.000000 22 H 1.091664 0.000000 23 H 1.102810 1.770363 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 -1.958161 0.672583 0.651677 2 1 0 -2.612101 1.253922 1.297348 3 6 0 -1.958399 -0.671892 0.651708 4 1 0 -2.612542 -1.252978 1.297400 5 6 0 -1.095030 -1.465035 -0.265156 6 6 0 -0.124435 -0.703932 -1.083817 7 1 0 0.257384 -1.249485 -1.941720 8 6 0 -0.124306 0.703943 -1.083923 9 1 0 0.257888 1.249360 -1.941740 10 6 0 -1.094516 1.465407 -0.265221 11 8 0 -1.202403 -2.685758 -0.325290 12 8 0 -1.201470 2.686176 -0.325343 13 6 0 1.697706 1.153474 0.060087 14 6 0 1.321852 0.699366 1.335127 15 6 0 1.321465 -0.699830 1.335046 16 6 0 1.696956 -1.154008 0.059892 17 1 0 1.854812 2.193986 -0.200426 18 1 0 0.975050 1.329845 2.145910 19 1 0 0.974341 -1.330210 2.145768 20 1 0 1.853782 -2.194581 -0.200565 21 6 0 2.394050 -0.000422 -0.622886 22 1 0 2.365414 -0.000307 -1.714175 23 1 0 3.453859 -0.000815 -0.317940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0476261 1.0072015 0.6684740 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 778.2187115761 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:\Trans_states_complab\ex_2_2molecules_2ndTSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.000021 -0.022235 -0.000228 Ang= -2.55 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) = -575.528727513 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 0.000308520 0.000612911 0.000415736 2 1 0.000001618 -0.000129768 0.000068667 3 6 0.000307117 -0.000613323 0.000416388 4 1 0.000001678 0.000129846 0.000068532 5 6 -0.000644396 0.000857911 -0.000682110 6 6 0.000223886 -0.000994085 -0.000482353 7 1 -0.000433142 0.000164743 -0.000355689 8 6 0.000236691 0.000997182 -0.000476159 9 1 -0.000437235 -0.000165226 -0.000357457 10 6 -0.000646405 -0.000857159 -0.000681862 11 8 -0.000616413 -0.000863383 -0.000634082 12 8 -0.000615661 0.000864168 -0.000634637 13 6 -0.001323012 -0.000136942 -0.000510252 14 6 0.002348179 -0.000225194 0.001544507 15 6 0.002350178 0.000221518 0.001547214 16 6 -0.001309844 0.000135801 -0.000503647 17 1 0.000685472 0.000320570 0.000774211 18 1 -0.000578444 0.000085674 -0.000099705 19 1 -0.000578193 -0.000084933 -0.000099527 20 1 0.000679790 -0.000320858 0.000771216 21 6 0.000539901 0.000000243 -0.000684015 22 1 -0.000266400 -0.000000576 0.000022155 23 1 -0.000233884 0.000000881 0.000572869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350178 RMS 0.000712609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001853811 RMS 0.000443238 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 --- -0.02695 0.00324 0.00540 0.00688 0.00832 Eigenvalues --- 0.01183 0.01227 0.01447 0.01537 0.01854 Eigenvalues --- 0.02000 0.02173 0.02216 0.02771 0.03101 Eigenvalues --- 0.03351 0.03521 0.03711 0.03979 0.04182 Eigenvalues --- 0.04464 0.04584 0.05159 0.05308 0.05536 Eigenvalues --- 0.06308 0.07489 0.07639 0.09412 0.09700 Eigenvalues --- 0.10235 0.10512 0.10935 0.11862 0.13850 Eigenvalues --- 0.15762 0.15932 0.17573 0.20362 0.21260 Eigenvalues --- 0.22516 0.24184 0.24795 0.28129 0.29749 Eigenvalues --- 0.30816 0.31310 0.31424 0.33370 0.33439 Eigenvalues --- 0.34366 0.34479 0.35022 0.35102 0.38292 Eigenvalues --- 0.38368 0.38414 0.38589 0.40315 0.41666 Eigenvalues --- 0.59125 0.87911 0.88029 Eigenvectors required to have negative eigenvalues: R10 R13 D23 D19 D61 1 0.55149 0.55123 0.15675 -0.15670 -0.15136 D80 D16 D40 D82 D63 1 0.15135 -0.12600 0.12591 0.11400 -0.11400 RFO step: Lambda0=5.117961707D-06 Lambda=-7.21297696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02392964 RMS(Int)= 0.00039611 Iteration 2 RMS(Cart)= 0.00050015 RMS(Int)= 0.00013040 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R2 2.54069 0.00037 0.00000 0.00116 0.00129 2.54198 R3 2.81255 0.00003 0.00000 0.00030 0.00037 2.81292 R4 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R5 2.81253 0.00003 0.00000 0.00032 0.00039 2.81292 R6 2.79752 0.00028 0.00000 -0.00028 -0.00035 2.79717 R7 2.31852 0.00095 0.00000 0.00125 0.00125 2.31978 R8 2.05226 0.00002 0.00000 0.00051 0.00051 2.05277 R9 2.66050 0.00089 0.00000 0.00276 0.00264 2.66313 R10 4.15229 0.00185 0.00000 0.01644 0.01644 4.16872 R11 2.05225 0.00002 0.00000 0.00052 0.00052 2.05277 R12 2.79744 0.00028 0.00000 -0.00021 -0.00028 2.79716 R13 4.15334 0.00185 0.00000 0.01566 0.01566 4.16900 R14 2.31854 0.00095 0.00000 0.00124 0.00124 2.31978 R15 2.65452 0.00081 0.00000 0.00114 0.00111 2.65562 R16 2.04860 0.00023 0.00000 0.00112 0.00112 2.04972 R17 2.85519 0.00007 0.00000 0.00273 0.00281 2.85800 R18 2.64410 0.00006 0.00000 0.00108 0.00097 2.64506 R19 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 R20 2.65457 0.00081 0.00000 0.00109 0.00106 2.65563 R21 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 R22 2.04861 0.00023 0.00000 0.00111 0.00111 2.04972 R23 2.85523 0.00007 0.00000 0.00269 0.00277 2.85800 R24 2.06295 -0.00003 0.00000 -0.00041 -0.00041 2.06253 R25 2.08401 -0.00004 0.00000 -0.00013 -0.00013 2.08388 A1 2.13469 -0.00015 0.00000 -0.00060 -0.00045 2.13424 A2 2.01526 0.00014 0.00000 0.00249 0.00264 2.01789 A3 2.13271 -0.00001 0.00000 -0.00241 -0.00284 2.12987 A4 2.13470 -0.00015 0.00000 -0.00061 -0.00046 2.13425 A5 2.13269 -0.00001 0.00000 -0.00240 -0.00283 2.12986 A6 2.01527 0.00014 0.00000 0.00249 0.00263 2.01790 A7 2.03423 0.00012 0.00000 -0.00037 -0.00096 2.03327 A8 2.10557 -0.00009 0.00000 0.00104 0.00133 2.10690 A9 2.14338 -0.00003 0.00000 -0.00067 -0.00038 2.14300 A10 1.99226 -0.00011 0.00000 -0.00175 -0.00169 1.99057 A11 2.11090 -0.00017 0.00000 -0.00257 -0.00292 2.10799 A12 1.72169 0.00058 0.00000 0.01059 0.01075 1.73244 A13 2.09700 0.00003 0.00000 -0.00384 -0.00381 2.09320 A14 1.58765 0.00016 0.00000 0.00975 0.00971 1.59736 A15 1.77705 -0.00015 0.00000 -0.00084 -0.00082 1.77623 A16 2.09707 0.00003 0.00000 -0.00390 -0.00387 2.09320 A17 2.11097 -0.00017 0.00000 -0.00263 -0.00297 2.10800 A18 1.77682 -0.00015 0.00000 -0.00066 -0.00065 1.77617 A19 1.99233 -0.00011 0.00000 -0.00181 -0.00175 1.99058 A20 1.58747 0.00016 0.00000 0.00992 0.00989 1.59736 A21 1.72161 0.00058 0.00000 0.01066 0.01082 1.73243 A22 2.03422 0.00012 0.00000 -0.00036 -0.00095 2.03327 A23 2.10554 -0.00009 0.00000 0.00106 0.00135 2.10690 A24 2.14342 -0.00003 0.00000 -0.00071 -0.00041 2.14301 A25 1.75639 0.00142 0.00000 0.01767 0.01768 1.77407 A26 1.76335 -0.00010 0.00000 0.01203 0.01208 1.77543 A27 1.56137 -0.00046 0.00000 -0.00574 -0.00578 1.55560 A28 2.17388 -0.00032 0.00000 -0.00672 -0.00704 2.16684 A29 1.86161 -0.00024 0.00000 -0.00275 -0.00276 1.85885 A30 2.16230 0.00021 0.00000 -0.00152 -0.00154 2.16076 A31 1.90001 -0.00003 0.00000 0.00028 0.00031 1.90031 A32 2.18519 -0.00003 0.00000 -0.00032 -0.00035 2.18484 A33 2.19144 0.00002 0.00000 -0.00113 -0.00117 2.19026 A34 1.90001 -0.00003 0.00000 0.00028 0.00030 1.90031 A35 2.19143 0.00002 0.00000 -0.00113 -0.00117 2.19026 A36 2.18519 -0.00003 0.00000 -0.00031 -0.00035 2.18484 A37 1.75656 0.00142 0.00000 0.01754 0.01755 1.77411 A38 1.76346 -0.00010 0.00000 0.01190 0.01195 1.77540 A39 1.56163 -0.00046 0.00000 -0.00593 -0.00597 1.55567 A40 2.17378 -0.00032 0.00000 -0.00664 -0.00695 2.16683 A41 1.86156 -0.00024 0.00000 -0.00270 -0.00271 1.85885 A42 2.16222 0.00021 0.00000 -0.00147 -0.00148 2.16074 A43 1.73776 0.00018 0.00000 -0.00050 -0.00057 1.73718 A44 2.02607 0.00001 0.00000 0.00100 0.00103 2.02710 A45 1.89461 -0.00028 0.00000 -0.00378 -0.00378 1.89084 A46 2.02608 0.00001 0.00000 0.00099 0.00102 2.02710 A47 1.89457 -0.00028 0.00000 -0.00375 -0.00375 1.89082 A48 1.87720 0.00030 0.00000 0.00491 0.00490 1.88210 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10519 -0.00032 0.00000 -0.01810 -0.01807 3.08712 D3 -3.10519 0.00032 0.00000 0.01810 0.01808 -3.08711 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 3.06589 -0.00021 0.00000 -0.03844 -0.03841 3.02748 D6 -0.07910 -0.00023 0.00000 -0.04067 -0.04067 -0.11977 D7 -0.10978 -0.00052 0.00000 -0.05543 -0.05541 -0.16519 D8 3.02842 -0.00053 0.00000 -0.05767 -0.05767 2.97075 D9 0.10988 0.00052 0.00000 0.05534 0.05532 0.16520 D10 -3.02838 0.00053 0.00000 0.05763 0.05763 -2.97075 D11 -3.06579 0.00021 0.00000 0.03835 0.03832 -3.02747 D12 0.07914 0.00022 0.00000 0.04063 0.04063 0.11977 D13 -2.82400 0.00008 0.00000 -0.03378 -0.03372 -2.85772 D14 -0.10852 -0.00050 0.00000 -0.05451 -0.05449 -0.16301 D15 1.80143 -0.00034 0.00000 -0.04919 -0.04919 1.75224 D16 0.31417 0.00007 0.00000 -0.03611 -0.03608 0.27809 D17 3.02965 -0.00052 0.00000 -0.05685 -0.05685 2.97280 D18 -1.34358 -0.00036 0.00000 -0.05153 -0.05155 -1.39512 D19 -2.69059 0.00066 0.00000 0.02175 0.02176 -2.66883 D20 0.00022 0.00000 0.00000 -0.00017 -0.00017 0.00005 D21 1.88021 0.00055 0.00000 0.01147 0.01152 1.89173 D22 -0.00034 0.00000 0.00000 0.00031 0.00031 -0.00003 D23 2.69047 -0.00066 0.00000 -0.02161 -0.02162 2.66885 D24 -1.71272 -0.00011 0.00000 -0.00997 -0.00993 -1.72265 D25 1.71237 0.00011 0.00000 0.01030 0.01026 1.72263 D26 -1.88001 -0.00055 0.00000 -0.01163 -0.01168 -1.89168 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -0.98302 -0.00034 0.00000 -0.00616 -0.00597 -0.98899 D29 1.26236 -0.00016 0.00000 -0.00168 -0.00137 1.26100 D30 -2.84803 -0.00007 0.00000 -0.00309 -0.00282 -2.85085 D31 -2.98331 -0.00030 0.00000 -0.00702 -0.00707 -2.99038 D32 -0.73793 -0.00013 0.00000 -0.00254 -0.00246 -0.74040 D33 1.43486 -0.00003 0.00000 -0.00395 -0.00392 1.43095 D34 1.18605 -0.00036 0.00000 -0.00541 -0.00551 1.18054 D35 -2.85176 -0.00018 0.00000 -0.00093 -0.00090 -2.85266 D36 -0.67896 -0.00009 0.00000 -0.00234 -0.00236 -0.68132 D37 0.10820 0.00050 0.00000 0.05477 0.05475 0.16295 D38 -3.02991 0.00052 0.00000 0.05705 0.05706 -2.97286 D39 2.82421 -0.00008 0.00000 0.03358 0.03352 2.85773 D40 -0.31391 -0.00007 0.00000 0.03586 0.03583 -0.27808 D41 -1.80144 0.00034 0.00000 0.04921 0.04920 -1.75224 D42 1.34363 0.00036 0.00000 0.05149 0.05151 1.39514 D43 -1.18601 0.00036 0.00000 0.00538 0.00548 -1.18053 D44 2.85180 0.00018 0.00000 0.00089 0.00087 2.85267 D45 0.67900 0.00009 0.00000 0.00230 0.00232 0.68132 D46 2.98336 0.00030 0.00000 0.00698 0.00703 2.99039 D47 0.73798 0.00013 0.00000 0.00249 0.00242 0.74040 D48 -1.43482 0.00003 0.00000 0.00390 0.00387 -1.43095 D49 0.98303 0.00034 0.00000 0.00615 0.00596 0.98899 D50 -1.26235 0.00016 0.00000 0.00166 0.00135 -1.26100 D51 2.84803 0.00007 0.00000 0.00307 0.00280 2.85084 D52 1.28248 -0.00041 0.00000 -0.00647 -0.00657 1.27591 D53 -1.74182 -0.00011 0.00000 0.00396 0.00393 -1.73789 D54 -3.05550 0.00046 0.00000 0.02041 0.02024 -3.03526 D55 0.20339 0.00076 0.00000 0.03083 0.03074 0.23413 D56 -0.33452 -0.00031 0.00000 -0.00526 -0.00527 -0.33979 D57 2.92437 -0.00001 0.00000 0.00517 0.00523 2.92960 D58 -1.25968 -0.00078 0.00000 -0.00860 -0.00861 -1.26829 D59 0.92861 -0.00063 0.00000 -0.00718 -0.00718 0.92144 D60 3.04458 -0.00045 0.00000 -0.00299 -0.00299 3.04160 D61 0.50208 0.00056 0.00000 0.00800 0.00799 0.51007 D62 2.69038 0.00071 0.00000 0.00941 0.00942 2.69980 D63 -1.47684 0.00088 0.00000 0.01360 0.01361 -1.46323 D64 -3.05662 -0.00036 0.00000 -0.01903 -0.01907 -3.07569 D65 -0.86832 -0.00022 0.00000 -0.01761 -0.01764 -0.88596 D66 1.24765 -0.00004 0.00000 -0.01343 -0.01345 1.23420 D67 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D68 -3.02380 0.00031 0.00000 0.01043 0.01049 -3.01331 D69 3.02368 -0.00031 0.00000 -0.01031 -0.01037 3.01331 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 -1.28266 0.00042 0.00000 0.00656 0.00666 -1.27599 D72 3.05510 -0.00045 0.00000 -0.02008 -0.01991 3.03519 D73 0.33466 0.00031 0.00000 0.00511 0.00513 0.33979 D74 1.74158 0.00011 0.00000 -0.00380 -0.00377 1.73781 D75 -0.20385 -0.00076 0.00000 -0.03044 -0.03034 -0.23419 D76 -2.92429 0.00001 0.00000 -0.00524 -0.00530 -2.92959 D77 1.25989 0.00077 0.00000 0.00845 0.00846 1.26834 D78 -0.92840 0.00063 0.00000 0.00702 0.00702 -0.92138 D79 -3.04435 0.00045 0.00000 0.00283 0.00282 -3.04153 D80 -0.50212 -0.00056 0.00000 -0.00795 -0.00795 -0.51007 D81 -2.69041 -0.00071 0.00000 -0.00938 -0.00939 -2.69980 D82 1.47683 -0.00088 0.00000 -0.01357 -0.01359 1.46324 D83 3.05711 0.00036 0.00000 0.01860 0.01864 3.07575 D84 0.86883 0.00021 0.00000 0.01717 0.01720 0.88603 D85 -1.24712 0.00004 0.00000 0.01297 0.01300 -1.23412 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.130851 0.001800 NO RMS Displacement 0.023956 0.001200 NO Predicted change in Energy=-3.786931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979163 0.673866 0.554197 2 1 0 -2.650540 1.255089 1.181758 3 6 0 -1.980026 -0.671292 0.554232 4 1 0 -2.652150 -1.251621 1.181820 5 6 0 -1.106699 -1.461386 -0.356146 6 6 0 -0.081445 -0.704602 -1.109223 7 1 0 0.339755 -1.246910 -1.950944 8 6 0 -0.080567 0.704667 -1.109280 9 1 0 0.341330 1.246389 -1.951029 10 6 0 -1.104832 1.462799 -0.356225 11 8 0 -1.250796 -2.675522 -0.465911 12 8 0 -1.247381 2.677114 -0.466044 13 6 0 1.682346 1.153525 0.138806 14 6 0 1.260307 0.699080 1.399845 15 6 0 1.259351 -0.700628 1.399846 16 6 0 1.680766 -1.155650 0.138805 17 1 0 1.864536 2.194971 -0.103466 18 1 0 0.875868 1.328984 2.194513 19 1 0 0.874053 -1.330007 2.194513 20 1 0 1.861590 -2.197341 -0.103441 21 6 0 2.409143 -0.001557 -0.513009 22 1 0 2.431237 -0.001568 -1.604232 23 1 0 3.451830 -0.002277 -0.154061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087382 0.000000 3 C 1.345159 2.134086 0.000000 4 H 2.134086 2.506711 1.087382 0.000000 5 C 2.479763 3.482504 1.488535 2.190379 0.000000 6 C 2.875496 3.960964 2.524441 3.486637 1.480200 7 H 3.916950 5.001568 3.462459 4.331943 2.163702 8 C 2.524435 3.486629 2.875497 3.960966 2.512359 9 H 3.462460 4.331941 3.916954 5.001572 3.460128 10 C 1.488535 2.190376 2.479766 3.482506 2.924185 11 O 3.576247 4.485956 2.364193 2.589654 1.227574 12 O 2.364191 2.589645 3.576249 4.485955 4.142349 13 C 3.716082 4.457798 4.112846 5.065616 3.855063 14 C 3.348123 3.956189 3.618389 4.377225 3.654290 15 C 3.618332 4.377172 3.348057 3.956131 3.043099 16 C 4.112756 5.065533 3.715990 4.457719 2.847528 17 H 4.185726 4.787598 4.840319 5.825068 4.718160 18 H 3.357233 3.669698 3.853278 4.486868 4.268793 19 H 3.853179 4.486775 3.357111 3.669578 3.232105 20 H 4.840217 5.824974 4.185615 4.787498 3.068587 21 C 4.566438 5.481951 4.566438 5.481952 3.810099 22 H 4.956476 5.930041 4.956484 5.930054 4.025640 23 H 5.518559 6.372151 5.518544 6.372128 4.790619 6 7 8 9 10 6 C 0.000000 7 H 1.086279 0.000000 8 C 1.409270 2.166500 0.000000 9 H 2.166504 2.493300 1.086278 0.000000 10 C 2.512360 3.460127 1.480194 2.163704 0.000000 11 O 2.380285 2.603095 3.634424 4.485736 4.142346 12 O 3.634431 4.485744 2.380285 2.603105 1.227576 13 C 2.849767 3.454229 2.206140 2.484826 2.847642 14 C 3.172704 3.982723 2.844941 3.517446 3.043178 15 C 2.844851 3.517367 3.172688 3.982712 3.654252 16 C 2.205994 2.484691 2.849700 3.454169 3.854982 17 H 3.633994 4.193409 2.648791 2.575549 3.068731 18 H 3.995822 4.909935 3.495653 4.180678 3.232235 19 H 3.495538 4.180574 3.995779 4.909901 4.268725 20 H 2.648632 2.575377 3.633915 4.193333 4.718069 21 C 2.655706 2.810860 2.655739 2.810894 3.810110 22 H 2.655723 2.458737 2.655731 2.458735 4.025627 23 H 3.726880 3.803014 3.726935 3.803088 4.790667 11 12 13 14 15 11 O 0.000000 12 O 5.352637 0.000000 13 C 4.861132 3.357151 0.000000 14 C 4.601589 3.699008 1.405296 0.000000 15 C 3.698931 4.601563 2.281891 1.399708 0.000000 16 C 3.357045 4.861066 2.309175 2.281892 1.405297 17 H 5.792957 3.169850 1.084665 2.205159 3.318235 18 H 5.257054 3.661175 2.215202 1.084467 2.213115 19 H 3.661045 5.257002 3.323733 2.213116 1.084467 20 H 3.169698 5.792883 3.364389 3.318232 2.205156 21 C 4.532931 4.532952 1.512387 2.338745 2.338746 22 H 4.690753 4.690740 2.221095 3.299464 3.299467 23 H 5.418319 5.418400 2.133712 2.776563 2.776560 16 17 18 19 20 16 C 0.000000 17 H 3.364390 0.000000 18 H 3.323733 2.647282 0.000000 19 H 2.215203 4.322873 2.658991 0.000000 20 H 1.084666 4.392312 4.322870 2.647280 0.000000 21 C 1.512390 2.299795 3.384072 3.384074 2.299788 22 H 2.221100 2.719969 4.315090 4.315094 2.719979 23 H 2.133707 2.711081 3.731439 3.731434 2.711039 21 22 23 21 C 0.000000 22 H 1.091446 0.000000 23 H 1.102742 1.773304 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 -1.919305 0.672634 0.710088 2 1 0 -2.546573 1.253430 1.382107 3 6 0 -1.919343 -0.672525 0.710094 4 1 0 -2.546647 -1.253280 1.382115 5 6 0 -1.109798 -1.462062 -0.257897 6 6 0 -0.138876 -0.704631 -1.079238 7 1 0 0.224140 -1.246661 -1.947814 8 6 0 -0.138863 0.704638 -1.079263 9 1 0 0.224185 1.246639 -1.947843 10 6 0 -1.109725 1.462124 -0.257912 11 8 0 -1.260320 -2.676283 -0.357636 12 8 0 -1.260187 2.676354 -0.357652 13 6 0 1.704957 1.154548 0.045443 14 6 0 1.370373 0.699814 1.332349 15 6 0 1.370272 -0.699894 1.332323 16 6 0 1.704790 -1.154628 0.045399 17 1 0 1.869527 2.196110 -0.208647 18 1 0 1.040762 1.329463 2.151475 19 1 0 1.040574 -1.329528 2.151426 20 1 0 1.869269 -2.196202 -0.208708 21 6 0 2.386210 -0.000073 -0.654598 22 1 0 2.333669 -0.000045 -1.744779 23 1 0 3.450992 -0.000163 -0.367755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0444423 0.9915865 0.6659544 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 776.3968003312 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= 6.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex_2_2molecules_2ndTSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000002 -0.008177 -0.000076 Ang= -0.94 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) = -575.529136492 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000020363 -0.000086450 0.000019721 2 1 0.000020928 -0.000050800 0.000031650 3 6 0.000021032 0.000086392 0.000019239 4 1 0.000021272 0.000050521 0.000031689 5 6 -0.000084280 -0.000219519 0.000042077 6 6 -0.000057916 -0.000216448 -0.000226372 7 1 -0.000015185 0.000057213 0.000057757 8 6 -0.000058349 0.000217750 -0.000225713 9 1 -0.000013673 -0.000056609 0.000058865 10 6 -0.000081255 0.000220115 0.000041068 11 8 -0.000119908 0.000406959 -0.000103814 12 8 -0.000120922 -0.000407453 -0.000103820 13 6 0.000120603 -0.000120105 0.000053440 14 6 0.000180560 -0.000102812 0.000063888 15 6 0.000183689 0.000103671 0.000068438 16 6 0.000122212 0.000116561 0.000050148 17 1 0.000088473 -0.000028222 0.000046087 18 1 -0.000050381 -0.000017126 -0.000059138 19 1 -0.000049812 0.000017362 -0.000059094 20 1 0.000088515 0.000028261 0.000047108 21 6 -0.000075329 0.000000576 0.000061234 22 1 -0.000043513 -0.000000291 0.000049492 23 1 -0.000097124 0.000000453 0.000036052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407453 RMS 0.000117675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379676 RMS 0.000075499 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02707 0.00324 0.00540 0.00648 0.00832 Eigenvalues --- 0.01181 0.01227 0.01446 0.01527 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02750 0.03100 Eigenvalues --- 0.03330 0.03521 0.03709 0.03978 0.04175 Eigenvalues --- 0.04459 0.04586 0.05156 0.05307 0.05533 Eigenvalues --- 0.06307 0.07484 0.07631 0.09404 0.09689 Eigenvalues --- 0.10228 0.10498 0.10925 0.11856 0.13835 Eigenvalues --- 0.15730 0.15923 0.17544 0.20359 0.21246 Eigenvalues --- 0.22510 0.24144 0.24790 0.28126 0.29747 Eigenvalues --- 0.30814 0.31285 0.31403 0.33366 0.33438 Eigenvalues --- 0.34365 0.34478 0.35022 0.35101 0.38292 Eigenvalues --- 0.38368 0.38414 0.38589 0.40303 0.41659 Eigenvalues --- 0.59110 0.87875 0.88024 Eigenvectors required to have negative eigenvalues: R10 R13 D23 D19 D80 1 -0.55341 -0.55306 -0.15427 0.15421 -0.15090 D61 D16 D40 D13 D39 1 0.15090 0.13020 -0.13008 0.11628 -0.11619 RFO step: Lambda0=1.926122841D-06 Lambda=-2.18785724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00497725 RMS(Int)= 0.00002070 Iteration 2 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R2 2.54198 -0.00023 0.00000 -0.00035 -0.00034 2.54164 R3 2.81292 -0.00004 0.00000 -0.00014 -0.00014 2.81279 R4 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R5 2.81292 -0.00004 0.00000 -0.00014 -0.00014 2.81278 R6 2.79717 0.00005 0.00000 0.00023 0.00023 2.79740 R7 2.31978 -0.00038 0.00000 -0.00048 -0.00048 2.31930 R8 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05258 R9 2.66313 0.00003 0.00000 0.00136 0.00136 2.66449 R10 4.16872 0.00028 0.00000 -0.00228 -0.00228 4.16644 R11 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05257 R12 2.79716 0.00005 0.00000 0.00023 0.00023 2.79739 R13 4.16900 0.00028 0.00000 -0.00240 -0.00240 4.16660 R14 2.31978 -0.00038 0.00000 -0.00049 -0.00049 2.31930 R15 2.65562 -0.00004 0.00000 0.00072 0.00072 2.65634 R16 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R17 2.85800 -0.00015 0.00000 -0.00041 -0.00041 2.85759 R18 2.64506 -0.00015 0.00000 -0.00096 -0.00097 2.64410 R19 2.04935 -0.00003 0.00000 -0.00006 -0.00006 2.04928 R20 2.65563 -0.00004 0.00000 0.00073 0.00073 2.65635 R21 2.04935 -0.00003 0.00000 -0.00007 -0.00007 2.04928 R22 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R23 2.85800 -0.00015 0.00000 -0.00041 -0.00041 2.85759 R24 2.06253 -0.00005 0.00000 -0.00016 -0.00016 2.06238 R25 2.08388 -0.00008 0.00000 -0.00028 -0.00028 2.08360 A1 2.13424 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A2 2.01789 0.00005 0.00000 0.00071 0.00072 2.01861 A3 2.12987 -0.00001 0.00000 -0.00077 -0.00079 2.12907 A4 2.13425 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A5 2.12986 -0.00001 0.00000 -0.00077 -0.00079 2.12907 A6 2.01790 0.00005 0.00000 0.00070 0.00071 2.01861 A7 2.03327 0.00008 0.00000 0.00019 0.00016 2.03343 A8 2.10690 -0.00008 0.00000 -0.00001 0.00001 2.10691 A9 2.14300 0.00000 0.00000 -0.00019 -0.00018 2.14282 A10 1.99057 0.00005 0.00000 -0.00030 -0.00030 1.99027 A11 2.10799 -0.00008 0.00000 -0.00120 -0.00122 2.10677 A12 1.73244 0.00012 0.00000 0.00326 0.00326 1.73570 A13 2.09320 0.00000 0.00000 -0.00074 -0.00074 2.09245 A14 1.59736 0.00000 0.00000 0.00202 0.00202 1.59938 A15 1.77623 -0.00004 0.00000 -0.00014 -0.00014 1.77609 A16 2.09320 0.00000 0.00000 -0.00074 -0.00074 2.09246 A17 2.10800 -0.00008 0.00000 -0.00120 -0.00122 2.10678 A18 1.77617 -0.00004 0.00000 -0.00012 -0.00012 1.77605 A19 1.99058 0.00005 0.00000 -0.00030 -0.00030 1.99028 A20 1.59736 0.00000 0.00000 0.00201 0.00200 1.59936 A21 1.73243 0.00012 0.00000 0.00326 0.00326 1.73569 A22 2.03327 0.00008 0.00000 0.00019 0.00016 2.03343 A23 2.10690 -0.00008 0.00000 -0.00001 0.00001 2.10691 A24 2.14301 0.00000 0.00000 -0.00019 -0.00018 2.14283 A25 1.77407 0.00008 0.00000 0.00206 0.00206 1.77614 A26 1.77543 -0.00001 0.00000 0.00224 0.00224 1.77768 A27 1.55560 -0.00001 0.00000 -0.00005 -0.00005 1.55555 A28 2.16684 -0.00002 0.00000 -0.00055 -0.00056 2.16628 A29 1.85885 -0.00002 0.00000 -0.00057 -0.00058 1.85827 A30 2.16076 0.00001 0.00000 -0.00099 -0.00099 2.15977 A31 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A32 2.18484 -0.00002 0.00000 -0.00015 -0.00015 2.18469 A33 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A34 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A35 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A36 2.18484 -0.00002 0.00000 -0.00015 -0.00015 2.18469 A37 1.77411 0.00008 0.00000 0.00205 0.00205 1.77616 A38 1.77540 -0.00001 0.00000 0.00227 0.00227 1.77768 A39 1.55567 -0.00001 0.00000 -0.00007 -0.00008 1.55559 A40 2.16683 -0.00002 0.00000 -0.00055 -0.00056 2.16627 A41 1.85885 -0.00003 0.00000 -0.00058 -0.00058 1.85826 A42 2.16074 0.00002 0.00000 -0.00098 -0.00098 2.15976 A43 1.73718 0.00004 0.00000 -0.00001 -0.00001 1.73717 A44 2.02710 0.00000 0.00000 -0.00010 -0.00010 2.02699 A45 1.89084 -0.00004 0.00000 -0.00021 -0.00021 1.89062 A46 2.02710 0.00000 0.00000 -0.00011 -0.00011 2.02699 A47 1.89082 -0.00004 0.00000 -0.00020 -0.00020 1.89062 A48 1.88210 0.00004 0.00000 0.00056 0.00056 1.88266 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.08712 -0.00004 0.00000 -0.00337 -0.00337 3.08375 D3 -3.08711 0.00004 0.00000 0.00336 0.00336 -3.08374 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.02748 -0.00004 0.00000 -0.00904 -0.00904 3.01845 D6 -0.11977 -0.00007 0.00000 -0.01043 -0.01043 -0.13020 D7 -0.16519 -0.00008 0.00000 -0.01221 -0.01221 -0.17740 D8 2.97075 -0.00011 0.00000 -0.01360 -0.01361 2.95714 D9 0.16520 0.00008 0.00000 0.01221 0.01221 0.17741 D10 -2.97075 0.00011 0.00000 0.01361 0.01361 -2.95714 D11 -3.02747 0.00004 0.00000 0.00903 0.00903 -3.01844 D12 0.11977 0.00007 0.00000 0.01043 0.01043 0.13020 D13 -2.85772 0.00000 0.00000 -0.00667 -0.00667 -2.86439 D14 -0.16301 -0.00007 0.00000 -0.01199 -0.01199 -0.17500 D15 1.75224 -0.00006 0.00000 -0.01038 -0.01038 1.74187 D16 0.27809 -0.00004 0.00000 -0.00809 -0.00809 0.27000 D17 2.97280 -0.00010 0.00000 -0.01342 -0.01342 2.95939 D18 -1.39512 -0.00010 0.00000 -0.01180 -0.01180 -1.40693 D19 -2.66883 0.00006 0.00000 0.00552 0.00552 -2.66332 D20 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D21 1.89173 0.00009 0.00000 0.00342 0.00342 1.89515 D22 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D23 2.66885 -0.00006 0.00000 -0.00555 -0.00555 2.66329 D24 -1.72265 0.00003 0.00000 -0.00211 -0.00211 -1.72476 D25 1.72263 -0.00003 0.00000 0.00209 0.00209 1.72471 D26 -1.89168 -0.00009 0.00000 -0.00345 -0.00345 -1.89513 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -0.98899 0.00004 0.00000 -0.00040 -0.00039 -0.98938 D29 1.26100 0.00005 0.00000 0.00086 0.00087 1.26186 D30 -2.85085 0.00006 0.00000 0.00011 0.00012 -2.85073 D31 -2.99038 -0.00002 0.00000 -0.00083 -0.00083 -2.99121 D32 -0.74040 -0.00001 0.00000 0.00043 0.00043 -0.73996 D33 1.43095 0.00000 0.00000 -0.00031 -0.00031 1.43063 D34 1.18054 -0.00002 0.00000 -0.00056 -0.00056 1.17998 D35 -2.85266 0.00000 0.00000 0.00070 0.00070 -2.85196 D36 -0.68132 0.00001 0.00000 -0.00005 -0.00005 -0.68137 D37 0.16295 0.00007 0.00000 0.01202 0.01202 0.17497 D38 -2.97286 0.00010 0.00000 0.01344 0.01344 -2.95941 D39 2.85773 0.00000 0.00000 0.00669 0.00669 2.86442 D40 -0.27808 0.00004 0.00000 0.00812 0.00811 -0.26996 D41 -1.75224 0.00006 0.00000 0.01038 0.01038 -1.74185 D42 1.39514 0.00010 0.00000 0.01180 0.01181 1.40695 D43 -1.18053 0.00002 0.00000 0.00057 0.00057 -1.17996 D44 2.85267 0.00000 0.00000 -0.00069 -0.00069 2.85198 D45 0.68132 -0.00001 0.00000 0.00006 0.00006 0.68138 D46 2.99039 0.00002 0.00000 0.00083 0.00083 2.99123 D47 0.74040 0.00001 0.00000 -0.00043 -0.00043 0.73998 D48 -1.43095 0.00000 0.00000 0.00033 0.00033 -1.43062 D49 0.98899 -0.00004 0.00000 0.00041 0.00040 0.98939 D50 -1.26100 -0.00005 0.00000 -0.00084 -0.00085 -1.26186 D51 2.85084 -0.00006 0.00000 -0.00009 -0.00010 2.85074 D52 1.27591 0.00001 0.00000 -0.00068 -0.00069 1.27523 D53 -1.73789 0.00002 0.00000 0.00057 0.00057 -1.73732 D54 -3.03526 0.00005 0.00000 0.00368 0.00368 -3.03158 D55 0.23413 0.00006 0.00000 0.00494 0.00493 0.23906 D56 -0.33979 0.00000 0.00000 -0.00114 -0.00114 -0.34093 D57 2.92960 0.00001 0.00000 0.00012 0.00012 2.92971 D58 -1.26829 -0.00006 0.00000 -0.00030 -0.00030 -1.26859 D59 0.92144 -0.00004 0.00000 -0.00050 -0.00050 0.92094 D60 3.04160 -0.00002 0.00000 0.00000 0.00000 3.04160 D61 0.51007 0.00002 0.00000 0.00182 0.00181 0.51189 D62 2.69980 0.00004 0.00000 0.00161 0.00161 2.70141 D63 -1.46323 0.00006 0.00000 0.00211 0.00211 -1.46111 D64 -3.07569 -0.00004 0.00000 -0.00284 -0.00284 -3.07853 D65 -0.88596 -0.00002 0.00000 -0.00304 -0.00304 -0.88900 D66 1.23420 0.00000 0.00000 -0.00254 -0.00254 1.23166 D67 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D68 -3.01331 0.00002 0.00000 0.00128 0.00128 -3.01203 D69 3.01331 -0.00002 0.00000 -0.00129 -0.00129 3.01202 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.27599 -0.00001 0.00000 0.00074 0.00074 -1.27525 D72 3.03519 -0.00005 0.00000 -0.00365 -0.00365 3.03154 D73 0.33979 0.00000 0.00000 0.00116 0.00116 0.34095 D74 1.73781 -0.00002 0.00000 -0.00053 -0.00053 1.73728 D75 -0.23419 -0.00006 0.00000 -0.00492 -0.00492 -0.23911 D76 -2.92959 -0.00001 0.00000 -0.00011 -0.00011 -2.92970 D77 1.26834 0.00006 0.00000 0.00027 0.00027 1.26861 D78 -0.92138 0.00004 0.00000 0.00047 0.00047 -0.92091 D79 -3.04153 0.00002 0.00000 -0.00004 -0.00004 -3.04157 D80 -0.51007 -0.00002 0.00000 -0.00182 -0.00182 -0.51190 D81 -2.69980 -0.00004 0.00000 -0.00162 -0.00162 -2.70142 D82 1.46324 -0.00006 0.00000 -0.00213 -0.00213 1.46111 D83 3.07575 0.00004 0.00000 0.00283 0.00283 3.07858 D84 0.88603 0.00002 0.00000 0.00303 0.00303 0.88906 D85 -1.23412 0.00000 0.00000 0.00252 0.00252 -1.23160 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.027107 0.001800 NO RMS Displacement 0.004978 0.001200 NO Predicted change in Energy=-1.000570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974896 0.673783 0.557529 2 1 0 -2.643287 1.254919 1.188286 3 6 0 -1.975762 -0.671195 0.557566 4 1 0 -2.644899 -1.251438 1.188353 5 6 0 -1.109480 -1.460250 -0.360295 6 6 0 -0.080050 -0.704961 -1.109404 7 1 0 0.340373 -1.246517 -1.951865 8 6 0 -0.079157 0.705026 -1.109452 9 1 0 0.341986 1.246002 -1.951925 10 6 0 -1.107602 1.461676 -0.360375 11 8 0 -1.263121 -2.671990 -0.480250 12 8 0 -1.259688 2.673608 -0.480388 13 6 0 1.681507 1.153343 0.139762 14 6 0 1.260848 0.698813 1.401655 15 6 0 1.259927 -0.700383 1.401667 16 6 0 1.679971 -1.155487 0.139770 17 1 0 1.866402 2.194617 -0.101275 18 1 0 0.876336 1.328719 2.196238 19 1 0 0.874586 -1.329770 2.196260 20 1 0 1.863520 -2.197008 -0.101231 21 6 0 2.408721 -0.001557 -0.511410 22 1 0 2.431411 -0.001576 -1.602537 23 1 0 3.450868 -0.002250 -0.151353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087345 0.000000 3 C 1.344978 2.133850 0.000000 4 H 2.133851 2.506358 1.087345 0.000000 5 C 2.479000 3.481782 1.488461 2.190759 0.000000 6 C 2.875768 3.961148 2.524609 3.486658 1.480322 7 H 3.917280 5.001995 3.463050 4.332764 2.163528 8 C 2.524604 3.486652 2.875768 3.961148 2.512215 9 H 3.463053 4.332766 3.917288 5.002003 3.458878 10 C 1.488463 2.190759 2.479003 3.481786 2.921927 11 O 3.574606 4.484360 2.363916 2.590659 1.227318 12 O 2.363915 2.590655 3.574608 4.484361 4.138329 13 C 3.711306 4.451243 4.108420 5.059675 3.856233 14 C 3.344132 3.949310 3.614561 4.370794 3.658480 15 C 3.614552 4.370792 3.344105 3.949283 3.048934 16 C 4.108382 5.059644 3.711263 4.451206 2.850260 17 H 4.183603 4.783648 4.838303 5.821536 4.720277 18 H 3.353182 3.661851 3.849593 4.480194 4.272900 19 H 3.849573 4.480186 3.353137 3.661802 3.238753 20 H 4.838268 5.821509 4.183563 4.783616 3.073867 21 C 4.562326 5.476357 4.562326 5.476357 3.811609 22 H 4.953538 5.926216 4.953545 5.926226 4.026017 23 H 5.513479 6.365047 5.513471 6.365034 4.792306 6 7 8 9 10 6 C 0.000000 7 H 1.086176 0.000000 8 C 1.409987 2.166607 0.000000 9 H 2.166612 2.492520 1.086176 0.000000 10 C 2.512215 3.458870 1.480315 2.163528 0.000000 11 O 2.380063 2.601695 3.633443 4.482506 4.138327 12 O 3.633447 4.482502 2.380061 2.601700 1.227319 13 C 2.848998 3.454399 2.204872 2.485569 2.850321 14 C 3.173958 3.984681 2.846280 3.519975 3.048977 15 C 2.846232 3.519946 3.173963 3.984672 3.658481 16 C 2.204786 2.485507 2.848964 3.454350 3.856196 17 H 3.634907 4.194622 2.649623 2.578492 3.073928 18 H 3.997224 4.911809 3.497077 4.183256 3.238819 19 H 3.497018 4.183212 3.997218 4.911792 4.272894 20 H 2.649544 2.578421 3.634873 4.194573 4.720242 21 C 2.654498 2.811211 2.654516 2.811206 3.811612 22 H 2.654311 2.458527 2.654312 2.458499 4.026001 23 H 3.725459 3.803318 3.725489 3.803332 4.792328 11 12 13 14 15 11 O 0.000000 12 O 5.345600 0.000000 13 C 4.867076 3.368445 0.000000 14 C 4.612408 3.714163 1.405677 0.000000 15 C 3.714111 4.612419 2.281762 1.399197 0.000000 16 C 3.368382 4.867049 2.308831 2.281764 1.405682 17 H 5.798397 3.185216 1.084682 2.205203 3.317781 18 H 5.267499 3.679083 2.215435 1.084433 2.212633 19 H 3.679002 5.267505 3.323576 2.212633 1.084433 20 H 3.185145 5.798370 3.363935 3.317779 2.205201 21 C 4.540332 4.540341 1.512170 2.338364 2.338364 22 H 4.694700 4.694682 2.220765 3.299384 3.299386 23 H 5.427465 5.427506 2.133256 2.774799 2.774794 16 17 18 19 20 16 C 0.000000 17 H 3.363934 0.000000 18 H 3.323579 2.647371 0.000000 19 H 2.215440 4.322461 2.658490 0.000000 20 H 1.084683 4.391625 4.322459 2.647368 0.000000 21 C 1.512173 2.299021 3.383666 3.383666 2.299020 22 H 2.220767 2.719611 4.314932 4.314935 2.719622 23 H 2.133257 2.709107 3.729729 3.729722 2.709086 21 22 23 21 C 0.000000 22 H 1.091363 0.000000 23 H 1.102592 1.773479 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 -1.910818 0.672484 0.721004 2 1 0 -2.532754 1.253172 1.397995 3 6 0 -1.910812 -0.672494 0.721007 4 1 0 -2.532743 -1.253186 1.397999 5 6 0 -1.111894 -1.460964 -0.256522 6 6 0 -0.139168 -0.704990 -1.077291 7 1 0 0.220267 -1.246253 -1.947705 8 6 0 -0.139190 0.704997 -1.077302 9 1 0 0.220266 1.246266 -1.947702 10 6 0 -1.111908 1.460962 -0.256528 11 8 0 -1.272940 -2.672801 -0.365267 12 8 0 -1.272970 2.672798 -0.365269 13 6 0 1.706028 1.154423 0.042808 14 6 0 1.377000 0.699589 1.331526 15 6 0 1.376983 -0.699607 1.331503 16 6 0 1.705984 -1.154407 0.042761 17 1 0 1.872538 2.195823 -0.210762 18 1 0 1.049901 1.329227 2.151621 19 1 0 1.049871 -1.329263 2.151579 20 1 0 1.872496 -2.195803 -0.210825 21 6 0 2.385548 0.000011 -0.658793 22 1 0 2.330134 0.000034 -1.748749 23 1 0 3.450779 -0.000016 -0.374201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0447616 0.9890555 0.6659043 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 776.2732386504 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= 6.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex_2_2molecules_2ndTSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 -0.001273 -0.000016 Ang= -0.15 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) = -575.529147328 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 -0.000007293 -0.000019879 0.000015074 2 1 -0.000000632 -0.000004021 0.000007359 3 6 -0.000007327 0.000019902 0.000015161 4 1 -0.000000618 0.000004029 0.000007363 5 6 0.000015266 -0.000039497 -0.000004060 6 6 -0.000006016 -0.000049006 0.000022416 7 1 0.000017780 -0.000003382 0.000003543 8 6 -0.000004605 0.000049083 0.000023221 9 1 0.000017590 0.000003386 0.000003356 10 6 0.000015167 0.000039698 -0.000003652 11 8 -0.000017163 0.000051840 -0.000001404 12 8 -0.000017242 -0.000051875 -0.000001438 13 6 0.000029024 -0.000021450 0.000012582 14 6 -0.000024058 0.000076886 -0.000044895 15 6 -0.000024084 -0.000076798 -0.000045523 16 6 0.000030101 0.000021108 0.000014058 17 1 0.000002064 -0.000003062 0.000006132 18 1 -0.000007919 -0.000000424 -0.000004262 19 1 -0.000007848 0.000000426 -0.000004232 20 1 0.000002039 0.000003074 0.000005989 21 6 -0.000006005 -0.000000014 -0.000029417 22 1 -0.000002281 0.000000045 -0.000003694 23 1 0.000004062 -0.000000069 0.000006323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076886 RMS 0.000023770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049138 RMS 0.000013998 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02689 0.00324 0.00540 0.00594 0.00832 Eigenvalues --- 0.01179 0.01227 0.01446 0.01522 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02755 0.03100 Eigenvalues --- 0.03330 0.03521 0.03709 0.03977 0.04178 Eigenvalues --- 0.04458 0.04583 0.05154 0.05307 0.05532 Eigenvalues --- 0.06307 0.07483 0.07633 0.09402 0.09700 Eigenvalues --- 0.10229 0.10508 0.10924 0.11855 0.13835 Eigenvalues --- 0.15746 0.15921 0.17536 0.20358 0.21254 Eigenvalues --- 0.22507 0.24132 0.24790 0.28125 0.29739 Eigenvalues --- 0.30814 0.31298 0.31395 0.33365 0.33439 Eigenvalues --- 0.34365 0.34479 0.35022 0.35100 0.38292 Eigenvalues --- 0.38367 0.38413 0.38589 0.40294 0.41661 Eigenvalues --- 0.59106 0.87867 0.88022 Eigenvectors required to have negative eigenvalues: R10 R13 D23 D19 D80 1 -0.55307 -0.55275 -0.15438 0.15432 -0.15063 D61 D16 D40 D13 D39 1 0.15063 0.13110 -0.13099 0.11730 -0.11721 RFO step: Lambda0=1.211300595D-09 Lambda=-3.29736081D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053052 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R2 2.54164 -0.00002 0.00000 -0.00005 -0.00005 2.54159 R3 2.81279 0.00002 0.00000 0.00007 0.00007 2.81286 R4 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R5 2.81278 0.00002 0.00000 0.00007 0.00007 2.81286 R6 2.79740 0.00001 0.00000 0.00001 0.00001 2.79741 R7 2.31930 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R8 2.05258 0.00001 0.00000 0.00002 0.00002 2.05259 R9 2.66449 0.00003 0.00000 0.00017 0.00017 2.66466 R10 4.16644 -0.00003 0.00000 -0.00039 -0.00039 4.16606 R11 2.05257 0.00001 0.00000 0.00002 0.00002 2.05259 R12 2.79739 0.00001 0.00000 0.00002 0.00002 2.79741 R13 4.16660 -0.00003 0.00000 -0.00053 -0.00053 4.16607 R14 2.31930 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R15 2.65634 -0.00004 0.00000 -0.00006 -0.00006 2.65629 R16 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R17 2.85759 0.00001 0.00000 -0.00001 -0.00001 2.85758 R18 2.64410 0.00005 0.00000 0.00011 0.00011 2.64421 R19 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 R20 2.65635 -0.00004 0.00000 -0.00007 -0.00007 2.65629 R21 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 R22 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R23 2.85759 0.00001 0.00000 -0.00001 -0.00001 2.85758 R24 2.06238 0.00000 0.00000 0.00001 0.00001 2.06238 R25 2.08360 0.00001 0.00000 0.00002 0.00002 2.08362 A1 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A2 2.01861 0.00001 0.00000 0.00007 0.00007 2.01868 A3 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A4 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A5 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A6 2.01861 0.00001 0.00000 0.00006 0.00006 2.01868 A7 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A8 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A9 2.14282 0.00001 0.00000 0.00004 0.00004 2.14287 A10 1.99027 0.00001 0.00000 0.00005 0.00005 1.99032 A11 2.10677 -0.00001 0.00000 -0.00011 -0.00011 2.10666 A12 1.73570 0.00001 0.00000 0.00033 0.00033 1.73603 A13 2.09245 0.00000 0.00000 -0.00004 -0.00004 2.09242 A14 1.59938 0.00000 0.00000 -0.00009 -0.00009 1.59929 A15 1.77609 0.00000 0.00000 -0.00002 -0.00002 1.77606 A16 2.09246 0.00000 0.00000 -0.00005 -0.00005 2.09242 A17 2.10678 -0.00001 0.00000 -0.00012 -0.00012 2.10666 A18 1.77605 0.00000 0.00000 0.00001 0.00001 1.77606 A19 1.99028 0.00001 0.00000 0.00004 0.00004 1.99031 A20 1.59936 0.00000 0.00000 -0.00006 -0.00006 1.59930 A21 1.73569 0.00000 0.00000 0.00034 0.00034 1.73603 A22 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A23 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A24 2.14283 0.00001 0.00000 0.00004 0.00004 2.14287 A25 1.77614 -0.00004 0.00000 -0.00036 -0.00036 1.77578 A26 1.77768 0.00001 0.00000 0.00018 0.00018 1.77786 A27 1.55555 0.00002 0.00000 0.00014 0.00014 1.55569 A28 2.16628 0.00000 0.00000 -0.00002 -0.00002 2.16626 A29 1.85827 0.00001 0.00000 0.00011 0.00011 1.85838 A30 2.15977 0.00000 0.00000 -0.00007 -0.00007 2.15969 A31 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A32 2.18469 0.00000 0.00000 0.00000 0.00000 2.18470 A33 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A34 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A35 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A36 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A37 1.77616 -0.00004 0.00000 -0.00038 -0.00038 1.77578 A38 1.77768 0.00001 0.00000 0.00017 0.00017 1.77785 A39 1.55559 0.00002 0.00000 0.00010 0.00010 1.55569 A40 2.16627 0.00000 0.00000 -0.00001 -0.00001 2.16626 A41 1.85826 0.00001 0.00000 0.00012 0.00012 1.85838 A42 2.15976 0.00000 0.00000 -0.00007 -0.00007 2.15969 A43 1.73717 0.00000 0.00000 -0.00003 -0.00003 1.73714 A44 2.02699 0.00000 0.00000 -0.00001 -0.00001 2.02699 A45 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89062 A46 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A47 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A48 1.88266 0.00000 0.00000 0.00004 0.00004 1.88270 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.08375 0.00000 0.00000 -0.00028 -0.00028 3.08347 D3 -3.08374 0.00000 0.00000 0.00028 0.00028 -3.08347 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.01845 0.00000 0.00000 -0.00085 -0.00085 3.01760 D6 -0.13020 -0.00001 0.00000 -0.00097 -0.00097 -0.13117 D7 -0.17740 -0.00001 0.00000 -0.00112 -0.00112 -0.17851 D8 2.95714 -0.00001 0.00000 -0.00123 -0.00123 2.95591 D9 0.17741 0.00001 0.00000 0.00110 0.00110 0.17851 D10 -2.95714 0.00001 0.00000 0.00123 0.00123 -2.95591 D11 -3.01844 0.00000 0.00000 0.00084 0.00084 -3.01760 D12 0.13020 0.00001 0.00000 0.00097 0.00097 0.13117 D13 -2.86439 -0.00001 0.00000 -0.00085 -0.00085 -2.86524 D14 -0.17500 -0.00001 0.00000 -0.00107 -0.00107 -0.17607 D15 1.74187 -0.00001 0.00000 -0.00091 -0.00091 1.74095 D16 0.27000 -0.00001 0.00000 -0.00098 -0.00098 0.26902 D17 2.95939 -0.00001 0.00000 -0.00120 -0.00120 2.95818 D18 -1.40693 -0.00001 0.00000 -0.00104 -0.00104 -1.40797 D19 -2.66332 0.00000 0.00000 0.00027 0.00027 -2.66304 D20 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D21 1.89515 0.00000 0.00000 0.00035 0.00035 1.89551 D22 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D23 2.66329 0.00000 0.00000 -0.00025 -0.00025 2.66305 D24 -1.72476 0.00001 0.00000 0.00014 0.00014 -1.72463 D25 1.72471 -0.00001 0.00000 -0.00008 -0.00008 1.72463 D26 -1.89513 0.00000 0.00000 -0.00037 -0.00037 -1.89551 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -0.98938 0.00002 0.00000 0.00014 0.00014 -0.98924 D29 1.26186 0.00001 0.00000 0.00004 0.00004 1.26190 D30 -2.85073 0.00001 0.00000 0.00002 0.00002 -2.85071 D31 -2.99121 0.00001 0.00000 0.00008 0.00008 -2.99113 D32 -0.73996 -0.00001 0.00000 -0.00003 -0.00003 -0.73999 D33 1.43063 0.00000 0.00000 -0.00005 -0.00005 1.43058 D34 1.17998 0.00002 0.00000 0.00014 0.00014 1.18011 D35 -2.85196 0.00000 0.00000 0.00004 0.00004 -2.85193 D36 -0.68137 0.00000 0.00000 0.00001 0.00001 -0.68136 D37 0.17497 0.00001 0.00000 0.00111 0.00111 0.17608 D38 -2.95941 0.00001 0.00000 0.00123 0.00123 -2.95818 D39 2.86442 0.00001 0.00000 0.00081 0.00081 2.86523 D40 -0.26996 0.00001 0.00000 0.00093 0.00093 -0.26903 D41 -1.74185 0.00001 0.00000 0.00091 0.00091 -1.74095 D42 1.40695 0.00001 0.00000 0.00103 0.00103 1.40798 D43 -1.17996 -0.00002 0.00000 -0.00015 -0.00015 -1.18011 D44 2.85198 0.00000 0.00000 -0.00005 -0.00005 2.85193 D45 0.68138 0.00000 0.00000 -0.00003 -0.00003 0.68135 D46 2.99123 -0.00001 0.00000 -0.00009 -0.00009 2.99113 D47 0.73998 0.00001 0.00000 0.00001 0.00001 0.73999 D48 -1.43062 0.00000 0.00000 0.00003 0.00003 -1.43058 D49 0.98939 -0.00002 0.00000 -0.00015 -0.00015 0.98924 D50 -1.26186 -0.00001 0.00000 -0.00005 -0.00005 -1.26190 D51 2.85074 -0.00001 0.00000 -0.00003 -0.00003 2.85071 D52 1.27523 0.00002 0.00000 0.00018 0.00018 1.27541 D53 -1.73732 0.00002 0.00000 0.00036 0.00036 -1.73696 D54 -3.03158 0.00000 0.00000 0.00011 0.00011 -3.03147 D55 0.23906 -0.00001 0.00000 0.00029 0.00029 0.23935 D56 -0.34093 0.00001 0.00000 0.00012 0.00012 -0.34080 D57 2.92971 0.00001 0.00000 0.00030 0.00030 2.93001 D58 -1.26859 0.00002 0.00000 0.00012 0.00012 -1.26847 D59 0.92094 0.00002 0.00000 0.00009 0.00009 0.92103 D60 3.04160 0.00002 0.00000 0.00014 0.00014 3.04173 D61 0.51189 -0.00002 0.00000 -0.00021 -0.00021 0.51168 D62 2.70141 -0.00002 0.00000 -0.00024 -0.00024 2.70117 D63 -1.46111 -0.00002 0.00000 -0.00019 -0.00019 -1.46131 D64 -3.07853 -0.00001 0.00000 -0.00019 -0.00019 -3.07871 D65 -0.88900 0.00000 0.00000 -0.00021 -0.00021 -0.88922 D66 1.23166 0.00000 0.00000 -0.00017 -0.00017 1.23149 D67 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D68 -3.01203 0.00000 0.00000 0.00018 0.00018 -3.01185 D69 3.01202 0.00000 0.00000 -0.00016 -0.00016 3.01186 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.27525 -0.00002 0.00000 -0.00016 -0.00016 -1.27542 D72 3.03154 0.00000 0.00000 -0.00007 -0.00007 3.03147 D73 0.34095 -0.00001 0.00000 -0.00015 -0.00015 0.34080 D74 1.73728 -0.00002 0.00000 -0.00032 -0.00032 1.73696 D75 -0.23911 0.00001 0.00000 -0.00023 -0.00023 -0.23934 D76 -2.92970 -0.00001 0.00000 -0.00031 -0.00031 -2.93001 D77 1.26861 -0.00002 0.00000 -0.00014 -0.00014 1.26847 D78 -0.92091 -0.00002 0.00000 -0.00011 -0.00011 -0.92102 D79 -3.04157 -0.00002 0.00000 -0.00016 -0.00016 -3.04173 D80 -0.51190 0.00002 0.00000 0.00022 0.00022 -0.51167 D81 -2.70142 0.00002 0.00000 0.00025 0.00025 -2.70117 D82 1.46111 0.00002 0.00000 0.00020 0.00020 1.46131 D83 3.07858 0.00001 0.00000 0.00012 0.00012 3.07871 D84 0.88906 0.00000 0.00000 0.00015 0.00015 0.88921 D85 -1.23160 0.00000 0.00000 0.00011 0.00011 -1.23150 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002025 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.642621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974347 0.673768 0.558098 2 1 0 -2.642415 1.254905 1.189202 3 6 0 -1.975216 -0.671181 0.558124 4 1 0 -2.644034 -1.251430 1.189251 5 6 0 -1.109597 -1.460153 -0.360495 6 6 0 -0.079835 -0.705003 -1.109295 7 1 0 0.340694 -1.246525 -1.951737 8 6 0 -0.078923 0.705076 -1.109323 9 1 0 0.342299 1.246020 -1.951790 10 6 0 -1.107711 1.461584 -0.360553 11 8 0 -1.264164 -2.671652 -0.481322 12 8 0 -1.260714 2.673277 -0.481428 13 6 0 1.681538 1.153319 0.139705 14 6 0 1.260381 0.698844 1.401419 15 6 0 1.259470 -0.700411 1.401443 16 6 0 1.680038 -1.155477 0.139746 17 1 0 1.866618 2.194579 -0.101242 18 1 0 0.875408 1.328754 2.195771 19 1 0 0.873676 -1.329792 2.195816 20 1 0 1.863760 -2.196984 -0.101167 21 6 0 2.408886 -0.001564 -0.511339 22 1 0 2.431727 -0.001598 -1.602467 23 1 0 3.450976 -0.002235 -0.151091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087349 0.000000 3 C 1.344950 2.133828 0.000000 4 H 2.133828 2.506335 1.087348 0.000000 5 C 2.478956 3.481757 1.488501 2.190839 0.000000 6 C 2.875828 3.961205 2.524659 3.486691 1.480325 7 H 3.917424 5.002158 3.463216 4.332947 2.163569 8 C 2.524659 3.486692 2.875829 3.961206 2.512220 9 H 3.463215 4.332947 3.917423 5.002157 3.458842 10 C 1.488500 2.190839 2.478956 3.481756 2.921738 11 O 3.574435 4.484202 2.363879 2.590730 1.227281 12 O 2.363879 2.590730 3.574435 4.484202 4.137959 13 C 3.710865 4.450655 4.108007 5.059144 3.856277 14 C 3.342946 3.947918 3.613476 4.369559 3.658197 15 C 3.613471 4.369555 3.342938 3.947909 3.048624 16 C 4.108002 5.059139 3.710857 4.450647 2.850461 17 H 4.183373 4.783264 4.838082 5.821196 4.720395 18 H 3.351430 3.659742 3.848075 4.478493 4.272323 19 H 3.848066 4.478485 3.351415 3.659726 3.238069 20 H 4.838070 5.821186 4.183358 4.783248 3.074252 21 C 4.562072 5.475965 4.562071 5.475963 3.811818 22 H 4.953550 5.926140 4.953549 5.926139 4.026271 23 H 5.513081 6.364448 5.513079 6.364444 4.792515 6 7 8 9 10 6 C 0.000000 7 H 1.086185 0.000000 8 C 1.410080 2.166676 0.000000 9 H 2.166676 2.492545 1.086185 0.000000 10 C 2.512219 3.458843 1.480326 2.163569 0.000000 11 O 2.380062 2.601668 3.633383 4.482315 4.137959 12 O 3.633383 4.482316 2.380062 2.601668 1.227281 13 C 2.848824 3.454163 2.204589 2.485258 2.850472 14 C 3.173430 3.984212 2.845629 3.519416 3.048636 15 C 2.845622 3.519404 3.173426 3.984215 3.658196 16 C 2.204582 2.485243 2.848820 3.454165 3.856274 17 H 3.634890 4.194517 2.649524 2.578341 3.074273 18 H 3.996513 4.911192 3.496193 4.182501 3.238085 19 H 3.496184 4.182487 3.996508 4.911191 4.272317 20 H 2.649508 2.578316 3.634880 4.194511 4.720386 21 C 2.654451 2.811066 2.654452 2.811075 3.811822 22 H 2.654419 2.458507 2.654420 2.458513 4.026273 23 H 3.725408 3.803215 3.725411 3.803226 4.792522 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.867570 3.369410 0.000000 14 C 4.612839 3.714757 1.405647 0.000000 15 C 3.714744 4.612841 2.281763 1.399256 0.000000 16 C 3.369397 4.867569 2.308797 2.281762 1.405646 17 H 5.798832 3.186519 1.084680 2.205161 3.317779 18 H 5.267622 3.679423 2.215407 1.084429 2.212684 19 H 3.679403 5.267620 3.323564 2.212685 1.084429 20 H 3.186493 5.798826 3.363890 3.317779 2.205161 21 C 4.541098 4.541104 1.512167 2.338435 2.338435 22 H 4.695292 4.695296 2.220762 3.299395 3.299394 23 H 5.428387 5.428398 2.133256 2.774978 2.774979 16 17 18 19 20 16 C 0.000000 17 H 3.363890 0.000000 18 H 3.323563 2.647342 0.000000 19 H 2.215407 4.322453 2.658547 0.000000 20 H 1.084680 4.391564 4.322453 2.647342 0.000000 21 C 1.512166 2.298973 3.383747 3.383748 2.298972 22 H 2.220761 2.719599 4.314925 4.314925 2.719597 23 H 2.133255 2.708997 3.729992 3.729994 2.708998 21 22 23 21 C 0.000000 22 H 1.091367 0.000000 23 H 1.102602 1.773517 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 -1.910101 0.672465 0.721654 2 1 0 -2.531692 1.253154 1.398966 3 6 0 -1.910093 -0.672484 0.721654 4 1 0 -2.531678 -1.253181 1.398966 5 6 0 -1.111887 -1.460874 -0.256581 6 6 0 -0.138813 -0.705039 -1.077071 7 1 0 0.220730 -1.246270 -1.947470 8 6 0 -0.138821 0.705041 -1.077070 9 1 0 0.220711 1.246275 -1.947473 10 6 0 -1.111905 1.460864 -0.256581 11 8 0 -1.273915 -2.672471 -0.366122 12 8 0 -1.273948 2.672459 -0.366122 13 6 0 1.706181 1.154407 0.042865 14 6 0 1.376647 0.699633 1.331442 15 6 0 1.376647 -0.699623 1.331438 16 6 0 1.706185 -1.154390 0.042861 17 1 0 1.872877 2.195791 -0.210635 18 1 0 1.049070 1.329276 2.151337 19 1 0 1.049070 -1.329271 2.151330 20 1 0 1.872881 -2.195773 -0.210646 21 6 0 2.385847 0.000011 -0.658614 22 1 0 2.330583 0.000013 -1.748581 23 1 0 3.451036 0.000012 -0.373828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889844 0.6659482 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 776.2867950769 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= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex_2_2molecules_2ndTSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000009 -0.000002 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) = -575.529147515 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.000002666 0.000002413 0.000002196 2 1 0.000000086 -0.000000474 0.000001152 3 6 0.000002702 -0.000002449 0.000002140 4 1 0.000000126 0.000000442 0.000001169 5 6 -0.000000435 0.000001667 0.000002517 6 6 0.000005570 -0.000010699 0.000009572 7 1 -0.000001352 0.000000432 0.000000026 8 6 0.000004907 0.000010843 0.000009276 9 1 -0.000000912 -0.000000334 0.000000437 10 6 0.000000160 -0.000001559 0.000002427 11 8 -0.000001123 -0.000000188 0.000001298 12 8 -0.000001188 0.000000076 0.000001308 13 6 0.000001180 -0.000006261 -0.000014587 14 6 -0.000006934 -0.000004295 -0.000006080 15 6 -0.000006355 0.000004603 -0.000005071 16 6 0.000000968 0.000005566 -0.000015572 17 1 0.000000119 0.000000918 0.000003706 18 1 -0.000001150 0.000000128 0.000000177 19 1 -0.000001081 -0.000000095 0.000000165 20 1 0.000000372 -0.000000873 0.000004019 21 6 0.000002949 0.000000142 0.000001165 22 1 -0.000000889 -0.000000045 -0.000000970 23 1 -0.000000388 0.000000040 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015572 RMS 0.000004333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013315 RMS 0.000003004 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02706 0.00325 0.00540 0.00697 0.00832 Eigenvalues --- 0.01177 0.01227 0.01446 0.01520 0.01854 Eigenvalues --- 0.02000 0.02173 0.02213 0.02756 0.03100 Eigenvalues --- 0.03338 0.03521 0.03709 0.03977 0.04174 Eigenvalues --- 0.04458 0.04569 0.05152 0.05307 0.05532 Eigenvalues --- 0.06307 0.07483 0.07631 0.09402 0.09499 Eigenvalues --- 0.10228 0.10424 0.10924 0.11855 0.13842 Eigenvalues --- 0.15733 0.15921 0.17535 0.20358 0.21242 Eigenvalues --- 0.22507 0.24131 0.24790 0.28124 0.29725 Eigenvalues --- 0.30814 0.31292 0.31394 0.33365 0.33439 Eigenvalues --- 0.34365 0.34479 0.35021 0.35100 0.38292 Eigenvalues --- 0.38365 0.38413 0.38589 0.40286 0.41660 Eigenvalues --- 0.59099 0.87833 0.88022 Eigenvectors required to have negative eigenvalues: R13 R10 D19 D23 D61 1 -0.55552 -0.55386 0.15700 -0.15677 0.14814 D80 D40 D16 D63 D82 1 -0.14806 -0.11864 0.11824 0.11119 -0.11115 RFO step: Lambda0=5.073660313D-09 Lambda=-1.35227787D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010508 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R2 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R3 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R4 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R5 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R6 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R7 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R8 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R9 2.66466 0.00001 0.00000 -0.00002 -0.00002 2.66464 R10 4.16606 -0.00001 0.00000 0.00016 0.00016 4.16622 R11 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R12 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79740 R13 4.16607 -0.00001 0.00000 0.00016 0.00016 4.16623 R14 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R15 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R16 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R19 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R20 2.65629 0.00000 0.00000 -0.00003 -0.00003 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R23 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R24 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R25 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A1 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A2 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A3 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A4 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A5 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A6 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A7 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A8 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A9 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A10 1.99032 0.00000 0.00000 0.00002 0.00002 1.99034 A11 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A12 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A13 2.09242 0.00000 0.00000 0.00001 0.00001 2.09243 A14 1.59929 0.00000 0.00000 -0.00004 -0.00004 1.59925 A15 1.77606 0.00000 0.00000 0.00000 0.00000 1.77606 A16 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A17 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A18 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A19 1.99031 0.00000 0.00000 0.00002 0.00002 1.99034 A20 1.59930 0.00000 0.00000 -0.00005 -0.00005 1.59925 A21 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A22 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A23 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A24 2.14287 0.00000 0.00000 0.00001 0.00001 2.14288 A25 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A26 1.77786 0.00000 0.00000 0.00002 0.00002 1.77788 A27 1.55569 0.00001 0.00000 0.00003 0.00003 1.55571 A28 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A29 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A30 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A31 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A32 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A33 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A34 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A35 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A36 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A37 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A38 1.77785 0.00000 0.00000 0.00003 0.00003 1.77788 A39 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A40 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A41 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A42 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A43 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A44 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A45 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A46 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A47 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A48 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.08347 0.00000 0.00000 -0.00003 -0.00003 3.08344 D3 -3.08347 0.00000 0.00000 0.00003 0.00003 -3.08344 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.01760 0.00000 0.00000 -0.00002 -0.00002 3.01757 D6 -0.13117 0.00000 0.00000 -0.00003 -0.00003 -0.13120 D7 -0.17851 0.00000 0.00000 -0.00005 -0.00005 -0.17856 D8 2.95591 0.00000 0.00000 -0.00006 -0.00006 2.95585 D9 0.17851 0.00000 0.00000 0.00005 0.00005 0.17856 D10 -2.95591 0.00000 0.00000 0.00006 0.00006 -2.95585 D11 -3.01760 0.00000 0.00000 0.00003 0.00003 -3.01757 D12 0.13117 0.00000 0.00000 0.00003 0.00003 0.13120 D13 -2.86524 0.00000 0.00000 -0.00014 -0.00014 -2.86538 D14 -0.17607 0.00000 0.00000 -0.00005 -0.00005 -0.17613 D15 1.74095 0.00000 0.00000 -0.00008 -0.00008 1.74087 D16 0.26902 0.00000 0.00000 -0.00015 -0.00015 0.26888 D17 2.95818 0.00000 0.00000 -0.00006 -0.00006 2.95813 D18 -1.40797 0.00000 0.00000 -0.00009 -0.00009 -1.40806 D19 -2.66304 0.00000 0.00000 -0.00011 -0.00011 -2.66315 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 1.89551 0.00000 0.00000 -0.00005 -0.00005 1.89546 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.66305 0.00000 0.00000 0.00010 0.00010 2.66315 D24 -1.72463 0.00000 0.00000 0.00004 0.00004 -1.72458 D25 1.72463 0.00000 0.00000 -0.00006 -0.00006 1.72458 D26 -1.89551 0.00000 0.00000 0.00005 0.00005 -1.89546 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.98924 0.00000 0.00000 0.00006 0.00006 -0.98918 D29 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26190 D30 -2.85071 0.00000 0.00000 0.00003 0.00003 -2.85068 D31 -2.99113 0.00000 0.00000 0.00005 0.00005 -2.99108 D32 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D33 1.43058 0.00000 0.00000 0.00002 0.00002 1.43060 D34 1.18011 0.00000 0.00000 0.00005 0.00005 1.18016 D35 -2.85193 0.00000 0.00000 -0.00002 -0.00002 -2.85195 D36 -0.68136 0.00000 0.00000 0.00002 0.00002 -0.68134 D37 0.17608 0.00000 0.00000 0.00005 0.00005 0.17612 D38 -2.95818 0.00000 0.00000 0.00005 0.00005 -2.95813 D39 2.86523 0.00000 0.00000 0.00015 0.00015 2.86538 D40 -0.26903 0.00000 0.00000 0.00016 0.00016 -0.26887 D41 -1.74095 0.00000 0.00000 0.00008 0.00008 -1.74087 D42 1.40798 0.00000 0.00000 0.00009 0.00009 1.40807 D43 -1.18011 0.00000 0.00000 -0.00005 -0.00005 -1.18016 D44 2.85193 0.00000 0.00000 0.00002 0.00002 2.85195 D45 0.68135 0.00000 0.00000 -0.00001 -0.00001 0.68134 D46 2.99113 0.00000 0.00000 -0.00005 -0.00005 2.99109 D47 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D48 -1.43058 0.00000 0.00000 -0.00002 -0.00002 -1.43060 D49 0.98924 0.00000 0.00000 -0.00006 -0.00006 0.98918 D50 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26190 D51 2.85071 0.00000 0.00000 -0.00003 -0.00003 2.85068 D52 1.27541 0.00001 0.00000 0.00007 0.00007 1.27548 D53 -1.73696 0.00000 0.00000 0.00009 0.00009 -1.73688 D54 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D55 0.23935 0.00000 0.00000 -0.00002 -0.00002 0.23933 D56 -0.34080 0.00000 0.00000 0.00008 0.00008 -0.34072 D57 2.93001 0.00000 0.00000 0.00010 0.00010 2.93011 D58 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D59 0.92103 0.00001 0.00000 0.00004 0.00004 0.92107 D60 3.04173 0.00001 0.00000 0.00003 0.00003 3.04177 D61 0.51168 0.00000 0.00000 -0.00012 -0.00012 0.51155 D62 2.70117 0.00000 0.00000 -0.00011 -0.00011 2.70106 D63 -1.46131 0.00000 0.00000 -0.00011 -0.00011 -1.46142 D64 -3.07871 0.00000 0.00000 -0.00002 -0.00002 -3.07873 D65 -0.88922 0.00000 0.00000 0.00000 0.00000 -0.88922 D66 1.23149 0.00000 0.00000 -0.00001 -0.00001 1.23148 D67 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D68 -3.01185 0.00000 0.00000 0.00001 0.00001 -3.01184 D69 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.27542 0.00000 0.00000 -0.00006 -0.00006 -1.27548 D72 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D73 0.34080 0.00000 0.00000 -0.00007 -0.00007 0.34072 D74 1.73696 0.00000 0.00000 -0.00009 -0.00009 1.73687 D75 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 D76 -2.93001 0.00000 0.00000 -0.00010 -0.00010 -2.93011 D77 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D78 -0.92102 -0.00001 0.00000 -0.00004 -0.00004 -0.92107 D79 -3.04173 -0.00001 0.00000 -0.00003 -0.00003 -3.04176 D80 -0.51167 0.00000 0.00000 0.00012 0.00012 -0.51156 D81 -2.70117 0.00000 0.00000 0.00010 0.00010 -2.70107 D82 1.46131 0.00000 0.00000 0.00011 0.00011 1.46142 D83 3.07871 0.00000 0.00000 0.00003 0.00003 3.07873 D84 0.88921 0.00000 0.00000 0.00001 0.00001 0.88922 D85 -1.23150 0.00000 0.00000 0.00002 0.00002 -1.23147 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-4.224553D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4885 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4803 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2273 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0862 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4101 -DE/DX = 0.0 ! ! R10 R(6,16) 2.2046 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4803 -DE/DX = 0.0 ! ! R13 R(8,13) 2.2046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.2273 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4056 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0847 -DE/DX = 0.0 ! ! R17 R(13,21) 1.5122 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3993 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0844 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4056 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0847 -DE/DX = 0.0 ! ! R23 R(16,21) 1.5122 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0914 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.2792 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6616 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.9823 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.2791 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.9823 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.6616 -DE/DX = 0.0 ! ! A7 A(3,5,6) 116.5079 -DE/DX = 0.0 ! ! A8 A(3,5,11) 120.7135 -DE/DX = 0.0 ! ! A9 A(6,5,11) 122.7772 -DE/DX = 0.0 ! ! A10 A(5,6,7) 114.0367 -DE/DX = 0.0 ! ! A11 A(5,6,8) 120.7027 -DE/DX = 0.0 ! ! A12 A(5,6,16) 99.4672 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.8868 -DE/DX = 0.0 ! ! A14 A(7,6,16) 91.6327 -DE/DX = 0.0 ! ! A15 A(8,6,16) 101.761 -DE/DX = 0.0 ! ! A16 A(6,8,9) 119.8867 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.7026 -DE/DX = 0.0 ! ! A18 A(6,8,13) 101.7609 -DE/DX = 0.0 ! ! A19 A(9,8,10) 114.0366 -DE/DX = 0.0 ! ! A20 A(9,8,13) 91.6332 -DE/DX = 0.0 ! ! A21 A(10,8,13) 99.4675 -DE/DX = 0.0 ! ! A22 A(1,10,8) 116.5079 -DE/DX = 0.0 ! ! A23 A(1,10,12) 120.7135 -DE/DX = 0.0 ! ! A24 A(8,10,12) 122.7772 -DE/DX = 0.0 ! ! A25 A(8,13,14) 101.7446 -DE/DX = 0.0 ! ! A26 A(8,13,17) 101.8639 -DE/DX = 0.0 ! ! A27 A(8,13,21) 89.1342 -DE/DX = 0.0 ! ! A28 A(14,13,17) 124.1175 -DE/DX = 0.0 ! ! A29 A(14,13,21) 106.4775 -DE/DX = 0.0 ! ! A30 A(17,13,21) 123.7413 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.8766 -DE/DX = 0.0 ! ! A32 A(13,14,18) 125.1738 -DE/DX = 0.0 ! ! A33 A(15,14,18) 125.4945 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.8766 -DE/DX = 0.0 ! ! A35 A(14,15,19) 125.4945 -DE/DX = 0.0 ! ! A36 A(16,15,19) 125.1738 -DE/DX = 0.0 ! ! A37 A(6,16,15) 101.7446 -DE/DX = 0.0 ! ! A38 A(6,16,20) 101.8633 -DE/DX = 0.0 ! ! A39 A(6,16,21) 89.1344 -DE/DX = 0.0 ! ! A40 A(15,16,20) 124.1176 -DE/DX = 0.0 ! ! A41 A(15,16,21) 106.4776 -DE/DX = 0.0 ! ! A42 A(20,16,21) 123.7413 -DE/DX = 0.0 ! ! A43 A(13,21,16) 99.5309 -DE/DX = 0.0 ! ! A44 A(13,21,22) 116.1379 -DE/DX = 0.0 ! ! A45 A(13,21,23) 108.3244 -DE/DX = 0.0 ! ! A46 A(16,21,22) 116.138 -DE/DX = 0.0 ! ! A47 A(16,21,23) 108.3244 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.8709 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.6696 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -176.6696 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 172.8955 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -7.5154 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -10.2281 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 169.361 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 10.228 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) -169.3611 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -172.8956 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) 7.5153 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -164.1659 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) -10.0883 -DE/DX = 0.0 ! ! D15 D(3,5,6,16) 99.7492 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) 15.4139 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) 169.4915 -DE/DX = 0.0 ! ! D18 D(11,5,6,16) -80.6709 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -152.5811 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) -0.0001 -DE/DX = 0.0 ! ! D21 D(5,6,8,13) 108.6046 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 0.0004 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 152.5815 -DE/DX = 0.0 ! ! D24 D(7,6,8,13) -98.8138 -DE/DX = 0.0 ! ! D25 D(16,6,8,9) 98.8143 -DE/DX = 0.0 ! ! D26 D(16,6,8,10) -108.6047 -DE/DX = 0.0 ! ! D27 D(16,6,8,13) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,16,15) -56.6794 -DE/DX = 0.0 ! ! D29 D(5,6,16,20) 72.3017 -DE/DX = 0.0 ! ! D30 D(5,6,16,21) -163.3337 -DE/DX = 0.0 ! ! D31 D(7,6,16,15) -171.3793 -DE/DX = 0.0 ! ! D32 D(7,6,16,20) -42.3983 -DE/DX = 0.0 ! ! D33 D(7,6,16,21) 81.9663 -DE/DX = 0.0 ! ! D34 D(8,6,16,15) 67.6155 -DE/DX = 0.0 ! ! D35 D(8,6,16,20) -163.4034 -DE/DX = 0.0 ! ! D36 D(8,6,16,21) -39.0388 -DE/DX = 0.0 ! ! D37 D(6,8,10,1) 10.0885 -DE/DX = 0.0 ! ! D38 D(6,8,10,12) -169.4914 -DE/DX = 0.0 ! ! D39 D(9,8,10,1) 164.1656 -DE/DX = 0.0 ! ! D40 D(9,8,10,12) -15.4143 -DE/DX = 0.0 ! ! D41 D(13,8,10,1) -99.749 -DE/DX = 0.0 ! ! D42 D(13,8,10,12) 80.6711 -DE/DX = 0.0 ! ! D43 D(6,8,13,14) -67.6155 -DE/DX = 0.0 ! ! D44 D(6,8,13,17) 163.4033 -DE/DX = 0.0 ! ! D45 D(6,8,13,21) 39.0387 -DE/DX = 0.0 ! ! D46 D(9,8,13,14) 171.3794 -DE/DX = 0.0 ! ! D47 D(9,8,13,17) 42.3982 -DE/DX = 0.0 ! ! D48 D(9,8,13,21) -81.9664 -DE/DX = 0.0 ! ! D49 D(10,8,13,14) 56.6794 -DE/DX = 0.0 ! ! D50 D(10,8,13,17) -72.3018 -DE/DX = 0.0 ! ! D51 D(10,8,13,21) 163.3336 -DE/DX = 0.0 ! ! D52 D(8,13,14,15) 73.0755 -DE/DX = 0.0 ! ! D53 D(8,13,14,18) -99.5206 -DE/DX = 0.0 ! ! D54 D(17,13,14,15) -173.6903 -DE/DX = 0.0 ! ! D55 D(17,13,14,18) 13.7135 -DE/DX = 0.0 ! ! D56 D(21,13,14,15) -19.5266 -DE/DX = 0.0 ! ! D57 D(21,13,14,18) 167.8772 -DE/DX = 0.0 ! ! D58 D(8,13,21,16) -72.6778 -DE/DX = 0.0 ! ! D59 D(8,13,21,22) 52.771 -DE/DX = 0.0 ! ! D60 D(8,13,21,23) 174.2785 -DE/DX = 0.0 ! ! D61 D(14,13,21,16) 29.3168 -DE/DX = 0.0 ! ! D62 D(14,13,21,22) 154.7656 -DE/DX = 0.0 ! ! D63 D(14,13,21,23) -83.7268 -DE/DX = 0.0 ! ! D64 D(17,13,21,16) -176.3972 -DE/DX = 0.0 ! ! D65 D(17,13,21,22) -50.9484 -DE/DX = 0.0 ! ! D66 D(17,13,21,23) 70.5591 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 0.0002 -DE/DX = 0.0 ! ! D68 D(13,14,15,19) -172.5665 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 172.5667 -DE/DX = 0.0 ! ! D70 D(18,14,15,19) 0.0 -DE/DX = 0.0 ! ! D71 D(14,15,16,6) -73.0761 -DE/DX = 0.0 ! ! D72 D(14,15,16,20) 173.6905 -DE/DX = 0.0 ! ! D73 D(14,15,16,21) 19.5263 -DE/DX = 0.0 ! ! D74 D(19,15,16,6) 99.5203 -DE/DX = 0.0 ! ! D75 D(19,15,16,20) -13.7132 -DE/DX = 0.0 ! ! D76 D(19,15,16,21) -167.8773 -DE/DX = 0.0 ! ! D77 D(6,16,21,13) 72.678 -DE/DX = 0.0 ! ! D78 D(6,16,21,22) -52.7708 -DE/DX = 0.0 ! ! D79 D(6,16,21,23) -174.2783 -DE/DX = 0.0 ! ! D80 D(15,16,21,13) -29.3167 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) -154.7655 -DE/DX = 0.0 ! ! D82 D(15,16,21,23) 83.7269 -DE/DX = 0.0 ! ! D83 D(20,16,21,13) 176.3968 -DE/DX = 0.0 ! ! D84 D(20,16,21,22) 50.9481 -DE/DX = 0.0 ! ! D85 D(20,16,21,23) -70.5595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974347 0.673768 0.558098 2 1 0 -2.642415 1.254905 1.189202 3 6 0 -1.975216 -0.671181 0.558124 4 1 0 -2.644034 -1.251430 1.189251 5 6 0 -1.109597 -1.460153 -0.360495 6 6 0 -0.079835 -0.705003 -1.109295 7 1 0 0.340694 -1.246525 -1.951737 8 6 0 -0.078923 0.705076 -1.109323 9 1 0 0.342299 1.246020 -1.951790 10 6 0 -1.107711 1.461584 -0.360553 11 8 0 -1.264164 -2.671652 -0.481322 12 8 0 -1.260714 2.673277 -0.481428 13 6 0 1.681538 1.153319 0.139705 14 6 0 1.260381 0.698844 1.401419 15 6 0 1.259470 -0.700411 1.401443 16 6 0 1.680038 -1.155477 0.139746 17 1 0 1.866618 2.194579 -0.101242 18 1 0 0.875408 1.328754 2.195771 19 1 0 0.873676 -1.329792 2.195816 20 1 0 1.863760 -2.196984 -0.101167 21 6 0 2.408886 -0.001564 -0.511339 22 1 0 2.431727 -0.001598 -1.602467 23 1 0 3.450976 -0.002235 -0.151091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087349 0.000000 3 C 1.344950 2.133828 0.000000 4 H 2.133828 2.506335 1.087348 0.000000 5 C 2.478956 3.481757 1.488501 2.190839 0.000000 6 C 2.875828 3.961205 2.524659 3.486691 1.480325 7 H 3.917424 5.002158 3.463216 4.332947 2.163569 8 C 2.524659 3.486692 2.875829 3.961206 2.512220 9 H 3.463215 4.332947 3.917423 5.002157 3.458842 10 C 1.488500 2.190839 2.478956 3.481756 2.921738 11 O 3.574435 4.484202 2.363879 2.590730 1.227281 12 O 2.363879 2.590730 3.574435 4.484202 4.137959 13 C 3.710865 4.450655 4.108007 5.059144 3.856277 14 C 3.342946 3.947918 3.613476 4.369559 3.658197 15 C 3.613471 4.369555 3.342938 3.947909 3.048624 16 C 4.108002 5.059139 3.710857 4.450647 2.850461 17 H 4.183373 4.783264 4.838082 5.821196 4.720395 18 H 3.351430 3.659742 3.848075 4.478493 4.272323 19 H 3.848066 4.478485 3.351415 3.659726 3.238069 20 H 4.838070 5.821186 4.183358 4.783248 3.074252 21 C 4.562072 5.475965 4.562071 5.475963 3.811818 22 H 4.953550 5.926140 4.953549 5.926139 4.026271 23 H 5.513081 6.364448 5.513079 6.364444 4.792515 6 7 8 9 10 6 C 0.000000 7 H 1.086185 0.000000 8 C 1.410080 2.166676 0.000000 9 H 2.166676 2.492545 1.086185 0.000000 10 C 2.512219 3.458843 1.480326 2.163569 0.000000 11 O 2.380062 2.601668 3.633383 4.482315 4.137959 12 O 3.633383 4.482316 2.380062 2.601668 1.227281 13 C 2.848824 3.454163 2.204589 2.485258 2.850472 14 C 3.173430 3.984212 2.845629 3.519416 3.048636 15 C 2.845622 3.519404 3.173426 3.984215 3.658196 16 C 2.204582 2.485243 2.848820 3.454165 3.856274 17 H 3.634890 4.194517 2.649524 2.578341 3.074273 18 H 3.996513 4.911192 3.496193 4.182501 3.238085 19 H 3.496184 4.182487 3.996508 4.911191 4.272317 20 H 2.649508 2.578316 3.634880 4.194511 4.720386 21 C 2.654451 2.811066 2.654452 2.811075 3.811822 22 H 2.654419 2.458507 2.654420 2.458513 4.026273 23 H 3.725408 3.803215 3.725411 3.803226 4.792522 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.867570 3.369410 0.000000 14 C 4.612839 3.714757 1.405647 0.000000 15 C 3.714744 4.612841 2.281763 1.399256 0.000000 16 C 3.369397 4.867569 2.308797 2.281762 1.405646 17 H 5.798832 3.186519 1.084680 2.205161 3.317779 18 H 5.267622 3.679423 2.215407 1.084429 2.212684 19 H 3.679403 5.267620 3.323564 2.212685 1.084429 20 H 3.186493 5.798826 3.363890 3.317779 2.205161 21 C 4.541098 4.541104 1.512167 2.338435 2.338435 22 H 4.695292 4.695296 2.220762 3.299395 3.299394 23 H 5.428387 5.428398 2.133256 2.774978 2.774979 16 17 18 19 20 16 C 0.000000 17 H 3.363890 0.000000 18 H 3.323563 2.647342 0.000000 19 H 2.215407 4.322453 2.658547 0.000000 20 H 1.084680 4.391564 4.322453 2.647342 0.000000 21 C 1.512166 2.298973 3.383747 3.383748 2.298972 22 H 2.220761 2.719599 4.314925 4.314925 2.719597 23 H 2.133255 2.708997 3.729992 3.729994 2.708998 21 22 23 21 C 0.000000 22 H 1.091367 0.000000 23 H 1.102602 1.773517 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 -1.910101 0.672465 0.721654 2 1 0 -2.531692 1.253154 1.398966 3 6 0 -1.910093 -0.672484 0.721654 4 1 0 -2.531678 -1.253181 1.398966 5 6 0 -1.111887 -1.460874 -0.256581 6 6 0 -0.138813 -0.705039 -1.077071 7 1 0 0.220730 -1.246270 -1.947470 8 6 0 -0.138821 0.705041 -1.077070 9 1 0 0.220711 1.246275 -1.947473 10 6 0 -1.111905 1.460864 -0.256581 11 8 0 -1.273915 -2.672471 -0.366122 12 8 0 -1.273948 2.672459 -0.366122 13 6 0 1.706181 1.154407 0.042865 14 6 0 1.376647 0.699633 1.331442 15 6 0 1.376647 -0.699623 1.331438 16 6 0 1.706185 -1.154390 0.042861 17 1 0 1.872877 2.195791 -0.210635 18 1 0 1.049070 1.329276 2.151337 19 1 0 1.049070 -1.329271 2.151330 20 1 0 1.872881 -2.195773 -0.210646 21 6 0 2.385847 0.000011 -0.658614 22 1 0 2.330583 0.000013 -1.748581 23 1 0 3.451036 0.000012 -0.373828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889844 0.6659482 ********************************************************************** 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 -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82684 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03187 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250492 0.341332 0.418629 -0.035023 -0.013093 -0.001273 2 H 0.341332 0.561665 -0.035023 -0.006952 0.003231 -0.000725 3 C 0.418629 -0.035023 5.250493 0.341332 0.370909 -0.112898 4 H -0.035023 -0.006952 0.341332 0.561665 -0.031799 0.007115 5 C -0.013093 0.003231 0.370909 -0.031799 4.384215 0.353401 6 C -0.001273 -0.000725 -0.112898 0.007115 0.353401 5.440538 7 H -0.000511 0.000017 0.006578 -0.000159 -0.027287 0.343348 8 C -0.112898 0.007115 -0.001274 -0.000725 -0.005437 0.298380 9 H 0.006578 -0.000159 -0.000511 0.000017 0.002153 -0.033389 10 C 0.370909 -0.031799 -0.013093 0.003231 -0.016945 -0.005437 11 O 0.005855 -0.000069 -0.067772 0.001997 0.521194 -0.072884 12 O -0.067772 0.001997 0.005855 -0.000069 -0.000098 0.005149 13 C -0.001226 -0.000037 -0.001294 0.000009 -0.000585 -0.030004 14 C 0.004816 -0.000106 0.000804 0.000056 -0.001259 -0.028236 15 C 0.000805 0.000056 0.004816 -0.000106 -0.005183 -0.002853 16 C -0.001294 0.000009 -0.001227 -0.000037 -0.003648 0.104988 17 H 0.000093 -0.000002 -0.000030 0.000000 -0.000005 0.001992 18 H 0.000540 0.000064 0.000129 -0.000001 -0.000054 -0.000308 19 H 0.000129 -0.000001 0.000540 0.000064 0.000956 -0.000038 20 H -0.000030 0.000000 0.000093 -0.000002 -0.001178 -0.014861 21 C 0.000121 0.000000 0.000121 0.000000 0.001508 -0.026552 22 H -0.000006 0.000000 -0.000006 0.000000 0.000334 -0.002932 23 H -0.000002 0.000000 -0.000002 0.000000 -0.000029 0.003419 7 8 9 10 11 12 1 C -0.000511 -0.112898 0.006578 0.370909 0.005855 -0.067772 2 H 0.000017 0.007115 -0.000159 -0.031799 -0.000069 0.001997 3 C 0.006578 -0.001274 -0.000511 -0.013093 -0.067772 0.005855 4 H -0.000159 -0.000725 0.000017 0.003231 0.001997 -0.000069 5 C -0.027287 -0.005437 0.002153 -0.016945 0.521194 -0.000098 6 C 0.343348 0.298380 -0.033389 -0.005437 -0.072884 0.005149 7 H 0.557402 -0.033389 -0.006739 0.002153 0.002396 -0.000055 8 C -0.033389 5.440535 0.343348 0.353402 0.005149 -0.072884 9 H -0.006739 0.343348 0.557402 -0.027287 -0.000055 0.002396 10 C 0.002153 0.353402 -0.027287 4.384215 -0.000098 0.521194 11 O 0.002396 0.005149 -0.000055 -0.000098 8.104010 0.000000 12 O -0.000055 -0.072884 0.002396 0.521194 0.000000 8.104010 13 C 0.000560 0.104989 -0.008524 -0.003648 -0.000009 -0.003073 14 C 0.000592 -0.002852 0.000742 -0.005183 0.000091 -0.001457 15 C 0.000742 -0.028236 0.000592 -0.001259 -0.001457 0.000091 16 C -0.008524 -0.030005 0.000560 -0.000585 -0.003074 -0.000009 17 H -0.000070 -0.014861 -0.000165 -0.001178 0.000000 0.002478 18 H 0.000005 -0.000038 -0.000049 0.000956 0.000000 0.000040 19 H -0.000049 -0.000308 0.000005 -0.000054 0.000040 0.000000 20 H -0.000165 0.001992 -0.000070 -0.000005 0.002478 0.000000 21 C -0.003129 -0.026552 -0.003129 0.001508 0.000126 0.000126 22 H 0.001509 -0.002933 0.001509 0.000334 0.000000 0.000000 23 H 0.000053 0.003419 0.000053 -0.000029 -0.000001 -0.000001 13 14 15 16 17 18 1 C -0.001226 0.004816 0.000805 -0.001294 0.000093 0.000540 2 H -0.000037 -0.000106 0.000056 0.000009 -0.000002 0.000064 3 C -0.001294 0.000804 0.004816 -0.001227 -0.000030 0.000129 4 H 0.000009 0.000056 -0.000106 -0.000037 0.000000 -0.000001 5 C -0.000585 -0.001259 -0.005183 -0.003648 -0.000005 -0.000054 6 C -0.030004 -0.028236 -0.002853 0.104988 0.001992 -0.000308 7 H 0.000560 0.000592 0.000742 -0.008524 -0.000070 0.000005 8 C 0.104989 -0.002852 -0.028236 -0.030005 -0.014861 -0.000038 9 H -0.008524 0.000742 0.000592 0.000560 -0.000165 -0.000049 10 C -0.003648 -0.005183 -0.001259 -0.000585 -0.001178 0.000956 11 O -0.000009 0.000091 -0.001457 -0.003074 0.000000 0.000000 12 O -0.003073 -0.001457 0.000091 -0.000009 0.002478 0.000040 13 C 5.066762 0.518832 -0.052842 -0.072732 0.366381 -0.049441 14 C 0.518832 4.903748 0.529001 -0.052843 -0.039634 0.370581 15 C -0.052842 0.529001 4.903748 0.518832 0.007082 -0.046843 16 C -0.072732 -0.052843 0.518832 5.066764 0.004904 0.006253 17 H 0.366381 -0.039634 0.007082 0.004904 0.552391 -0.003435 18 H -0.049441 0.370581 -0.046843 0.006253 -0.003435 0.567625 19 H 0.006253 -0.046843 0.370581 -0.049442 -0.000109 -0.003208 20 H 0.004904 0.007082 -0.039634 0.366381 -0.000131 -0.000109 21 C 0.361802 -0.067752 -0.067753 0.361802 -0.039364 0.006373 22 H -0.034352 0.005414 0.005414 -0.034352 -0.001140 -0.000115 23 H -0.026297 -0.002228 -0.002228 -0.026297 0.000077 -0.000212 19 20 21 22 23 1 C 0.000129 -0.000030 0.000121 -0.000006 -0.000002 2 H -0.000001 0.000000 0.000000 0.000000 0.000000 3 C 0.000540 0.000093 0.000121 -0.000006 -0.000002 4 H 0.000064 -0.000002 0.000000 0.000000 0.000000 5 C 0.000956 -0.001178 0.001508 0.000334 -0.000029 6 C -0.000038 -0.014861 -0.026552 -0.002932 0.003419 7 H -0.000049 -0.000165 -0.003129 0.001509 0.000053 8 C -0.000308 0.001992 -0.026552 -0.002933 0.003419 9 H 0.000005 -0.000070 -0.003129 0.001509 0.000053 10 C -0.000054 -0.000005 0.001508 0.000334 -0.000029 11 O 0.000040 0.002478 0.000126 0.000000 -0.000001 12 O 0.000000 0.000000 0.000126 0.000000 -0.000001 13 C 0.006253 0.004904 0.361802 -0.034352 -0.026297 14 C -0.046843 0.007082 -0.067752 0.005414 -0.002228 15 C 0.370581 -0.039634 -0.067753 0.005414 -0.002228 16 C -0.049442 0.366381 0.361802 -0.034352 -0.026297 17 H -0.000109 -0.000131 -0.039364 -0.001140 0.000077 18 H -0.003208 -0.000109 0.006373 -0.000115 -0.000212 19 H 0.567625 -0.003435 0.006373 -0.000115 -0.000212 20 H -0.003435 0.552391 -0.039364 -0.001140 0.000077 21 C 0.006373 -0.039364 5.117048 0.368122 0.344235 22 H -0.000115 -0.001140 0.368122 0.566598 -0.031425 23 H -0.000212 0.000077 0.344235 -0.031425 0.557172 Mulliken charges: 1 1 C -0.167171 2 H 0.159389 3 C -0.167171 4 H 0.159389 5 C 0.468700 6 C -0.225939 7 H 0.164724 8 C -0.225938 9 H 0.164724 10 C 0.468699 11 O -0.497918 12 O -0.497917 13 C -0.146424 14 C -0.093365 15 C -0.093365 16 C -0.146425 17 H 0.164723 18 H 0.151246 19 H 0.151246 20 H 0.164724 21 C -0.295670 22 H 0.159278 23 H 0.180460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007782 3 C -0.007782 5 C 0.468700 6 C -0.061215 8 C -0.061214 10 C 0.468699 11 O -0.497918 12 O -0.497917 13 C 0.018299 14 C 0.057881 15 C 0.057882 16 C 0.018299 21 C 0.044068 Electronic spatial extent (au): = 1884.5984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1677 YYY= 0.0004 ZZZ= -0.9498 XYY= 31.0558 XXY= -0.0003 XXZ= 1.2947 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9889 YYYY= -1090.7889 ZZZZ= -386.0637 XXXY= 0.0005 XXXZ= -34.4032 YYYX= 0.0007 YYYZ= -0.0001 ZZZX= -7.6173 ZZZY= 0.0000 XXYY= -360.7432 XXZZ= -246.9333 YYZZ= -210.5964 XXYZ= 0.0001 YYXZ= -16.1757 ZZXY= -0.0001 N-N= 7.762867950769D+02 E-N=-2.891328966583D+03 KE= 5.702169998500D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C11H10O2|MDF14|10-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-1.9743473877 ,0.673768068,0.5580978632|H,-2.6424148425,1.254904996,1.1892020619|C,- 1.9752160298,-0.671181207,0.5581243914|H,-2.6440339416,-1.2514296425,1 .1892512386|C,-1.1095970932,-1.4601526764,-0.3604950306|C,-0.079834795 9,-0.7050030161,-1.1092953309|H,0.3406935086,-1.2465246662,-1.95173734 83|C,-0.0789232174,0.7050762742,-1.1093228386|H,0.3422987083,1.2460195 361,-1.9517901841|C,-1.1077107291,1.4615844479,-0.3605529273|O,-1.2641 642261,-2.6716515044,-0.4813215471|O,-1.2607140132,2.6732769761,-0.481 4282655|C,1.6815376182,1.1533193706,0.1397049691|C,1.2603814889,0.6988 442852,1.4014194126|C,1.2594698494,-0.7004111312,1.4014428762|C,1.6800 375223,-1.1554766461,0.1397461012|H,1.8666182146,2.194578716,-0.101241 6475|H,0.8754077869,1.3287540144,2.1957710498|H,0.8736758018,-1.329792 2987,2.1958155458|H,1.8637604987,-2.1969841461,-0.1011672988|C,2.40888 5796,-0.0015635602,-0.5113391463|H,2.4317274893,-0.0015976382,-1.60246 7113|H,3.4509759933,-0.0022345514,-0.1510908321||Version=EM64W-G09RevD .01|State=1-A|HF=-575.5291475|RMSD=6.497e-009|RMSF=4.333e-006|Dipole=1 .1606762,-0.0007448,0.4835731|Quadrupole=5.0288983,-10.4281405,5.39924 23,-0.010044,-3.9035516,0.0028528|PG=C01 [X(C11H10O2)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 23 minutes 22.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 09:43:00 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\ex_2_2molecules_2ndTSopt_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9743473877,0.673768068,0.5580978632 H,0,-2.6424148425,1.254904996,1.1892020619 C,0,-1.9752160298,-0.671181207,0.5581243914 H,0,-2.6440339416,-1.2514296425,1.1892512386 C,0,-1.1095970932,-1.4601526764,-0.3604950306 C,0,-0.0798347959,-0.7050030161,-1.1092953309 H,0,0.3406935086,-1.2465246662,-1.9517373483 C,0,-0.0789232174,0.7050762742,-1.1093228386 H,0,0.3422987083,1.2460195361,-1.9517901841 C,0,-1.1077107291,1.4615844479,-0.3605529273 O,0,-1.2641642261,-2.6716515044,-0.4813215471 O,0,-1.2607140132,2.6732769761,-0.4814282655 C,0,1.6815376182,1.1533193706,0.1397049691 C,0,1.2603814889,0.6988442852,1.4014194126 C,0,1.2594698494,-0.7004111312,1.4014428762 C,0,1.6800375223,-1.1554766461,0.1397461012 H,0,1.8666182146,2.194578716,-0.1012416475 H,0,0.8754077869,1.3287540144,2.1957710498 H,0,0.8736758018,-1.3297922987,2.1958155458 H,0,1.8637604987,-2.1969841461,-0.1011672988 C,0,2.408885796,-0.0015635602,-0.5113391463 H,0,2.4317274893,-0.0015976382,-1.602467113 H,0,3.4509759933,-0.0022345514,-0.1510908321 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3449 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4885 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4803 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.2273 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4101 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.2046 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4803 calculate D2E/DX2 analytically ! ! R13 R(8,13) 2.2046 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.2273 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4056 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.5122 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0844 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4056 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0847 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.5122 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0914 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1026 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.2792 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.6616 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.9823 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.2791 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.9823 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.6616 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 116.5079 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 120.7135 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 122.7772 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 114.0367 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 120.7027 calculate D2E/DX2 analytically ! ! A12 A(5,6,16) 99.4672 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8868 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 91.6327 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 101.761 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 119.8867 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 120.7026 calculate D2E/DX2 analytically ! ! A18 A(6,8,13) 101.7609 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 114.0366 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 91.6332 calculate D2E/DX2 analytically ! ! A21 A(10,8,13) 99.4675 calculate D2E/DX2 analytically ! ! A22 A(1,10,8) 116.5079 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 120.7135 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 122.7772 calculate D2E/DX2 analytically ! ! A25 A(8,13,14) 101.7446 calculate D2E/DX2 analytically ! ! A26 A(8,13,17) 101.8639 calculate D2E/DX2 analytically ! ! A27 A(8,13,21) 89.1342 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 124.1175 calculate D2E/DX2 analytically ! ! A29 A(14,13,21) 106.4775 calculate D2E/DX2 analytically ! ! A30 A(17,13,21) 123.7413 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.8766 calculate D2E/DX2 analytically ! ! A32 A(13,14,18) 125.1738 calculate D2E/DX2 analytically ! ! A33 A(15,14,18) 125.4945 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.8766 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 125.4945 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 125.1738 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 101.7446 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 101.8633 calculate D2E/DX2 analytically ! ! A39 A(6,16,21) 89.1344 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 124.1176 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 106.4776 calculate D2E/DX2 analytically ! ! A42 A(20,16,21) 123.7413 calculate D2E/DX2 analytically ! ! A43 A(13,21,16) 99.5309 calculate D2E/DX2 analytically ! ! A44 A(13,21,22) 116.1379 calculate D2E/DX2 analytically ! ! A45 A(13,21,23) 108.3244 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 116.138 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 108.3244 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 107.8709 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 176.6696 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -176.6696 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) 172.8955 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) -7.5154 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) -10.2281 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) 169.361 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 10.228 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) -169.3611 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -172.8956 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) 7.5153 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -164.1659 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) -10.0883 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,16) 99.7492 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) 15.4139 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) 169.4915 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,16) -80.6709 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -152.5811 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(5,6,8,13) 108.6046 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) 0.0004 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 152.5815 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,13) -98.8138 calculate D2E/DX2 analytically ! ! D25 D(16,6,8,9) 98.8143 calculate D2E/DX2 analytically ! ! D26 D(16,6,8,10) -108.6047 calculate D2E/DX2 analytically ! ! D27 D(16,6,8,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,16,15) -56.6794 calculate D2E/DX2 analytically ! ! D29 D(5,6,16,20) 72.3017 calculate D2E/DX2 analytically ! ! D30 D(5,6,16,21) -163.3337 calculate D2E/DX2 analytically ! ! D31 D(7,6,16,15) -171.3793 calculate D2E/DX2 analytically ! ! D32 D(7,6,16,20) -42.3983 calculate D2E/DX2 analytically ! ! D33 D(7,6,16,21) 81.9663 calculate D2E/DX2 analytically ! ! D34 D(8,6,16,15) 67.6155 calculate D2E/DX2 analytically ! ! D35 D(8,6,16,20) -163.4034 calculate D2E/DX2 analytically ! ! D36 D(8,6,16,21) -39.0388 calculate D2E/DX2 analytically ! ! D37 D(6,8,10,1) 10.0885 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,12) -169.4914 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,1) 164.1656 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,12) -15.4143 calculate D2E/DX2 analytically ! ! D41 D(13,8,10,1) -99.749 calculate D2E/DX2 analytically ! ! D42 D(13,8,10,12) 80.6711 calculate D2E/DX2 analytically ! ! D43 D(6,8,13,14) -67.6155 calculate D2E/DX2 analytically ! ! D44 D(6,8,13,17) 163.4033 calculate D2E/DX2 analytically ! ! D45 D(6,8,13,21) 39.0387 calculate D2E/DX2 analytically ! ! D46 D(9,8,13,14) 171.3794 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,17) 42.3982 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,21) -81.9664 calculate D2E/DX2 analytically ! ! D49 D(10,8,13,14) 56.6794 calculate D2E/DX2 analytically ! ! D50 D(10,8,13,17) -72.3018 calculate D2E/DX2 analytically ! ! D51 D(10,8,13,21) 163.3336 calculate D2E/DX2 analytically ! ! D52 D(8,13,14,15) 73.0755 calculate D2E/DX2 analytically ! ! D53 D(8,13,14,18) -99.5206 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,15) -173.6903 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,18) 13.7135 calculate D2E/DX2 analytically ! ! D56 D(21,13,14,15) -19.5266 calculate D2E/DX2 analytically ! ! D57 D(21,13,14,18) 167.8772 calculate D2E/DX2 analytically ! ! D58 D(8,13,21,16) -72.6778 calculate D2E/DX2 analytically ! ! D59 D(8,13,21,22) 52.771 calculate D2E/DX2 analytically ! ! D60 D(8,13,21,23) 174.2785 calculate D2E/DX2 analytically ! ! D61 D(14,13,21,16) 29.3168 calculate D2E/DX2 analytically ! ! D62 D(14,13,21,22) 154.7656 calculate D2E/DX2 analytically ! ! D63 D(14,13,21,23) -83.7268 calculate D2E/DX2 analytically ! ! D64 D(17,13,21,16) -176.3972 calculate D2E/DX2 analytically ! ! D65 D(17,13,21,22) -50.9484 calculate D2E/DX2 analytically ! ! D66 D(17,13,21,23) 70.5591 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 0.0002 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,19) -172.5665 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 172.5667 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,6) -73.0761 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,20) 173.6905 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,21) 19.5263 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,6) 99.5203 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,20) -13.7132 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,21) -167.8773 calculate D2E/DX2 analytically ! ! D77 D(6,16,21,13) 72.678 calculate D2E/DX2 analytically ! ! D78 D(6,16,21,22) -52.7708 calculate D2E/DX2 analytically ! ! D79 D(6,16,21,23) -174.2783 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,13) -29.3167 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) -154.7655 calculate D2E/DX2 analytically ! ! D82 D(15,16,21,23) 83.7269 calculate D2E/DX2 analytically ! ! D83 D(20,16,21,13) 176.3968 calculate D2E/DX2 analytically ! ! D84 D(20,16,21,22) 50.9481 calculate D2E/DX2 analytically ! ! D85 D(20,16,21,23) -70.5595 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 -1.974347 0.673768 0.558098 2 1 0 -2.642415 1.254905 1.189202 3 6 0 -1.975216 -0.671181 0.558124 4 1 0 -2.644034 -1.251430 1.189251 5 6 0 -1.109597 -1.460153 -0.360495 6 6 0 -0.079835 -0.705003 -1.109295 7 1 0 0.340694 -1.246525 -1.951737 8 6 0 -0.078923 0.705076 -1.109323 9 1 0 0.342299 1.246020 -1.951790 10 6 0 -1.107711 1.461584 -0.360553 11 8 0 -1.264164 -2.671652 -0.481322 12 8 0 -1.260714 2.673277 -0.481428 13 6 0 1.681538 1.153319 0.139705 14 6 0 1.260381 0.698844 1.401419 15 6 0 1.259470 -0.700411 1.401443 16 6 0 1.680038 -1.155477 0.139746 17 1 0 1.866618 2.194579 -0.101242 18 1 0 0.875408 1.328754 2.195771 19 1 0 0.873676 -1.329792 2.195816 20 1 0 1.863760 -2.196984 -0.101167 21 6 0 2.408886 -0.001564 -0.511339 22 1 0 2.431727 -0.001598 -1.602467 23 1 0 3.450976 -0.002235 -0.151091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087349 0.000000 3 C 1.344950 2.133828 0.000000 4 H 2.133828 2.506335 1.087348 0.000000 5 C 2.478956 3.481757 1.488501 2.190839 0.000000 6 C 2.875828 3.961205 2.524659 3.486691 1.480325 7 H 3.917424 5.002158 3.463216 4.332947 2.163569 8 C 2.524659 3.486692 2.875829 3.961206 2.512220 9 H 3.463215 4.332947 3.917423 5.002157 3.458842 10 C 1.488500 2.190839 2.478956 3.481756 2.921738 11 O 3.574435 4.484202 2.363879 2.590730 1.227281 12 O 2.363879 2.590730 3.574435 4.484202 4.137959 13 C 3.710865 4.450655 4.108007 5.059144 3.856277 14 C 3.342946 3.947918 3.613476 4.369559 3.658197 15 C 3.613471 4.369555 3.342938 3.947909 3.048624 16 C 4.108002 5.059139 3.710857 4.450647 2.850461 17 H 4.183373 4.783264 4.838082 5.821196 4.720395 18 H 3.351430 3.659742 3.848075 4.478493 4.272323 19 H 3.848066 4.478485 3.351415 3.659726 3.238069 20 H 4.838070 5.821186 4.183358 4.783248 3.074252 21 C 4.562072 5.475965 4.562071 5.475963 3.811818 22 H 4.953550 5.926140 4.953549 5.926139 4.026271 23 H 5.513081 6.364448 5.513079 6.364444 4.792515 6 7 8 9 10 6 C 0.000000 7 H 1.086185 0.000000 8 C 1.410080 2.166676 0.000000 9 H 2.166676 2.492545 1.086185 0.000000 10 C 2.512219 3.458843 1.480326 2.163569 0.000000 11 O 2.380062 2.601668 3.633383 4.482315 4.137959 12 O 3.633383 4.482316 2.380062 2.601668 1.227281 13 C 2.848824 3.454163 2.204589 2.485258 2.850472 14 C 3.173430 3.984212 2.845629 3.519416 3.048636 15 C 2.845622 3.519404 3.173426 3.984215 3.658196 16 C 2.204582 2.485243 2.848820 3.454165 3.856274 17 H 3.634890 4.194517 2.649524 2.578341 3.074273 18 H 3.996513 4.911192 3.496193 4.182501 3.238085 19 H 3.496184 4.182487 3.996508 4.911191 4.272317 20 H 2.649508 2.578316 3.634880 4.194511 4.720386 21 C 2.654451 2.811066 2.654452 2.811075 3.811822 22 H 2.654419 2.458507 2.654420 2.458513 4.026273 23 H 3.725408 3.803215 3.725411 3.803226 4.792522 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.867570 3.369410 0.000000 14 C 4.612839 3.714757 1.405647 0.000000 15 C 3.714744 4.612841 2.281763 1.399256 0.000000 16 C 3.369397 4.867569 2.308797 2.281762 1.405646 17 H 5.798832 3.186519 1.084680 2.205161 3.317779 18 H 5.267622 3.679423 2.215407 1.084429 2.212684 19 H 3.679403 5.267620 3.323564 2.212685 1.084429 20 H 3.186493 5.798826 3.363890 3.317779 2.205161 21 C 4.541098 4.541104 1.512167 2.338435 2.338435 22 H 4.695292 4.695296 2.220762 3.299395 3.299394 23 H 5.428387 5.428398 2.133256 2.774978 2.774979 16 17 18 19 20 16 C 0.000000 17 H 3.363890 0.000000 18 H 3.323563 2.647342 0.000000 19 H 2.215407 4.322453 2.658547 0.000000 20 H 1.084680 4.391564 4.322453 2.647342 0.000000 21 C 1.512166 2.298973 3.383747 3.383748 2.298972 22 H 2.220761 2.719599 4.314925 4.314925 2.719597 23 H 2.133255 2.708997 3.729992 3.729994 2.708998 21 22 23 21 C 0.000000 22 H 1.091367 0.000000 23 H 1.102602 1.773517 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 -1.910101 0.672465 0.721654 2 1 0 -2.531692 1.253154 1.398966 3 6 0 -1.910093 -0.672484 0.721654 4 1 0 -2.531678 -1.253181 1.398966 5 6 0 -1.111887 -1.460874 -0.256581 6 6 0 -0.138813 -0.705039 -1.077071 7 1 0 0.220730 -1.246270 -1.947470 8 6 0 -0.138821 0.705041 -1.077070 9 1 0 0.220711 1.246275 -1.947473 10 6 0 -1.111905 1.460864 -0.256581 11 8 0 -1.273915 -2.672471 -0.366122 12 8 0 -1.273948 2.672459 -0.366122 13 6 0 1.706181 1.154407 0.042865 14 6 0 1.376647 0.699633 1.331442 15 6 0 1.376647 -0.699623 1.331438 16 6 0 1.706185 -1.154390 0.042861 17 1 0 1.872877 2.195791 -0.210635 18 1 0 1.049070 1.329276 2.151337 19 1 0 1.049070 -1.329271 2.151330 20 1 0 1.872881 -2.195773 -0.210646 21 6 0 2.385847 0.000011 -0.658614 22 1 0 2.330583 0.000013 -1.748581 23 1 0 3.451036 0.000012 -0.373828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889844 0.6659482 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 776.2867950769 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= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex_2_2molecules_2ndTSopt_B3LYP.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) = -575.529147515 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 62 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 7 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.46D-11 5.48D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.08D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 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 -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82684 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03187 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250492 0.341332 0.418629 -0.035023 -0.013093 -0.001273 2 H 0.341332 0.561665 -0.035023 -0.006952 0.003231 -0.000725 3 C 0.418629 -0.035023 5.250492 0.341332 0.370909 -0.112898 4 H -0.035023 -0.006952 0.341332 0.561665 -0.031799 0.007115 5 C -0.013093 0.003231 0.370909 -0.031799 4.384215 0.353401 6 C -0.001273 -0.000725 -0.112898 0.007115 0.353401 5.440538 7 H -0.000511 0.000017 0.006578 -0.000159 -0.027287 0.343348 8 C -0.112898 0.007115 -0.001274 -0.000725 -0.005437 0.298380 9 H 0.006578 -0.000159 -0.000511 0.000017 0.002153 -0.033389 10 C 0.370909 -0.031799 -0.013093 0.003231 -0.016945 -0.005437 11 O 0.005855 -0.000069 -0.067772 0.001997 0.521194 -0.072884 12 O -0.067772 0.001997 0.005855 -0.000069 -0.000098 0.005149 13 C -0.001226 -0.000037 -0.001294 0.000009 -0.000585 -0.030004 14 C 0.004816 -0.000106 0.000804 0.000056 -0.001259 -0.028236 15 C 0.000805 0.000056 0.004816 -0.000106 -0.005183 -0.002853 16 C -0.001294 0.000009 -0.001227 -0.000037 -0.003648 0.104988 17 H 0.000093 -0.000002 -0.000030 0.000000 -0.000005 0.001992 18 H 0.000540 0.000064 0.000129 -0.000001 -0.000054 -0.000308 19 H 0.000129 -0.000001 0.000540 0.000064 0.000956 -0.000038 20 H -0.000030 0.000000 0.000093 -0.000002 -0.001178 -0.014861 21 C 0.000121 0.000000 0.000121 0.000000 0.001508 -0.026552 22 H -0.000006 0.000000 -0.000006 0.000000 0.000334 -0.002932 23 H -0.000002 0.000000 -0.000002 0.000000 -0.000029 0.003419 7 8 9 10 11 12 1 C -0.000511 -0.112898 0.006578 0.370909 0.005855 -0.067772 2 H 0.000017 0.007115 -0.000159 -0.031799 -0.000069 0.001997 3 C 0.006578 -0.001274 -0.000511 -0.013093 -0.067772 0.005855 4 H -0.000159 -0.000725 0.000017 0.003231 0.001997 -0.000069 5 C -0.027287 -0.005437 0.002153 -0.016945 0.521194 -0.000098 6 C 0.343348 0.298380 -0.033389 -0.005437 -0.072884 0.005149 7 H 0.557402 -0.033389 -0.006739 0.002153 0.002396 -0.000055 8 C -0.033389 5.440536 0.343348 0.353402 0.005149 -0.072884 9 H -0.006739 0.343348 0.557402 -0.027287 -0.000055 0.002396 10 C 0.002153 0.353402 -0.027287 4.384215 -0.000098 0.521194 11 O 0.002396 0.005149 -0.000055 -0.000098 8.104010 0.000000 12 O -0.000055 -0.072884 0.002396 0.521194 0.000000 8.104010 13 C 0.000560 0.104989 -0.008524 -0.003648 -0.000009 -0.003073 14 C 0.000592 -0.002852 0.000742 -0.005183 0.000091 -0.001457 15 C 0.000742 -0.028236 0.000592 -0.001259 -0.001457 0.000091 16 C -0.008524 -0.030005 0.000560 -0.000585 -0.003074 -0.000009 17 H -0.000070 -0.014861 -0.000165 -0.001178 0.000000 0.002478 18 H 0.000005 -0.000038 -0.000049 0.000956 0.000000 0.000040 19 H -0.000049 -0.000308 0.000005 -0.000054 0.000040 0.000000 20 H -0.000165 0.001992 -0.000070 -0.000005 0.002478 0.000000 21 C -0.003129 -0.026552 -0.003129 0.001508 0.000126 0.000126 22 H 0.001509 -0.002933 0.001509 0.000334 0.000000 0.000000 23 H 0.000053 0.003419 0.000053 -0.000029 -0.000001 -0.000001 13 14 15 16 17 18 1 C -0.001226 0.004816 0.000805 -0.001294 0.000093 0.000540 2 H -0.000037 -0.000106 0.000056 0.000009 -0.000002 0.000064 3 C -0.001294 0.000804 0.004816 -0.001227 -0.000030 0.000129 4 H 0.000009 0.000056 -0.000106 -0.000037 0.000000 -0.000001 5 C -0.000585 -0.001259 -0.005183 -0.003648 -0.000005 -0.000054 6 C -0.030004 -0.028236 -0.002853 0.104988 0.001992 -0.000308 7 H 0.000560 0.000592 0.000742 -0.008524 -0.000070 0.000005 8 C 0.104989 -0.002852 -0.028236 -0.030005 -0.014861 -0.000038 9 H -0.008524 0.000742 0.000592 0.000560 -0.000165 -0.000049 10 C -0.003648 -0.005183 -0.001259 -0.000585 -0.001178 0.000956 11 O -0.000009 0.000091 -0.001457 -0.003074 0.000000 0.000000 12 O -0.003073 -0.001457 0.000091 -0.000009 0.002478 0.000040 13 C 5.066762 0.518832 -0.052842 -0.072732 0.366381 -0.049441 14 C 0.518832 4.903748 0.529001 -0.052843 -0.039634 0.370581 15 C -0.052842 0.529001 4.903747 0.518832 0.007082 -0.046843 16 C -0.072732 -0.052843 0.518832 5.066765 0.004904 0.006253 17 H 0.366381 -0.039634 0.007082 0.004904 0.552391 -0.003435 18 H -0.049441 0.370581 -0.046843 0.006253 -0.003435 0.567625 19 H 0.006253 -0.046843 0.370581 -0.049442 -0.000109 -0.003208 20 H 0.004904 0.007082 -0.039634 0.366381 -0.000131 -0.000109 21 C 0.361801 -0.067752 -0.067753 0.361802 -0.039364 0.006373 22 H -0.034352 0.005414 0.005414 -0.034352 -0.001140 -0.000115 23 H -0.026297 -0.002228 -0.002228 -0.026297 0.000077 -0.000212 19 20 21 22 23 1 C 0.000129 -0.000030 0.000121 -0.000006 -0.000002 2 H -0.000001 0.000000 0.000000 0.000000 0.000000 3 C 0.000540 0.000093 0.000121 -0.000006 -0.000002 4 H 0.000064 -0.000002 0.000000 0.000000 0.000000 5 C 0.000956 -0.001178 0.001508 0.000334 -0.000029 6 C -0.000038 -0.014861 -0.026552 -0.002932 0.003419 7 H -0.000049 -0.000165 -0.003129 0.001509 0.000053 8 C -0.000308 0.001992 -0.026552 -0.002933 0.003419 9 H 0.000005 -0.000070 -0.003129 0.001509 0.000053 10 C -0.000054 -0.000005 0.001508 0.000334 -0.000029 11 O 0.000040 0.002478 0.000126 0.000000 -0.000001 12 O 0.000000 0.000000 0.000126 0.000000 -0.000001 13 C 0.006253 0.004904 0.361801 -0.034352 -0.026297 14 C -0.046843 0.007082 -0.067752 0.005414 -0.002228 15 C 0.370581 -0.039634 -0.067753 0.005414 -0.002228 16 C -0.049442 0.366381 0.361802 -0.034352 -0.026297 17 H -0.000109 -0.000131 -0.039364 -0.001140 0.000077 18 H -0.003208 -0.000109 0.006373 -0.000115 -0.000212 19 H 0.567625 -0.003435 0.006373 -0.000115 -0.000212 20 H -0.003435 0.552391 -0.039364 -0.001140 0.000077 21 C 0.006373 -0.039364 5.117049 0.368122 0.344235 22 H -0.000115 -0.001140 0.368122 0.566598 -0.031425 23 H -0.000212 0.000077 0.344235 -0.031425 0.557172 Mulliken charges: 1 1 C -0.167170 2 H 0.159389 3 C -0.167171 4 H 0.159389 5 C 0.468700 6 C -0.225939 7 H 0.164724 8 C -0.225938 9 H 0.164724 10 C 0.468699 11 O -0.497918 12 O -0.497917 13 C -0.146425 14 C -0.093365 15 C -0.093364 16 C -0.146425 17 H 0.164723 18 H 0.151246 19 H 0.151246 20 H 0.164724 21 C -0.295671 22 H 0.159278 23 H 0.180460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007782 3 C -0.007782 5 C 0.468700 6 C -0.061215 8 C -0.061215 10 C 0.468699 11 O -0.497918 12 O -0.497917 13 C 0.018299 14 C 0.057881 15 C 0.057882 16 C 0.018299 21 C 0.044067 APT charges: 1 1 C -0.074232 2 H 0.027416 3 C -0.074233 4 H 0.027416 5 C 0.793351 6 C -0.163493 7 H 0.013763 8 C -0.163493 9 H 0.013763 10 C 0.793350 11 O -0.689576 12 O -0.689576 13 C 0.124161 14 C -0.101141 15 C -0.101140 16 C 0.124159 17 H 0.016032 18 H 0.058043 19 H 0.058043 20 H 0.016033 21 C -0.011958 22 H 0.008593 23 H -0.005283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046816 3 C -0.046816 5 C 0.793351 6 C -0.149730 8 C -0.149729 10 C 0.793350 11 O -0.689576 12 O -0.689576 13 C 0.140193 14 C -0.043098 15 C -0.043097 16 C 0.140192 21 C -0.008648 Electronic spatial extent (au): = 1884.5984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1677 YYY= 0.0004 ZZZ= -0.9498 XYY= 31.0558 XXY= -0.0003 XXZ= 1.2948 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9889 YYYY= -1090.7889 ZZZZ= -386.0637 XXXY= 0.0005 XXXZ= -34.4031 YYYX= 0.0007 YYYZ= -0.0001 ZZZX= -7.6173 ZZZY= 0.0000 XXYY= -360.7432 XXZZ= -246.9333 YYZZ= -210.5964 XXYZ= 0.0001 YYXZ= -16.1757 ZZXY= -0.0001 N-N= 7.762867950769D+02 E-N=-2.891328966177D+03 KE= 5.702169994269D+02 Exact polarizability: 119.753 0.000 136.314 -3.580 0.000 96.774 Approx polarizability: 188.511 -0.001 294.695 10.929 0.000 172.800 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 --- -439.7986 -0.0009 -0.0003 0.0002 3.4856 5.1836 Low frequencies --- 8.6010 83.5663 101.0797 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7535532 13.4207553 18.0041590 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 -- -439.7986 83.5658 101.0790 Red. masses -- 9.7706 4.8337 7.7663 Frc consts -- 1.1135 0.0199 0.0468 IR Inten -- 2.9457 0.6127 11.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.08 -0.04 -0.25 0.00 -0.20 2 1 -0.04 -0.01 -0.06 -0.04 0.10 -0.07 -0.37 0.00 -0.31 3 6 0.00 0.00 -0.02 0.02 0.08 0.04 -0.25 0.00 -0.20 4 1 -0.04 0.01 -0.06 0.04 0.10 0.07 -0.37 0.00 -0.31 5 6 0.05 -0.02 0.02 0.04 0.05 0.08 0.01 -0.03 0.03 6 6 0.36 -0.10 0.26 0.00 0.03 0.00 -0.04 0.00 -0.01 7 1 -0.10 0.05 -0.03 -0.06 0.02 -0.02 -0.03 -0.01 0.00 8 6 0.36 0.10 0.26 0.00 0.03 0.00 -0.04 0.00 -0.01 9 1 -0.10 -0.05 -0.03 0.06 0.02 0.02 -0.03 0.01 0.00 10 6 0.05 0.02 0.02 -0.04 0.05 -0.08 0.01 0.03 0.03 11 8 -0.02 0.00 -0.01 0.10 0.03 0.18 0.26 -0.08 0.26 12 8 -0.02 0.00 -0.01 -0.10 0.03 -0.18 0.26 0.08 0.26 13 6 -0.35 -0.05 -0.24 -0.03 -0.02 0.18 -0.02 0.00 -0.05 14 6 -0.02 -0.07 0.02 -0.02 -0.22 0.10 0.00 0.00 -0.05 15 6 -0.02 0.07 0.02 0.02 -0.22 -0.10 0.00 0.00 -0.05 16 6 -0.35 0.05 -0.24 0.03 -0.02 -0.18 -0.02 0.00 -0.05 17 1 -0.13 -0.04 -0.08 -0.07 0.02 0.33 -0.04 0.00 -0.06 18 1 0.11 -0.03 0.04 -0.04 -0.36 0.20 0.00 0.00 -0.05 19 1 0.11 0.03 0.04 0.04 -0.36 -0.20 0.00 0.00 -0.05 20 1 -0.13 0.04 -0.08 0.07 0.02 -0.33 -0.04 0.00 -0.06 21 6 -0.01 0.00 -0.04 0.00 0.10 0.00 -0.02 0.00 -0.06 22 1 0.18 0.00 -0.05 0.00 0.27 0.00 -0.04 0.00 -0.06 23 1 -0.08 0.00 0.21 0.00 0.08 0.00 -0.02 0.00 -0.07 4 5 6 A A A Frequencies -- 126.9652 132.7620 185.4197 Red. masses -- 4.5339 5.3490 6.5376 Frc consts -- 0.0431 0.0555 0.1324 IR Inten -- 0.8166 0.2022 5.4267 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.21 0.00 0.08 -0.02 0.05 0.04 2 1 0.04 0.05 -0.01 0.31 0.00 0.18 -0.04 0.00 0.06 3 6 -0.02 0.02 0.00 0.21 0.00 0.08 0.02 0.05 -0.04 4 1 -0.04 0.05 0.01 0.31 0.00 0.18 0.04 0.00 -0.06 5 6 -0.06 -0.03 0.00 0.08 -0.01 -0.02 0.05 0.09 -0.06 6 6 -0.03 -0.09 -0.01 -0.04 0.00 -0.14 -0.11 0.13 -0.12 7 1 -0.01 -0.11 0.02 -0.05 -0.01 -0.14 -0.02 0.17 -0.10 8 6 0.03 -0.09 0.01 -0.04 0.00 -0.14 0.11 0.13 0.12 9 1 0.01 -0.11 -0.02 -0.05 0.01 -0.14 0.02 0.17 0.10 10 6 0.06 -0.03 0.00 0.08 0.01 -0.02 -0.05 0.09 0.06 11 8 -0.19 -0.01 -0.01 0.14 -0.03 0.07 0.17 0.06 0.02 12 8 0.19 -0.01 0.01 0.14 0.03 0.07 -0.17 0.06 -0.02 13 6 -0.25 0.04 -0.02 -0.13 0.00 -0.01 -0.22 -0.17 -0.18 14 6 -0.14 -0.03 0.00 -0.26 0.00 -0.04 -0.08 -0.06 -0.08 15 6 0.14 -0.03 0.00 -0.26 0.00 -0.04 0.08 -0.06 0.08 16 6 0.25 0.04 0.02 -0.13 0.00 -0.01 0.22 -0.17 0.18 17 1 -0.41 0.07 0.02 -0.12 0.00 0.00 -0.13 -0.19 -0.20 18 1 -0.25 -0.10 0.00 -0.35 0.00 -0.08 -0.14 0.00 -0.16 19 1 0.25 -0.10 0.00 -0.35 0.00 -0.08 0.14 0.00 0.16 20 1 0.41 0.07 -0.02 -0.12 0.00 0.00 0.13 -0.19 0.20 21 6 0.00 0.17 0.00 -0.06 0.00 0.06 0.00 -0.19 0.00 22 1 0.00 0.13 0.00 0.05 0.00 0.05 0.00 -0.38 0.00 23 1 0.00 0.40 0.00 -0.09 0.00 0.16 0.00 0.10 0.00 7 8 9 A A A Frequencies -- 273.0475 284.5225 403.1471 Red. masses -- 4.3692 3.6739 7.0987 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4764 1.8325 16.3352 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.01 0.21 -0.05 0.00 0.03 -0.12 0.02 0.16 2 1 0.45 0.03 0.38 -0.10 0.01 -0.03 -0.18 0.02 0.10 3 6 -0.25 0.01 -0.21 -0.05 0.00 0.03 -0.12 -0.02 0.16 4 1 -0.45 0.03 -0.38 -0.10 -0.01 -0.03 -0.18 -0.02 0.10 5 6 -0.13 -0.01 -0.08 0.00 0.02 0.05 0.01 0.05 0.11 6 6 -0.03 -0.01 0.00 0.05 0.00 0.06 -0.04 0.04 0.17 7 1 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.06 -0.01 0.20 8 6 0.03 -0.01 0.00 0.05 0.00 0.06 -0.04 -0.04 0.17 9 1 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.06 0.01 0.20 10 6 0.13 -0.01 0.08 0.00 -0.02 0.05 0.01 -0.05 0.11 11 8 0.07 -0.05 0.08 -0.08 0.03 0.05 0.23 0.06 -0.26 12 8 -0.07 -0.05 -0.08 -0.08 -0.03 0.05 0.23 -0.06 -0.26 13 6 0.00 0.03 0.01 0.14 0.00 -0.06 0.04 0.01 0.01 14 6 0.01 0.02 0.01 -0.15 0.00 -0.14 -0.09 0.01 -0.05 15 6 -0.01 0.02 -0.01 -0.15 0.00 -0.14 -0.09 -0.01 -0.05 16 6 0.00 0.03 -0.01 0.14 0.00 -0.06 0.04 -0.01 0.01 17 1 0.00 0.03 0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 18 1 0.03 0.01 0.03 -0.39 0.00 -0.24 -0.22 0.01 -0.10 19 1 -0.03 0.01 -0.03 -0.39 0.00 -0.24 -0.22 -0.01 -0.10 20 1 0.00 0.03 -0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 21 6 0.00 0.04 0.00 0.24 0.00 0.04 -0.10 0.00 -0.10 22 1 0.00 0.06 0.00 0.41 0.00 0.03 -0.33 0.00 -0.09 23 1 0.00 0.03 0.00 0.20 0.00 0.22 -0.03 0.00 -0.36 10 11 12 A A A Frequencies -- 436.0790 455.7280 472.8265 Red. masses -- 5.2222 9.5946 2.3253 Frc consts -- 0.5851 1.1741 0.3063 IR Inten -- 2.5261 1.3763 7.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.03 -0.08 -0.04 0.04 0.05 0.00 -0.06 2 1 0.18 0.13 0.06 -0.11 0.19 -0.20 -0.02 -0.02 -0.12 3 6 -0.09 0.07 -0.03 -0.08 0.04 0.04 0.05 0.00 -0.06 4 1 -0.18 0.13 -0.06 -0.11 -0.19 -0.20 -0.02 0.02 -0.12 5 6 0.05 0.05 0.09 0.07 0.34 0.00 0.06 -0.03 0.01 6 6 0.22 -0.05 0.24 0.12 0.04 -0.18 0.08 -0.01 0.05 7 1 0.19 -0.19 0.32 0.04 -0.18 -0.07 0.15 0.01 0.07 8 6 -0.22 -0.05 -0.24 0.12 -0.04 -0.18 0.08 0.01 0.05 9 1 -0.19 -0.19 -0.32 0.04 0.18 -0.07 0.15 -0.01 0.07 10 6 -0.05 0.05 -0.09 0.07 -0.34 0.00 0.06 0.03 0.01 11 8 0.08 0.07 -0.12 0.00 0.38 0.10 -0.06 -0.02 0.04 12 8 -0.08 0.07 0.12 0.00 -0.38 0.10 -0.06 0.02 0.04 13 6 -0.01 -0.06 -0.01 -0.05 0.00 0.02 0.07 0.01 0.05 14 6 -0.11 -0.05 -0.05 0.01 0.00 0.02 -0.08 0.00 0.00 15 6 0.11 -0.05 0.05 0.01 0.00 0.02 -0.08 0.00 0.00 16 6 0.01 -0.06 0.01 -0.05 0.00 0.02 0.07 -0.01 0.05 17 1 -0.09 -0.05 -0.04 -0.06 0.00 0.01 0.08 0.00 0.06 18 1 -0.25 -0.05 -0.10 0.07 0.00 0.05 -0.18 0.01 -0.05 19 1 0.25 -0.05 0.10 0.07 0.00 0.05 -0.18 -0.01 -0.05 20 1 0.09 -0.05 0.04 -0.06 0.00 0.01 0.08 0.00 0.06 21 6 0.00 -0.06 0.00 -0.10 0.00 -0.03 -0.15 0.00 -0.13 22 1 0.00 -0.07 0.00 -0.18 0.00 -0.02 -0.58 0.00 -0.11 23 1 0.00 -0.05 0.00 -0.07 0.00 -0.11 -0.02 0.00 -0.60 13 14 15 A A A Frequencies -- 477.8558 569.7953 585.8131 Red. masses -- 5.1127 3.0216 2.2526 Frc consts -- 0.6879 0.5780 0.4555 IR Inten -- 0.5519 1.1606 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.18 0.00 0.05 0.02 0.03 0.00 -0.01 2 1 -0.19 -0.19 0.32 0.01 0.06 0.02 -0.45 -0.03 -0.42 3 6 0.11 0.05 -0.18 0.00 0.05 -0.02 0.03 0.00 -0.01 4 1 0.19 -0.19 -0.32 -0.01 0.06 -0.02 -0.45 0.03 -0.42 5 6 0.15 0.02 -0.16 0.04 0.00 0.01 0.16 -0.04 0.14 6 6 0.22 -0.06 -0.08 0.04 -0.06 0.02 -0.05 0.00 -0.04 7 1 0.32 0.12 -0.15 0.09 -0.11 0.07 -0.19 0.02 -0.11 8 6 -0.22 -0.06 0.08 -0.04 -0.06 -0.02 -0.05 0.00 -0.04 9 1 -0.32 0.12 0.15 -0.09 -0.11 -0.07 -0.19 -0.02 -0.11 10 6 -0.15 0.02 0.16 -0.04 0.00 -0.01 0.16 0.04 0.14 11 8 -0.09 0.03 0.11 0.02 0.01 -0.04 -0.04 0.00 -0.04 12 8 0.09 0.03 -0.11 -0.02 0.01 0.04 -0.04 0.00 -0.04 13 6 0.03 -0.01 0.00 -0.13 -0.02 -0.05 -0.02 0.00 -0.01 14 6 -0.02 0.00 -0.02 0.23 -0.01 0.07 0.01 0.00 0.00 15 6 0.02 0.00 0.02 -0.23 -0.01 -0.07 0.01 0.00 0.00 16 6 -0.03 -0.01 0.00 0.13 -0.02 0.05 -0.02 0.00 -0.01 17 1 -0.02 -0.02 -0.03 -0.11 -0.02 -0.05 -0.04 0.00 -0.02 18 1 -0.05 0.01 -0.04 0.54 0.00 0.19 0.06 0.00 0.02 19 1 0.05 0.01 0.04 -0.54 0.00 -0.19 0.06 0.00 0.02 20 1 0.02 -0.02 0.03 0.11 -0.02 0.05 -0.04 0.00 -0.02 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 0.00 0.02 22 1 0.00 -0.01 0.00 0.00 -0.10 0.00 0.08 0.00 0.02 23 1 0.00 -0.05 0.00 0.00 0.27 0.00 -0.04 0.00 0.12 16 17 18 A A A Frequencies -- 630.0223 761.8221 776.1388 Red. masses -- 5.8629 3.7694 3.6844 Frc consts -- 1.3711 1.2889 1.3077 IR Inten -- 0.6644 5.9523 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.29 -0.01 -0.11 0.02 0.14 -0.01 0.13 -0.04 2 1 -0.09 0.38 -0.11 -0.16 0.07 0.06 0.01 0.30 -0.16 3 6 0.07 0.29 0.01 -0.11 -0.02 0.14 0.01 0.13 0.04 4 1 0.09 0.38 0.11 -0.16 -0.07 0.06 -0.01 0.30 0.16 5 6 -0.03 -0.04 -0.07 -0.01 -0.05 -0.01 -0.04 -0.12 -0.05 6 6 -0.05 -0.24 -0.14 0.10 -0.06 -0.16 0.07 0.18 0.06 7 1 -0.11 -0.21 -0.18 -0.20 -0.08 -0.28 0.31 0.33 0.06 8 6 0.05 -0.24 0.14 0.10 0.06 -0.16 -0.07 0.18 -0.06 9 1 0.11 -0.21 0.18 -0.20 0.08 -0.28 -0.31 0.33 -0.06 10 6 0.03 -0.04 0.07 -0.01 0.05 -0.01 0.04 -0.12 0.05 11 8 0.12 -0.06 -0.10 0.00 -0.07 -0.01 -0.03 -0.16 0.00 12 8 -0.12 -0.06 0.10 0.00 0.07 -0.01 0.03 -0.16 0.00 13 6 0.07 0.02 0.03 0.00 -0.12 0.01 -0.02 0.02 -0.04 14 6 -0.05 0.03 0.00 -0.03 -0.03 0.11 0.01 -0.05 -0.05 15 6 0.05 0.03 0.00 -0.03 0.03 0.11 -0.01 -0.05 0.05 16 6 -0.07 0.02 -0.03 0.00 0.12 0.01 0.02 0.02 0.04 17 1 -0.02 0.02 -0.01 0.09 -0.09 0.17 0.17 0.03 0.12 18 1 -0.13 0.02 -0.03 -0.04 0.08 0.03 0.06 -0.03 -0.04 19 1 0.13 0.02 0.03 -0.04 -0.08 0.03 -0.06 -0.03 0.04 20 1 0.02 0.02 0.01 0.09 0.09 0.17 -0.17 0.03 -0.12 21 6 0.00 0.01 0.00 0.16 0.00 -0.11 0.00 0.02 0.00 22 1 0.00 0.10 0.00 -0.22 0.00 -0.10 0.00 -0.09 0.00 23 1 0.00 -0.14 0.00 0.24 0.00 -0.46 0.00 0.12 0.00 19 20 21 A A A Frequencies -- 777.4048 792.6486 808.2609 Red. masses -- 1.9716 6.5844 1.5892 Frc consts -- 0.7020 2.4374 0.6117 IR Inten -- 14.3733 0.6098 25.4901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.06 0.11 0.07 0.12 -0.03 0.01 0.08 2 1 -0.03 0.04 0.07 0.26 0.13 0.21 -0.17 0.04 -0.07 3 6 -0.05 -0.01 0.06 -0.11 0.07 -0.12 -0.03 -0.01 0.08 4 1 -0.03 -0.04 0.07 -0.26 0.13 -0.21 -0.17 -0.04 -0.07 5 6 0.00 -0.03 0.00 0.32 -0.10 0.26 0.00 -0.03 -0.02 6 6 0.07 -0.02 -0.05 -0.10 0.05 -0.11 0.05 0.00 -0.05 7 1 0.07 -0.05 -0.03 -0.12 0.06 -0.13 0.38 -0.08 0.14 8 6 0.07 0.02 -0.05 0.10 0.05 0.11 0.05 0.00 -0.05 9 1 0.07 0.05 -0.03 0.12 0.06 0.13 0.38 0.08 0.14 10 6 0.00 0.03 0.00 -0.32 -0.10 -0.26 0.00 0.03 -0.02 11 8 0.00 -0.03 0.00 -0.08 -0.04 -0.06 -0.01 -0.04 0.00 12 8 0.00 0.03 0.00 0.08 -0.04 0.06 -0.01 0.04 0.00 13 6 0.03 0.08 -0.01 0.00 0.01 0.01 -0.02 0.06 0.01 14 6 -0.04 0.00 -0.07 -0.03 0.02 0.01 0.07 0.02 -0.03 15 6 -0.04 0.00 -0.07 0.03 0.02 -0.01 0.07 -0.02 -0.03 16 6 0.03 -0.08 -0.01 0.00 0.01 -0.01 -0.02 -0.06 0.01 17 1 0.45 0.04 0.10 0.27 0.00 0.11 -0.30 0.06 -0.16 18 1 0.40 -0.03 0.13 0.01 0.01 0.03 -0.36 -0.08 -0.12 19 1 0.40 0.03 0.13 -0.01 0.01 -0.03 -0.36 0.08 -0.12 20 1 0.45 -0.04 0.10 -0.27 0.00 -0.11 -0.30 -0.06 -0.16 21 6 -0.15 0.00 0.07 0.00 -0.02 0.00 -0.04 0.00 0.04 22 1 0.06 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.04 23 1 -0.19 0.00 0.24 0.00 -0.02 0.00 -0.05 0.00 0.05 22 23 24 A A A Frequencies -- 808.5856 849.3939 855.7208 Red. masses -- 2.8388 1.4357 1.5630 Frc consts -- 1.0935 0.6103 0.6743 IR Inten -- 1.5147 7.2095 1.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.06 0.00 -0.04 0.03 0.00 -0.01 2 1 0.03 0.08 -0.04 0.28 0.01 0.26 0.05 0.04 -0.02 3 6 -0.01 0.02 0.01 -0.06 0.00 -0.04 -0.03 0.00 0.01 4 1 -0.03 0.08 0.04 0.28 -0.01 0.26 -0.05 0.04 0.02 5 6 0.00 -0.03 0.00 0.05 -0.01 0.04 0.02 -0.01 0.02 6 6 0.04 0.06 0.00 0.02 -0.01 -0.01 0.02 0.02 -0.03 7 1 0.00 0.14 -0.06 -0.37 0.07 -0.24 -0.09 0.09 -0.12 8 6 -0.04 0.06 0.00 0.02 0.01 -0.01 -0.02 0.02 0.03 9 1 0.00 0.14 0.06 -0.37 -0.07 -0.24 0.09 0.09 0.12 10 6 0.00 -0.03 0.00 0.05 0.01 0.04 -0.02 -0.01 -0.02 11 8 -0.01 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.01 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.03 -0.09 0.11 0.01 0.07 0.00 0.07 0.01 -0.03 14 6 -0.01 0.14 0.17 0.05 0.00 0.00 0.08 -0.06 -0.06 15 6 0.01 0.14 -0.17 0.05 0.00 0.00 -0.08 -0.06 0.06 16 6 0.03 -0.09 -0.11 0.01 -0.07 0.00 -0.07 0.01 0.03 17 1 -0.40 -0.15 -0.32 0.02 0.05 -0.05 -0.57 0.05 -0.21 18 1 -0.21 0.03 0.17 -0.32 -0.11 -0.05 -0.13 0.00 -0.20 19 1 0.21 0.03 -0.17 -0.32 0.11 -0.05 0.13 0.00 0.20 20 1 0.40 -0.14 0.32 0.02 -0.05 -0.05 0.57 0.05 0.21 21 6 0.00 -0.12 0.00 -0.04 0.00 0.06 0.00 0.08 0.00 22 1 0.00 0.13 0.00 -0.14 0.00 0.07 0.00 0.08 0.00 23 1 0.00 -0.18 0.00 0.00 0.00 -0.06 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 885.0225 917.3022 931.1907 Red. masses -- 1.6846 1.7413 2.0610 Frc consts -- 0.7774 0.8633 1.0530 IR Inten -- 50.6586 3.7003 3.0086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.00 0.00 -0.01 0.09 -0.03 -0.09 2 1 0.32 0.02 0.31 0.02 0.00 0.01 0.16 0.12 -0.15 3 6 -0.08 0.00 -0.04 0.00 0.00 -0.01 -0.09 -0.03 0.09 4 1 0.32 -0.02 0.31 0.02 0.00 0.01 -0.16 0.12 0.15 5 6 0.09 -0.02 0.08 0.00 0.00 0.01 -0.01 0.00 0.00 6 6 0.00 0.02 -0.03 -0.01 0.00 -0.01 0.13 -0.03 -0.08 7 1 0.32 -0.09 0.18 0.05 -0.04 0.04 -0.20 0.22 -0.38 8 6 0.00 -0.02 -0.03 -0.01 0.00 -0.01 -0.13 -0.03 0.08 9 1 0.32 0.09 0.18 0.05 0.04 0.04 0.20 0.22 0.38 10 6 0.09 0.02 0.08 0.00 0.00 0.01 0.01 0.00 0.00 11 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 12 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 13 6 -0.01 -0.05 0.01 0.03 -0.13 -0.03 -0.01 -0.04 0.01 14 6 -0.03 0.01 -0.01 0.04 0.00 0.05 -0.05 0.01 -0.03 15 6 -0.03 -0.01 -0.01 0.04 0.00 0.05 0.05 0.01 0.03 16 6 -0.01 0.05 0.01 0.03 0.13 -0.03 0.01 -0.04 -0.01 17 1 -0.23 -0.03 -0.04 0.35 -0.20 -0.06 0.13 -0.06 0.04 18 1 0.21 0.10 0.01 -0.32 0.12 -0.19 0.29 0.11 0.03 19 1 0.21 -0.10 0.01 -0.32 -0.12 -0.19 -0.29 0.11 -0.03 20 1 -0.23 0.03 -0.04 0.35 0.20 -0.06 -0.13 -0.06 -0.04 21 6 0.02 0.00 -0.05 -0.14 0.00 -0.02 0.00 0.02 0.00 22 1 0.14 0.00 -0.06 0.26 0.00 -0.03 0.00 0.07 0.00 23 1 -0.02 0.00 0.09 -0.24 0.00 0.38 0.00 0.28 0.00 28 29 30 A A A Frequencies -- 968.8325 980.3941 984.5652 Red. masses -- 1.3749 1.8589 1.6861 Frc consts -- 0.7604 1.0527 0.9630 IR Inten -- 13.2060 6.0751 1.2534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 0.03 -0.01 -0.04 0.00 0.00 -0.01 2 1 -0.05 -0.03 0.05 0.07 0.05 -0.06 0.01 -0.01 0.01 3 6 0.03 0.01 -0.03 -0.03 -0.01 0.04 0.00 0.00 -0.01 4 1 0.05 -0.03 -0.05 -0.07 0.05 0.06 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 6 6 -0.03 0.02 0.03 0.03 -0.01 -0.04 -0.01 -0.01 -0.01 7 1 -0.08 -0.02 0.03 0.06 0.04 -0.06 0.04 -0.05 0.05 8 6 0.03 0.02 -0.03 -0.03 -0.01 0.04 -0.01 0.01 -0.01 9 1 0.08 -0.02 -0.03 -0.06 0.04 0.06 0.04 0.05 0.05 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 11 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.03 0.00 0.02 -0.03 0.14 -0.01 -0.04 0.09 0.03 14 6 -0.10 -0.01 -0.03 -0.01 -0.02 0.02 0.02 -0.03 0.02 15 6 0.10 -0.01 0.03 0.01 -0.02 -0.02 0.02 0.03 0.02 16 6 -0.03 0.00 -0.02 0.03 0.14 0.01 -0.04 -0.09 0.03 17 1 -0.28 0.02 -0.09 -0.14 0.19 0.08 0.10 0.18 0.46 18 1 0.58 0.05 0.19 -0.02 -0.20 0.16 -0.20 -0.15 0.03 19 1 -0.58 0.05 -0.19 0.02 -0.20 -0.16 -0.20 0.15 0.03 20 1 0.28 0.02 0.09 0.14 0.19 -0.08 0.10 -0.18 0.46 21 6 0.00 -0.01 0.00 0.00 -0.15 0.00 0.03 0.00 -0.19 22 1 0.00 0.00 0.00 0.00 -0.67 0.00 0.44 0.00 -0.22 23 1 0.00 -0.14 0.00 0.00 -0.41 0.00 -0.08 0.00 0.22 31 32 33 A A A Frequencies -- 1005.1697 1017.9259 1029.6375 Red. masses -- 1.4828 1.2997 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0678 1.0572 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.03 -0.02 -0.06 0.09 -0.01 0.06 2 1 -0.02 0.09 -0.04 0.18 0.06 0.01 -0.49 0.00 -0.48 3 6 -0.01 -0.01 0.03 -0.03 -0.02 0.06 -0.09 -0.01 -0.06 4 1 -0.02 -0.09 -0.04 -0.18 0.06 -0.01 0.49 0.00 0.48 5 6 0.01 0.00 -0.05 0.02 0.01 -0.01 0.01 0.00 0.00 6 6 0.04 0.02 0.02 -0.02 -0.01 -0.07 0.00 0.00 -0.01 7 1 -0.21 0.25 -0.23 0.58 -0.09 0.23 0.11 -0.02 0.04 8 6 0.04 -0.02 0.02 0.02 -0.01 0.07 0.00 0.00 0.01 9 1 -0.21 -0.25 -0.23 -0.58 -0.09 -0.23 -0.11 -0.02 -0.04 10 6 0.01 0.00 -0.05 -0.02 0.01 0.01 -0.01 0.00 0.00 11 8 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 0.00 12 8 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.01 0.00 13 6 0.07 0.00 0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.03 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.07 0.00 0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 17 1 -0.38 0.02 -0.16 -0.02 -0.03 -0.09 0.00 -0.01 -0.02 18 1 0.10 0.10 0.00 0.09 -0.01 0.05 0.02 0.00 0.01 19 1 0.10 -0.10 0.00 -0.09 -0.01 -0.05 -0.02 0.00 -0.01 20 1 -0.38 -0.02 -0.16 0.02 -0.03 0.09 0.00 -0.01 0.02 21 6 -0.07 0.00 -0.09 0.00 0.03 0.00 0.00 0.01 0.00 22 1 0.33 0.00 -0.11 0.00 0.23 0.00 0.00 0.04 0.00 23 1 -0.17 0.00 0.31 0.00 -0.12 0.00 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1082.3464 1099.0054 1109.1345 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0567 0.8504 0.8621 IR Inten -- 22.9889 0.4688 19.1998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 2 1 0.11 0.35 -0.10 0.01 0.00 -0.01 -0.05 -0.15 0.05 3 6 -0.04 -0.03 0.04 0.00 0.00 0.00 0.01 0.01 -0.01 4 1 0.11 -0.35 -0.10 -0.01 0.00 0.01 -0.05 0.15 0.05 5 6 0.07 -0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 0.01 6 6 -0.04 0.06 0.03 0.00 0.00 0.00 0.03 -0.01 -0.01 7 1 0.17 0.44 -0.11 0.06 -0.01 0.03 -0.10 -0.05 -0.03 8 6 -0.04 -0.06 0.03 0.00 0.00 0.00 0.03 0.01 -0.01 9 1 0.17 -0.44 -0.11 -0.06 -0.01 -0.03 -0.10 0.05 -0.03 10 6 0.07 0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 0.01 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 -0.03 0.00 -0.04 -0.04 0.05 -0.02 -0.01 0.03 14 6 0.02 -0.01 -0.03 0.02 0.03 -0.03 0.03 0.03 -0.05 15 6 0.02 0.01 -0.03 -0.02 0.03 0.03 0.03 -0.03 -0.05 16 6 -0.05 0.03 0.00 0.04 -0.04 -0.05 -0.02 0.01 0.03 17 1 0.12 0.00 0.24 -0.15 0.08 0.49 -0.11 0.08 0.34 18 1 -0.02 0.04 -0.09 0.05 0.31 -0.24 0.06 0.44 -0.35 19 1 -0.02 -0.04 -0.09 -0.05 0.31 0.24 0.06 -0.44 -0.35 20 1 0.12 0.00 0.24 0.15 0.08 -0.49 -0.11 -0.08 0.34 21 6 0.02 0.00 0.03 0.00 -0.02 0.00 -0.01 0.00 0.03 22 1 -0.10 0.00 0.04 0.00 0.00 0.00 -0.05 0.00 0.04 23 1 0.05 0.00 -0.09 0.00 -0.37 0.00 -0.01 0.00 0.01 37 38 39 A A A Frequencies -- 1129.6455 1145.7211 1165.0065 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0040 1.6971 13.9204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 1 0.04 0.10 -0.04 0.01 0.01 -0.01 0.18 0.47 -0.21 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 1 0.04 -0.10 -0.04 -0.01 0.01 0.01 0.18 -0.47 -0.21 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 6 6 -0.02 0.00 0.00 0.02 0.00 0.02 -0.01 -0.05 0.02 7 1 0.09 0.04 0.03 -0.13 0.04 -0.07 -0.18 -0.36 0.14 8 6 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.05 0.02 9 1 0.09 -0.04 0.03 0.13 0.04 0.07 -0.18 0.36 0.14 10 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.02 0.13 -0.06 -0.05 0.01 -0.05 0.01 0.00 0.01 14 6 -0.03 0.14 0.12 0.01 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.03 -0.14 0.12 -0.01 0.00 0.00 0.00 0.01 -0.01 16 6 -0.02 -0.13 -0.06 0.05 0.01 0.05 0.01 0.00 0.01 17 1 0.27 0.05 -0.29 0.17 -0.03 -0.09 -0.07 0.02 0.04 18 1 -0.01 0.48 -0.11 0.01 -0.11 0.08 0.02 0.05 -0.05 19 1 -0.01 -0.48 -0.11 -0.01 -0.11 -0.08 0.02 -0.05 -0.05 20 1 0.27 -0.05 -0.29 -0.17 -0.03 0.09 -0.07 -0.02 0.04 21 6 0.05 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 0.01 22 1 0.07 0.00 -0.06 0.00 0.47 0.00 0.00 0.00 0.01 23 1 0.07 0.00 -0.10 0.00 -0.78 0.00 -0.02 0.00 0.04 40 41 42 A A A Frequencies -- 1246.1230 1297.9141 1322.9627 Red. masses -- 1.9885 1.6910 1.5897 Frc consts -- 1.8193 1.6784 1.6393 IR Inten -- 0.0076 3.0851 1.5197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.18 -0.35 0.21 0.01 0.02 -0.01 0.00 0.00 0.00 3 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.18 -0.35 -0.21 -0.01 0.02 0.01 0.00 0.00 0.00 5 6 -0.12 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.29 0.37 -0.17 -0.02 -0.03 0.01 0.00 0.03 -0.02 8 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.29 0.37 0.17 0.02 -0.03 -0.01 0.00 0.03 0.02 10 6 0.12 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 -0.01 -0.01 0.06 0.00 0.06 -0.08 -0.10 14 6 0.00 0.00 -0.01 0.02 0.01 -0.06 0.00 0.07 0.01 15 6 0.00 0.00 0.01 -0.02 0.01 0.06 0.00 0.07 -0.01 16 6 0.01 0.01 0.01 0.01 0.06 0.00 -0.06 -0.08 0.10 17 1 0.01 0.01 0.01 -0.11 0.11 0.12 -0.18 0.09 0.44 18 1 0.01 -0.02 0.01 -0.01 -0.15 0.05 -0.07 -0.37 0.32 19 1 -0.01 -0.02 -0.01 0.01 -0.15 -0.05 0.07 -0.37 -0.32 20 1 -0.01 0.01 -0.01 0.11 0.11 -0.12 0.18 0.09 -0.44 21 6 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 22 1 0.00 0.07 0.00 0.00 0.82 0.00 0.00 -0.04 0.00 23 1 0.00 -0.05 0.00 0.00 0.37 0.00 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1323.1236 1391.4267 1392.5058 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7219 IR Inten -- 159.2357 0.9479 22.6360 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.06 -0.04 -0.05 0.06 0.00 0.01 0.00 2 1 0.19 0.36 -0.23 0.14 0.40 -0.16 0.00 0.02 -0.01 3 6 0.05 -0.01 -0.06 0.04 -0.05 -0.06 0.00 -0.01 0.00 4 1 0.19 -0.36 -0.23 -0.14 0.40 0.16 0.00 -0.02 -0.01 5 6 -0.17 0.01 0.19 0.01 -0.01 -0.01 -0.01 0.00 0.00 6 6 0.06 0.02 -0.06 -0.07 -0.07 0.07 0.05 0.10 0.00 7 1 0.21 0.34 -0.20 0.17 0.47 -0.15 -0.24 -0.16 0.05 8 6 0.06 -0.02 -0.06 0.07 -0.07 -0.07 0.05 -0.10 0.00 9 1 0.21 -0.34 -0.20 -0.17 0.47 0.15 -0.24 0.16 0.05 10 6 -0.17 -0.01 0.19 -0.01 -0.01 0.01 -0.01 0.00 0.00 11 8 0.02 -0.01 -0.03 0.00 0.04 0.00 -0.01 -0.02 0.00 12 8 0.02 0.01 -0.03 0.00 0.04 0.00 -0.01 0.02 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 -0.03 0.19 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.12 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 -0.12 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.03 0.19 17 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.32 -0.25 -0.35 18 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 19 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 20 1 -0.01 0.01 -0.01 0.01 0.00 0.01 0.32 0.25 -0.35 21 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 -0.10 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.11 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 0.07 46 47 48 A A A Frequencies -- 1409.7073 1464.4837 1497.1439 Red. masses -- 2.3983 3.1470 1.5027 Frc consts -- 2.8081 3.9766 1.9844 IR Inten -- 0.7329 13.2141 4.6914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.11 0.01 0.03 0.00 0.00 -0.01 0.00 2 1 0.12 0.50 -0.16 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.10 -0.07 -0.11 0.01 -0.03 0.00 0.00 0.01 0.00 4 1 -0.12 0.50 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 5 6 -0.09 0.00 0.09 -0.02 0.01 0.01 0.00 -0.01 0.00 6 6 0.08 0.06 -0.10 0.05 0.24 -0.01 -0.01 -0.09 0.01 7 1 -0.06 -0.37 0.10 -0.20 -0.19 0.16 0.08 0.08 -0.07 8 6 -0.08 0.06 0.10 0.05 -0.24 -0.01 -0.01 0.09 0.01 9 1 0.06 -0.37 -0.10 -0.20 0.19 0.16 0.08 -0.08 -0.07 10 6 0.09 0.00 -0.09 -0.02 -0.01 0.01 0.00 0.01 0.00 11 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 12 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.02 0.00 13 6 -0.01 0.00 -0.01 0.04 -0.03 -0.13 0.01 -0.02 0.00 14 6 0.00 0.00 0.00 -0.01 0.12 0.04 0.00 0.10 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.12 0.04 0.00 -0.10 -0.02 16 6 0.01 0.00 0.01 0.04 0.03 -0.13 0.01 0.02 0.00 17 1 0.02 0.00 0.01 -0.12 0.12 0.38 -0.03 0.01 0.09 18 1 0.00 -0.01 0.01 -0.08 -0.15 0.25 -0.04 -0.08 0.12 19 1 0.00 -0.01 -0.01 -0.08 0.15 0.25 -0.04 0.08 0.12 20 1 -0.02 0.00 -0.01 -0.12 -0.12 0.38 -0.03 -0.01 0.09 21 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.06 0.00 -0.05 22 1 0.00 -0.01 0.00 -0.20 0.00 0.05 -0.66 0.00 0.01 23 1 0.00 -0.05 0.00 -0.06 0.00 0.14 -0.15 0.00 0.64 49 50 51 A A A Frequencies -- 1509.0754 1509.5962 1670.3100 Red. masses -- 3.2082 2.0360 7.8221 Frc consts -- 4.3046 2.7337 12.8578 IR Inten -- 15.2190 0.7042 22.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.53 -0.05 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.12 0.33 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.53 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.12 0.33 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.09 0.00 6 6 -0.01 0.00 0.00 -0.01 -0.10 0.01 0.00 -0.03 0.00 7 1 0.04 0.00 0.02 0.04 0.06 -0.07 0.03 0.02 -0.02 8 6 0.01 0.00 0.00 -0.01 0.10 0.01 0.00 0.03 0.00 9 1 -0.04 0.00 -0.02 0.04 -0.06 -0.07 0.03 -0.02 -0.02 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.09 0.00 11 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.12 0.02 12 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.12 0.02 13 6 -0.06 -0.04 0.18 0.00 -0.05 -0.01 0.00 0.00 0.00 14 6 0.06 0.09 -0.22 0.01 0.17 -0.03 0.00 0.00 0.00 15 6 -0.06 0.09 0.22 0.01 -0.17 -0.03 0.00 0.00 0.00 16 6 0.06 -0.04 -0.18 0.00 0.05 -0.01 0.00 0.00 0.00 17 1 0.09 -0.17 -0.16 -0.06 0.00 0.19 -0.01 0.00 0.00 18 1 -0.03 -0.50 0.17 -0.05 -0.17 0.22 0.00 0.00 0.00 19 1 0.03 -0.50 -0.17 -0.05 0.17 0.22 0.00 0.00 0.00 20 1 -0.09 -0.17 0.16 -0.06 0.00 0.19 -0.01 0.00 0.00 21 6 0.00 0.04 0.00 -0.06 0.00 0.05 0.00 0.00 0.00 22 1 0.00 -0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.08 0.00 0.10 0.00 -0.52 -0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1748.6268 1750.6744 3018.9291 Red. masses -- 10.7583 9.9710 1.0716 Frc consts -- 19.3815 18.0053 5.7545 IR Inten -- 397.1855 82.1313 16.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.00 0.00 2 1 0.08 0.18 -0.10 -0.11 -0.19 0.16 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.01 -0.16 -0.02 0.00 0.00 0.00 4 1 -0.08 0.18 0.10 -0.11 0.19 0.16 0.00 0.00 0.00 5 6 0.07 0.52 0.04 0.07 0.49 0.04 0.00 0.00 0.00 6 6 -0.01 -0.06 0.01 -0.02 -0.08 0.01 0.00 0.00 0.00 7 1 0.09 0.18 -0.08 0.10 0.18 -0.07 0.00 0.00 0.00 8 6 0.01 -0.06 -0.01 -0.02 0.08 0.01 0.00 0.00 0.00 9 1 -0.09 0.18 0.08 0.10 -0.18 -0.07 0.00 0.00 0.00 10 6 -0.07 0.52 -0.04 0.07 -0.49 0.04 0.00 0.00 0.00 11 8 -0.04 -0.33 -0.03 -0.04 -0.30 -0.03 0.00 0.00 0.00 12 8 0.04 -0.33 0.03 -0.04 0.30 -0.03 0.00 0.00 0.00 13 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 -0.03 0.00 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.03 0.00 0.01 0.03 0.01 0.00 0.00 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.01 22 1 0.00 -0.01 0.00 -0.02 0.00 0.00 0.03 0.00 0.16 23 1 0.00 0.02 0.00 0.00 0.00 0.02 -0.95 0.00 -0.26 55 56 57 A A A Frequencies -- 3140.6551 3189.0876 3189.9345 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1151 3.7621 2.1659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.03 -0.04 2 1 0.00 0.00 0.00 0.08 -0.07 -0.08 -0.40 0.37 0.43 3 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.04 4 1 0.00 0.00 0.00 -0.08 -0.07 0.08 0.40 0.37 -0.43 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.03 0.05 0.00 0.01 0.01 7 1 -0.01 0.02 0.03 0.24 -0.34 -0.55 0.04 -0.06 -0.10 8 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.00 0.01 -0.01 9 1 -0.01 -0.02 0.03 -0.24 -0.34 0.55 -0.04 -0.06 0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.03 0.01 0.00 0.03 -0.01 0.00 0.01 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 -0.01 0.03 0.01 0.00 0.03 0.01 0.00 0.01 0.00 21 6 0.01 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.14 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3202.8760 3208.8204 3220.9533 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6044 6.6604 6.6419 IR Inten -- 7.0810 8.2289 0.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.09 0.09 0.10 -0.39 0.36 0.43 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 0.03 0.04 -0.04 0.00 0.00 0.00 4 1 -0.09 -0.09 0.10 -0.39 -0.36 0.43 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 6 0.02 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.23 0.34 0.54 0.06 -0.08 -0.13 0.01 -0.01 -0.02 8 6 0.02 0.03 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 9 1 -0.23 -0.34 0.54 0.06 0.08 -0.13 -0.01 -0.01 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 17 1 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.06 -0.39 0.10 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.17 0.33 0.44 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.17 0.33 -0.44 20 1 0.01 -0.04 -0.01 0.00 0.01 0.00 0.06 -0.39 -0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3228.7817 3237.0320 3247.0072 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7557 6.6468 3.2336 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 1 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 -0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.03 0.01 14 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.02 -0.03 -0.04 15 6 -0.01 -0.02 0.02 -0.01 -0.02 0.03 0.02 0.03 -0.04 16 6 -0.01 0.05 0.01 0.01 -0.05 -0.01 0.00 0.03 0.01 17 1 0.09 0.58 -0.14 0.08 0.55 -0.14 0.05 0.34 -0.09 18 1 0.11 -0.21 -0.27 -0.12 0.23 0.31 -0.18 0.35 0.46 19 1 0.11 0.21 -0.27 0.12 0.23 -0.31 -0.18 -0.35 0.46 20 1 0.09 -0.58 -0.14 -0.08 0.55 0.14 0.05 -0.34 -0.09 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.279991824.842962710.03240 X 0.99941 0.00000 -0.03446 Y 0.00000 1.00000 0.00000 Z 0.03446 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04746 0.03196 Rotational constants (GHZ): 1.04485 0.98898 0.66595 1 imaginary frequencies ignored. Zero-point vibrational energy 475618.8 (Joules/Mol) 113.67562 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.23 145.43 182.67 191.01 266.78 (Kelvin) 392.85 409.36 580.04 627.42 655.69 680.29 687.53 819.81 842.85 906.46 1096.09 1116.69 1118.51 1140.44 1162.91 1163.37 1222.09 1231.19 1273.35 1319.79 1339.77 1393.93 1410.57 1416.57 1446.21 1464.57 1481.42 1557.25 1581.22 1595.80 1625.31 1648.44 1676.18 1792.89 1867.41 1903.45 1903.68 2001.95 2003.50 2028.25 2107.06 2154.05 2171.22 2171.97 2403.20 2515.88 2518.83 4343.56 4518.70 4588.38 4589.60 4608.22 4616.77 4634.23 4645.49 4657.36 4671.71 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337775 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.791 27.076 Vibration 1 0.600 1.960 3.805 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.906 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147926D-66 -66.829957 -153.881663 Total V=0 0.312430D+17 16.494753 37.980572 Vib (Bot) 0.156632D-80 -80.805119 -186.060662 Vib (Bot) 1 0.246306D+01 0.391475 0.901404 Vib (Bot) 2 0.202994D+01 0.307484 0.708008 Vib (Bot) 3 0.160689D+01 0.205985 0.474299 Vib (Bot) 4 0.153450D+01 0.185966 0.428203 Vib (Bot) 5 0.108117D+01 0.033894 0.078043 Vib (Bot) 6 0.706690D+00 -0.150771 -0.347163 Vib (Bot) 7 0.674113D+00 -0.171268 -0.394358 Vib (Bot) 8 0.441092D+00 -0.355471 -0.818502 Vib (Bot) 9 0.397656D+00 -0.400493 -0.922168 Vib (Bot) 10 0.374538D+00 -0.426504 -0.982061 Vib (Bot) 11 0.355885D+00 -0.448690 -1.033146 Vib (Bot) 12 0.350637D+00 -0.455142 -1.048004 Vib (Bot) 13 0.270161D+00 -0.568377 -1.308737 Vib (Bot) 14 0.258605D+00 -0.587363 -1.352454 Vib (V=0) 0.330819D+03 2.519591 5.801573 Vib (V=0) 1 0.301330D+01 0.479042 1.103035 Vib (V=0) 2 0.259061D+01 0.413403 0.951895 Vib (V=0) 3 0.218288D+01 0.339030 0.780645 Vib (V=0) 4 0.211390D+01 0.325085 0.748536 Vib (V=0) 5 0.169119D+01 0.228192 0.525431 Vib (V=0) 6 0.136569D+01 0.135351 0.311656 Vib (V=0) 7 0.133930D+01 0.126879 0.292149 Vib (V=0) 8 0.116675D+01 0.066980 0.154226 Vib (V=0) 9 0.113885D+01 0.056467 0.130020 Vib (V=0) 10 0.112472D+01 0.051046 0.117537 Vib (V=0) 11 0.111372D+01 0.046777 0.107707 Vib (V=0) 12 0.111069D+01 0.045594 0.104984 Vib (V=0) 13 0.106832D+01 0.028701 0.066087 Vib (V=0) 14 0.106292D+01 0.026500 0.061018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104623D+07 6.019628 13.860705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002703 0.000002356 0.000002175 2 1 0.000000095 -0.000000480 0.000001138 3 6 0.000002741 -0.000002389 0.000002118 4 1 0.000000133 0.000000447 0.000001155 5 6 -0.000000521 0.000001640 0.000002574 6 6 0.000005580 -0.000010738 0.000009582 7 1 -0.000001335 0.000000419 -0.000000009 8 6 0.000004919 0.000010887 0.000009285 9 1 -0.000000895 -0.000000322 0.000000402 10 6 0.000000075 -0.000001538 0.000002485 11 8 -0.000001101 -0.000000159 0.000001299 12 8 -0.000001167 0.000000049 0.000001309 13 6 0.000001134 -0.000006236 -0.000014525 14 6 -0.000006940 -0.000004378 -0.000006066 15 6 -0.000006361 0.000004687 -0.000005055 16 6 0.000000923 0.000005541 -0.000015509 17 1 0.000000126 0.000000920 0.000003691 18 1 -0.000001133 0.000000112 0.000000142 19 1 -0.000001064 -0.000000079 0.000000131 20 1 0.000000378 -0.000000876 0.000004003 21 6 0.000002982 0.000000144 0.000001151 22 1 -0.000000893 -0.000000046 -0.000001004 23 1 -0.000000378 0.000000040 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015509 RMS 0.000004331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013322 RMS 0.000003005 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 --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R13 R10 D23 D19 D80 1 -0.57025 -0.57024 -0.14771 0.14771 -0.14535 D61 D16 D40 R9 D82 1 0.14535 0.11654 -0.11654 0.10920 -0.10844 Angle between quadratic step and forces= 69.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012364 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R2 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R3 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R4 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R5 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R6 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R7 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R8 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R9 2.66466 0.00001 0.00000 -0.00003 -0.00003 2.66464 R10 4.16606 -0.00001 0.00000 0.00022 0.00022 4.16628 R11 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R12 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R13 4.16607 -0.00001 0.00000 0.00021 0.00021 4.16628 R14 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R15 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R16 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R19 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R20 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R23 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R24 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R25 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A1 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A2 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A3 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A4 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A5 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A6 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A7 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A8 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A10 1.99032 0.00000 0.00000 0.00003 0.00003 1.99034 A11 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A12 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A13 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A14 1.59929 0.00000 0.00000 -0.00003 -0.00003 1.59927 A15 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A16 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A17 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A18 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A19 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A20 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A21 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A22 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A23 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A24 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A25 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A26 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A27 1.55569 0.00001 0.00000 0.00004 0.00004 1.55572 A28 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A29 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A30 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A31 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A32 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A33 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A34 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A35 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A36 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A37 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A38 1.77785 0.00000 0.00000 0.00004 0.00004 1.77789 A39 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A40 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A41 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A42 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A43 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A44 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A45 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A46 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A47 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A48 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D3 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D6 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D7 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D8 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D9 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D10 -2.95591 0.00000 0.00000 0.00001 0.00001 -2.95590 D11 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D12 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D13 -2.86524 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D14 -0.17607 0.00000 0.00000 0.00000 0.00000 -0.17608 D15 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D16 0.26902 0.00000 0.00000 -0.00012 -0.00012 0.26890 D17 2.95818 0.00000 0.00000 -0.00001 -0.00001 2.95818 D18 -1.40797 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D19 -2.66304 0.00000 0.00000 -0.00013 -0.00013 -2.66317 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.66305 0.00000 0.00000 0.00012 0.00012 2.66317 D24 -1.72463 0.00000 0.00000 0.00003 0.00003 -1.72460 D25 1.72463 0.00000 0.00000 -0.00004 -0.00004 1.72460 D26 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D29 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26189 D30 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D31 -2.99113 0.00000 0.00000 0.00006 0.00006 -2.99107 D32 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D33 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D34 1.18011 0.00000 0.00000 0.00005 0.00005 1.18017 D35 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D36 -0.68136 0.00000 0.00000 0.00002 0.00002 -0.68134 D37 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D38 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D39 2.86523 0.00000 0.00000 0.00012 0.00012 2.86535 D40 -0.26903 0.00000 0.00000 0.00013 0.00013 -0.26890 D41 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D42 1.40798 0.00000 0.00000 0.00006 0.00006 1.40804 D43 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D44 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D45 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D46 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D47 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D48 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D49 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D50 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D51 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D52 1.27541 0.00001 0.00000 0.00009 0.00009 1.27550 D53 -1.73696 0.00000 0.00000 0.00011 0.00011 -1.73686 D54 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D55 0.23935 0.00000 0.00000 -0.00002 -0.00002 0.23933 D56 -0.34080 0.00000 0.00000 0.00010 0.00010 -0.34071 D57 2.93001 0.00000 0.00000 0.00011 0.00011 2.93013 D58 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D59 0.92103 0.00001 0.00000 0.00005 0.00005 0.92108 D60 3.04173 0.00001 0.00000 0.00004 0.00004 3.04178 D61 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D62 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D63 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D64 -3.07871 0.00000 0.00000 -0.00003 -0.00003 -3.07874 D65 -0.88922 0.00000 0.00000 -0.00001 -0.00001 -0.88923 D66 1.23149 0.00000 0.00000 -0.00002 -0.00002 1.23147 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.01185 0.00000 0.00000 0.00002 0.00002 -3.01184 D69 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.27542 0.00000 0.00000 -0.00008 -0.00008 -1.27550 D72 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D73 0.34080 0.00000 0.00000 -0.00009 -0.00009 0.34071 D74 1.73696 0.00000 0.00000 -0.00010 -0.00010 1.73686 D75 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 D76 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D77 1.26847 -0.00001 0.00000 -0.00004 -0.00004 1.26844 D78 -0.92102 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D79 -3.04173 -0.00001 0.00000 -0.00005 -0.00005 -3.04178 D80 -0.51167 0.00000 0.00000 0.00014 0.00014 -0.51153 D81 -2.70117 0.00000 0.00000 0.00012 0.00012 -2.70105 D82 1.46131 0.00000 0.00000 0.00013 0.00013 1.46144 D83 3.07871 0.00000 0.00000 0.00004 0.00004 3.07874 D84 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D85 -1.23150 0.00000 0.00000 0.00003 0.00003 -1.23147 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.913059D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4885 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4803 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2273 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0862 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4101 -DE/DX = 0.0 ! ! R10 R(6,16) 2.2046 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4803 -DE/DX = 0.0 ! ! R13 R(8,13) 2.2046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.2273 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4056 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0847 -DE/DX = 0.0 ! ! R17 R(13,21) 1.5122 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3993 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0844 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4056 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0847 -DE/DX = 0.0 ! ! R23 R(16,21) 1.5122 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0914 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.2792 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6616 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.9823 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.2791 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.9823 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.6616 -DE/DX = 0.0 ! ! A7 A(3,5,6) 116.5079 -DE/DX = 0.0 ! ! A8 A(3,5,11) 120.7135 -DE/DX = 0.0 ! ! A9 A(6,5,11) 122.7772 -DE/DX = 0.0 ! ! A10 A(5,6,7) 114.0367 -DE/DX = 0.0 ! ! A11 A(5,6,8) 120.7027 -DE/DX = 0.0 ! ! A12 A(5,6,16) 99.4672 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.8868 -DE/DX = 0.0 ! ! A14 A(7,6,16) 91.6327 -DE/DX = 0.0 ! ! A15 A(8,6,16) 101.761 -DE/DX = 0.0 ! ! A16 A(6,8,9) 119.8867 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.7026 -DE/DX = 0.0 ! ! A18 A(6,8,13) 101.7609 -DE/DX = 0.0 ! ! A19 A(9,8,10) 114.0366 -DE/DX = 0.0 ! ! A20 A(9,8,13) 91.6332 -DE/DX = 0.0 ! ! A21 A(10,8,13) 99.4675 -DE/DX = 0.0 ! ! A22 A(1,10,8) 116.5079 -DE/DX = 0.0 ! ! A23 A(1,10,12) 120.7135 -DE/DX = 0.0 ! ! A24 A(8,10,12) 122.7772 -DE/DX = 0.0 ! ! A25 A(8,13,14) 101.7446 -DE/DX = 0.0 ! ! A26 A(8,13,17) 101.8639 -DE/DX = 0.0 ! ! A27 A(8,13,21) 89.1342 -DE/DX = 0.0 ! ! A28 A(14,13,17) 124.1175 -DE/DX = 0.0 ! ! A29 A(14,13,21) 106.4775 -DE/DX = 0.0 ! ! A30 A(17,13,21) 123.7413 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.8766 -DE/DX = 0.0 ! ! A32 A(13,14,18) 125.1738 -DE/DX = 0.0 ! ! A33 A(15,14,18) 125.4945 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.8766 -DE/DX = 0.0 ! ! A35 A(14,15,19) 125.4945 -DE/DX = 0.0 ! ! A36 A(16,15,19) 125.1738 -DE/DX = 0.0 ! ! A37 A(6,16,15) 101.7446 -DE/DX = 0.0 ! ! A38 A(6,16,20) 101.8633 -DE/DX = 0.0 ! ! A39 A(6,16,21) 89.1344 -DE/DX = 0.0 ! ! A40 A(15,16,20) 124.1176 -DE/DX = 0.0 ! ! A41 A(15,16,21) 106.4776 -DE/DX = 0.0 ! ! A42 A(20,16,21) 123.7413 -DE/DX = 0.0 ! ! A43 A(13,21,16) 99.5309 -DE/DX = 0.0 ! ! A44 A(13,21,22) 116.1379 -DE/DX = 0.0 ! ! A45 A(13,21,23) 108.3244 -DE/DX = 0.0 ! ! A46 A(16,21,22) 116.138 -DE/DX = 0.0 ! ! A47 A(16,21,23) 108.3244 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.8709 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.6696 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -176.6696 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 172.8955 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -7.5154 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -10.2281 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 169.361 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 10.228 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) -169.3611 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -172.8956 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) 7.5153 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -164.1659 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) -10.0883 -DE/DX = 0.0 ! ! D15 D(3,5,6,16) 99.7492 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) 15.4139 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) 169.4915 -DE/DX = 0.0 ! ! D18 D(11,5,6,16) -80.6709 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -152.5811 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) -0.0001 -DE/DX = 0.0 ! ! D21 D(5,6,8,13) 108.6046 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 0.0004 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 152.5815 -DE/DX = 0.0 ! ! D24 D(7,6,8,13) -98.8138 -DE/DX = 0.0 ! ! D25 D(16,6,8,9) 98.8143 -DE/DX = 0.0 ! ! D26 D(16,6,8,10) -108.6047 -DE/DX = 0.0 ! ! D27 D(16,6,8,13) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,16,15) -56.6794 -DE/DX = 0.0 ! ! D29 D(5,6,16,20) 72.3017 -DE/DX = 0.0 ! ! D30 D(5,6,16,21) -163.3337 -DE/DX = 0.0 ! ! D31 D(7,6,16,15) -171.3793 -DE/DX = 0.0 ! ! D32 D(7,6,16,20) -42.3983 -DE/DX = 0.0 ! ! D33 D(7,6,16,21) 81.9663 -DE/DX = 0.0 ! ! D34 D(8,6,16,15) 67.6155 -DE/DX = 0.0 ! ! D35 D(8,6,16,20) -163.4034 -DE/DX = 0.0 ! ! D36 D(8,6,16,21) -39.0388 -DE/DX = 0.0 ! ! D37 D(6,8,10,1) 10.0885 -DE/DX = 0.0 ! ! D38 D(6,8,10,12) -169.4914 -DE/DX = 0.0 ! ! D39 D(9,8,10,1) 164.1656 -DE/DX = 0.0 ! ! D40 D(9,8,10,12) -15.4143 -DE/DX = 0.0 ! ! D41 D(13,8,10,1) -99.749 -DE/DX = 0.0 ! ! D42 D(13,8,10,12) 80.6711 -DE/DX = 0.0 ! ! D43 D(6,8,13,14) -67.6155 -DE/DX = 0.0 ! ! D44 D(6,8,13,17) 163.4033 -DE/DX = 0.0 ! ! D45 D(6,8,13,21) 39.0387 -DE/DX = 0.0 ! ! D46 D(9,8,13,14) 171.3794 -DE/DX = 0.0 ! ! D47 D(9,8,13,17) 42.3982 -DE/DX = 0.0 ! ! D48 D(9,8,13,21) -81.9664 -DE/DX = 0.0 ! ! D49 D(10,8,13,14) 56.6794 -DE/DX = 0.0 ! ! D50 D(10,8,13,17) -72.3018 -DE/DX = 0.0 ! ! D51 D(10,8,13,21) 163.3336 -DE/DX = 0.0 ! ! D52 D(8,13,14,15) 73.0755 -DE/DX = 0.0 ! ! D53 D(8,13,14,18) -99.5206 -DE/DX = 0.0 ! ! D54 D(17,13,14,15) -173.6903 -DE/DX = 0.0 ! ! D55 D(17,13,14,18) 13.7135 -DE/DX = 0.0 ! ! D56 D(21,13,14,15) -19.5266 -DE/DX = 0.0 ! ! D57 D(21,13,14,18) 167.8772 -DE/DX = 0.0 ! ! D58 D(8,13,21,16) -72.6778 -DE/DX = 0.0 ! ! D59 D(8,13,21,22) 52.771 -DE/DX = 0.0 ! ! D60 D(8,13,21,23) 174.2785 -DE/DX = 0.0 ! ! D61 D(14,13,21,16) 29.3168 -DE/DX = 0.0 ! ! D62 D(14,13,21,22) 154.7656 -DE/DX = 0.0 ! ! D63 D(14,13,21,23) -83.7268 -DE/DX = 0.0 ! ! D64 D(17,13,21,16) -176.3972 -DE/DX = 0.0 ! ! D65 D(17,13,21,22) -50.9484 -DE/DX = 0.0 ! ! D66 D(17,13,21,23) 70.5591 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 0.0002 -DE/DX = 0.0 ! ! D68 D(13,14,15,19) -172.5665 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 172.5667 -DE/DX = 0.0 ! ! D70 D(18,14,15,19) 0.0 -DE/DX = 0.0 ! ! D71 D(14,15,16,6) -73.0761 -DE/DX = 0.0 ! ! D72 D(14,15,16,20) 173.6905 -DE/DX = 0.0 ! ! D73 D(14,15,16,21) 19.5263 -DE/DX = 0.0 ! ! D74 D(19,15,16,6) 99.5203 -DE/DX = 0.0 ! ! D75 D(19,15,16,20) -13.7132 -DE/DX = 0.0 ! ! D76 D(19,15,16,21) -167.8773 -DE/DX = 0.0 ! ! D77 D(6,16,21,13) 72.678 -DE/DX = 0.0 ! ! D78 D(6,16,21,22) -52.7708 -DE/DX = 0.0 ! ! D79 D(6,16,21,23) -174.2783 -DE/DX = 0.0 ! ! D80 D(15,16,21,13) -29.3167 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) -154.7655 -DE/DX = 0.0 ! ! D82 D(15,16,21,23) 83.7269 -DE/DX = 0.0 ! ! D83 D(20,16,21,13) 176.3968 -DE/DX = 0.0 ! ! D84 D(20,16,21,22) 50.9481 -DE/DX = 0.0 ! ! D85 D(20,16,21,23) -70.5595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C11H10O2|MDF14|10- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.9743473877,0.673768068,0.558 0978632|H,-2.6424148425,1.254904996,1.1892020619|C,-1.9752160298,-0.67 1181207,0.5581243914|H,-2.6440339416,-1.2514296425,1.1892512386|C,-1.1 095970932,-1.4601526764,-0.3604950306|C,-0.0798347959,-0.7050030161,-1 .1092953309|H,0.3406935086,-1.2465246662,-1.9517373483|C,-0.0789232174 ,0.7050762742,-1.1093228386|H,0.3422987083,1.2460195361,-1.9517901841| C,-1.1077107291,1.4615844479,-0.3605529273|O,-1.2641642261,-2.67165150 44,-0.4813215471|O,-1.2607140132,2.6732769761,-0.4814282655|C,1.681537 6182,1.1533193706,0.1397049691|C,1.2603814889,0.6988442852,1.401419412 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Job cpu time: 0 days 0 hours 15 minutes 47.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 09:58:48 2016.