Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6124. 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 06-Feb-2018 ****************************************** %chk=H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.15556 -0.42222 0. C -1.06513 -1.00767 0.86523 C -1.06504 1.70571 0.86525 C -2.15554 1.12034 0.00007 H -2.09294 -0.80788 -1.03436 H -3.12914 -0.78786 0.39167 H -2.09304 1.5061 -1.03426 H -3.12908 1.48595 0.39187 C 0.54801 -0.35066 -0.38157 H 0.22069 -1.06537 -1.11225 C 0.54801 1.04869 -0.38158 H 0.22067 1.76339 -1.11225 H -0.91065 2.77909 0.76319 H -0.91079 -2.08106 0.76315 C -0.67478 1.05297 2.02678 H -0.21298 1.59837 2.84453 C -0.67484 -0.35498 2.02677 H -0.21309 -0.90042 2.84452 O 1.67475 -0.81523 0.33035 O 1.67474 1.51327 0.33037 C 2.32947 0.34902 0.90242 H 2.16305 0.34901 1.98759 H 3.37505 0.34902 0.57 Add virtual bond connecting atoms C9 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1057 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1113 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1421 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.142 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3884 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3994 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.4115 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.086 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4079 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.086 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8089 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.0933 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6445 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.416 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2092 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3406 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 95.243 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5102 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.0061 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.1055 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 97.5314 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.1236 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 95.2452 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.5101 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.0048 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.1049 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 97.5331 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.1236 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8094 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.4168 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.2086 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 111.0935 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.6435 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3404 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 87.8421 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.8619 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 101.9252 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 131.7539 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 111.5723 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 109.2166 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 107.8618 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 87.8417 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 101.922 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 131.7541 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 109.217 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 111.5735 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 120.8891 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.0429 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 120.1474 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.0435 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.8888 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 120.1472 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(11,20,21) 107.13 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4971 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7138 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0664 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7139 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0665 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -68.1174 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.6937 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 33.7111 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 56.481 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -45.0952 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 158.3095 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 171.3311 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.7548 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -86.8404 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0049 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.9742 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.646 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.963 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0063 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.386 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6572 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.3736 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0062 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -69.4877 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 63.9851 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) 178.9141 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 47.2505 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -179.2767 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) -64.3477 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 169.2675 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -57.2597 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) 57.6693 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -35.4301 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 155.5351 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 65.1023 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -103.9326 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 169.0562 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) 0.0214 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 68.113 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -56.487 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -171.3365 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 169.6898 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 45.0897 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -69.7597 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -33.7187 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -158.3187 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 86.8318 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -63.9877 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 69.4851 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) -178.9157 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 179.2738 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -47.2533 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) 64.3458 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 57.2565 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -169.2706 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) -57.6715 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -155.5338 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 35.4314 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 103.9304 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -65.1044 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) -0.024 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -169.0588 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0021 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -103.5676 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) 110.0117 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 103.5722 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0025 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) -146.4182 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) -110.0111 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) 146.4193 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) -0.0014 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) -108.3949 calculate D2E/DX2 analytically ! ! D68 D(10,9,19,21) 159.1912 calculate D2E/DX2 analytically ! ! D69 D(11,9,19,21) 5.5338 calculate D2E/DX2 analytically ! ! D70 D(3,11,20,21) 108.3958 calculate D2E/DX2 analytically ! ! D71 D(9,11,20,21) -5.5315 calculate D2E/DX2 analytically ! ! D72 D(12,11,20,21) -159.1918 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0007 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 169.1199 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -169.1184 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0008 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) -8.7523 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) 108.2238 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) -124.6532 calculate D2E/DX2 analytically ! ! D80 D(11,20,21,19) 8.7514 calculate D2E/DX2 analytically ! ! D81 D(11,20,21,22) -108.2246 calculate D2E/DX2 analytically ! ! D82 D(11,20,21,23) 124.6523 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155556 -0.422222 0.000000 2 6 0 -1.065134 -1.007671 0.865232 3 6 0 -1.065042 1.705706 0.865250 4 6 0 -2.155543 1.120338 0.000066 5 1 0 -2.092945 -0.807881 -1.034358 6 1 0 -3.129138 -0.787864 0.391670 7 1 0 -2.093039 1.506099 -1.034262 8 1 0 -3.129081 1.485953 0.391874 9 6 0 0.548006 -0.350664 -0.381571 10 1 0 0.220687 -1.065367 -1.112251 11 6 0 0.548011 1.048693 -0.381577 12 1 0 0.220666 1.763394 -1.112246 13 1 0 -0.910655 2.779091 0.763187 14 1 0 -0.910792 -2.081059 0.763146 15 6 0 -0.674785 1.052970 2.026784 16 1 0 -0.212984 1.598370 2.844528 17 6 0 -0.674842 -0.354975 2.026773 18 1 0 -0.213095 -0.900422 2.844518 19 8 0 1.674747 -0.815232 0.330351 20 8 0 1.674737 1.513269 0.330369 21 6 0 2.329466 0.349018 0.902418 22 1 0 2.163051 0.349009 1.987590 23 1 0 3.375047 0.349024 0.569998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510098 0.000000 3 C 2.542824 2.713377 0.000000 4 C 1.542560 2.542819 1.510097 0.000000 5 H 1.105690 2.169044 3.314093 2.189059 0.000000 6 H 1.111288 2.129011 3.271492 2.177723 1.762854 7 H 2.189070 3.314167 2.169047 1.105691 2.313980 8 H 2.177716 3.271407 2.128998 1.111289 2.892990 9 C 2.731294 2.142054 2.895711 3.101398 2.758587 10 H 2.701346 2.359471 3.639018 3.414824 2.329219 11 C 3.101365 2.895756 2.142005 2.731298 3.293575 12 H 3.414739 3.639025 2.359420 2.701320 3.459815 13 H 3.518613 3.791285 1.089223 2.209878 4.182744 14 H 2.209880 1.089222 3.791280 3.518613 2.499898 15 C 2.911482 2.397460 1.388354 2.510930 3.852861 16 H 3.993459 3.381601 2.157560 3.477501 4.936603 17 C 2.510945 1.388351 2.397457 2.911454 3.403919 18 H 3.477515 2.157556 3.381600 3.993430 4.311389 19 O 3.864558 2.798228 3.761341 4.304258 4.007242 20 O 4.304232 3.761397 2.798128 3.864523 4.630944 21 C 4.639460 3.655858 3.655772 4.639448 4.964598 22 H 4.816189 3.677152 3.677072 4.816166 5.346407 23 H 5.613135 4.652203 4.652112 5.613125 5.814751 6 7 8 9 10 6 H 0.000000 7 H 2.892931 0.000000 8 H 2.273817 1.762854 0.000000 9 C 3.782913 3.293735 4.182385 0.000000 10 H 3.682406 3.460036 4.471305 1.073234 0.000000 11 C 4.182377 2.758689 3.782913 1.399357 2.260592 12 H 4.471227 2.329273 3.682412 2.260593 2.828761 13 H 4.216973 2.499873 2.594512 3.637792 4.424597 14 H 2.594495 4.182832 4.216897 2.536284 2.414330 15 C 3.476509 3.403935 2.980600 3.043942 3.891370 16 H 4.496063 4.311396 3.812056 3.845199 4.789537 17 C 2.980692 3.852897 3.476377 2.701018 3.340674 18 H 3.812144 4.936645 4.495912 3.359934 3.983892 19 O 4.804354 4.631086 5.326913 1.411454 2.063482 20 O 5.326930 4.007294 4.804289 2.291425 3.293141 21 C 5.599082 4.964687 5.599019 2.304730 3.241346 22 H 5.643289 5.346471 5.643192 2.951413 3.922021 23 H 6.605205 5.814846 6.605151 3.063855 3.844535 11 12 13 14 15 11 C 0.000000 12 H 1.073233 0.000000 13 H 2.536231 2.414286 0.000000 14 H 3.637835 4.424603 4.860150 0.000000 15 C 2.701009 3.340665 2.152163 3.387421 0.000000 16 H 3.359912 3.983886 2.492554 4.284540 1.086014 17 C 3.043978 3.891383 3.387422 2.152160 1.407945 18 H 3.845259 4.789577 4.284547 2.492548 2.167392 19 O 2.291417 3.293137 4.448686 2.911124 3.447951 20 O 1.411456 2.063498 2.910994 4.448758 2.934272 21 C 2.304728 3.241353 4.052533 4.052646 3.284094 22 H 2.951417 3.922031 4.105135 4.105241 2.924108 23 H 3.063848 3.844542 4.930496 4.930621 4.361067 16 17 18 19 20 16 H 0.000000 17 C 2.167393 0.000000 18 H 2.498792 1.086015 0.000000 19 O 3.963595 2.934323 3.145193 0.000000 20 O 3.145112 3.447991 3.963680 2.328501 0.000000 21 C 3.434636 3.284151 3.434744 1.453064 1.453062 22 H 2.817940 2.924169 2.818062 2.083348 2.083347 23 H 4.428128 4.361125 4.428241 2.074595 2.074595 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097152 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081057 0.771244 -0.574261 2 6 0 0.990635 1.356693 0.290971 3 6 0 0.990543 -1.356684 0.290989 4 6 0 2.081044 -0.771316 -0.574195 5 1 0 2.018446 1.156903 -1.608619 6 1 0 3.054639 1.136886 -0.182591 7 1 0 2.018540 -1.157077 -1.608523 8 1 0 3.054582 -1.136931 -0.182387 9 6 0 -0.622505 0.699686 -0.955832 10 1 0 -0.295186 1.414389 -1.686512 11 6 0 -0.622510 -0.699671 -0.955838 12 1 0 -0.295165 -1.414372 -1.686507 13 1 0 0.836156 -2.430069 0.188926 14 1 0 0.836293 2.430081 0.188885 15 6 0 0.600286 -0.703948 1.452523 16 1 0 0.138485 -1.249348 2.270267 17 6 0 0.600343 0.703997 1.452512 18 1 0 0.138596 1.249444 2.270257 19 8 0 -1.749246 1.164254 -0.243910 20 8 0 -1.749236 -1.164247 -0.243892 21 6 0 -2.403965 0.000004 0.328157 22 1 0 -2.237550 0.000013 1.413329 23 1 0 -3.449546 -0.000002 -0.004263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533572 1.0814289 0.9942841 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.932627780722 1.457439791847 -1.085196064888 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.932627780722 1.457439791847 -1.085196064888 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.932627780722 1.457439791847 -1.085196064888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.932627780722 1.457439791847 -1.085196064888 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.872028854137 2.563778108876 0.549855456521 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.872028854137 2.563778108876 0.549855456521 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.872028854137 2.563778108876 0.549855456521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.872028854137 2.563778108876 0.549855456521 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871854894180 -2.563761316391 0.549889471591 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.871854894180 -2.563761316391 0.549889471591 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.871854894180 -2.563761316391 0.549889471591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871854894180 -2.563761316391 0.549889471591 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.932603154503 -1.457576151697 -1.085071342963 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.932603154503 -1.457576151697 -1.085071342963 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.932603154503 -1.457576151697 -1.085071342963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.932603154503 -1.457576151697 -1.085071342963 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.814310152762 2.186229684956 -3.039849408247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.814310152762 2.186229684956 -3.039849408247 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.772431142799 2.148402996798 -0.345047030421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.772431142799 2.148402996798 -0.345047030421 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.814487697343 -2.186558792023 -3.039667994538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.814487697343 -2.186558792023 -3.039667994538 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 5.772323340291 -2.148488409500 -0.344661526289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 5.772323340291 -2.148488409500 -0.344661526289 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.176363985328 1.322214874002 -1.806260755139 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.176363985328 1.322214874002 -1.806260755139 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.176363985328 1.322214874002 -1.806260755139 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.176363985328 1.322214874002 -1.806260755139 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.557820689540 2.672807797669 -3.187045845916 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.557820689540 2.672807797669 -3.187045845916 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.176373488188 -1.322186618134 -1.806272093496 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.176373488188 -1.322186618134 -1.806272093496 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.176373488188 -1.322186618134 -1.806272093496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.176373488188 -1.322186618134 -1.806272093496 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.557781114916 -2.672775787719 -3.187036397285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.557781114916 -2.672775787719 -3.187036397285 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.580105704105 -4.592164995556 0.357018353291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.580105704105 -4.592164995556 0.357018353291 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.580364784933 4.592187469183 0.356940874519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.580364784933 4.592187469183 0.356940874519 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.134376068034 -1.330269024192 2.744870625627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.134376068034 -1.330269024192 2.744870625627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.134376068034 -1.330269024192 2.744870625627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.134376068034 -1.330269024192 2.744870625627 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.261698629005 -2.360925639172 4.290182832437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.261698629005 -2.360925639172 4.290182832437 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.134483836986 1.330361435971 2.744849838639 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.134483836986 1.330361435971 2.744849838639 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.134483836986 1.330361435971 2.744849838639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.134483836986 1.330361435971 2.744849838639 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.261908485443 2.361106903870 4.290163935176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.261908485443 2.361106903870 4.290163935176 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305595880018 2.200121207770 -0.460923147163 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305595880018 2.200121207770 -0.460923147163 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305595880018 2.200121207770 -0.460923147163 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305595880018 2.200121207770 -0.460923147163 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305577072994 -2.200107982381 -0.460889132093 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.305577072994 -2.200107982381 -0.460889132093 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.305577072994 -2.200107982381 -0.460889132093 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305577072994 -2.200107982381 -0.460889132093 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542835529133 0.000007582930 0.620126812498 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542835529133 0.000007582930 0.620126812498 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542835529133 0.000007582930 0.620126812498 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542835529133 0.000007582930 0.620126812498 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.228356754729 0.000024584016 2.670804699574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.228356754729 0.000024584016 2.670804699574 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.518697268882 -0.000003714907 -0.008055948595 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.518697268882 -0.000003714907 -0.008055948595 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6033402623 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485115236 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 8.02D-03 2.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.25D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-07 5.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-10 1.64D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-13 4.04D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81624 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08625 1.12203 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23176 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34488 1.37465 1.43125 1.44010 1.46358 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58074 1.63309 Alpha virt. eigenvalues -- 1.65284 1.65744 1.71052 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85415 1.86719 1.89052 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01701 2.02782 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15210 2.17238 2.19873 2.24161 Alpha virt. eigenvalues -- 2.24889 2.28816 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51502 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13300 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39000 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00004 2 2S 0.00013 0.00005 -0.00005 -0.00012 -0.00011 3 2PX -0.00001 0.00000 0.00001 0.00014 0.00013 4 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 5 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 6 3S -0.00096 -0.00031 0.00014 0.00028 -0.00031 7 3PX 0.00050 0.00014 -0.00023 -0.00036 -0.00039 8 3PY 0.00011 -0.00010 -0.00017 0.00004 0.00019 9 3PZ -0.00011 -0.00006 0.00008 -0.00035 -0.00053 10 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 11 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00002 0.00002 -0.00001 -0.00003 -0.00003 13 4XY 0.00000 0.00001 0.00001 -0.00003 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 15 4YZ -0.00001 0.00000 -0.00001 0.00002 0.00006 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 17 2S -0.00010 -0.00004 0.00017 -0.00048 -0.00101 18 2PX -0.00005 -0.00004 -0.00002 0.00004 -0.00003 19 2PY -0.00001 0.00000 -0.00004 0.00005 0.00009 20 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 21 3S 0.00091 0.00025 -0.00123 0.00201 0.00438 22 3PX 0.00016 0.00021 0.00029 -0.00110 -0.00154 23 3PY -0.00036 -0.00005 0.00060 -0.00031 -0.00116 24 3PZ -0.00023 -0.00025 -0.00042 -0.00013 0.00011 25 4XX 0.00004 0.00001 0.00004 -0.00004 -0.00007 26 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 27 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 28 4XY -0.00001 -0.00002 -0.00004 0.00010 0.00017 29 4XZ -0.00001 0.00000 0.00003 0.00010 0.00014 30 4YZ 0.00002 0.00002 0.00001 0.00001 0.00004 31 3 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00007 -0.00007 0.00017 -0.00048 0.00101 33 2PX 0.00003 -0.00006 -0.00002 0.00004 0.00003 34 2PY -0.00001 0.00000 0.00004 -0.00005 0.00009 35 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 36 3S -0.00075 0.00057 -0.00123 0.00201 -0.00438 37 3PX -0.00007 0.00025 0.00029 -0.00111 0.00154 38 3PY -0.00032 0.00018 -0.00060 0.00031 -0.00116 39 3PZ 0.00011 -0.00032 -0.00042 -0.00013 -0.00011 40 4XX -0.00004 0.00003 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 43 4XY -0.00001 0.00002 0.00004 -0.00010 0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 45 4YZ 0.00001 -0.00002 -0.00001 -0.00001 0.00004 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 47 2S -0.00010 0.00010 -0.00005 -0.00012 0.00011 48 2PX 0.00001 0.00000 0.00001 0.00014 -0.00013 49 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00077 -0.00065 0.00014 0.00028 0.00031 52 3PX -0.00041 0.00031 -0.00023 -0.00036 0.00039 53 3PY 0.00014 0.00005 0.00017 -0.00004 0.00019 54 3PZ 0.00008 -0.00010 0.00008 -0.00035 0.00053 55 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00002 0.00002 -0.00001 -0.00003 0.00003 58 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00001 59 4XZ -0.00002 0.00002 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 0.00001 0.00001 -0.00002 0.00006 61 5 H 1S 0.00007 0.00002 -0.00002 -0.00005 -0.00005 62 2S -0.00003 -0.00001 0.00006 -0.00037 -0.00027 63 6 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 64 2S -0.00010 -0.00002 0.00008 0.00039 0.00043 65 7 H 1S -0.00005 0.00005 -0.00002 -0.00005 0.00005 66 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 67 8 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 68 2S 0.00009 -0.00005 0.00008 0.00039 -0.00043 69 9 C 1S 0.00001 0.00000 -0.00015 0.70188 0.70264 70 2S 0.00016 0.00019 -0.00042 0.03469 0.03583 71 2PX -0.00025 -0.00012 -0.00001 -0.00032 -0.00027 72 2PY 0.00011 0.00010 0.00014 0.00022 -0.00013 73 2PZ 0.00016 0.00007 0.00000 0.00053 0.00063 74 3S -0.00181 -0.00105 0.00097 -0.00805 -0.02102 75 3PX 0.00118 0.00025 -0.00072 -0.00015 0.00040 76 3PY -0.00059 -0.00044 -0.00052 -0.00078 0.00507 77 3PZ -0.00082 -0.00009 0.00075 -0.00103 -0.00366 78 4XX 0.00013 0.00005 0.00007 -0.00633 -0.00605 79 4YY 0.00014 -0.00003 -0.00004 -0.00637 -0.00572 80 4ZZ 0.00006 0.00000 -0.00006 -0.00633 -0.00601 81 4XY -0.00007 -0.00007 0.00004 -0.00007 0.00005 82 4XZ -0.00007 -0.00003 -0.00015 -0.00017 -0.00015 83 4YZ 0.00004 0.00006 0.00001 -0.00011 -0.00003 84 10 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 85 2S 0.00001 0.00015 0.00034 0.00161 0.00052 86 11 C 1S -0.00001 0.00000 -0.00015 0.70228 -0.70224 87 2S -0.00008 0.00024 -0.00042 0.03471 -0.03581 88 2PX 0.00019 -0.00020 -0.00001 -0.00032 0.00027 89 2PY 0.00007 -0.00014 -0.00014 -0.00022 -0.00013 90 2PZ -0.00012 0.00013 0.00000 0.00053 -0.00063 91 3S 0.00129 -0.00165 0.00097 -0.00807 0.02101 92 3PX -0.00100 0.00067 -0.00072 -0.00015 -0.00040 93 3PY -0.00039 0.00063 0.00052 0.00078 0.00507 94 3PZ 0.00072 -0.00039 0.00075 -0.00104 0.00366 95 4XX -0.00011 0.00009 0.00007 -0.00634 0.00605 96 4YY -0.00014 0.00002 -0.00004 -0.00637 0.00572 97 4ZZ -0.00006 0.00003 -0.00006 -0.00633 0.00600 98 4XY -0.00004 0.00009 -0.00004 0.00007 0.00005 99 4XZ 0.00006 -0.00005 -0.00015 -0.00017 0.00015 100 4YZ 0.00002 -0.00007 -0.00001 0.00011 -0.00003 101 12 H 1S -0.00001 0.00012 0.00006 -0.00022 0.00011 102 2S 0.00005 0.00014 0.00034 0.00161 -0.00052 103 13 H 1S -0.00001 0.00001 0.00001 -0.00010 0.00014 104 2S -0.00005 0.00001 -0.00016 -0.00016 0.00019 105 14 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 106 2S 0.00005 -0.00001 -0.00016 -0.00016 -0.00019 107 15 C 1S -0.00003 0.00001 -0.00006 -0.00014 0.00016 108 2S -0.00008 0.00001 -0.00013 -0.00024 0.00048 109 2PX 0.00004 -0.00004 0.00009 0.00004 0.00000 110 2PY 0.00001 -0.00002 -0.00002 -0.00005 -0.00004 111 2PZ 0.00002 -0.00003 -0.00001 0.00016 -0.00016 112 3S 0.00091 -0.00013 0.00131 -0.00004 -0.00143 113 3PX -0.00006 0.00001 -0.00006 -0.00006 0.00032 114 3PY 0.00028 -0.00007 -0.00025 0.00031 -0.00161 115 3PZ -0.00029 0.00008 -0.00036 -0.00015 -0.00004 116 4XX -0.00007 0.00004 -0.00011 -0.00013 0.00018 117 4YY -0.00005 0.00004 -0.00006 -0.00013 0.00015 118 4ZZ -0.00003 0.00002 -0.00004 -0.00011 0.00011 119 4XY -0.00002 0.00000 0.00002 -0.00006 0.00008 120 4XZ -0.00001 0.00002 -0.00002 0.00006 -0.00005 121 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 122 16 H 1S -0.00003 0.00002 -0.00003 0.00008 0.00000 123 2S 0.00003 -0.00001 -0.00023 -0.00002 -0.00006 124 17 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 125 2S 0.00008 -0.00002 -0.00013 -0.00024 -0.00048 126 2PX -0.00006 -0.00002 0.00009 0.00004 0.00000 127 2PY 0.00002 0.00002 0.00002 0.00005 -0.00004 128 2PZ -0.00003 -0.00002 -0.00001 0.00016 0.00016 129 3S -0.00090 0.00022 0.00131 -0.00004 0.00143 130 3PX 0.00006 -0.00001 -0.00006 -0.00006 -0.00032 131 3PY 0.00028 -0.00004 0.00025 -0.00031 -0.00161 132 3PZ 0.00030 -0.00004 -0.00036 -0.00015 0.00004 133 4XX 0.00008 0.00001 -0.00011 -0.00013 -0.00018 134 4YY 0.00006 0.00002 -0.00006 -0.00013 -0.00015 135 4ZZ 0.00004 0.00001 -0.00004 -0.00011 -0.00011 136 4XY -0.00002 0.00001 -0.00002 0.00006 0.00008 137 4XZ 0.00002 0.00001 -0.00002 0.00006 0.00005 138 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 139 18 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 140 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 141 19 O 1S 0.82237 0.55606 -0.00008 -0.00004 -0.00015 142 2S 0.02128 0.01446 -0.00008 0.00002 -0.00046 143 2PX 0.00020 0.00013 0.00008 -0.00008 -0.00005 144 2PY -0.00072 -0.00047 0.00000 -0.00003 0.00004 145 2PZ -0.00008 -0.00004 -0.00006 0.00007 0.00001 146 3S 0.01087 0.00717 0.00171 0.00046 0.00429 147 3PX 0.00037 0.00013 -0.00059 0.00046 0.00080 148 3PY -0.00026 -0.00030 0.00011 0.00060 -0.00050 149 3PZ -0.00013 -0.00007 0.00043 -0.00024 -0.00001 150 4XX -0.00680 -0.00457 -0.00019 -0.00020 -0.00042 151 4YY -0.00683 -0.00466 -0.00051 -0.00005 -0.00042 152 4ZZ -0.00680 -0.00457 -0.00007 -0.00008 -0.00036 153 4XY -0.00001 0.00000 -0.00017 0.00008 0.00015 154 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 155 4YZ 0.00001 0.00001 0.00018 -0.00005 -0.00012 156 20 O 1S -0.55605 0.82237 -0.00008 -0.00004 0.00015 157 2S -0.01436 0.02135 -0.00008 0.00002 0.00046 158 2PX -0.00014 0.00020 0.00008 -0.00008 0.00005 159 2PY -0.00049 0.00070 0.00000 0.00003 0.00004 160 2PZ 0.00006 -0.00007 -0.00006 0.00007 -0.00001 161 3S -0.00742 0.01070 0.00171 0.00047 -0.00429 162 3PX -0.00030 0.00026 -0.00059 0.00046 -0.00080 163 3PY -0.00013 0.00037 -0.00011 -0.00059 -0.00050 164 3PZ 0.00009 -0.00011 0.00043 -0.00024 0.00001 165 4XX 0.00460 -0.00677 -0.00019 -0.00020 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0.53160 85 2S 0.30282 86 11 C 1S 1.99235 87 2S 0.70388 88 2PX 0.59063 89 2PY 0.75213 90 2PZ 0.65204 91 3S 0.49974 92 3PX 0.22993 93 3PY 0.17296 94 3PZ 0.28463 95 4XX -0.00429 96 4YY 0.00768 97 4ZZ -0.00639 98 4XY 0.01189 99 4XZ 0.01191 100 4YZ 0.01306 101 12 H 1S 0.53160 102 2S 0.30282 103 13 H 1S 0.53324 104 2S 0.33864 105 14 H 1S 0.53324 106 2S 0.33865 107 15 C 1S 1.99202 108 2S 0.70498 109 2PX 0.62053 110 2PY 0.74794 111 2PZ 0.71275 112 3S 0.50200 113 3PX 0.40156 114 3PY 0.19984 115 3PZ 0.21554 116 4XX -0.01877 117 4YY 0.00145 118 4ZZ 0.00194 119 4XY 0.00682 120 4XZ 0.00540 121 4YZ 0.01181 122 16 H 1S 0.53330 123 2S 0.34519 124 17 C 1S 1.99202 125 2S 0.70498 126 2PX 0.62053 127 2PY 0.74795 128 2PZ 0.71275 129 3S 0.50200 130 3PX 0.40156 131 3PY 0.19984 132 3PZ 0.21554 133 4XX -0.01877 134 4YY 0.00145 135 4ZZ 0.00194 136 4XY 0.00682 137 4XZ 0.00540 138 4YZ 0.01181 139 18 H 1S 0.53330 140 2S 0.34519 141 19 O 1S 1.99239 142 2S 0.89948 143 2PX 0.91389 144 2PY 0.95084 145 2PZ 1.03256 146 3S 1.02313 147 3PX 0.50562 148 3PY 0.56737 149 3PZ 0.59992 150 4XX 0.00219 151 4YY -0.00149 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91390 159 2PY 0.95083 160 2PZ 1.03256 161 3S 1.02313 162 3PX 0.50562 163 3PY 0.56737 164 3PZ 0.59992 165 4XX 0.00218 166 4YY -0.00149 167 4ZZ -0.00786 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70981 174 2PY 0.51692 175 2PZ 0.73151 176 3S 0.46943 177 3PX 0.23154 178 3PY 0.10868 179 3PZ 0.24868 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53879 187 2S 0.31008 188 23 H 1S 0.53920 189 2S 0.31089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086065 0.365905 -0.038506 0.334344 0.359014 0.363288 2 C 0.365905 5.034191 -0.023547 -0.038508 -0.039163 -0.033025 3 C -0.038506 -0.023547 5.034206 0.365899 0.002019 0.002073 4 C 0.334344 -0.038508 0.365899 5.086073 -0.030678 -0.035437 5 H 0.359014 -0.039163 0.002019 -0.030678 0.627277 -0.042684 6 H 0.363288 -0.033025 0.002073 -0.035437 -0.042684 0.608933 7 H -0.030678 0.002020 -0.039161 0.359016 -0.012257 0.004905 8 H -0.035438 0.002072 -0.033025 0.363286 0.004905 -0.011027 9 C -0.025143 0.159099 -0.012646 -0.012983 -0.006429 0.002910 10 H -0.002550 -0.034840 0.002269 0.000142 0.008630 -0.000344 11 C -0.012982 -0.012645 0.159102 -0.025147 0.000641 0.000493 12 H 0.000142 0.002269 -0.034843 -0.002549 -0.000586 0.000025 13 H 0.005493 0.000278 0.361980 -0.051167 -0.000179 -0.000119 14 H -0.051168 0.361981 0.000278 0.005493 -0.001365 -0.000898 15 C -0.029304 -0.040478 0.527992 -0.024936 0.000771 0.002365 16 H -0.000131 0.005937 -0.050518 0.005176 0.000015 0.000005 17 C -0.024936 0.527997 -0.040478 -0.029302 0.004049 -0.006289 18 H 0.005176 -0.050518 0.005937 -0.000131 -0.000175 -0.000024 19 O 0.000865 -0.032968 -0.000166 0.000257 0.000187 -0.000042 20 O 0.000257 -0.000166 -0.032975 0.000866 -0.000005 -0.000001 21 C -0.000034 0.000364 0.000364 -0.000034 -0.000011 0.000001 22 H -0.000039 0.001403 0.001403 -0.000039 -0.000003 0.000002 23 H 0.000005 -0.000134 -0.000134 0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.030678 -0.035438 -0.025143 -0.002550 -0.012982 0.000142 2 C 0.002020 0.002072 0.159099 -0.034840 -0.012645 0.002269 3 C -0.039161 -0.033025 -0.012646 0.002269 0.159102 -0.034843 4 C 0.359016 0.363286 -0.012983 0.000142 -0.025147 -0.002549 5 H -0.012257 0.004905 -0.006429 0.008630 0.000641 -0.000586 6 H 0.004905 -0.011027 0.002910 -0.000344 0.000493 0.000025 7 H 0.627271 -0.042683 0.000641 -0.000586 -0.006428 0.008629 8 H -0.042683 0.608935 0.000493 0.000025 0.002910 -0.000344 9 C 0.000641 0.000493 4.932003 0.367983 0.471492 -0.040673 10 H -0.000586 0.000025 0.367983 0.562668 -0.040673 -0.001619 11 C -0.006428 0.002910 0.471492 -0.040673 4.932012 0.367985 12 H 0.008629 -0.000344 -0.040673 -0.001619 0.367985 0.562667 13 H -0.001366 -0.000898 0.001638 -0.000062 -0.014493 -0.000545 14 H -0.000179 -0.000119 -0.014491 -0.000545 0.001638 -0.000062 15 C 0.004050 -0.006291 -0.036081 0.001387 -0.021706 0.000169 16 H -0.000175 -0.000024 0.000524 0.000013 0.000658 -0.000176 17 C 0.000771 0.002366 -0.021702 0.000169 -0.036078 0.001386 18 H 0.000015 0.000005 0.000658 -0.000176 0.000524 0.000013 19 O -0.000005 -0.000001 0.226602 -0.034810 -0.036306 0.002058 20 O 0.000187 -0.000042 -0.036306 0.002058 0.226598 -0.034809 21 C -0.000011 0.000001 -0.053340 0.005552 -0.053337 0.005552 22 H -0.000003 0.000002 0.003749 -0.000345 0.003749 -0.000345 23 H 0.000000 0.000000 0.004158 0.000066 0.004158 0.000066 13 14 15 16 17 18 1 C 0.005493 -0.051168 -0.029304 -0.000131 -0.024936 0.005176 2 C 0.000278 0.361981 -0.040478 0.005937 0.527997 -0.050518 3 C 0.361980 0.000278 0.527992 -0.050518 -0.040478 0.005937 4 C -0.051167 0.005493 -0.024936 0.005176 -0.029302 -0.000131 5 H -0.000179 -0.001365 0.000771 0.000015 0.004049 -0.000175 6 H -0.000119 -0.000898 0.002365 0.000005 -0.006289 -0.000024 7 H -0.001366 -0.000179 0.004050 -0.000175 0.000771 0.000015 8 H -0.000898 -0.000119 -0.006291 -0.000024 0.002366 0.000005 9 C 0.001638 -0.014491 -0.036081 0.000524 -0.021702 0.000658 10 H -0.000062 -0.000545 0.001387 0.000013 0.000169 -0.000176 11 C -0.014493 0.001638 -0.021706 0.000658 -0.036078 0.000524 12 H -0.000545 -0.000062 0.000169 -0.000176 0.001386 0.000013 13 H 0.607345 -0.000004 -0.036892 -0.007364 0.006847 -0.000140 14 H -0.000004 0.607345 0.006847 -0.000140 -0.036893 -0.007364 15 C -0.036892 0.006847 4.882627 0.368952 0.551372 -0.050672 16 H -0.007364 -0.000140 0.368952 0.612710 -0.050671 -0.007235 17 C 0.006847 -0.036893 0.551372 -0.050671 4.882606 0.368951 18 H -0.000140 -0.007364 -0.050672 -0.007235 0.368951 0.612712 19 O -0.000020 0.001669 0.002955 -0.000046 0.003097 0.000094 20 O 0.001670 -0.000020 0.003097 0.000094 0.002954 -0.000046 21 C -0.000118 -0.000118 -0.000109 -0.000235 -0.000109 -0.000235 22 H -0.000006 -0.000006 -0.000764 0.001128 -0.000764 0.001128 23 H 0.000001 0.000001 0.000462 -0.000005 0.000462 -0.000005 19 20 21 22 23 1 C 0.000865 0.000257 -0.000034 -0.000039 0.000005 2 C -0.032968 -0.000166 0.000364 0.001403 -0.000134 3 C -0.000166 -0.032975 0.000364 0.001403 -0.000134 4 C 0.000257 0.000866 -0.000034 -0.000039 0.000005 5 H 0.000187 -0.000005 -0.000011 -0.000003 0.000000 6 H -0.000042 -0.000001 0.000001 0.000002 0.000000 7 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 8 H -0.000001 -0.000042 0.000001 0.000002 0.000000 9 C 0.226602 -0.036306 -0.053340 0.003749 0.004158 10 H -0.034810 0.002058 0.005552 -0.000345 0.000066 11 C -0.036306 0.226598 -0.053337 0.003749 0.004158 12 H 0.002058 -0.034809 0.005552 -0.000345 0.000066 13 H -0.000020 0.001670 -0.000118 -0.000006 0.000001 14 H 0.001669 -0.000020 -0.000118 -0.000006 0.000001 15 C 0.002955 0.003097 -0.000109 -0.000764 0.000462 16 H -0.000046 0.000094 -0.000235 0.001128 -0.000005 17 C 0.003097 0.002954 -0.000109 -0.000764 0.000462 18 H 0.000094 -0.000046 -0.000235 0.001128 -0.000005 19 O 8.234593 -0.040875 0.250640 -0.044660 -0.037542 20 O -0.040875 8.234601 0.250640 -0.044661 -0.037542 21 C 0.250640 0.250640 4.669256 0.361531 0.355662 22 H -0.044660 -0.044661 0.361531 0.626094 -0.059680 23 H -0.037542 -0.037542 0.355662 -0.059680 0.620083 Mulliken charges: 1 1 C -0.269645 2 C -0.157524 3 C -0.157524 4 C -0.269645 5 H 0.126026 6 H 0.144890 7 H 0.126026 8 H 0.144890 9 C 0.087843 10 H 0.165586 11 C 0.087836 12 H 0.165588 13 H 0.128119 14 H 0.128118 15 C -0.105811 16 H 0.121508 17 C -0.105805 18 H 0.121507 19 O -0.495575 20 O -0.495575 21 C 0.208128 22 H 0.151125 23 H 0.149913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001271 2 C -0.029406 3 C -0.029405 4 C 0.001271 9 C 0.253429 11 C 0.253424 15 C 0.015696 17 C 0.015703 19 O -0.495575 20 O -0.495575 21 C 0.509166 APT charges: 1 1 C -0.945888 2 C -0.482152 3 C -0.482145 4 C -0.945914 5 H 0.407744 6 H 0.558175 7 H 0.407777 8 H 0.558153 9 C -0.353759 10 H 0.483216 11 C -0.353727 12 H 0.483209 13 H 0.466509 14 H 0.466513 15 C -0.497424 16 H 0.489225 17 C -0.497418 18 H 0.489233 19 O -0.332991 20 O -0.333007 21 C -0.524148 22 H 0.304437 23 H 0.634383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020031 2 C -0.015639 3 C -0.015636 4 C 0.020016 9 C 0.129457 11 C 0.129483 15 C -0.008200 17 C -0.008185 19 O -0.332991 20 O -0.333007 21 C 0.414671 Electronic spatial extent (au): = 1410.9017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0000 Z= -0.6645 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2820 ZZ= -62.7805 XY= 0.0001 XZ= -3.8737 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0625 YY= -1.7195 ZZ= 1.7821 XY= 0.0001 XZ= -3.8737 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3723 YYY= 0.0001 ZZZ= -3.1493 XYY= 4.3876 XXY= 0.0001 XXZ= 2.3019 XZZ= -9.8000 YZZ= 0.0001 YYZ= -2.9594 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7039 YYYY= -455.1770 ZZZZ= -374.2051 XXXY= 0.0005 XXXZ= -9.5892 YYYX= 0.0007 YYYZ= 0.0003 ZZZX= -10.5885 ZZZY= 0.0007 XXYY= -266.3804 XXZZ= -239.5897 YYZZ= -133.3003 XXYZ= -0.0002 YYXZ= -2.6228 ZZXY= -0.0002 N-N= 6.586033402623D+02 E-N=-2.482275714070D+03 KE= 4.957891397882D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027120 2 O -19.163903 29.027159 3 O -10.286458 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893708 6 O -10.187133 15.881983 7 O -10.187127 15.889020 8 O -10.186834 15.885223 9 O -10.186669 15.891344 10 O -10.168968 15.876889 11 O -10.168460 15.886274 12 O -1.082301 2.281189 13 O -0.993388 2.765548 14 O -0.837185 1.387763 15 O -0.757764 1.701612 16 O -0.738129 1.479144 17 O -0.733938 1.508608 18 O -0.638594 1.878892 19 O -0.608259 1.658077 20 O -0.605052 1.474591 21 O -0.588937 1.404264 22 O -0.528068 1.220384 23 O -0.500992 1.094768 24 O -0.491874 1.131481 25 O -0.473674 1.379834 26 O -0.455841 1.073745 27 O -0.443113 1.579165 28 O -0.425374 1.499243 29 O -0.410448 1.463123 30 O -0.399142 1.225078 31 O -0.392706 1.412475 32 O -0.383719 1.619379 33 O -0.360427 1.478108 34 O -0.355801 1.406800 35 O -0.342291 2.175778 36 O -0.331821 1.831851 37 O -0.323119 1.599559 38 O -0.319422 1.390277 39 O -0.273361 1.543138 40 O -0.198837 1.477025 41 O -0.186865 1.722640 42 V 0.005916 1.530626 43 V 0.019107 1.559277 44 V 0.078060 0.905448 45 V 0.101098 1.301764 46 V 0.106974 1.765933 47 V 0.113312 0.960013 48 V 0.129691 1.412827 49 V 0.136533 1.020814 50 V 0.141426 1.650582 51 V 0.145590 1.326919 52 V 0.165783 1.506827 53 V 0.171158 1.266005 54 V 0.177468 2.081834 55 V 0.186047 1.325556 56 V 0.193993 1.257314 57 V 0.201054 1.189928 58 V 0.204919 1.857631 59 V 0.242646 1.294859 60 V 0.243552 1.344141 61 V 0.246197 1.479940 62 V 0.309021 1.659789 63 V 0.313265 1.479143 64 V 0.327751 1.969929 65 V 0.360821 2.360611 66 V 0.434735 1.985480 67 V 0.467523 1.773568 68 V 0.477474 1.914376 69 V 0.497650 1.772972 70 V 0.506208 2.037359 71 V 0.524940 2.185322 72 V 0.535786 2.539159 73 V 0.537509 1.838525 74 V 0.567296 1.920566 75 V 0.568550 2.043422 76 V 0.577413 1.970504 77 V 0.583392 2.334118 78 V 0.604432 2.045922 79 V 0.641479 2.022178 80 V 0.652261 2.614676 81 V 0.659470 2.489340 82 V 0.688221 2.482719 83 V 0.702205 2.264452 84 V 0.726610 2.406922 85 V 0.744898 2.523338 86 V 0.774377 2.631475 87 V 0.775894 2.353596 88 V 0.801064 2.693004 89 V 0.816245 2.476546 90 V 0.837224 2.554445 91 V 0.837933 2.585399 92 V 0.848574 2.554659 93 V 0.848778 2.770722 94 V 0.863250 2.746133 95 V 0.864886 2.527262 96 V 0.880515 2.371603 97 V 0.884231 2.798264 98 V 0.892385 2.699379 99 V 0.893264 2.452105 100 V 0.907812 2.747462 101 V 0.938231 2.572235 102 V 0.944829 2.524385 103 V 0.954401 2.755066 104 V 0.962557 2.530147 105 V 0.982517 2.441578 106 V 1.029853 2.689987 107 V 1.064493 2.450785 108 V 1.086254 2.994131 109 V 1.122031 2.877264 110 V 1.144935 2.503268 111 V 1.147213 2.553940 112 V 1.196590 2.585867 113 V 1.224662 2.451439 114 V 1.231757 2.877082 115 V 1.245489 2.478226 116 V 1.297418 2.511370 117 V 1.344880 2.607461 118 V 1.374648 3.124173 119 V 1.431253 2.578118 120 V 1.440100 2.656657 121 V 1.463584 2.576139 122 V 1.476326 2.705540 123 V 1.480441 2.654417 124 V 1.543891 2.793773 125 V 1.580743 2.915816 126 V 1.633088 2.802596 127 V 1.652836 2.866708 128 V 1.657445 2.802550 129 V 1.710519 2.860739 130 V 1.726730 2.975199 131 V 1.756289 2.871142 132 V 1.763781 3.101064 133 V 1.787079 3.000129 134 V 1.854153 3.079447 135 V 1.867187 3.244086 136 V 1.890516 3.359335 137 V 1.904242 3.244840 138 V 1.937034 3.850778 139 V 1.971096 3.351412 140 V 1.985207 3.390076 141 V 1.994306 3.626870 142 V 2.017006 3.348467 143 V 2.027822 3.710610 144 V 2.029067 3.573609 145 V 2.070526 3.515232 146 V 2.094933 3.415750 147 V 2.120244 3.509918 148 V 2.152097 3.660065 149 V 2.172378 3.668667 150 V 2.198734 3.524786 151 V 2.241606 3.550256 152 V 2.248891 3.642876 153 V 2.288162 3.667056 154 V 2.297465 3.636175 155 V 2.319310 3.622407 156 V 2.328098 3.671550 157 V 2.367139 3.732951 158 V 2.406999 3.698380 159 V 2.410551 3.830576 160 V 2.447957 3.862720 161 V 2.458516 3.838736 162 V 2.462206 3.861129 163 V 2.515021 3.921300 164 V 2.548406 4.010376 165 V 2.594699 4.321065 166 V 2.632900 4.380353 167 V 2.658536 4.255581 168 V 2.685532 4.264805 169 V 2.695446 4.394490 170 V 2.700885 4.328793 171 V 2.735169 4.248731 172 V 2.755513 4.280751 173 V 2.839758 4.447427 174 V 2.853373 4.627063 175 V 2.869592 4.634601 176 V 2.939309 4.756072 177 V 3.125332 4.954450 178 V 3.132998 4.821317 179 V 4.015996 10.859628 180 V 4.118480 10.602751 181 V 4.151370 10.153216 182 V 4.247220 10.260316 183 V 4.287171 10.375072 184 V 4.389998 10.568947 185 V 4.421291 10.507601 186 V 4.464735 10.424734 187 V 4.521895 10.546725 188 V 4.645709 10.712820 189 V 4.892639 11.636332 Total kinetic energy from orbitals= 4.957891397882D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.807 0.001 173.591 16.427 -0.001 165.685 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 -0.014045798 -0.008921075 -0.000105953 2 6 0.011018122 0.001655153 -0.018257943 3 6 0.011016342 -0.001654897 -0.018255075 4 6 -0.014050401 0.008923396 -0.000103082 5 1 0.000764977 -0.000225728 0.004952185 6 1 0.005671691 0.002517986 -0.003750129 7 1 0.000766007 0.000223132 0.004952785 8 1 0.005671594 -0.002517323 -0.003751352 9 6 0.004296251 -0.014629500 0.020476508 10 1 0.000363030 0.003915331 -0.011772518 11 6 0.004290154 0.014629247 0.020484304 12 1 0.000365286 -0.003914805 -0.011773743 13 1 -0.001649291 0.000154635 0.003611319 14 1 -0.001649822 -0.000155593 0.003611273 15 6 -0.004976563 -0.015248155 0.013695975 16 1 0.001479285 0.000387725 -0.000141249 17 6 -0.004973320 0.015248997 0.013698456 18 1 0.001479535 -0.000387643 -0.000142139 19 8 0.003987701 0.018074677 -0.000468250 20 8 0.003990973 -0.018075426 -0.000473084 21 6 -0.022878503 0.000000023 -0.021292189 22 1 0.008498300 0.000000081 -0.002826556 23 1 0.000564451 -0.000000240 0.007630455 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878503 RMS 0.009296605 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478580 RMS 0.003591127 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 --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12701 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41544 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 0.55186 0.55186 0.18633 -0.18633 -0.14235 D68 R15 D53 D28 D52 1 0.14234 -0.13194 -0.12184 0.12184 -0.12041 RFO step: Lambda0=4.217852326D-03 Lambda=-1.19709551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930345 RMS(Int)= 0.00049647 Iteration 2 RMS(Cart)= 0.00048852 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R2 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R3 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R4 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R5 4.04790 0.00084 0.00000 0.18360 0.18372 4.23161 R6 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R7 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R8 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R9 4.04780 0.00084 0.00000 0.18361 0.18373 4.23154 R10 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R11 2.62361 0.01191 0.00000 -0.00453 -0.00466 2.61895 R12 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R15 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62163 R16 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R17 2.02812 0.00530 0.00000 0.00887 0.00887 2.03698 R18 2.66727 -0.00893 0.00000 -0.03077 -0.03085 2.63642 R19 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R20 2.66063 -0.01156 0.00000 0.00280 0.00251 2.66314 R21 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R22 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R23 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R24 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 A1 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A2 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A3 1.87875 0.00169 0.00000 0.00319 0.00325 1.88200 A4 1.92712 0.00171 0.00000 0.00918 0.00917 1.93630 A5 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90289 A6 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A7 1.66230 0.00102 0.00000 -0.01266 -0.01283 1.64947 A8 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A9 2.09450 0.00006 0.00000 0.00585 0.00600 2.10050 A10 1.71226 0.00001 0.00000 0.00309 0.00328 1.71554 A11 1.70224 0.00253 0.00000 0.00322 0.00323 1.70547 A12 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A13 1.66234 0.00102 0.00000 -0.01267 -0.01283 1.64951 A14 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A15 2.09448 0.00006 0.00000 0.00585 0.00600 2.10048 A16 1.71225 0.00002 0.00000 0.00309 0.00328 1.71553 A17 1.70227 0.00253 0.00000 0.00321 0.00322 1.70550 A18 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A19 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A20 1.92714 0.00171 0.00000 0.00917 0.00916 1.93630 A21 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A22 1.93895 -0.00148 0.00000 -0.00834 -0.00827 1.93068 A23 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A24 1.83854 -0.00054 0.00000 -0.00057 -0.00059 1.83794 A25 1.53313 0.00226 0.00000 0.00132 0.00049 1.53362 A26 1.88254 -0.00061 0.00000 -0.00885 -0.00864 1.87391 A27 1.77893 0.00558 0.00000 0.01670 0.01662 1.79555 A28 2.29954 -0.00319 0.00000 -0.03812 -0.03821 2.26133 A29 1.94730 0.00302 0.00000 0.03836 0.03849 1.98579 A30 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A31 1.88254 -0.00061 0.00000 -0.00884 -0.00863 1.87392 A32 1.53313 0.00226 0.00000 0.00133 0.00050 1.53362 A33 1.77887 0.00558 0.00000 0.01672 0.01664 1.79551 A34 2.29954 -0.00319 0.00000 -0.03813 -0.03821 2.26133 A35 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A36 1.94733 0.00302 0.00000 0.03835 0.03848 1.98580 A37 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A38 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A39 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A40 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A41 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A42 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A43 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A44 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86696 A45 1.85872 0.00363 0.00000 0.01216 0.01206 1.87079 A46 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A47 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A48 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A49 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A50 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 D1 -1.18887 -0.00059 0.00000 -0.01618 -0.01598 -1.20485 D2 -2.96171 -0.00097 0.00000 -0.01407 -0.01395 -2.97566 D3 0.58837 0.00301 0.00000 -0.01886 -0.01878 0.56959 D4 0.98578 -0.00062 0.00000 -0.01074 -0.01066 0.97512 D5 -0.78706 -0.00100 0.00000 -0.00863 -0.00863 -0.79569 D6 2.76302 0.00298 0.00000 -0.01342 -0.01346 2.74956 D7 2.99029 -0.00109 0.00000 -0.01401 -0.01390 2.97640 D8 1.21745 -0.00147 0.00000 -0.01190 -0.01187 1.20559 D9 -1.51565 0.00251 0.00000 -0.01669 -0.01670 -1.53235 D10 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D11 2.18121 -0.00176 0.00000 -0.00413 -0.00420 2.17701 D12 -2.08822 -0.00132 0.00000 -0.00156 -0.00160 -2.08982 D13 -2.18102 0.00176 0.00000 0.00412 0.00419 -2.17682 D14 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D15 2.01387 0.00044 0.00000 0.00256 0.00259 2.01646 D16 2.08841 0.00132 0.00000 0.00156 0.00160 2.09001 D17 -2.01365 -0.00044 0.00000 -0.00257 -0.00261 -2.01625 D18 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D19 -1.21279 0.00406 0.00000 0.05065 0.05072 -1.16207 D20 1.11675 0.00138 0.00000 0.00774 0.00775 1.12450 D21 3.12264 0.00025 0.00000 0.01041 0.01029 3.13293 D22 0.82468 0.00347 0.00000 0.05297 0.05302 0.87769 D23 -3.12897 0.00079 0.00000 0.01006 0.01005 -3.11892 D24 -1.12308 -0.00034 0.00000 0.01273 0.01259 -1.11049 D25 2.95428 0.00331 0.00000 0.04671 0.04666 3.00093 D26 -0.99937 0.00063 0.00000 0.00380 0.00369 -0.99568 D27 1.00652 -0.00050 0.00000 0.00647 0.00623 1.01275 D28 -0.61837 -0.00355 0.00000 0.01814 0.01811 -0.60026 D29 2.71460 -0.00202 0.00000 0.04606 0.04608 2.76068 D30 1.13625 -0.00079 0.00000 0.00658 0.00638 1.14263 D31 -1.81397 0.00074 0.00000 0.03451 0.03435 -1.77962 D32 2.95059 0.00061 0.00000 0.01018 0.01013 2.96072 D33 0.00037 0.00214 0.00000 0.03810 0.03810 0.03847 D34 1.18880 0.00059 0.00000 0.01617 0.01597 1.20477 D35 -0.98588 0.00062 0.00000 0.01075 0.01066 -0.97522 D36 -2.99039 0.00109 0.00000 0.01401 0.01389 -2.97649 D37 2.96165 0.00097 0.00000 0.01406 0.01394 2.97558 D38 0.78696 0.00100 0.00000 0.00863 0.00863 0.79559 D39 -1.21754 0.00147 0.00000 0.01189 0.01186 -1.20568 D40 -0.58850 -0.00301 0.00000 0.01886 0.01878 -0.56972 D41 -2.76318 -0.00298 0.00000 0.01344 0.01347 -2.74971 D42 1.51550 -0.00251 0.00000 0.01670 0.01671 1.53221 D43 -1.11680 -0.00138 0.00000 -0.00774 -0.00775 -1.12454 D44 1.21274 -0.00406 0.00000 -0.05065 -0.05072 1.16203 D45 -3.12267 -0.00025 0.00000 -0.01042 -0.01030 -3.13297 D46 3.12892 -0.00079 0.00000 -0.01006 -0.01005 3.11887 D47 -0.82473 -0.00347 0.00000 -0.05297 -0.05302 -0.87774 D48 1.12305 0.00034 0.00000 -0.01274 -0.01260 1.11045 D49 0.99931 -0.00063 0.00000 -0.00380 -0.00369 0.99563 D50 -2.95433 -0.00331 0.00000 -0.04671 -0.04665 -3.00098 D51 -1.00656 0.00050 0.00000 -0.00647 -0.00624 -1.01280 D52 -2.71458 0.00202 0.00000 -0.04606 -0.04608 -2.76065 D53 0.61839 0.00355 0.00000 -0.01814 -0.01811 0.60029 D54 1.81393 -0.00074 0.00000 -0.03450 -0.03434 1.77959 D55 -1.13629 0.00079 0.00000 -0.00657 -0.00637 -1.14266 D56 -0.00042 -0.00214 0.00000 -0.03808 -0.03808 -0.03850 D57 -2.95063 -0.00061 0.00000 -0.01016 -0.01011 -2.96074 D58 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D59 -1.80760 -0.00092 0.00000 0.02774 0.02741 -1.78019 D60 1.92007 0.00473 0.00000 0.01441 0.01436 1.93443 D61 1.80768 0.00091 0.00000 -0.02776 -0.02743 1.78025 D62 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D63 -2.55548 0.00564 0.00000 -0.01335 -0.01307 -2.56855 D64 -1.92006 -0.00472 0.00000 -0.01439 -0.01434 -1.93440 D65 2.55550 -0.00564 0.00000 0.01334 0.01307 2.56856 D66 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D67 -1.89185 -0.00059 0.00000 -0.01092 -0.01100 -1.90285 D68 2.77841 -0.00602 0.00000 -0.02788 -0.02797 2.75044 D69 0.09658 0.00019 0.00000 -0.01349 -0.01339 0.08319 D70 1.89186 0.00059 0.00000 0.01090 0.01098 1.90285 D71 -0.09654 -0.00019 0.00000 0.01345 0.01336 -0.08319 D72 -2.77842 0.00602 0.00000 0.02788 0.02797 -2.75045 D73 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D74 2.95170 -0.00154 0.00000 -0.02833 -0.02845 2.92325 D75 -2.95167 0.00154 0.00000 0.02833 0.02845 -2.92322 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 -0.15276 -0.00084 0.00000 0.02009 0.02010 -0.13266 D78 1.88886 0.00396 0.00000 0.05224 0.05246 1.94132 D79 -2.17561 -0.00393 0.00000 -0.01701 -0.01729 -2.19289 D80 0.15274 0.00084 0.00000 -0.02008 -0.02008 0.13266 D81 -1.88888 -0.00396 0.00000 -0.05223 -0.05245 -1.94132 D82 2.17559 0.00393 0.00000 0.01703 0.01730 2.19289 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190886 0.001800 NO RMS Displacement 0.039259 0.001200 NO Predicted change in Energy=-4.004939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172972 -0.427158 -0.000528 2 6 0 -1.106784 -1.013041 0.899101 3 6 0 -1.106701 1.711080 0.899129 4 6 0 -2.172967 1.125278 -0.000460 5 1 0 -2.075725 -0.820385 -1.023566 6 1 0 -3.151370 -0.786462 0.357468 7 1 0 -2.075821 1.518598 -1.023471 8 1 0 -3.151327 1.484552 0.357670 9 6 0 0.597923 -0.344640 -0.389913 10 1 0 0.245472 -1.031224 -1.142445 11 6 0 0.597924 1.042667 -0.389916 12 1 0 0.245459 1.729249 -1.142443 13 1 0 -0.955021 2.786015 0.815119 14 1 0 -0.955154 -2.087981 0.815068 15 6 0 -0.731187 1.053635 2.059920 16 1 0 -0.254325 1.597402 2.871434 17 6 0 -0.731238 -0.355639 2.059905 18 1 0 -0.254426 -0.899457 2.871415 19 8 0 1.714834 -0.801940 0.309925 20 8 0 1.714834 1.499971 0.309923 21 6 0 2.367227 0.349017 0.852825 22 1 0 2.264064 0.349018 1.944791 23 1 0 3.419078 0.349015 0.536538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513059 0.000000 3 C 2.553112 2.724121 0.000000 4 C 1.552436 2.553108 1.513059 0.000000 5 H 1.100313 2.161622 3.323263 2.200410 0.000000 6 H 1.102054 2.127213 3.272886 2.177185 1.750833 7 H 2.200413 3.323328 2.161627 1.100313 2.338983 8 H 2.177182 3.272809 2.127202 1.102055 2.894385 9 C 2.799337 2.239273 2.965360 3.160721 2.788592 10 H 2.741850 2.448845 3.676498 3.435619 2.333783 11 C 3.160676 2.965389 2.239232 2.799346 3.319770 12 H 3.435530 3.676495 2.448813 2.741840 3.450023 13 H 3.531738 3.803014 1.088829 2.215087 4.200341 14 H 2.215086 1.088829 3.803012 3.531739 2.498610 15 C 2.918379 2.399942 1.385886 2.515755 3.850664 16 H 4.003526 3.381005 2.151617 3.485952 4.932973 17 C 2.515769 1.385885 2.399938 2.918355 3.395795 18 H 3.485964 2.151613 3.381004 4.003500 4.300495 19 O 3.918147 2.890194 3.824067 4.350344 4.018317 20 O 4.350316 3.824120 2.890120 3.918128 4.640107 21 C 4.684449 3.731768 3.731693 4.684446 4.962677 22 H 4.906527 3.783027 3.782946 4.906508 5.386318 23 H 5.671147 4.740261 4.740186 5.671147 5.830462 6 7 8 9 10 6 H 0.000000 7 H 2.894322 0.000000 8 H 2.271014 1.750834 0.000000 9 C 3.848504 3.319933 4.238125 0.000000 10 H 3.721315 3.450239 4.485279 1.077926 0.000000 11 C 4.238101 2.788694 3.848511 1.387307 2.234177 12 H 4.485195 2.333853 3.721340 2.234177 2.760473 13 H 4.218529 2.498590 2.593613 3.696585 4.454724 14 H 2.593590 4.200420 4.218457 2.627407 2.527864 15 C 3.484477 3.395810 2.990054 3.118234 3.944064 16 H 4.516160 4.300505 3.837235 3.890275 4.823972 17 C 2.990139 3.850697 3.484356 2.787185 3.415468 18 H 3.837314 4.933012 4.516022 3.416224 4.047016 19 O 4.866460 4.640248 5.376788 1.395130 2.078695 20 O 5.376800 4.018377 4.866420 2.267124 3.267316 21 C 5.655935 4.962769 5.655887 2.270682 3.223044 22 H 5.756373 5.386381 5.756288 2.950938 3.938377 23 H 6.670244 5.830563 6.670207 3.049325 3.846533 11 12 13 14 15 11 C 0.000000 12 H 1.077926 0.000000 13 H 2.627358 2.527836 0.000000 14 H 3.696619 4.454724 4.873996 0.000000 15 C 2.787176 3.415467 2.144941 3.386674 0.000000 16 H 3.416207 4.047021 2.476329 4.278066 1.087031 17 C 3.118262 3.944075 3.386674 2.144939 1.409274 18 H 3.890325 4.824007 4.278071 2.476322 2.168039 19 O 2.267121 3.267316 4.500751 3.006311 3.533929 20 O 1.395131 2.078702 3.006203 4.500823 3.040514 21 C 2.270680 3.223048 4.120402 4.120510 3.399078 22 H 2.950937 3.938378 4.192567 4.192684 3.079167 23 H 3.049324 3.846541 5.014909 5.015021 4.476816 16 17 18 19 20 16 H 0.000000 17 C 2.168040 0.000000 18 H 2.496859 1.087031 0.000000 19 O 4.024395 3.040540 3.232449 0.000000 20 O 3.232402 3.533978 4.024486 2.301911 0.000000 21 C 3.536351 3.399127 3.536447 1.430056 1.430054 22 H 2.959631 3.079225 2.959749 2.073438 2.073437 23 H 4.528145 4.476864 4.528242 2.068937 2.068937 21 22 23 21 C 0.000000 22 H 1.096828 0.000000 23 H 1.098375 1.821328 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082226 0.776184 -0.635453 2 6 0 1.042325 1.362065 0.294438 3 6 0 1.042248 -1.362057 0.294468 4 6 0 2.082226 -0.776252 -0.635384 5 1 0 1.955627 1.169410 -1.655274 6 1 0 3.070505 1.135490 -0.305714 7 1 0 1.955730 -1.169572 -1.655181 8 1 0 3.070473 -1.135525 -0.305511 9 6 0 -0.698711 0.693660 -0.945068 10 1 0 -0.368029 1.380245 -1.707415 11 6 0 -0.698710 -0.693647 -0.945070 12 1 0 -0.368009 -1.380228 -1.707413 13 1 0 0.888218 -2.436992 0.214851 14 1 0 0.888341 2.437004 0.214795 15 6 0 0.700238 -0.704611 1.465568 16 1 0 0.246889 -1.248379 2.290449 17 6 0 0.700286 0.704663 1.465552 18 1 0 0.246985 1.248480 2.290426 19 8 0 -1.795055 1.150958 -0.213429 20 8 0 -1.795052 -1.150953 -0.213430 21 6 0 -2.431579 0.000000 0.347992 22 1 0 -2.297086 0.000000 1.436543 23 1 0 -3.492083 0.000000 0.062055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376480 1.0404456 0.9659733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9164374772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000000 -0.013854 -0.000001 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121381 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.004722963 -0.002881097 0.000217730 2 6 0.004619696 0.000730029 -0.006805760 3 6 0.004618484 -0.000729777 -0.006804602 4 6 -0.004724696 0.002881897 0.000218830 5 1 0.000432659 -0.000036139 0.001383504 6 1 0.001480349 0.000607580 -0.001111686 7 1 0.000433283 0.000035279 0.001383591 8 1 0.001480248 -0.000607381 -0.001112161 9 6 0.000437859 -0.006638844 0.006954695 10 1 0.000160221 0.002436490 -0.004638525 11 6 0.000434747 0.006638470 0.006958266 12 1 0.000161417 -0.002436347 -0.004639171 13 1 -0.000905680 0.000172057 0.001927779 14 1 -0.000906021 -0.000172352 0.001927773 15 6 -0.002931137 -0.004706864 0.004934675 16 1 0.000908486 0.000056758 -0.000292860 17 6 -0.002930229 0.004706997 0.004935496 18 1 0.000908736 -0.000056736 -0.000293181 19 8 0.001788137 0.004432038 -0.000187656 20 8 0.001789924 -0.004432051 -0.000189592 21 6 -0.005965693 0.000000046 -0.006587125 22 1 0.002965672 -0.000000057 -0.000671308 23 1 0.000466500 0.000000003 0.002491287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006958266 RMS 0.003210780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890162 RMS 0.001175175 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41541 0.41744 0.43864 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 0.55903 0.55902 0.17959 -0.17959 -0.14574 D68 R15 D53 D28 D52 1 0.14573 -0.12719 -0.11962 0.11962 -0.11606 RFO step: Lambda0=5.914632453D-04 Lambda=-2.37059936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505548 RMS(Int)= 0.00048810 Iteration 2 RMS(Cart)= 0.00053735 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R2 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R3 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R4 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R5 4.23161 0.00085 0.00000 0.11067 0.11071 4.34232 R6 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R7 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R8 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R9 4.23154 0.00085 0.00000 0.11066 0.11070 4.34223 R10 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R11 2.61895 0.00389 0.00000 -0.00450 -0.00455 2.61439 R12 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R15 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R16 2.63641 -0.00146 0.00000 -0.01139 -0.01141 2.62501 R17 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R18 2.63642 -0.00146 0.00000 -0.01139 -0.01140 2.62501 R19 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R20 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R21 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R22 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R23 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R24 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 R25 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 A1 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A2 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A3 1.88200 0.00060 0.00000 0.00300 0.00303 1.88502 A4 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A5 1.90289 0.00005 0.00000 0.00062 0.00065 1.90354 A6 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83823 A7 1.64947 0.00032 0.00000 -0.00912 -0.00920 1.64027 A8 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A9 2.10050 -0.00011 0.00000 0.00310 0.00316 2.10367 A10 1.71554 0.00007 0.00000 0.01324 0.01333 1.72887 A11 1.70547 0.00112 0.00000 0.00243 0.00246 1.70793 A12 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A13 1.64951 0.00032 0.00000 -0.00912 -0.00921 1.64030 A14 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02441 A15 2.10048 -0.00011 0.00000 0.00311 0.00317 2.10365 A16 1.71553 0.00007 0.00000 0.01323 0.01332 1.72885 A17 1.70550 0.00112 0.00000 0.00243 0.00246 1.70795 A18 2.08887 -0.00032 0.00000 -0.00969 -0.00980 2.07908 A19 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A20 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A21 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A22 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A23 1.88198 0.00060 0.00000 0.00301 0.00303 1.88501 A24 1.83794 -0.00014 0.00000 0.00030 0.00029 1.83823 A25 1.53362 0.00095 0.00000 0.01026 0.00990 1.54352 A26 1.87391 -0.00034 0.00000 -0.00522 -0.00515 1.86876 A27 1.79555 0.00236 0.00000 0.01203 0.01203 1.80757 A28 2.26133 -0.00151 0.00000 -0.03791 -0.03787 2.22346 A29 1.98579 0.00117 0.00000 0.02803 0.02797 2.01376 A30 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90691 A31 1.87392 -0.00034 0.00000 -0.00521 -0.00514 1.86878 A32 1.53362 0.00095 0.00000 0.01029 0.00993 1.54355 A33 1.79551 0.00236 0.00000 0.01205 0.01204 1.80755 A34 2.26133 -0.00151 0.00000 -0.03792 -0.03788 2.22345 A35 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90690 A36 1.98580 0.00117 0.00000 0.02802 0.02795 2.01376 A37 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A38 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A39 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A40 2.06505 -0.00011 0.00000 0.00317 0.00312 2.06816 A41 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A42 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A47 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A48 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A49 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A50 1.95709 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -1.20485 -0.00033 0.00000 -0.01011 -0.01005 -1.21491 D2 -2.97566 -0.00053 0.00000 -0.02108 -0.02108 -2.99674 D3 0.56959 0.00117 0.00000 -0.01223 -0.01220 0.55738 D4 0.97512 -0.00039 0.00000 -0.01206 -0.01203 0.96310 D5 -0.79569 -0.00059 0.00000 -0.02303 -0.02305 -0.81874 D6 2.74956 0.00111 0.00000 -0.01418 -0.01418 2.73539 D7 2.97640 -0.00052 0.00000 -0.01307 -0.01304 2.96336 D8 1.20559 -0.00072 0.00000 -0.02405 -0.02406 1.18152 D9 -1.53235 0.00098 0.00000 -0.01519 -0.01519 -1.54754 D10 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00007 D11 2.17701 -0.00068 0.00000 -0.00611 -0.00613 2.17088 D12 -2.08982 -0.00050 0.00000 -0.00439 -0.00439 -2.09421 D13 -2.17682 0.00068 0.00000 0.00608 0.00610 -2.17072 D14 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D15 2.01646 0.00017 0.00000 0.00170 0.00172 2.01817 D16 2.09001 0.00050 0.00000 0.00436 0.00436 2.09437 D17 -2.01625 -0.00017 0.00000 -0.00174 -0.00176 -2.01801 D18 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D19 -1.16207 0.00176 0.00000 0.04230 0.04235 -1.11973 D20 1.12450 0.00043 0.00000 0.00446 0.00447 1.12897 D21 3.13293 0.00020 0.00000 0.01037 0.01025 -3.14001 D22 0.87769 0.00164 0.00000 0.04676 0.04677 0.92446 D23 -3.11892 0.00031 0.00000 0.00891 0.00889 -3.11003 D24 -1.11049 0.00007 0.00000 0.01483 0.01467 -1.09582 D25 3.00093 0.00161 0.00000 0.04059 0.04058 3.04151 D26 -0.99568 0.00028 0.00000 0.00274 0.00270 -0.99298 D27 1.01275 0.00004 0.00000 0.00866 0.00848 1.02123 D28 -0.60026 -0.00134 0.00000 0.01198 0.01197 -0.58829 D29 2.76068 -0.00062 0.00000 0.04244 0.04245 2.80313 D30 1.14263 -0.00029 0.00000 0.00344 0.00335 1.14598 D31 -1.77962 0.00043 0.00000 0.03390 0.03383 -1.74578 D32 2.96072 0.00040 0.00000 0.01789 0.01782 2.97854 D33 0.03847 0.00112 0.00000 0.04835 0.04830 0.08677 D34 1.20477 0.00033 0.00000 0.01012 0.01007 1.21484 D35 -0.97522 0.00039 0.00000 0.01208 0.01205 -0.96317 D36 -2.97649 0.00052 0.00000 0.01309 0.01306 -2.96343 D37 2.97558 0.00053 0.00000 0.02109 0.02108 2.99667 D38 0.79559 0.00059 0.00000 0.02305 0.02307 0.81866 D39 -1.20568 0.00072 0.00000 0.02406 0.02407 -1.18160 D40 -0.56972 -0.00117 0.00000 0.01224 0.01222 -0.55750 D41 -2.74971 -0.00111 0.00000 0.01420 0.01420 -2.73550 D42 1.53221 -0.00098 0.00000 0.01522 0.01521 1.54742 D43 -1.12454 -0.00043 0.00000 -0.00446 -0.00447 -1.12902 D44 1.16203 -0.00176 0.00000 -0.04231 -0.04235 1.11968 D45 -3.13297 -0.00020 0.00000 -0.01038 -0.01026 3.13996 D46 3.11887 -0.00031 0.00000 -0.00892 -0.00890 3.10997 D47 -0.87774 -0.00164 0.00000 -0.04676 -0.04678 -0.92452 D48 1.11045 -0.00007 0.00000 -0.01484 -0.01468 1.09576 D49 0.99563 -0.00027 0.00000 -0.00274 -0.00271 0.99292 D50 -3.00098 -0.00161 0.00000 -0.04059 -0.04059 -3.04157 D51 -1.01280 -0.00004 0.00000 -0.00867 -0.00849 -1.02129 D52 -2.76065 0.00062 0.00000 -0.04244 -0.04245 -2.80310 D53 0.60029 0.00134 0.00000 -0.01198 -0.01197 0.58832 D54 1.77959 -0.00043 0.00000 -0.03389 -0.03382 1.74576 D55 -1.14266 0.00029 0.00000 -0.00343 -0.00335 -1.14600 D56 -0.03850 -0.00112 0.00000 -0.04834 -0.04829 -0.08679 D57 -2.96074 -0.00040 0.00000 -0.01788 -0.01781 -2.97855 D58 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D59 -1.78019 -0.00026 0.00000 0.00925 0.00920 -1.77099 D60 1.93443 0.00208 0.00000 0.01244 0.01241 1.94684 D61 1.78025 0.00026 0.00000 -0.00929 -0.00924 1.77101 D62 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D63 -2.56855 0.00234 0.00000 0.00316 0.00317 -2.56537 D64 -1.93440 -0.00208 0.00000 -0.01242 -0.01238 -1.94678 D65 2.56856 -0.00234 0.00000 -0.00317 -0.00318 2.56538 D66 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D67 -1.90285 -0.00032 0.00000 -0.03271 -0.03269 -1.93554 D68 2.75044 -0.00275 0.00000 -0.05685 -0.05712 2.69332 D69 0.08319 0.00001 0.00000 -0.03194 -0.03183 0.05136 D70 1.90285 0.00032 0.00000 0.03270 0.03267 1.93552 D71 -0.08319 -0.00001 0.00000 0.03190 0.03179 -0.05139 D72 -2.75045 0.00275 0.00000 0.05687 0.05713 -2.69333 D73 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D74 2.92325 -0.00073 0.00000 -0.03064 -0.03070 2.89254 D75 -2.92322 0.00073 0.00000 0.03063 0.03069 -2.89253 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 -0.13266 -0.00015 0.00000 0.05046 0.05045 -0.08220 D78 1.94132 0.00148 0.00000 0.06287 0.06286 2.00418 D79 -2.19289 -0.00124 0.00000 0.02876 0.02872 -2.16417 D80 0.13266 0.00015 0.00000 -0.05044 -0.05044 0.08222 D81 -1.94132 -0.00147 0.00000 -0.06286 -0.06284 -2.00416 D82 2.19289 0.00124 0.00000 -0.02875 -0.02871 2.16418 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217488 0.001800 NO RMS Displacement 0.035030 0.001200 NO Predicted change in Energy=-9.746401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184908 -0.429863 -0.003992 2 6 0 -1.140146 -1.016611 0.922453 3 6 0 -1.140067 1.714649 0.922489 4 6 0 -2.184902 1.127984 -0.003928 5 1 0 -2.056647 -0.824191 -1.020992 6 1 0 -3.170053 -0.788756 0.324468 7 1 0 -2.056718 1.522392 -1.020906 8 1 0 -3.170017 1.486858 0.324644 9 6 0 0.626967 -0.342016 -0.382298 10 1 0 0.264627 -0.998120 -1.160381 11 6 0 0.626961 1.040047 -0.382294 12 1 0 0.264622 1.696144 -1.160383 13 1 0 -0.997847 2.792302 0.859728 14 1 0 -0.997982 -2.094269 0.859665 15 6 0 -0.780437 1.054552 2.083931 16 1 0 -0.287781 1.595217 2.888625 17 6 0 -0.780484 -0.356562 2.083911 18 1 0 -0.287870 -0.897281 2.888596 19 8 0 1.738885 -0.800160 0.312917 20 8 0 1.738892 1.498195 0.312904 21 6 0 2.412033 0.349020 0.816328 22 1 0 2.379154 0.349024 1.913044 23 1 0 3.455513 0.349015 0.468960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559100 2.731260 0.000000 4 C 1.557847 2.559098 1.514630 0.000000 5 H 1.098286 2.157308 3.326100 2.204961 0.000000 6 H 1.098728 2.128386 3.278035 2.179968 1.746766 7 H 2.204959 3.326152 2.157312 1.098286 2.346583 8 H 2.179968 3.277973 2.128380 1.098728 2.896770 9 C 2.838569 2.297857 3.009112 3.195414 2.800394 10 H 2.767738 2.512355 3.697382 3.443529 2.331951 11 C 3.195364 3.009132 2.297811 2.838567 3.329424 12 H 3.443449 3.697380 2.512340 2.767736 3.429257 13 H 3.540829 3.812086 1.088807 2.219224 4.211553 14 H 2.219222 1.088807 3.812085 3.540832 2.504144 15 C 2.921549 2.401694 1.383477 2.517353 3.846937 16 H 4.008401 3.378462 2.146241 3.490593 4.926208 17 C 2.517364 1.383476 2.401691 2.921531 3.389349 18 H 3.490602 2.146236 3.378461 4.008382 4.291711 19 O 3.953947 2.950797 3.870944 4.383404 4.023176 20 O 4.383382 3.871002 2.950738 3.953934 4.645306 21 C 4.734073 3.807123 3.807051 4.734070 4.972049 22 H 5.011223 3.902781 3.902698 5.011204 5.446221 23 H 5.713553 4.815670 4.815600 5.713554 5.829260 6 7 8 9 10 6 H 0.000000 7 H 2.896714 0.000000 8 H 2.275614 1.746769 0.000000 9 C 3.887990 3.329565 4.273364 0.000000 10 H 3.747752 3.429443 4.491903 1.080359 0.000000 11 C 4.273330 2.800467 3.887986 1.382063 2.211522 12 H 4.491827 2.332009 3.747780 2.211517 2.694264 13 H 4.222435 2.504128 2.590139 3.742540 4.476827 14 H 2.590115 4.211616 4.222375 2.693200 2.622272 15 C 3.493388 3.389362 2.998678 3.164408 3.978841 16 H 4.534945 4.291721 3.859148 3.910061 4.839938 17 C 2.998745 3.846964 3.493292 2.839599 3.468326 18 H 3.859211 4.926241 4.534836 3.441511 4.087742 19 O 4.908965 4.645421 5.415524 1.389093 2.093616 20 O 5.415535 4.023219 4.908936 2.259659 3.252016 21 C 5.718055 4.972119 5.718017 2.258472 3.214578 22 H 5.883181 5.446266 5.883109 2.969224 3.966353 23 H 6.724101 5.829340 6.724073 3.033618 3.827698 11 12 13 14 15 11 C 0.000000 12 H 1.080359 0.000000 13 H 2.693142 2.622259 0.000000 14 H 3.742571 4.476829 4.886571 0.000000 15 C 2.839585 3.468337 2.136753 3.385443 0.000000 16 H 3.441493 4.087763 2.460413 4.270056 1.087457 17 C 3.164425 3.978856 3.385442 2.136752 1.411115 18 H 3.910099 4.839973 4.270059 2.460406 2.167894 19 O 2.259658 3.252015 4.549119 3.076376 3.594917 20 O 1.389097 2.093617 3.076276 4.549200 3.111330 21 C 2.258473 3.214577 4.195092 4.195205 3.506631 22 H 2.969221 3.966351 4.299212 4.299341 3.241911 23 H 3.033623 3.827702 5.094583 5.094694 4.587940 16 17 18 19 20 16 H 0.000000 17 C 2.167894 0.000000 18 H 2.492499 1.087457 0.000000 19 O 4.059492 3.111336 3.278915 0.000000 20 O 3.278895 3.594975 4.059588 2.298354 0.000000 21 C 3.624420 3.506676 3.624505 1.423786 1.423783 22 H 3.101177 3.241968 3.101289 2.071467 2.071468 23 H 4.628180 4.587982 4.628262 2.071658 2.071655 21 22 23 21 C 0.000000 22 H 1.097209 0.000000 23 H 1.099779 1.801091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082512 0.778883 -0.676267 2 6 0 1.079792 1.365636 0.295522 3 6 0 1.079717 -1.365624 0.295579 4 6 0 2.082510 -0.778965 -0.676193 5 1 0 1.909350 1.173204 -1.686593 6 1 0 3.081234 1.137779 -0.391747 7 1 0 1.909427 -1.173379 -1.686495 8 1 0 3.081207 -1.137836 -0.391555 9 6 0 -0.743355 0.691031 -0.929709 10 1 0 -0.415820 1.347130 -1.723075 11 6 0 -0.743346 -0.691032 -0.929695 12 1 0 -0.415812 -1.347134 -1.723060 13 1 0 0.934859 -2.443278 0.239183 14 1 0 0.934986 2.443294 0.239083 15 6 0 0.771861 -0.705520 1.471800 16 1 0 0.315315 -1.246180 2.297521 17 6 0 0.771905 0.705595 1.471769 18 1 0 0.315400 1.246319 2.297471 19 8 0 -1.823402 1.149179 -0.185949 20 8 0 -1.823408 -1.149175 -0.185947 21 6 0 -2.473602 0.000002 0.346779 22 1 0 -2.392199 0.000006 1.440964 23 1 0 -3.531438 0.000004 0.045951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282014 1.0116613 0.9431985 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1572563521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000003 -0.008544 0.000000 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149159 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000501634 -0.000109488 0.000202477 2 6 0.000536795 0.000003301 -0.000934746 3 6 0.000536414 -0.000003301 -0.000934402 4 6 -0.000501613 0.000109470 0.000202523 5 1 0.000090543 0.000019466 0.000022732 6 1 -0.000050036 -0.000021816 -0.000074980 7 1 0.000090718 -0.000019526 0.000022735 8 1 -0.000050095 0.000021878 -0.000075122 9 6 -0.000667389 -0.001226079 0.000489040 10 1 0.000239780 0.000255066 -0.000524418 11 6 -0.000667040 0.001225889 0.000489089 12 1 0.000239870 -0.000255088 -0.000524505 13 1 -0.000220320 0.000046358 0.000261109 14 1 -0.000220301 -0.000046360 0.000261037 15 6 -0.000393720 -0.000459108 0.000594462 16 1 -0.000031294 -0.000000566 0.000052870 17 6 -0.000393570 0.000459132 0.000594618 18 1 -0.000031245 0.000000583 0.000052861 19 8 0.000623206 0.000157337 0.000094730 20 8 0.000623476 -0.000157021 0.000094671 21 6 0.000492381 -0.000000098 0.000082414 22 1 0.000191645 -0.000000026 -0.000208408 23 1 0.000063429 -0.000000003 -0.000240789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226079 RMS 0.000400309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851160 RMS 0.000235575 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41536 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 0.56209 0.56207 0.17461 -0.17460 -0.15434 D68 R15 D53 D28 D3 1 0.15433 -0.12449 -0.11763 0.11763 -0.11193 RFO step: Lambda0=7.333638325D-06 Lambda=-1.89297691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395151 RMS(Int)= 0.00047449 Iteration 2 RMS(Cart)= 0.00056874 RMS(Int)= 0.00011874 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R2 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R3 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R4 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R5 4.34232 0.00050 0.00000 0.02121 0.02120 4.36352 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R8 2.86224 0.00019 0.00000 0.00063 0.00066 2.86289 R9 4.34223 0.00051 0.00000 0.02146 0.02145 4.36368 R10 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R11 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R14 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R15 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R16 2.62501 0.00072 0.00000 0.00076 0.00077 2.62577 R17 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R18 2.62501 0.00072 0.00000 0.00073 0.00074 2.62575 R19 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R20 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R21 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R22 2.69056 0.00007 0.00000 -0.00003 -0.00004 2.69052 R23 2.69056 0.00008 0.00000 -0.00001 -0.00003 2.69053 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R25 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 A1 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A2 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A3 1.88502 0.00007 0.00000 0.00081 0.00081 1.88584 A4 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A5 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A6 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A7 1.64027 -0.00002 0.00000 -0.00098 -0.00102 1.63925 A8 2.02440 0.00000 0.00000 -0.00024 -0.00021 2.02420 A9 2.10367 -0.00013 0.00000 0.00021 0.00020 2.10387 A10 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A11 1.70793 0.00034 0.00000 -0.00022 -0.00019 1.70774 A12 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A13 1.64030 -0.00002 0.00000 -0.00104 -0.00108 1.63922 A14 2.02441 0.00000 0.00000 -0.00023 -0.00020 2.02420 A15 2.10365 -0.00013 0.00000 0.00025 0.00024 2.10389 A16 1.72885 -0.00001 0.00000 0.00569 0.00570 1.73455 A17 1.70795 0.00034 0.00000 -0.00028 -0.00025 1.70770 A18 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A19 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A20 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A21 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A22 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A23 1.88501 0.00007 0.00000 0.00083 0.00083 1.88584 A24 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A25 1.54352 -0.00001 0.00000 0.00367 0.00364 1.54716 A26 1.86876 -0.00012 0.00000 -0.00112 -0.00112 1.86764 A27 1.80757 0.00078 0.00000 0.00152 0.00164 1.80922 A28 2.22346 -0.00006 0.00000 -0.00602 -0.00596 2.21750 A29 2.01376 0.00004 0.00000 0.00357 0.00368 2.01744 A30 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90698 A31 1.86878 -0.00012 0.00000 -0.00119 -0.00118 1.86760 A32 1.54355 -0.00001 0.00000 0.00359 0.00356 1.54711 A33 1.80755 0.00078 0.00000 0.00153 0.00165 1.80920 A34 2.22345 -0.00006 0.00000 -0.00598 -0.00592 2.21753 A35 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A36 2.01376 0.00004 0.00000 0.00359 0.00370 2.01745 A37 2.09643 0.00003 0.00000 0.00034 0.00033 2.09677 A38 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A39 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A40 2.06816 0.00000 0.00000 0.00064 0.00066 2.06883 A41 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A42 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91691 0.00009 0.00000 -0.00179 -0.00163 1.91529 A47 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A48 1.91692 0.00009 0.00000 -0.00181 -0.00164 1.91528 A49 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.21491 -0.00014 0.00000 -0.00160 -0.00162 -1.21653 D2 -2.99674 -0.00011 0.00000 -0.00746 -0.00747 -3.00421 D3 0.55738 0.00022 0.00000 -0.00242 -0.00243 0.55495 D4 0.96310 -0.00016 0.00000 -0.00372 -0.00373 0.95937 D5 -0.81874 -0.00014 0.00000 -0.00958 -0.00958 -0.82832 D6 2.73539 0.00020 0.00000 -0.00454 -0.00454 2.73085 D7 2.96336 -0.00016 0.00000 -0.00402 -0.00402 2.95933 D8 1.18152 -0.00013 0.00000 -0.00987 -0.00987 1.17165 D9 -1.54754 0.00020 0.00000 -0.00484 -0.00484 -1.55237 D10 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D11 2.17088 -0.00007 0.00000 -0.00243 -0.00242 2.16845 D12 -2.09421 -0.00007 0.00000 -0.00232 -0.00231 -2.09653 D13 -2.17072 0.00007 0.00000 0.00216 0.00215 -2.16857 D14 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D15 2.01817 0.00000 0.00000 -0.00003 -0.00003 2.01815 D16 2.09437 0.00007 0.00000 0.00204 0.00203 2.09640 D17 -2.01801 0.00000 0.00000 -0.00026 -0.00026 -2.01827 D18 0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00007 D19 -1.11973 0.00012 0.00000 0.00551 0.00548 -1.11424 D20 1.12897 0.00003 0.00000 0.00021 0.00024 1.12920 D21 -3.14001 0.00001 0.00000 0.00076 0.00061 -3.13940 D22 0.92446 0.00012 0.00000 0.00597 0.00596 0.93043 D23 -3.11003 0.00003 0.00000 0.00067 0.00072 -3.10931 D24 -1.09582 0.00001 0.00000 0.00121 0.00109 -1.09473 D25 3.04151 0.00020 0.00000 0.00553 0.00552 3.04703 D26 -0.99298 0.00011 0.00000 0.00023 0.00027 -0.99271 D27 1.02123 0.00009 0.00000 0.00078 0.00064 1.02187 D28 -0.58829 -0.00023 0.00000 0.00255 0.00255 -0.58574 D29 2.80313 -0.00020 0.00000 0.00021 0.00023 2.80336 D30 1.14598 -0.00008 0.00000 0.00131 0.00127 1.14725 D31 -1.74578 -0.00005 0.00000 -0.00103 -0.00105 -1.74683 D32 2.97854 0.00011 0.00000 0.00737 0.00735 2.98589 D33 0.08677 0.00014 0.00000 0.00503 0.00503 0.09180 D34 1.21484 0.00014 0.00000 0.00172 0.00173 1.21657 D35 -0.96317 0.00016 0.00000 0.00383 0.00384 -0.95933 D36 -2.96343 0.00016 0.00000 0.00414 0.00414 -2.95929 D37 2.99667 0.00011 0.00000 0.00755 0.00756 3.00423 D38 0.81866 0.00014 0.00000 0.00967 0.00967 0.82833 D39 -1.18160 0.00013 0.00000 0.00997 0.00997 -1.17163 D40 -0.55750 -0.00022 0.00000 0.00264 0.00265 -0.55485 D41 -2.73550 -0.00020 0.00000 0.00476 0.00476 -2.73075 D42 1.54742 -0.00020 0.00000 0.00506 0.00506 1.55247 D43 -1.12902 -0.00003 0.00000 -0.00013 -0.00016 -1.12918 D44 1.11968 -0.00012 0.00000 -0.00543 -0.00541 1.11427 D45 3.13996 -0.00001 0.00000 -0.00068 -0.00053 3.13943 D46 3.10997 -0.00003 0.00000 -0.00058 -0.00064 3.10934 D47 -0.92452 -0.00012 0.00000 -0.00588 -0.00588 -0.93040 D48 1.09576 -0.00001 0.00000 -0.00113 -0.00100 1.09477 D49 0.99292 -0.00011 0.00000 -0.00014 -0.00018 0.99274 D50 -3.04157 -0.00020 0.00000 -0.00544 -0.00542 -3.04699 D51 -1.02129 -0.00009 0.00000 -0.00069 -0.00054 -1.02183 D52 -2.80310 0.00020 0.00000 -0.00028 -0.00029 -2.80340 D53 0.58832 0.00023 0.00000 -0.00263 -0.00263 0.58569 D54 1.74576 0.00005 0.00000 0.00107 0.00109 1.74685 D55 -1.14600 0.00008 0.00000 -0.00128 -0.00125 -1.14725 D56 -0.08679 -0.00014 0.00000 -0.00497 -0.00497 -0.09176 D57 -2.97855 -0.00011 0.00000 -0.00732 -0.00730 -2.98586 D58 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D59 -1.77099 0.00014 0.00000 -0.00108 -0.00107 -1.77206 D60 1.94684 0.00071 0.00000 0.00127 0.00131 1.94815 D61 1.77101 -0.00014 0.00000 0.00111 0.00110 1.77211 D62 -0.00001 0.00000 0.00000 0.00009 0.00009 0.00007 D63 -2.56537 0.00058 0.00000 0.00243 0.00247 -2.56291 D64 -1.94678 -0.00071 0.00000 -0.00139 -0.00144 -1.94821 D65 2.56538 -0.00058 0.00000 -0.00242 -0.00245 2.56293 D66 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D67 -1.93554 -0.00018 0.00000 -0.04146 -0.04144 -1.97698 D68 2.69332 -0.00058 0.00000 -0.04742 -0.04747 2.64585 D69 0.05136 -0.00006 0.00000 -0.04188 -0.04188 0.00948 D70 1.93552 0.00018 0.00000 0.04151 0.04149 1.97701 D71 -0.05139 0.00006 0.00000 0.04199 0.04199 -0.00940 D72 -2.69333 0.00058 0.00000 0.04738 0.04744 -2.64589 D73 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D74 2.89254 -0.00002 0.00000 0.00246 0.00244 2.89499 D75 -2.89253 0.00002 0.00000 -0.00246 -0.00244 -2.89497 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -0.08220 0.00009 0.00000 0.06709 0.06708 -0.01512 D78 2.00418 0.00016 0.00000 0.06481 0.06471 2.06889 D79 -2.16417 0.00022 0.00000 0.06454 0.06463 -2.09954 D80 0.08222 -0.00009 0.00000 -0.06713 -0.06712 0.01509 D81 -2.00416 -0.00016 0.00000 -0.06486 -0.06476 -2.06893 D82 2.16418 -0.00022 0.00000 -0.06458 -0.06467 2.09951 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178860 0.001800 NO RMS Displacement 0.023909 0.001200 NO Predicted change in Energy=-9.473092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189014 -0.430062 -0.008740 2 6 0 -1.153734 -1.017500 0.928428 3 6 0 -1.153764 1.715572 0.928496 4 6 0 -2.188999 1.128164 -0.008734 5 1 0 -2.047972 -0.823361 -1.024476 6 1 0 -3.177785 -0.790275 0.307373 7 1 0 -2.047889 1.521471 -1.024459 8 1 0 -3.177785 1.488392 0.307317 9 6 0 0.633929 -0.342122 -0.367708 10 1 0 0.277455 -0.993359 -1.153203 11 6 0 0.633971 1.040190 -0.367687 12 1 0 0.277490 1.691498 -1.153116 13 1 0 -1.016586 2.794292 0.871872 14 1 0 -1.016573 -2.096220 0.871770 15 6 0 -0.803559 1.054756 2.092160 16 1 0 -0.319199 1.594986 2.902172 17 6 0 -0.803552 -0.356734 2.092133 18 1 0 -0.319190 -0.896993 2.902125 19 8 0 1.741036 -0.800544 0.335764 20 8 0 1.741058 1.498538 0.335842 21 6 0 2.443067 0.348970 0.797138 22 1 0 2.473802 0.348939 1.893764 23 1 0 3.465584 0.348973 0.389258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514982 0.000000 3 C 2.560059 2.733072 0.000000 4 C 1.558226 2.560062 1.514978 0.000000 5 H 1.098316 2.156660 3.325641 2.204557 0.000000 6 H 1.098794 2.129348 3.280507 2.181291 1.746824 7 H 2.204560 3.325605 2.156656 1.098316 2.344833 8 H 2.181290 3.280557 2.129351 1.098795 2.897301 9 C 2.847033 2.309077 3.018293 3.203049 2.802771 10 H 2.776791 2.526276 3.704074 3.448777 2.335183 11 C 3.203081 3.018259 2.309161 2.847059 3.331218 12 H 3.448805 3.704037 2.526297 2.776782 3.427657 13 H 3.542107 3.814677 1.088880 2.219459 4.212755 14 H 2.219459 1.088881 3.814682 3.542107 2.505933 15 C 2.921977 2.402319 1.383270 2.517655 3.845687 16 H 4.008795 3.378935 2.146261 3.491053 4.925000 17 C 2.517648 1.383275 2.402322 2.921991 3.388152 18 H 3.491046 2.146269 3.378938 4.008809 4.290956 19 O 3.962478 2.962771 3.880984 4.391328 4.025835 20 O 4.391321 3.880905 2.962826 3.962481 4.647411 21 C 4.765764 3.849864 3.849942 4.765775 4.986188 22 H 5.095902 3.994752 3.994830 5.095920 5.507890 23 H 5.721868 4.847272 4.847344 5.721874 5.811395 6 7 8 9 10 6 H 0.000000 7 H 2.897346 0.000000 8 H 2.278667 1.746821 0.000000 9 C 3.896888 3.331133 4.282009 0.000000 10 H 3.756755 3.427560 4.497876 1.080826 0.000000 11 C 4.282031 2.802740 3.896921 1.382312 2.208950 12 H 4.497905 2.335133 3.756732 2.208965 2.684857 13 H 4.223572 2.505938 2.587446 3.754710 4.485729 14 H 2.587445 4.212717 4.223611 2.708749 2.644112 15 C 3.496649 3.388140 3.001775 3.173104 3.986947 16 H 4.538058 4.290944 3.862144 3.918285 4.847844 17 C 3.001718 3.845670 3.496719 2.849102 3.479378 18 H 3.862084 4.924980 4.538134 3.450815 4.100117 19 O 4.918913 4.647355 5.425388 1.389499 2.096728 20 O 5.425356 4.025800 4.918936 2.260254 3.250990 21 C 5.756017 4.986147 5.756056 2.259968 3.208669 22 H 5.979538 5.507862 5.979599 2.996157 3.988698 23 H 6.740841 5.811345 6.740871 3.011458 3.787507 11 12 13 14 15 11 C 0.000000 12 H 1.080824 0.000000 13 H 2.708822 2.644118 0.000000 14 H 3.754679 4.485707 4.890512 0.000000 15 C 2.849131 3.479357 2.135525 3.385761 0.000000 16 H 3.450842 4.100087 2.459025 4.270114 1.087462 17 C 3.173103 3.986922 3.385762 2.135527 1.411490 18 H 3.918273 4.847814 4.270114 2.459031 2.167944 19 O 2.260251 3.251000 4.562317 3.093620 3.605832 20 O 1.389488 2.096727 3.093689 4.562240 3.123567 21 C 2.259963 3.208676 4.237261 4.237173 3.565922 22 H 2.996159 3.988701 4.382559 4.382464 3.358368 23 H 3.011441 3.787511 5.128581 5.128500 4.650117 16 17 18 19 20 16 H 0.000000 17 C 2.167942 0.000000 18 H 2.491979 1.087462 0.000000 19 O 4.070576 3.123576 3.292422 0.000000 20 O 3.292417 3.605778 4.070503 2.299082 0.000000 21 C 3.689693 3.565889 3.689642 1.423762 1.423768 22 H 3.220307 3.358329 3.220240 2.070175 2.070172 23 H 4.710824 4.650089 4.710780 2.073238 2.073244 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.100866 1.801990 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083250 0.779157 -0.689827 2 6 0 1.091924 1.366529 0.293758 3 6 0 1.092014 -1.366542 0.293699 4 6 0 2.083267 -0.779069 -0.689893 5 1 0 1.895869 1.172499 -1.698028 6 1 0 3.085442 1.139379 -0.419273 7 1 0 1.895835 -1.172334 -1.698114 8 1 0 3.085486 -1.139289 -0.419434 9 6 0 -0.753160 0.691169 -0.919252 10 1 0 -0.433016 1.342449 -1.720206 11 6 0 -0.753173 -0.691142 -0.919292 12 1 0 -0.432991 -1.342407 -1.720241 13 1 0 0.952411 -2.445263 0.243362 14 1 0 0.952293 2.445249 0.243485 15 6 0 0.795409 -0.705786 1.472199 16 1 0 0.348631 -1.246064 2.303501 17 6 0 0.795372 0.705704 1.472237 18 1 0 0.348569 1.245915 2.303569 19 8 0 -1.826927 1.149535 -0.165838 20 8 0 -1.826899 -1.149547 -0.165863 21 6 0 -2.507089 -0.000016 0.327124 22 1 0 -2.487612 -0.000035 1.424008 23 1 0 -3.547198 -0.000024 -0.033540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294068 1.0021312 0.9342835 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8478746179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000024 -0.002196 -0.000009 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276779 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000069983 0.000079645 -0.000036076 2 6 -0.000054396 -0.000022782 0.000091287 3 6 -0.000052356 0.000023642 0.000089340 4 6 0.000068330 -0.000080031 -0.000035932 5 1 -0.000024753 0.000015216 0.000009617 6 1 0.000041809 0.000015362 0.000016466 7 1 -0.000024756 -0.000015268 0.000009721 8 1 0.000041978 -0.000015320 0.000016413 9 6 0.000094514 0.000198039 -0.000089268 10 1 -0.000048628 -0.000072486 0.000105156 11 6 0.000090131 -0.000198124 -0.000086280 12 1 -0.000047982 0.000072330 0.000104387 13 1 0.000002150 -0.000012657 -0.000034282 14 1 0.000002932 0.000012826 -0.000034783 15 6 -0.000114241 0.000066264 -0.000097909 16 1 0.000005339 0.000016009 -0.000026617 17 6 -0.000113871 -0.000066799 -0.000099543 18 1 0.000005698 -0.000015940 -0.000026741 19 8 -0.000056594 0.000158389 0.000188529 20 8 -0.000053360 -0.000158992 0.000188050 21 6 0.000012861 0.000000637 0.000305711 22 1 0.000162831 -0.000000046 -0.000376440 23 1 -0.000007621 0.000000088 -0.000180808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376440 RMS 0.000099524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371331 RMS 0.000069757 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41534 0.41724 0.43839 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 0.56185 0.56183 0.17438 -0.17438 -0.15274 D68 R15 D53 D28 D3 1 0.15274 -0.12459 -0.11761 0.11761 -0.11189 RFO step: Lambda0=2.230774919D-07 Lambda=-1.56431021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941149 RMS(Int)= 0.00175857 Iteration 2 RMS(Cart)= 0.00212053 RMS(Int)= 0.00049843 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86290 -0.00005 0.00000 -0.00018 -0.00006 2.86284 R2 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R3 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 R4 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R5 4.36352 0.00002 0.00000 -0.00212 -0.00216 4.36136 R6 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R7 2.61401 -0.00015 0.00000 -0.00006 -0.00013 2.61388 R8 2.86289 -0.00005 0.00000 -0.00010 0.00001 2.86291 R9 4.36368 0.00002 0.00000 -0.00392 -0.00396 4.35973 R10 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R11 2.61400 -0.00015 0.00000 0.00005 -0.00003 2.61397 R12 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07559 R13 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R14 2.04247 -0.00002 0.00000 0.00053 0.00053 2.04300 R15 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R16 2.62577 0.00005 0.00000 -0.00009 -0.00005 2.62572 R17 2.04246 -0.00002 0.00000 0.00057 0.00057 2.04303 R18 2.62575 0.00005 0.00000 0.00014 0.00018 2.62593 R19 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R20 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R21 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R22 2.69052 -0.00011 0.00000 -0.00265 -0.00274 2.68778 R23 2.69053 -0.00012 0.00000 -0.00278 -0.00286 2.68767 R24 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R25 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 A1 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A2 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A3 1.88584 -0.00003 0.00000 0.00008 0.00009 1.88593 A4 1.93702 -0.00001 0.00000 -0.00004 0.00000 1.93702 A5 1.90481 0.00000 0.00000 0.00029 0.00028 1.90509 A6 1.83820 0.00001 0.00000 -0.00012 -0.00013 1.83807 A7 1.63925 -0.00007 0.00000 0.00198 0.00181 1.64106 A8 2.02420 0.00000 0.00000 -0.00089 -0.00074 2.02346 A9 2.10387 -0.00002 0.00000 0.00080 0.00077 2.10464 A10 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A11 1.70774 0.00006 0.00000 -0.00318 -0.00305 1.70469 A12 2.07729 0.00002 0.00000 -0.00006 -0.00016 2.07712 A13 1.63922 -0.00007 0.00000 0.00237 0.00220 1.64142 A14 2.02420 0.00000 0.00000 -0.00094 -0.00080 2.02341 A15 2.10389 -0.00002 0.00000 0.00057 0.00054 2.10443 A16 1.73455 0.00000 0.00000 0.00169 0.00172 1.73627 A17 1.70770 0.00006 0.00000 -0.00275 -0.00263 1.70507 A18 2.07729 0.00002 0.00000 -0.00012 -0.00022 2.07707 A19 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A20 1.93703 -0.00001 0.00000 -0.00007 -0.00003 1.93699 A21 1.90480 0.00000 0.00000 0.00033 0.00031 1.90511 A22 1.92355 0.00002 0.00000 -0.00020 -0.00018 1.92336 A23 1.88584 -0.00003 0.00000 -0.00001 0.00001 1.88585 A24 1.83819 0.00001 0.00000 -0.00006 -0.00006 1.83813 A25 1.54716 -0.00014 0.00000 -0.00131 -0.00142 1.54575 A26 1.86764 0.00000 0.00000 -0.00013 -0.00011 1.86753 A27 1.80922 0.00017 0.00000 -0.00684 -0.00631 1.80291 A28 2.21750 0.00009 0.00000 0.00102 0.00126 2.21875 A29 2.01744 -0.00004 0.00000 0.00414 0.00461 2.02205 A30 1.90698 -0.00006 0.00000 -0.00064 -0.00154 1.90544 A31 1.86760 0.00000 0.00000 0.00033 0.00035 1.86795 A32 1.54711 -0.00014 0.00000 -0.00068 -0.00080 1.54631 A33 1.80920 0.00017 0.00000 -0.00678 -0.00625 1.80296 A34 2.21753 0.00009 0.00000 0.00069 0.00093 2.21845 A35 1.90699 -0.00006 0.00000 -0.00080 -0.00168 1.90531 A36 2.01745 -0.00004 0.00000 0.00397 0.00443 2.02189 A37 2.09677 -0.00003 0.00000 0.00042 0.00038 2.09715 A38 2.06884 0.00000 0.00000 -0.00022 -0.00014 2.06870 A39 2.09070 0.00002 0.00000 0.00049 0.00043 2.09113 A40 2.06883 0.00000 0.00000 -0.00010 -0.00002 2.06881 A41 2.09677 -0.00003 0.00000 0.00037 0.00033 2.09710 A42 2.09070 0.00002 0.00000 0.00046 0.00040 2.09110 A43 1.86561 0.00011 0.00000 0.00169 -0.00176 1.86386 A44 1.86561 0.00011 0.00000 0.00171 -0.00172 1.86389 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A46 1.91529 0.00006 0.00000 -0.00205 -0.00134 1.91394 A47 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91821 A48 1.91528 0.00006 0.00000 -0.00192 -0.00122 1.91406 A49 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -1.21653 -0.00003 0.00000 0.00090 0.00084 -1.21569 D2 -3.00421 0.00001 0.00000 -0.00186 -0.00190 -3.00611 D3 0.55495 0.00000 0.00000 -0.00147 -0.00150 0.55346 D4 0.95937 -0.00002 0.00000 0.00069 0.00066 0.96002 D5 -0.82832 0.00002 0.00000 -0.00207 -0.00208 -0.83040 D6 2.73085 0.00001 0.00000 -0.00168 -0.00168 2.72917 D7 2.95933 -0.00001 0.00000 0.00048 0.00045 2.95978 D8 1.17165 0.00002 0.00000 -0.00229 -0.00229 1.16936 D9 -1.55237 0.00001 0.00000 -0.00189 -0.00188 -1.55426 D10 -0.00006 0.00000 0.00000 0.00069 0.00069 0.00063 D11 2.16845 0.00003 0.00000 0.00038 0.00040 2.16885 D12 -2.09653 0.00002 0.00000 0.00047 0.00049 -2.09604 D13 -2.16857 -0.00003 0.00000 0.00100 0.00098 -2.16759 D14 -0.00006 0.00000 0.00000 0.00069 0.00069 0.00063 D15 2.01815 0.00000 0.00000 0.00077 0.00078 2.01893 D16 2.09640 -0.00002 0.00000 0.00099 0.00097 2.09737 D17 -2.01827 0.00000 0.00000 0.00069 0.00068 -2.01759 D18 -0.00007 0.00000 0.00000 0.00077 0.00077 0.00070 D19 -1.11424 -0.00003 0.00000 -0.00160 -0.00172 -1.11596 D20 1.12920 0.00001 0.00000 -0.00103 -0.00092 1.12828 D21 -3.13940 0.00003 0.00000 -0.00491 -0.00554 3.13824 D22 0.93043 -0.00004 0.00000 -0.00180 -0.00179 0.92864 D23 -3.10931 0.00000 0.00000 -0.00123 -0.00100 -3.11031 D24 -1.09473 0.00002 0.00000 -0.00511 -0.00562 -1.10035 D25 3.04703 -0.00001 0.00000 -0.00230 -0.00236 3.04467 D26 -0.99271 0.00003 0.00000 -0.00173 -0.00157 -0.99428 D27 1.02187 0.00005 0.00000 -0.00561 -0.00619 1.01568 D28 -0.58574 0.00000 0.00000 0.00129 0.00128 -0.58446 D29 2.80336 0.00002 0.00000 -0.00204 -0.00200 2.80136 D30 1.14725 -0.00004 0.00000 0.00185 0.00171 1.14896 D31 -1.74683 -0.00003 0.00000 -0.00148 -0.00157 -1.74840 D32 2.98589 0.00000 0.00000 0.00188 0.00182 2.98771 D33 0.09180 0.00001 0.00000 -0.00145 -0.00146 0.09035 D34 1.21657 0.00003 0.00000 -0.00138 -0.00132 1.21525 D35 -0.95933 0.00002 0.00000 -0.00114 -0.00111 -0.96044 D36 -2.95929 0.00001 0.00000 -0.00097 -0.00094 -2.96023 D37 3.00423 -0.00001 0.00000 0.00157 0.00161 3.00584 D38 0.82833 -0.00002 0.00000 0.00181 0.00182 0.83015 D39 -1.17163 -0.00002 0.00000 0.00198 0.00198 -1.16965 D40 -0.55485 0.00000 0.00000 0.00029 0.00032 -0.55453 D41 -2.73075 -0.00001 0.00000 0.00053 0.00053 -2.73022 D42 1.55247 -0.00001 0.00000 0.00070 0.00070 1.55317 D43 -1.12918 -0.00001 0.00000 0.00065 0.00054 -1.12864 D44 1.11427 0.00003 0.00000 0.00119 0.00131 1.11558 D45 3.13943 -0.00003 0.00000 0.00449 0.00511 -3.13864 D46 3.10934 0.00000 0.00000 0.00082 0.00059 3.10993 D47 -0.93040 0.00004 0.00000 0.00136 0.00135 -0.92904 D48 1.09477 -0.00002 0.00000 0.00465 0.00516 1.09992 D49 0.99274 -0.00003 0.00000 0.00126 0.00110 0.99384 D50 -3.04699 0.00001 0.00000 0.00180 0.00187 -3.04513 D51 -1.02183 -0.00005 0.00000 0.00510 0.00567 -1.01616 D52 -2.80340 -0.00002 0.00000 0.00246 0.00242 -2.80097 D53 0.58569 0.00000 0.00000 -0.00071 -0.00070 0.58499 D54 1.74685 0.00003 0.00000 0.00123 0.00132 1.74817 D55 -1.14725 0.00004 0.00000 -0.00195 -0.00181 -1.14905 D56 -0.09176 -0.00001 0.00000 0.00096 0.00097 -0.09079 D57 -2.98586 0.00000 0.00000 -0.00222 -0.00216 -2.98801 D58 -0.00002 0.00000 0.00000 0.00027 0.00027 0.00025 D59 -1.77206 0.00014 0.00000 0.00060 0.00062 -1.77144 D60 1.94815 0.00018 0.00000 -0.00779 -0.00756 1.94058 D61 1.77211 -0.00014 0.00000 -0.00111 -0.00112 1.77099 D62 0.00007 0.00000 0.00000 -0.00078 -0.00078 -0.00071 D63 -2.56291 0.00003 0.00000 -0.00917 -0.00896 -2.57187 D64 -1.94821 -0.00018 0.00000 0.00856 0.00834 -1.93988 D65 2.56293 -0.00003 0.00000 0.00888 0.00868 2.57161 D66 -0.00005 0.00000 0.00000 0.00050 0.00050 0.00045 D67 -1.97698 -0.00013 0.00000 -0.08277 -0.08260 -2.05958 D68 2.64585 -0.00005 0.00000 -0.07902 -0.07910 2.56675 D69 0.00948 -0.00007 0.00000 -0.08653 -0.08642 -0.07695 D70 1.97701 0.00013 0.00000 0.08246 0.08230 2.05931 D71 -0.00940 0.00006 0.00000 0.08574 0.08564 0.07624 D72 -2.64589 0.00005 0.00000 0.07941 0.07949 -2.56640 D73 0.00002 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D74 2.89499 -0.00002 0.00000 0.00315 0.00310 2.89809 D75 -2.89497 0.00002 0.00000 -0.00331 -0.00326 -2.89823 D76 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -0.01512 0.00010 0.00000 0.13797 0.13787 0.12275 D78 2.06889 0.00016 0.00000 0.13479 0.13437 2.20326 D79 -2.09954 0.00019 0.00000 0.13398 0.13436 -1.96518 D80 0.01509 -0.00010 0.00000 -0.13767 -0.13758 -0.12249 D81 -2.06893 -0.00016 0.00000 -0.13442 -0.13400 -2.20292 D82 2.09951 -0.00019 0.00000 -0.13368 -0.13406 1.96545 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300832 0.001800 NO RMS Displacement 0.039297 0.001200 NO Predicted change in Energy=-9.003016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191261 -0.429871 -0.020041 2 6 0 -1.168958 -1.017401 0.931158 3 6 0 -1.168312 1.715244 0.931001 4 6 0 -2.191248 1.128041 -0.019775 5 1 0 -2.035972 -0.823017 -1.033807 6 1 0 -3.184189 -0.790398 0.282065 7 1 0 -2.036592 1.521500 -1.033510 8 1 0 -3.183941 1.488508 0.283147 9 6 0 0.638081 -0.342165 -0.335814 10 1 0 0.293430 -0.994745 -1.125846 11 6 0 0.637788 1.040136 -0.335804 12 1 0 0.293336 1.692335 -1.126263 13 1 0 -1.032095 2.794259 0.876836 14 1 0 -1.032876 -2.096427 0.876934 15 6 0 -0.832588 1.054560 2.098981 16 1 0 -0.360879 1.595033 2.916023 17 6 0 -0.832855 -0.356738 2.098981 18 1 0 -0.361338 -0.897364 2.916038 19 8 0 1.728689 -0.798289 0.394359 20 8 0 1.728670 1.496576 0.393977 21 6 0 2.479668 0.349250 0.771398 22 1 0 2.632996 0.349368 1.856337 23 1 0 3.452240 0.349178 0.251114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514950 0.000000 3 C 2.559770 2.732644 0.000000 4 C 1.557912 2.559740 1.514985 0.000000 5 H 1.098362 2.156521 3.325067 2.204313 0.000000 6 H 1.098706 2.129321 3.280720 2.181157 1.746707 7 H 2.204289 3.325466 2.156560 1.098357 2.344517 8 H 2.181173 3.280191 2.129292 1.098698 2.897473 9 C 2.848259 2.307932 3.016755 3.204136 2.805169 10 H 2.777692 2.523956 3.702884 3.450107 2.337536 11 C 3.203770 3.017114 2.307068 2.847989 3.332797 12 H 3.449740 3.703235 2.523742 2.777751 3.429463 13 H 3.541619 3.814503 1.088927 2.218970 4.212245 14 H 2.218970 1.088925 3.814460 3.541625 2.505734 15 C 2.922290 2.402077 1.383253 2.518031 3.845489 16 H 4.008866 3.378978 2.146325 3.491023 4.924841 17 C 2.518109 1.383204 2.402044 2.922144 3.388107 18 H 3.491092 2.146254 3.378949 4.008719 4.290827 19 O 3.958973 2.955084 3.872783 4.387272 4.026530 20 O 4.387308 3.873615 2.954440 3.958884 4.646677 21 C 4.801144 3.899452 3.898611 4.801034 5.002397 22 H 5.234640 4.144740 4.143887 5.234448 5.614862 23 H 5.703468 4.866772 4.865993 5.703417 5.757216 6 7 8 9 10 6 H 0.000000 7 H 2.896996 0.000000 8 H 2.278907 1.746735 0.000000 9 C 3.897748 3.333752 4.282795 0.000000 10 H 3.757367 3.430600 4.499324 1.081108 0.000000 11 C 4.282537 2.805496 3.897402 1.382301 2.209862 12 H 4.498947 2.338023 3.757583 2.209717 2.687080 13 H 4.223154 2.505664 2.586096 3.754619 4.486012 14 H 2.586065 4.212676 4.222727 2.709297 2.642710 15 C 3.497868 3.388238 3.002403 3.168901 3.983349 16 H 4.538623 4.290947 3.861743 3.914729 4.844767 17 C 3.003002 3.845681 3.497112 2.844661 3.474922 18 H 3.862350 4.925069 4.537795 3.446974 4.095733 19 O 4.914168 4.647319 5.419940 1.389471 2.099902 20 O 5.420237 4.026852 4.913868 2.258971 3.252147 21 C 5.798062 5.002846 5.797652 2.257303 3.191472 22 H 6.133273 5.615172 6.132644 3.043589 4.021644 23 H 6.733631 5.757767 6.733350 2.956676 3.698680 11 12 13 14 15 11 C 0.000000 12 H 1.081127 0.000000 13 H 2.708497 2.642615 0.000000 14 H 3.754981 4.486240 4.890686 0.000000 15 C 2.844361 3.475149 2.135414 3.385592 0.000000 16 H 3.446683 4.096040 2.459056 4.270403 1.087280 17 C 3.168947 3.983617 3.385575 2.135399 1.411298 18 H 3.914925 4.845135 4.270403 2.458996 2.167871 19 O 2.258985 3.252036 4.556437 3.089382 3.591507 20 O 1.389584 2.099914 3.088521 4.557308 3.108450 21 C 2.257376 3.191402 4.280382 4.281406 3.637441 22 H 3.043600 4.021626 4.513292 4.514395 3.544918 23 H 2.956863 3.698637 5.145796 5.146737 4.719314 16 17 18 19 20 16 H 0.000000 17 C 2.167885 0.000000 18 H 2.492397 1.087284 0.000000 19 O 4.056239 3.108410 3.276720 0.000000 20 O 3.276679 3.592106 4.057078 2.294866 0.000000 21 C 3.770954 3.637816 3.771584 1.422313 1.422253 22 H 3.411436 3.545361 3.412235 2.066947 2.066976 23 H 4.815991 4.719637 4.816541 2.075531 2.075482 21 22 23 21 C 0.000000 22 H 1.095720 0.000000 23 H 1.102992 1.802194 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083611 0.778471 -0.701186 2 6 0 1.100180 1.366395 0.289916 3 6 0 1.099221 -1.366250 0.290566 4 6 0 2.083433 -0.779441 -0.700474 5 1 0 1.888002 1.171351 -1.708053 6 1 0 3.087854 1.138960 -0.439081 7 1 0 1.888370 -1.173165 -1.707111 8 1 0 3.087392 -1.139946 -0.437338 9 6 0 -0.756095 0.691027 -0.903682 10 1 0 -0.443198 1.343342 -1.707034 11 6 0 -0.755957 -0.691274 -0.903288 12 1 0 -0.443423 -1.343738 -1.706687 13 1 0 0.960828 -2.445263 0.242193 14 1 0 0.962163 2.445423 0.240861 15 6 0 0.810487 -0.705196 1.470833 16 1 0 0.371725 -1.245381 2.306217 17 6 0 0.810913 0.706101 1.470420 18 1 0 0.372465 1.247016 2.305502 19 8 0 -1.816619 1.147492 -0.130663 20 8 0 -1.816874 -1.147374 -0.130390 21 6 0 -2.552069 0.000152 0.276396 22 1 0 -2.661943 0.000357 1.366593 23 1 0 -3.544645 0.000197 -0.204630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399427 0.9975079 0.9284153 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5646479429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000518 0.000060 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424195 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000199441 0.000073087 -0.000065878 2 6 -0.000010702 -0.000053836 0.000132928 3 6 -0.000027889 0.000047024 0.000150754 4 6 0.000213573 -0.000070617 -0.000066908 5 1 0.000008174 0.000021542 0.000006194 6 1 0.000006557 -0.000024092 0.000033026 7 1 0.000007988 -0.000021323 0.000005472 8 1 0.000005029 0.000023799 0.000033440 9 6 -0.000145224 -0.000040067 -0.000578734 10 1 -0.000190738 0.000018465 0.000078083 11 6 -0.000099259 0.000041208 -0.000600951 12 1 -0.000196995 -0.000016566 0.000085013 13 1 0.000039185 -0.000013446 -0.000014464 14 1 0.000032438 0.000011901 -0.000010220 15 6 -0.000105888 0.000189918 -0.000145598 16 1 0.000135226 -0.000004584 -0.000062148 17 6 -0.000109086 -0.000184821 -0.000129649 18 1 0.000132801 0.000004111 -0.000061478 19 8 0.000197740 -0.000465453 0.000787287 20 8 0.000163697 0.000472382 0.000788829 21 6 0.000053737 -0.000008494 0.000166026 22 1 -0.000088484 0.000001236 -0.000217093 23 1 -0.000221321 -0.000001374 -0.000313930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788829 RMS 0.000213116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448405 RMS 0.000106633 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37399 0.38794 0.39099 Eigenvalues --- 0.41532 0.41663 0.43837 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 D72 1 0.56175 0.56171 -0.17478 0.17477 -0.15237 D68 R15 D28 D53 D3 1 0.15233 -0.12435 0.11766 -0.11765 -0.11195 RFO step: Lambda0=5.523443043D-09 Lambda=-4.49812094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05899243 RMS(Int)= 0.03252276 Iteration 2 RMS(Cart)= 0.04404876 RMS(Int)= 0.00455308 Iteration 3 RMS(Cart)= 0.00269904 RMS(Int)= 0.00386538 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00386538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86284 -0.00010 0.00000 -0.00051 0.00037 2.86321 R2 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R3 2.07560 -0.00001 0.00000 0.00015 0.00015 2.07575 R4 2.07625 0.00001 0.00000 0.00006 0.00006 2.07631 R5 4.36136 -0.00028 0.00000 -0.02775 -0.02812 4.33324 R6 2.05777 -0.00001 0.00000 0.00016 0.00016 2.05793 R7 2.61388 -0.00015 0.00000 -0.00076 -0.00122 2.61265 R8 2.86291 -0.00010 0.00000 -0.00110 -0.00022 2.86268 R9 4.35973 -0.00028 0.00000 -0.01308 -0.01348 4.34625 R10 2.05777 -0.00001 0.00000 0.00011 0.00011 2.05788 R11 2.61397 -0.00016 0.00000 -0.00164 -0.00210 2.61187 R12 2.07559 -0.00001 0.00000 0.00021 0.00021 2.07580 R13 2.07624 0.00001 0.00000 0.00020 0.00020 2.07643 R14 2.04300 -0.00001 0.00000 0.00145 0.00145 2.04445 R15 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R16 2.62572 0.00045 0.00000 0.00813 0.00846 2.63418 R17 2.04303 -0.00001 0.00000 0.00113 0.00113 2.04416 R18 2.62593 0.00043 0.00000 0.00617 0.00635 2.63228 R19 2.05466 0.00001 0.00000 -0.00081 -0.00081 2.05385 R20 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R21 2.05467 0.00001 0.00000 -0.00087 -0.00087 2.05379 R22 2.68778 0.00006 0.00000 -0.00552 -0.00610 2.68168 R23 2.68767 0.00008 0.00000 -0.00440 -0.00511 2.68256 R24 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R25 2.08435 -0.00005 0.00000 0.00944 0.00944 2.09379 A1 1.96894 0.00003 0.00000 -0.00018 -0.00046 1.96848 A2 1.92335 0.00000 0.00000 -0.00110 -0.00101 1.92234 A3 1.88593 -0.00004 0.00000 0.00049 0.00057 1.88650 A4 1.93702 -0.00001 0.00000 -0.00030 -0.00004 1.93698 A5 1.90509 0.00000 0.00000 0.00095 0.00085 1.90594 A6 1.83807 0.00001 0.00000 0.00022 0.00018 1.83825 A7 1.64106 -0.00005 0.00000 0.00756 0.00632 1.64739 A8 2.02346 0.00004 0.00000 -0.00054 0.00056 2.02402 A9 2.10464 -0.00001 0.00000 0.00232 0.00198 2.10662 A10 1.73628 0.00000 0.00000 0.00074 0.00102 1.73730 A11 1.70469 -0.00004 0.00000 -0.00968 -0.00888 1.69581 A12 2.07712 0.00001 0.00000 -0.00102 -0.00173 2.07539 A13 1.64142 -0.00005 0.00000 0.00471 0.00347 1.64489 A14 2.02341 0.00003 0.00000 -0.00001 0.00110 2.02450 A15 2.10443 -0.00001 0.00000 0.00396 0.00360 2.10803 A16 1.73627 0.00000 0.00000 0.00065 0.00094 1.73721 A17 1.70507 -0.00004 0.00000 -0.01304 -0.01223 1.69284 A18 2.07707 0.00001 0.00000 -0.00052 -0.00125 2.07582 A19 1.96894 0.00003 0.00000 -0.00014 -0.00044 1.96851 A20 1.93699 -0.00001 0.00000 -0.00007 0.00019 1.93718 A21 1.90511 0.00000 0.00000 0.00066 0.00057 1.90569 A22 1.92336 0.00000 0.00000 -0.00111 -0.00103 1.92234 A23 1.88585 -0.00004 0.00000 0.00095 0.00105 1.88690 A24 1.83813 0.00001 0.00000 -0.00024 -0.00028 1.83785 A25 1.54575 -0.00002 0.00000 0.00052 0.00001 1.54576 A26 1.86753 0.00001 0.00000 0.00288 0.00313 1.87066 A27 1.80291 -0.00019 0.00000 -0.03009 -0.02564 1.77727 A28 2.21875 -0.00001 0.00000 0.00246 0.00387 2.22263 A29 2.02205 0.00006 0.00000 0.01757 0.02116 2.04321 A30 1.90544 0.00005 0.00000 -0.00595 -0.01287 1.89258 A31 1.86795 0.00001 0.00000 -0.00089 -0.00060 1.86734 A32 1.54631 -0.00002 0.00000 -0.00445 -0.00492 1.54139 A33 1.80296 -0.00019 0.00000 -0.03082 -0.02644 1.77652 A34 2.21845 -0.00001 0.00000 0.00515 0.00653 2.22498 A35 1.90531 0.00006 0.00000 -0.00464 -0.01173 1.89358 A36 2.02189 0.00006 0.00000 0.01904 0.02255 2.04443 A37 2.09715 -0.00003 0.00000 -0.00026 -0.00055 2.09659 A38 2.06870 0.00002 0.00000 0.00036 0.00099 2.06969 A39 2.09113 0.00001 0.00000 -0.00065 -0.00107 2.09006 A40 2.06881 0.00001 0.00000 -0.00056 0.00006 2.06887 A41 2.09710 -0.00003 0.00000 0.00010 -0.00019 2.09691 A42 2.09110 0.00001 0.00000 -0.00041 -0.00082 2.09028 A43 1.86386 -0.00027 0.00000 -0.01852 -0.04422 1.81963 A44 1.86389 -0.00027 0.00000 -0.01887 -0.04488 1.81901 A45 1.87728 0.00041 0.00000 -0.00747 -0.02886 1.84841 A46 1.91394 -0.00014 0.00000 -0.00542 0.00057 1.91451 A47 1.91821 -0.00018 0.00000 0.00554 0.01004 1.92826 A48 1.91406 -0.00014 0.00000 -0.00651 -0.00052 1.91354 A49 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A50 1.92162 0.00022 0.00000 0.00793 0.00762 1.92924 D1 -1.21569 0.00000 0.00000 0.00521 0.00486 -1.21083 D2 -3.00611 0.00001 0.00000 0.00058 0.00034 -3.00577 D3 0.55346 -0.00008 0.00000 -0.00108 -0.00131 0.55214 D4 0.96002 0.00001 0.00000 0.00385 0.00369 0.96371 D5 -0.83040 0.00003 0.00000 -0.00078 -0.00083 -0.83122 D6 2.72917 -0.00007 0.00000 -0.00244 -0.00248 2.72669 D7 2.95978 0.00001 0.00000 0.00380 0.00368 2.96346 D8 1.16936 0.00003 0.00000 -0.00082 -0.00083 1.16853 D9 -1.55426 -0.00007 0.00000 -0.00249 -0.00249 -1.55675 D10 0.00063 0.00000 0.00000 -0.00448 -0.00448 -0.00385 D11 2.16885 0.00002 0.00000 -0.00611 -0.00602 2.16283 D12 -2.09604 0.00003 0.00000 -0.00605 -0.00591 -2.10195 D13 -2.16759 -0.00002 0.00000 -0.00268 -0.00277 -2.17036 D14 0.00063 0.00000 0.00000 -0.00430 -0.00431 -0.00367 D15 2.01893 0.00001 0.00000 -0.00424 -0.00420 2.01473 D16 2.09737 -0.00003 0.00000 -0.00333 -0.00346 2.09391 D17 -2.01759 -0.00001 0.00000 -0.00496 -0.00500 -2.02259 D18 0.00070 0.00000 0.00000 -0.00490 -0.00490 -0.00419 D19 -1.11596 0.00000 0.00000 -0.00445 -0.00515 -1.12111 D20 1.12828 -0.00002 0.00000 -0.00103 -0.00034 1.12794 D21 3.13824 -0.00004 0.00000 -0.02004 -0.02474 3.11350 D22 0.92864 0.00002 0.00000 -0.00319 -0.00297 0.92567 D23 -3.11031 0.00000 0.00000 0.00023 0.00184 -3.10847 D24 -1.10035 -0.00002 0.00000 -0.01878 -0.02256 -1.12291 D25 3.04467 0.00002 0.00000 -0.00675 -0.00695 3.03772 D26 -0.99428 0.00000 0.00000 -0.00333 -0.00214 -0.99642 D27 1.01568 -0.00002 0.00000 -0.02234 -0.02655 0.98914 D28 -0.58446 0.00009 0.00000 0.00311 0.00305 -0.58141 D29 2.80136 0.00013 0.00000 0.00711 0.00745 2.80881 D30 1.14896 0.00001 0.00000 0.00659 0.00548 1.15444 D31 -1.74840 0.00005 0.00000 0.01060 0.00988 -1.73853 D32 2.98771 -0.00001 0.00000 0.00125 0.00078 2.98849 D33 0.09035 0.00003 0.00000 0.00525 0.00518 0.09552 D34 1.21525 0.00001 0.00000 -0.00275 -0.00240 1.21285 D35 -0.96044 -0.00001 0.00000 -0.00170 -0.00154 -0.96198 D36 -2.96023 0.00000 0.00000 -0.00136 -0.00124 -2.96148 D37 3.00584 -0.00002 0.00000 0.00041 0.00064 3.00648 D38 0.83015 -0.00003 0.00000 0.00145 0.00150 0.83165 D39 -1.16965 -0.00003 0.00000 0.00180 0.00180 -1.16785 D40 -0.55453 0.00008 0.00000 0.00894 0.00918 -0.54535 D41 -2.73022 0.00007 0.00000 0.00998 0.01004 -2.72018 D42 1.55317 0.00007 0.00000 0.01033 0.01034 1.56351 D43 -1.12864 0.00002 0.00000 0.00363 0.00294 -1.12570 D44 1.11558 0.00000 0.00000 0.00729 0.00795 1.12353 D45 -3.13864 0.00004 0.00000 0.02305 0.02779 -3.11085 D46 3.10993 -0.00001 0.00000 0.00248 0.00087 3.11080 D47 -0.92904 -0.00002 0.00000 0.00613 0.00588 -0.92316 D48 1.09992 0.00001 0.00000 0.02190 0.02572 1.12565 D49 0.99384 0.00000 0.00000 0.00646 0.00528 0.99913 D50 -3.04513 -0.00002 0.00000 0.01012 0.01029 -3.03483 D51 -1.01616 0.00002 0.00000 0.02588 0.03013 -0.98602 D52 -2.80097 -0.00013 0.00000 -0.01020 -0.01055 -2.81153 D53 0.58499 -0.00009 0.00000 -0.00759 -0.00755 0.57744 D54 1.74817 -0.00005 0.00000 -0.00861 -0.00787 1.74030 D55 -1.14905 -0.00001 0.00000 -0.00600 -0.00487 -1.15392 D56 -0.09079 -0.00003 0.00000 -0.00125 -0.00118 -0.09196 D57 -2.98801 0.00002 0.00000 0.00136 0.00183 -2.98619 D58 0.00025 0.00000 0.00000 -0.00182 -0.00183 -0.00157 D59 -1.77144 0.00002 0.00000 0.00247 0.00224 -1.76921 D60 1.94058 -0.00019 0.00000 -0.04003 -0.03777 1.90281 D61 1.77099 -0.00002 0.00000 0.00241 0.00263 1.77362 D62 -0.00071 0.00000 0.00000 0.00671 0.00669 0.00599 D63 -2.57187 -0.00021 0.00000 -0.03579 -0.03331 -2.60518 D64 -1.93988 0.00019 0.00000 0.03428 0.03198 -1.90790 D65 2.57161 0.00021 0.00000 0.03857 0.03604 2.60765 D66 0.00045 -0.00001 0.00000 -0.00392 -0.00396 -0.00351 D67 -2.05958 -0.00001 0.00000 -0.21848 -0.21513 -2.27472 D68 2.56675 0.00009 0.00000 -0.20872 -0.20747 2.35929 D69 -0.07695 -0.00007 0.00000 -0.23217 -0.22856 -0.30550 D70 2.05931 0.00001 0.00000 0.22055 0.21712 2.27643 D71 0.07624 0.00007 0.00000 0.23834 0.23465 0.31089 D72 -2.56640 -0.00009 0.00000 0.20515 0.20371 -2.36269 D73 -0.00014 0.00000 0.00000 0.00150 0.00150 0.00136 D74 2.89809 -0.00005 0.00000 -0.00242 -0.00280 2.89529 D75 -2.89823 0.00005 0.00000 0.00404 0.00442 -2.89381 D76 0.00000 0.00000 0.00000 0.00012 0.00013 0.00012 D77 0.12275 0.00014 0.00000 0.37623 0.37412 0.49687 D78 2.20326 0.00014 0.00000 0.36099 0.35728 2.56054 D79 -1.96518 0.00021 0.00000 0.37087 0.37364 -1.59154 D80 -0.12249 -0.00015 0.00000 -0.37856 -0.37642 -0.49891 D81 -2.20292 -0.00014 0.00000 -0.36400 -0.36030 -2.56322 D82 1.96545 -0.00022 0.00000 -0.37318 -0.37594 1.58951 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684464 0.001800 NO RMS Displacement 0.100277 0.001200 NO Predicted change in Energy=-4.776960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185261 -0.430469 -0.049769 2 6 0 -1.195329 -1.016352 0.936358 3 6 0 -1.199724 1.716032 0.937845 4 6 0 -2.185490 1.128398 -0.050980 5 1 0 -1.993950 -0.824525 -1.057087 6 1 0 -3.187793 -0.791790 0.217809 7 1 0 -1.990606 1.521166 -1.058147 8 1 0 -3.189389 1.489595 0.211870 9 6 0 0.650069 -0.342462 -0.246207 10 1 0 0.341282 -0.998329 -1.049291 11 6 0 0.652546 1.040467 -0.246391 12 1 0 0.341918 1.699159 -1.046241 13 1 0 -1.061029 2.795066 0.889556 14 1 0 -1.056312 -2.095385 0.888375 15 6 0 -0.898059 1.054984 2.113572 16 1 0 -0.448771 1.594764 2.943044 17 6 0 -0.896500 -0.355615 2.113469 18 1 0 -0.446190 -0.894713 2.942790 19 8 0 1.689807 -0.785059 0.569966 20 8 0 1.689899 1.480576 0.572448 21 6 0 2.534425 0.347287 0.704939 22 1 0 2.995198 0.346732 1.694862 23 1 0 3.311055 0.348046 -0.085301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515147 0.000000 3 C 2.560103 2.732388 0.000000 4 C 1.558868 2.560314 1.514867 0.000000 5 H 1.098440 2.156019 3.326406 2.205187 0.000000 6 H 1.098737 2.129943 3.280250 2.182655 1.746910 7 H 2.205356 3.324081 2.155795 1.098468 2.345693 8 H 2.182516 3.283433 2.130042 1.098802 2.897323 9 C 2.843488 2.293051 3.010168 3.200303 2.807267 10 H 2.775776 2.510837 3.700157 3.450242 2.341704 11 C 3.202415 3.007332 2.299936 2.846114 3.337568 12 H 3.451798 3.697003 2.512677 2.775628 3.438805 13 H 3.542641 3.814071 1.088983 2.219641 4.214404 14 H 2.219591 1.089009 3.814434 3.542627 2.505808 15 C 2.922927 2.400965 1.382143 2.519554 3.845336 16 H 4.009226 3.376694 2.144635 3.492545 4.923575 17 C 2.519148 1.382556 2.401199 2.923804 3.387728 18 H 3.492177 2.145174 3.376923 4.010088 4.289465 19 O 3.940299 2.917490 3.839294 4.366328 4.027273 20 O 4.365331 3.832966 2.922136 3.940982 4.641080 21 C 4.842512 3.977955 3.983914 4.843464 4.998405 22 H 5.521316 4.471448 4.477213 5.522545 5.816930 23 H 5.551291 4.817973 4.823416 5.551769 5.519272 6 7 8 9 10 6 H 0.000000 7 H 2.900188 0.000000 8 H 2.281394 1.746717 0.000000 9 C 3.891837 3.332494 4.278750 0.000000 10 H 3.755340 3.433021 4.499548 1.081875 0.000000 11 C 4.280287 2.806469 3.895149 1.382931 2.213193 12 H 4.501279 2.339336 3.754583 2.214324 2.697490 13 H 4.223732 2.506090 2.587166 3.749920 4.485025 14 H 2.586934 4.212041 4.226081 2.696618 2.628945 15 C 3.499625 3.386855 3.009243 3.149304 3.969353 16 H 4.541452 4.288613 3.870576 3.889938 4.825667 17 C 3.005628 3.844284 3.504029 2.821369 3.456623 18 H 3.866847 4.922316 4.546206 3.417085 4.070327 19 O 4.890301 4.638412 5.395261 1.393947 2.118017 20 O 5.392708 4.025743 4.892601 2.252757 3.254808 21 C 5.854790 4.996235 5.857476 2.220638 3.114142 22 H 6.458119 5.815204 6.461774 3.121277 4.047572 23 H 6.605008 5.516361 6.606603 2.753823 3.400228 11 12 13 14 15 11 C 0.000000 12 H 1.081723 0.000000 13 H 2.702838 2.629940 0.000000 14 H 3.747193 4.482895 4.890454 0.000000 15 C 2.823829 3.454985 2.133696 3.383929 0.000000 16 H 3.419451 4.068229 2.456094 4.267080 1.086852 17 C 3.149211 3.967309 3.384054 2.133822 1.410599 18 H 3.888833 4.823034 4.267115 2.456519 2.166358 19 O 2.252753 3.255806 4.526205 3.059331 3.530656 20 O 1.392945 2.117778 3.065297 4.519844 3.041993 21 C 2.219684 3.114687 4.353503 4.346687 3.777172 22 H 3.120537 4.047543 4.805813 4.798864 3.979245 23 H 2.751920 3.400689 5.104250 5.098263 4.801192 16 17 18 19 20 16 H 0.000000 17 C 2.166248 0.000000 18 H 2.489478 1.086821 0.000000 19 O 3.983538 3.042336 3.194495 0.000000 20 O 3.194789 3.526444 3.977864 2.265637 0.000000 21 C 3.932527 3.774820 3.928690 1.419086 1.419550 22 H 3.869944 3.976662 3.865445 2.061647 2.061365 23 H 4.986128 4.799296 4.983038 2.083686 2.084083 21 22 23 21 C 0.000000 22 H 1.091907 0.000000 23 H 1.107987 1.807968 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075572 0.782911 -0.726009 2 6 0 1.106551 1.365682 0.282480 3 6 0 1.113607 -1.366693 0.277960 4 6 0 2.077275 -0.775948 -0.730597 5 1 0 1.862225 1.178931 -1.728118 6 1 0 3.083288 1.144670 -0.479308 7 1 0 1.861116 -1.166754 -1.734180 8 1 0 3.086951 -1.136695 -0.490215 9 6 0 -0.763245 0.692466 -0.861514 10 1 0 -0.472463 1.350362 -1.669643 11 6 0 -0.764395 -0.690461 -0.864636 12 1 0 -0.470438 -1.347125 -1.672415 13 1 0 0.974942 -2.445761 0.230336 14 1 0 0.965495 2.444674 0.239836 15 6 0 0.836706 -0.708470 1.461340 16 1 0 0.405911 -1.250478 2.299128 17 6 0 0.833787 0.702123 1.464322 18 1 0 0.400930 1.238990 2.304315 19 8 0 -1.785584 1.132265 -0.022177 20 8 0 -1.783443 -1.133370 -0.024595 21 6 0 -2.626008 -0.001220 0.128509 22 1 0 -3.065349 -0.003250 1.128127 23 1 0 -3.419482 -0.001069 -0.644817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696282 0.9967800 0.9246165 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6404624589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001185 -0.000905 -0.000469 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489947966 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000257871 0.000431288 -0.000000993 2 6 -0.000014196 -0.000199357 -0.000166521 3 6 0.000118093 0.000253097 -0.000309618 4 6 0.000139557 -0.000449550 0.000001339 5 1 0.000024822 0.000120590 0.000089106 6 1 0.000100817 0.000013825 0.000088857 7 1 0.000032522 -0.000122005 0.000095302 8 1 0.000114103 -0.000010492 0.000083505 9 6 -0.002340368 -0.001542621 -0.000613056 10 1 0.000018603 -0.000029719 -0.000029217 11 6 -0.002861086 0.001528111 -0.000476033 12 1 0.000066051 0.000007334 -0.000080540 13 1 -0.000143576 -0.000011918 -0.000072675 14 1 -0.000088384 0.000024564 -0.000102604 15 6 -0.000258115 0.000127111 0.000422288 16 1 0.000128317 -0.000007809 -0.000038291 17 6 -0.000225925 -0.000167799 0.000273841 18 1 0.000147182 0.000011219 -0.000043203 19 8 0.004477755 -0.001924481 -0.001646527 20 8 0.004877993 0.001874766 -0.001673978 21 6 -0.001613241 0.000084004 0.003247232 22 1 -0.000703474 -0.000039660 0.000667871 23 1 -0.002255322 0.000029503 0.000283914 ------------------------------------------------------------------- Cartesian Forces: Max 0.004877993 RMS 0.001180387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468115 RMS 0.000552772 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25889 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36918 0.38791 0.39041 Eigenvalues --- 0.41434 0.41518 0.43835 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D68 1 -0.56204 -0.56168 -0.17499 0.17485 -0.15543 D72 R15 D53 D28 D3 1 0.15514 0.12354 0.11777 -0.11776 0.11201 RFO step: Lambda0=9.558511423D-06 Lambda=-1.68708568D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05527855 RMS(Int)= 0.00369969 Iteration 2 RMS(Cart)= 0.00444765 RMS(Int)= 0.00122790 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00022 0.00000 -0.00144 -0.00115 2.86207 R2 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R3 2.07575 -0.00012 0.00000 -0.00032 -0.00032 2.07543 R4 2.07631 -0.00007 0.00000 -0.00002 -0.00002 2.07630 R5 4.33324 -0.00021 0.00000 0.01794 0.01783 4.35107 R6 2.05793 -0.00003 0.00000 -0.00022 -0.00022 2.05771 R7 2.61265 0.00038 0.00000 0.00052 0.00035 2.61300 R8 2.86268 -0.00018 0.00000 -0.00094 -0.00065 2.86203 R9 4.34625 -0.00020 0.00000 0.00760 0.00748 4.35373 R10 2.05788 -0.00003 0.00000 -0.00017 -0.00017 2.05771 R11 2.61187 0.00048 0.00000 0.00125 0.00108 2.61295 R12 2.07580 -0.00013 0.00000 -0.00034 -0.00034 2.07547 R13 2.07643 -0.00009 0.00000 -0.00014 -0.00014 2.07629 R14 2.04445 0.00003 0.00000 -0.00092 -0.00092 2.04353 R15 2.61336 0.00203 0.00000 0.00145 0.00125 2.61462 R16 2.63418 0.00224 0.00000 -0.00001 0.00009 2.63426 R17 2.04416 0.00005 0.00000 -0.00069 -0.00069 2.04347 R18 2.63228 0.00247 0.00000 0.00190 0.00193 2.63422 R19 2.05385 0.00002 0.00000 0.00044 0.00044 2.05429 R20 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R21 2.05379 0.00002 0.00000 0.00049 0.00049 2.05429 R22 2.68168 -0.00038 0.00000 0.00333 0.00320 2.68488 R23 2.68256 -0.00050 0.00000 0.00234 0.00216 2.68472 R24 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R25 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 A1 1.96848 0.00027 0.00000 0.00117 0.00107 1.96955 A2 1.92234 -0.00004 0.00000 0.00062 0.00065 1.92298 A3 1.88650 -0.00015 0.00000 -0.00114 -0.00111 1.88539 A4 1.93698 -0.00010 0.00000 -0.00048 -0.00039 1.93659 A5 1.90594 -0.00008 0.00000 -0.00040 -0.00043 1.90552 A6 1.83825 0.00009 0.00000 0.00012 0.00010 1.83835 A7 1.64739 -0.00013 0.00000 -0.00344 -0.00385 1.64354 A8 2.02402 0.00012 0.00000 -0.00088 -0.00052 2.02350 A9 2.10662 -0.00024 0.00000 -0.00091 -0.00102 2.10560 A10 1.73730 -0.00007 0.00000 -0.00147 -0.00139 1.73591 A11 1.69581 0.00019 0.00000 0.00314 0.00342 1.69923 A12 2.07539 0.00012 0.00000 0.00243 0.00219 2.07758 A13 1.64489 -0.00013 0.00000 -0.00203 -0.00245 1.64245 A14 2.02450 0.00012 0.00000 -0.00142 -0.00106 2.02345 A15 2.10803 -0.00026 0.00000 -0.00174 -0.00185 2.10618 A16 1.73721 -0.00004 0.00000 -0.00102 -0.00094 1.73627 A17 1.69284 0.00018 0.00000 0.00543 0.00570 1.69854 A18 2.07582 0.00012 0.00000 0.00207 0.00183 2.07765 A19 1.96851 0.00024 0.00000 0.00112 0.00102 1.96952 A20 1.93718 -0.00009 0.00000 -0.00062 -0.00053 1.93665 A21 1.90569 -0.00007 0.00000 -0.00013 -0.00016 1.90553 A22 1.92234 -0.00004 0.00000 0.00039 0.00042 1.92276 A23 1.88690 -0.00014 0.00000 -0.00121 -0.00118 1.88572 A24 1.83785 0.00008 0.00000 0.00036 0.00035 1.83819 A25 1.54576 0.00030 0.00000 0.00084 0.00062 1.54638 A26 1.87066 -0.00012 0.00000 -0.00226 -0.00218 1.86848 A27 1.77727 0.00021 0.00000 0.00861 0.01002 1.78729 A28 2.22263 -0.00021 0.00000 -0.00236 -0.00185 2.22078 A29 2.04321 0.00007 0.00000 -0.01313 -0.01195 2.03126 A30 1.89258 -0.00005 0.00000 0.01118 0.00898 1.90156 A31 1.86734 -0.00010 0.00000 0.00051 0.00061 1.86796 A32 1.54139 0.00031 0.00000 0.00423 0.00403 1.54542 A33 1.77652 0.00028 0.00000 0.01010 0.01144 1.78797 A34 2.22498 -0.00022 0.00000 -0.00425 -0.00376 2.22122 A35 1.89358 -0.00012 0.00000 0.01019 0.00792 1.90151 A36 2.04443 0.00010 0.00000 -0.01423 -0.01305 2.03138 A37 2.09659 -0.00001 0.00000 0.00002 -0.00008 2.09652 A38 2.06969 -0.00001 0.00000 -0.00073 -0.00052 2.06917 A39 2.09006 0.00002 0.00000 0.00018 0.00004 2.09010 A40 2.06887 0.00003 0.00000 -0.00005 0.00015 2.06902 A41 2.09691 -0.00002 0.00000 -0.00017 -0.00027 2.09664 A42 2.09028 0.00000 0.00000 -0.00005 -0.00019 2.09010 A43 1.81963 -0.00055 0.00000 0.03702 0.02875 1.84838 A44 1.81901 -0.00056 0.00000 0.03785 0.02944 1.84845 A45 1.84841 0.00236 0.00000 0.03149 0.02480 1.87321 A46 1.91451 -0.00015 0.00000 -0.00166 -0.00006 1.91445 A47 1.92826 -0.00162 0.00000 -0.01548 -0.01383 1.91442 A48 1.91354 -0.00011 0.00000 -0.00052 0.00109 1.91463 A49 1.92825 -0.00165 0.00000 -0.01563 -0.01398 1.91427 A50 1.92924 0.00119 0.00000 0.00284 0.00268 1.93192 D1 -1.21083 -0.00014 0.00000 -0.00187 -0.00200 -1.21284 D2 -3.00577 -0.00001 0.00000 0.00173 0.00165 -3.00411 D3 0.55214 -0.00003 0.00000 -0.00048 -0.00055 0.55160 D4 0.96371 -0.00010 0.00000 -0.00117 -0.00123 0.96248 D5 -0.83122 0.00003 0.00000 0.00244 0.00242 -0.82880 D6 2.72669 0.00000 0.00000 0.00023 0.00022 2.72691 D7 2.96346 -0.00010 0.00000 -0.00134 -0.00139 2.96208 D8 1.16853 0.00003 0.00000 0.00227 0.00227 1.17080 D9 -1.55675 0.00000 0.00000 0.00006 0.00007 -1.55668 D10 -0.00385 0.00001 0.00000 0.00156 0.00156 -0.00229 D11 2.16283 0.00006 0.00000 0.00244 0.00247 2.16531 D12 -2.10195 0.00007 0.00000 0.00245 0.00250 -2.09945 D13 -2.17036 -0.00006 0.00000 0.00024 0.00021 -2.17015 D14 -0.00367 -0.00001 0.00000 0.00112 0.00112 -0.00255 D15 2.01473 0.00000 0.00000 0.00113 0.00115 2.01587 D16 2.09391 -0.00006 0.00000 0.00060 0.00056 2.09447 D17 -2.02259 -0.00001 0.00000 0.00149 0.00147 -2.02112 D18 -0.00419 0.00000 0.00000 0.00150 0.00150 -0.00270 D19 -1.12111 -0.00006 0.00000 0.00209 0.00184 -1.11927 D20 1.12794 -0.00020 0.00000 -0.00061 -0.00038 1.12756 D21 3.11350 -0.00021 0.00000 0.01467 0.01313 3.12663 D22 0.92567 0.00003 0.00000 0.00014 0.00019 0.92586 D23 -3.10847 -0.00012 0.00000 -0.00256 -0.00202 -3.11049 D24 -1.12291 -0.00013 0.00000 0.01272 0.01149 -1.11143 D25 3.03772 0.00019 0.00000 0.00316 0.00306 3.04077 D26 -0.99642 0.00004 0.00000 0.00046 0.00085 -0.99558 D27 0.98914 0.00003 0.00000 0.01574 0.01435 1.00349 D28 -0.58141 0.00011 0.00000 0.00073 0.00071 -0.58069 D29 2.80881 0.00012 0.00000 0.00199 0.00209 2.81091 D30 1.15444 0.00003 0.00000 -0.00159 -0.00195 1.15249 D31 -1.73853 0.00003 0.00000 -0.00033 -0.00057 -1.73909 D32 2.98849 0.00009 0.00000 -0.00074 -0.00089 2.98760 D33 0.09552 0.00010 0.00000 0.00051 0.00049 0.09602 D34 1.21285 0.00011 0.00000 0.00213 0.00225 1.21510 D35 -0.96198 0.00009 0.00000 0.00181 0.00187 -0.96011 D36 -2.96148 0.00009 0.00000 0.00185 0.00189 -2.95959 D37 3.00648 0.00003 0.00000 -0.00034 -0.00027 3.00621 D38 0.83165 0.00000 0.00000 -0.00066 -0.00064 0.83101 D39 -1.16785 0.00000 0.00000 -0.00063 -0.00063 -1.16847 D40 -0.54535 0.00003 0.00000 -0.00269 -0.00261 -0.54796 D41 -2.72018 0.00000 0.00000 -0.00300 -0.00299 -2.72317 D42 1.56351 0.00000 0.00000 -0.00297 -0.00297 1.56054 D43 -1.12570 0.00020 0.00000 -0.00062 -0.00086 -1.12656 D44 1.12353 0.00006 0.00000 -0.00348 -0.00324 1.12028 D45 -3.11085 0.00025 0.00000 -0.01637 -0.01482 -3.12567 D46 3.11080 0.00011 0.00000 0.00148 0.00094 3.11174 D47 -0.92316 -0.00003 0.00000 -0.00139 -0.00145 -0.92461 D48 1.12565 0.00016 0.00000 -0.01428 -0.01302 1.11263 D49 0.99913 -0.00006 0.00000 -0.00190 -0.00228 0.99684 D50 -3.03483 -0.00020 0.00000 -0.00476 -0.00467 -3.03950 D51 -0.98602 -0.00001 0.00000 -0.01765 -0.01624 -1.00227 D52 -2.81153 -0.00011 0.00000 -0.00017 -0.00028 -2.81181 D53 0.57744 -0.00009 0.00000 0.00220 0.00222 0.57965 D54 1.74030 -0.00001 0.00000 -0.00076 -0.00052 1.73978 D55 -1.15392 0.00000 0.00000 0.00160 0.00197 -1.15195 D56 -0.09196 -0.00011 0.00000 -0.00341 -0.00339 -0.09535 D57 -2.98619 -0.00009 0.00000 -0.00105 -0.00090 -2.98708 D58 -0.00157 0.00000 0.00000 0.00081 0.00081 -0.00076 D59 -1.76921 -0.00023 0.00000 -0.00333 -0.00336 -1.77257 D60 1.90281 0.00022 0.00000 0.01706 0.01774 1.92056 D61 1.77362 0.00019 0.00000 -0.00109 -0.00106 1.77256 D62 0.00599 -0.00004 0.00000 -0.00522 -0.00523 0.00075 D63 -2.60518 0.00041 0.00000 0.01516 0.01587 -2.58931 D64 -1.90790 -0.00016 0.00000 -0.01296 -0.01367 -1.92157 D65 2.60765 -0.00039 0.00000 -0.01710 -0.01785 2.58981 D66 -0.00351 0.00006 0.00000 0.00328 0.00326 -0.00025 D67 -2.27472 0.00136 0.00000 0.11727 0.11810 -2.15661 D68 2.35929 0.00089 0.00000 0.11503 0.11521 2.47450 D69 -0.30550 0.00129 0.00000 0.12274 0.12363 -0.18187 D70 2.27643 -0.00141 0.00000 -0.11883 -0.11969 2.15674 D71 0.31089 -0.00138 0.00000 -0.12766 -0.12860 0.18229 D72 -2.36269 -0.00088 0.00000 -0.11213 -0.11240 -2.47509 D73 0.00136 -0.00001 0.00000 -0.00146 -0.00146 -0.00010 D74 2.89529 -0.00002 0.00000 -0.00272 -0.00285 2.89244 D75 -2.89381 0.00001 0.00000 0.00092 0.00104 -2.89277 D76 0.00012 0.00000 0.00000 -0.00035 -0.00035 -0.00023 D77 0.49687 -0.00139 0.00000 -0.20344 -0.20373 0.29314 D78 2.56054 -0.00028 0.00000 -0.18729 -0.18830 2.37225 D79 -1.59154 0.00006 0.00000 -0.19501 -0.19398 -1.78552 D80 -0.49891 0.00144 0.00000 0.20531 0.20561 -0.29330 D81 -2.56322 0.00035 0.00000 0.18994 0.19093 -2.37229 D82 1.58951 0.00001 0.00000 0.19697 0.19595 1.78546 Item Value Threshold Converged? Maximum Force 0.002468 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.360850 0.001800 NO RMS Displacement 0.055199 0.001200 NO Predicted change in Energy=-1.109636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190531 -0.429848 -0.033005 2 6 0 -1.182898 -1.017555 0.932972 3 6 0 -1.184317 1.715969 0.933459 4 6 0 -2.190080 1.127613 -0.034040 5 1 0 -2.020220 -0.823407 -1.044093 6 1 0 -3.187735 -0.790304 0.254848 7 1 0 -2.016960 1.519806 -1.045206 8 1 0 -3.187837 1.489047 0.250642 9 6 0 0.642213 -0.342423 -0.297722 10 1 0 0.313977 -0.996468 -1.093893 11 6 0 0.642684 1.041172 -0.297254 12 1 0 0.314414 1.696342 -1.092446 13 1 0 -1.047562 2.794949 0.880632 14 1 0 -1.045387 -2.096424 0.879890 15 6 0 -0.861805 1.055044 2.104385 16 1 0 -0.395331 1.594687 2.924713 17 6 0 -0.860995 -0.356775 2.104178 18 1 0 -0.393717 -0.896115 2.924244 19 8 0 1.709433 -0.795765 0.476059 20 8 0 1.710015 1.493190 0.477104 21 6 0 2.506344 0.348437 0.748720 22 1 0 2.804245 0.347778 1.801183 23 1 0 3.393845 0.348622 0.092120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514541 0.000000 3 C 2.559502 2.733524 0.000000 4 C 1.557462 2.559545 1.514521 0.000000 5 H 1.098268 2.155827 3.325339 2.203529 0.000000 6 H 1.098728 2.128583 3.279573 2.181096 1.746835 7 H 2.203594 3.323710 2.155665 1.098291 2.343216 8 H 2.181108 3.281525 2.128809 1.098726 2.896051 9 C 2.846429 2.302486 3.014797 3.201940 2.806594 10 H 2.778327 2.519774 3.703020 3.450407 2.341134 11 C 3.203253 3.014060 2.303896 2.846279 3.335488 12 H 3.452223 3.702633 2.520093 2.777798 3.435403 13 H 3.541247 3.815264 1.088895 2.218554 4.212260 14 H 2.218605 1.088892 3.815300 3.541187 2.504512 15 C 2.922132 2.402285 1.382716 2.518420 3.844921 16 H 4.008688 3.378032 2.145297 3.491919 4.923298 17 C 2.518046 1.382742 2.402371 2.922644 3.387205 18 H 3.491600 2.145395 3.378055 4.009219 4.289347 19 O 3.950033 2.936586 3.858991 4.377874 4.027647 20 O 4.378646 3.857538 2.938545 3.950399 4.647076 21 C 4.824672 3.938323 3.940209 4.824544 5.007713 22 H 5.377428 4.302933 4.305057 5.377682 5.722127 23 H 5.639762 4.849747 4.851500 5.639411 5.654797 6 7 8 9 10 6 H 0.000000 7 H 2.897838 0.000000 8 H 2.279355 1.746747 0.000000 9 C 3.895438 3.331342 4.280686 0.000000 10 H 3.758136 3.430347 4.499807 1.081389 0.000000 11 C 4.281498 2.803967 3.895340 1.383595 2.212388 12 H 4.501517 2.338526 3.756677 2.212601 2.692811 13 H 4.222084 2.504911 2.585160 3.753261 4.486355 14 H 2.585784 4.210353 4.223937 2.703938 2.636966 15 C 3.498006 3.386785 3.005852 3.159921 3.977455 16 H 4.540251 4.289003 3.867804 3.900382 4.833880 17 C 3.003613 3.844013 3.500978 2.833542 3.466615 18 H 3.865671 4.922208 4.543594 3.429401 4.081216 19 O 4.902164 4.643503 5.408737 1.393992 2.110054 20 O 5.408484 4.025976 4.903087 2.260538 3.258121 21 C 5.827793 5.005054 5.828617 2.246623 3.163932 22 H 6.292075 5.720105 6.293784 3.091304 4.048444 23 H 6.681379 5.651725 6.681634 2.863738 3.563914 11 12 13 14 15 11 C 0.000000 12 H 1.081360 0.000000 13 H 2.705565 2.637224 0.000000 14 H 3.752300 4.486004 4.891374 0.000000 15 C 2.833998 3.466191 2.135263 3.385977 0.000000 16 H 3.430003 4.080641 2.458516 4.269447 1.087084 17 C 3.159458 3.976842 3.386036 2.135243 1.411819 18 H 3.899391 4.832812 4.269405 2.458617 2.167555 19 O 2.260597 3.258355 4.545099 3.073080 3.562050 20 O 1.393968 2.110085 3.075978 4.543105 3.074780 21 C 2.246591 3.164063 4.316604 4.313855 3.698857 22 H 3.091371 4.048576 4.655370 4.652157 3.745941 23 H 2.863585 3.564048 5.131506 5.128899 4.760125 16 17 18 19 20 16 H 0.000000 17 C 2.167562 0.000000 18 H 2.490803 1.087081 0.000000 19 O 4.017487 3.074180 3.229074 0.000000 20 O 3.230104 3.560874 4.015340 2.288955 0.000000 21 C 3.835075 3.697777 3.833036 1.420778 1.420695 22 H 3.613085 3.744620 3.610470 2.064524 2.064579 23 H 4.892250 4.759161 4.890390 2.072263 2.072083 21 22 23 21 C 0.000000 22 H 1.093811 0.000000 23 H 1.103984 1.807906 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082746 0.779585 -0.708050 2 6 0 1.103874 1.366647 0.287440 3 6 0 1.105862 -1.366876 0.286660 4 6 0 2.082582 -0.777875 -0.709769 5 1 0 1.882659 1.173555 -1.713509 6 1 0 3.087920 1.140131 -0.449523 7 1 0 1.879844 -1.169658 -1.715576 8 1 0 3.088363 -1.139218 -0.454751 9 6 0 -0.756546 0.691665 -0.889283 10 1 0 -0.452028 1.346133 -1.694480 11 6 0 -0.756721 -0.691930 -0.889421 12 1 0 -0.451874 -1.346678 -1.694228 13 1 0 0.967830 -2.445863 0.237399 14 1 0 0.964640 2.445510 0.238914 15 6 0 0.817833 -0.706539 1.466871 16 1 0 0.375825 -1.246645 2.300336 17 6 0 0.816730 0.705280 1.467320 18 1 0 0.373691 1.244156 2.301031 19 8 0 -1.800611 1.144433 -0.084211 20 8 0 -1.800697 -1.144522 -0.084175 21 6 0 -2.588916 -0.000062 0.211284 22 1 0 -2.855698 0.000067 1.272062 23 1 0 -3.495365 -0.000149 -0.418899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521465 0.9973238 0.9260068 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8382618533 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000849 0.001341 0.000329 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577211 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000034598 -0.000068762 -0.000004605 2 6 0.000021422 0.000082279 0.000107305 3 6 0.000051997 -0.000093176 0.000101537 4 6 -0.000032236 0.000071131 -0.000003586 5 1 0.000007020 -0.000019345 -0.000018289 6 1 -0.000008663 -0.000006431 -0.000027714 7 1 -0.000001883 0.000018539 -0.000018514 8 1 -0.000008022 0.000006212 -0.000018050 9 6 0.000848891 0.000322549 0.000308843 10 1 -0.000079831 -0.000010222 0.000059373 11 6 0.000907304 -0.000326117 0.000341058 12 1 -0.000066659 0.000007273 0.000050483 13 1 0.000029739 0.000007059 0.000048268 14 1 0.000031832 -0.000007495 0.000042553 15 6 0.000049744 -0.000083528 -0.000120652 16 1 -0.000012716 -0.000005435 0.000012988 17 6 0.000068913 0.000089555 -0.000101721 18 1 -0.000011392 0.000005874 0.000011328 19 8 -0.000892216 0.000160544 0.000149361 20 8 -0.000974733 -0.000109143 0.000151821 21 6 -0.000267674 -0.000041371 -0.001212151 22 1 -0.000220850 0.000010973 -0.000127904 23 1 0.000594613 -0.000010961 0.000268268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212151 RMS 0.000293774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923092 RMS 0.000148280 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00190 0.00410 0.00435 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25782 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41526 0.41590 0.43838 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D68 1 0.56206 0.56168 -0.17448 0.17445 0.15642 D72 R15 D28 D53 D3 1 -0.15627 -0.12391 0.11769 -0.11762 -0.11200 RFO step: Lambda0=5.431905106D-07 Lambda=-1.93360505D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252506 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86207 0.00002 0.00000 0.00003 0.00003 2.86210 R2 2.94318 0.00002 0.00000 0.00036 0.00036 2.94353 R3 2.07543 0.00002 0.00000 0.00015 0.00015 2.07558 R4 2.07630 0.00000 0.00000 0.00002 0.00002 2.07631 R5 4.35107 -0.00004 0.00000 0.00175 0.00175 4.35281 R6 2.05771 0.00001 0.00000 0.00005 0.00005 2.05776 R7 2.61300 -0.00009 0.00000 -0.00013 -0.00013 2.61288 R8 2.86203 0.00002 0.00000 0.00039 0.00039 2.86242 R9 4.35373 -0.00004 0.00000 -0.00814 -0.00814 4.34560 R10 2.05771 0.00001 0.00000 0.00007 0.00007 2.05778 R11 2.61295 -0.00011 0.00000 0.00033 0.00033 2.61328 R12 2.07547 0.00002 0.00000 0.00004 0.00004 2.07551 R13 2.07629 0.00001 0.00000 -0.00004 -0.00004 2.07626 R14 2.04353 -0.00001 0.00000 -0.00009 -0.00009 2.04344 R15 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R16 2.63426 -0.00089 0.00000 -0.00324 -0.00324 2.63102 R17 2.04347 -0.00001 0.00000 0.00013 0.00013 2.04360 R18 2.63422 -0.00092 0.00000 -0.00217 -0.00217 2.63204 R19 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R20 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R21 2.05429 0.00000 0.00000 0.00003 0.00003 2.05431 R22 2.68488 -0.00017 0.00000 -0.00018 -0.00018 2.68470 R23 2.68472 -0.00012 0.00000 -0.00041 -0.00041 2.68431 R24 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R25 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 A1 1.96955 -0.00005 0.00000 -0.00041 -0.00042 1.96914 A2 1.92298 0.00001 0.00000 -0.00024 -0.00024 1.92274 A3 1.88539 0.00003 0.00000 0.00077 0.00078 1.88617 A4 1.93659 0.00002 0.00000 0.00020 0.00021 1.93679 A5 1.90552 0.00001 0.00000 -0.00002 -0.00002 1.90549 A6 1.83835 -0.00002 0.00000 -0.00026 -0.00027 1.83808 A7 1.64354 0.00004 0.00000 -0.00073 -0.00073 1.64281 A8 2.02350 -0.00002 0.00000 0.00026 0.00027 2.02376 A9 2.10560 0.00006 0.00000 0.00088 0.00088 2.10648 A10 1.73591 0.00001 0.00000 0.00008 0.00008 1.73599 A11 1.69923 -0.00006 0.00000 -0.00105 -0.00105 1.69818 A12 2.07758 -0.00002 0.00000 -0.00042 -0.00042 2.07716 A13 1.64245 0.00004 0.00000 0.00218 0.00218 1.64462 A14 2.02345 -0.00002 0.00000 0.00013 0.00013 2.02358 A15 2.10618 0.00005 0.00000 -0.00081 -0.00081 2.10537 A16 1.73627 0.00001 0.00000 -0.00031 -0.00031 1.73596 A17 1.69854 -0.00006 0.00000 0.00141 0.00141 1.69995 A18 2.07765 -0.00002 0.00000 -0.00068 -0.00068 2.07697 A19 1.96952 -0.00005 0.00000 -0.00034 -0.00034 1.96918 A20 1.93665 0.00002 0.00000 0.00000 0.00000 1.93665 A21 1.90553 0.00001 0.00000 0.00008 0.00008 1.90562 A22 1.92276 0.00001 0.00000 0.00012 0.00012 1.92288 A23 1.88572 0.00003 0.00000 -0.00002 -0.00002 1.88570 A24 1.83819 -0.00002 0.00000 0.00020 0.00020 1.83839 A25 1.54638 0.00000 0.00000 -0.00233 -0.00233 1.54404 A26 1.86848 0.00001 0.00000 -0.00109 -0.00109 1.86739 A27 1.78729 -0.00023 0.00000 -0.00114 -0.00114 1.78614 A28 2.22078 0.00001 0.00000 0.00071 0.00070 2.22148 A29 2.03126 -0.00004 0.00000 0.00125 0.00124 2.03250 A30 1.90156 0.00013 0.00000 0.00056 0.00056 1.90212 A31 1.86796 0.00001 0.00000 0.00128 0.00128 1.86923 A32 1.54542 0.00000 0.00000 0.00128 0.00128 1.54671 A33 1.78797 -0.00024 0.00000 -0.00165 -0.00164 1.78632 A34 2.22122 0.00001 0.00000 -0.00114 -0.00114 2.22008 A35 1.90151 0.00015 0.00000 0.00011 0.00011 1.90162 A36 2.03138 -0.00005 0.00000 0.00040 0.00040 2.03178 A37 2.09652 0.00001 0.00000 0.00038 0.00038 2.09690 A38 2.06917 0.00001 0.00000 -0.00051 -0.00051 2.06866 A39 2.09010 -0.00001 0.00000 0.00026 0.00026 2.09036 A40 2.06902 0.00000 0.00000 0.00014 0.00014 2.06916 A41 2.09664 0.00001 0.00000 0.00001 0.00001 2.09665 A42 2.09010 -0.00001 0.00000 0.00014 0.00014 2.09024 A43 1.84838 -0.00020 0.00000 -0.00081 -0.00081 1.84758 A44 1.84845 -0.00020 0.00000 -0.00068 -0.00068 1.84777 A45 1.87321 0.00001 0.00000 0.00000 -0.00001 1.87320 A46 1.91445 -0.00026 0.00000 -0.00268 -0.00268 1.91177 A47 1.91442 0.00035 0.00000 0.00363 0.00362 1.91805 A48 1.91463 -0.00028 0.00000 -0.00235 -0.00235 1.91228 A49 1.91427 0.00037 0.00000 0.00376 0.00376 1.91803 A50 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 D1 -1.21284 0.00002 0.00000 -0.00218 -0.00218 -1.21502 D2 -3.00411 0.00000 0.00000 -0.00195 -0.00195 -3.00606 D3 0.55160 -0.00002 0.00000 -0.00370 -0.00370 0.54790 D4 0.96248 0.00002 0.00000 -0.00241 -0.00241 0.96007 D5 -0.82880 -0.00001 0.00000 -0.00218 -0.00218 -0.83098 D6 2.72691 -0.00002 0.00000 -0.00393 -0.00393 2.72298 D7 2.96208 0.00002 0.00000 -0.00242 -0.00242 2.95965 D8 1.17080 -0.00001 0.00000 -0.00219 -0.00219 1.16861 D9 -1.55668 -0.00002 0.00000 -0.00394 -0.00394 -1.56062 D10 -0.00229 0.00000 0.00000 0.00577 0.00577 0.00349 D11 2.16531 -0.00001 0.00000 0.00568 0.00568 2.17098 D12 -2.09945 -0.00001 0.00000 0.00596 0.00596 -2.09349 D13 -2.17015 0.00001 0.00000 0.00625 0.00625 -2.16390 D14 -0.00255 0.00000 0.00000 0.00615 0.00615 0.00360 D15 2.01587 0.00000 0.00000 0.00644 0.00644 2.02231 D16 2.09447 0.00001 0.00000 0.00647 0.00647 2.10094 D17 -2.02112 0.00000 0.00000 0.00637 0.00637 -2.01475 D18 -0.00270 0.00000 0.00000 0.00666 0.00666 0.00396 D19 -1.11927 0.00002 0.00000 -0.00098 -0.00098 -1.12026 D20 1.12756 0.00004 0.00000 -0.00133 -0.00133 1.12623 D21 3.12663 0.00008 0.00000 -0.00162 -0.00162 3.12501 D22 0.92586 0.00001 0.00000 -0.00086 -0.00086 0.92500 D23 -3.11049 0.00002 0.00000 -0.00121 -0.00121 -3.11170 D24 -1.11143 0.00007 0.00000 -0.00150 -0.00150 -1.11292 D25 3.04077 -0.00003 0.00000 -0.00156 -0.00156 3.03921 D26 -0.99558 -0.00002 0.00000 -0.00191 -0.00191 -0.99749 D27 1.00349 0.00003 0.00000 -0.00220 -0.00220 1.00129 D28 -0.58069 0.00000 0.00000 0.00066 0.00066 -0.58004 D29 2.81091 -0.00001 0.00000 -0.00064 -0.00064 2.81027 D30 1.15249 0.00002 0.00000 -0.00066 -0.00066 1.15183 D31 -1.73909 0.00001 0.00000 -0.00196 -0.00196 -1.74105 D32 2.98760 -0.00001 0.00000 -0.00132 -0.00132 2.98628 D33 0.09602 -0.00002 0.00000 -0.00262 -0.00262 0.09340 D34 1.21510 -0.00002 0.00000 -0.00291 -0.00291 1.21219 D35 -0.96011 -0.00002 0.00000 -0.00275 -0.00275 -0.96285 D36 -2.95959 -0.00002 0.00000 -0.00303 -0.00303 -2.96262 D37 3.00621 0.00001 0.00000 -0.00211 -0.00211 3.00410 D38 0.83101 0.00001 0.00000 -0.00195 -0.00195 0.82905 D39 -1.16847 0.00001 0.00000 -0.00224 -0.00224 -1.17071 D40 -0.54796 0.00001 0.00000 -0.00575 -0.00575 -0.55372 D41 -2.72317 0.00001 0.00000 -0.00560 -0.00559 -2.72876 D42 1.56054 0.00002 0.00000 -0.00588 -0.00588 1.55466 D43 -1.12656 -0.00003 0.00000 -0.00156 -0.00156 -1.12812 D44 1.12028 -0.00002 0.00000 -0.00202 -0.00202 1.11826 D45 -3.12567 -0.00009 0.00000 -0.00145 -0.00145 -3.12712 D46 3.11174 -0.00002 0.00000 -0.00213 -0.00213 3.10961 D47 -0.92461 -0.00001 0.00000 -0.00259 -0.00259 -0.92720 D48 1.11263 -0.00008 0.00000 -0.00202 -0.00202 1.11061 D49 0.99684 0.00002 0.00000 -0.00173 -0.00173 0.99512 D50 -3.03950 0.00003 0.00000 -0.00219 -0.00219 -3.04169 D51 -1.00227 -0.00004 0.00000 -0.00162 -0.00162 -1.00388 D52 -2.81181 0.00001 0.00000 0.00355 0.00355 -2.80825 D53 0.57965 0.00000 0.00000 0.00293 0.00293 0.58258 D54 1.73978 -0.00002 0.00000 0.00028 0.00028 1.74007 D55 -1.15195 -0.00003 0.00000 -0.00034 -0.00034 -1.15229 D56 -0.09535 0.00002 0.00000 -0.00001 -0.00001 -0.09537 D57 -2.98708 0.00001 0.00000 -0.00064 -0.00064 -2.98772 D58 -0.00076 0.00000 0.00000 0.00214 0.00214 0.00137 D59 -1.77257 -0.00002 0.00000 -0.00012 -0.00012 -1.77269 D60 1.92056 -0.00021 0.00000 0.00090 0.00090 1.92146 D61 1.77256 0.00001 0.00000 -0.00157 -0.00157 1.77099 D62 0.00075 0.00000 0.00000 -0.00383 -0.00383 -0.00308 D63 -2.58931 -0.00020 0.00000 -0.00280 -0.00281 -2.59211 D64 -1.92157 0.00020 0.00000 0.00372 0.00372 -1.91785 D65 2.58981 0.00019 0.00000 0.00146 0.00146 2.59127 D66 -0.00025 -0.00001 0.00000 0.00248 0.00249 0.00223 D67 -2.15661 -0.00015 0.00000 -0.00183 -0.00183 -2.15844 D68 2.47450 -0.00001 0.00000 0.00111 0.00112 2.47561 D69 -0.18187 -0.00019 0.00000 -0.00337 -0.00337 -0.18524 D70 2.15674 0.00015 0.00000 0.00018 0.00018 2.15691 D71 0.18229 0.00020 0.00000 -0.00053 -0.00053 0.18175 D72 -2.47509 0.00002 0.00000 0.00090 0.00090 -2.47418 D73 -0.00010 0.00000 0.00000 -0.00042 -0.00042 -0.00052 D74 2.89244 0.00001 0.00000 0.00085 0.00085 2.89330 D75 -2.89277 -0.00001 0.00000 -0.00106 -0.00106 -2.89383 D76 -0.00023 0.00000 0.00000 0.00021 0.00021 -0.00001 D77 0.29314 0.00030 0.00000 0.00303 0.00303 0.29617 D78 2.37225 -0.00016 0.00000 -0.00128 -0.00128 2.37097 D79 -1.78552 -0.00034 0.00000 -0.00350 -0.00350 -1.78902 D80 -0.29330 -0.00031 0.00000 -0.00155 -0.00155 -0.29485 D81 -2.37229 0.00015 0.00000 0.00298 0.00298 -2.36932 D82 1.78546 0.00033 0.00000 0.00490 0.00490 1.79036 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011267 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-9.405579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189863 -0.429560 -0.034149 2 6 0 -1.183585 -1.017757 0.932967 3 6 0 -1.180597 1.714980 0.932066 4 6 0 -2.190133 1.128089 -0.032712 5 1 0 -2.016991 -0.821675 -1.045450 6 1 0 -3.187653 -0.790913 0.250570 7 1 0 -2.021034 1.521973 -1.043924 8 1 0 -3.186841 1.488682 0.256604 9 6 0 0.642929 -0.343004 -0.297582 10 1 0 0.313446 -0.998537 -1.091948 11 6 0 0.641533 1.040378 -0.297924 12 1 0 0.312801 1.693702 -1.094535 13 1 0 -1.042681 2.793854 0.879371 14 1 0 -1.046333 -2.096706 0.880249 15 6 0 -0.859092 1.054383 2.103659 16 1 0 -0.392511 1.593765 2.924098 17 6 0 -0.860390 -0.357053 2.103780 18 1 0 -0.394752 -0.897038 2.924375 19 8 0 1.707405 -0.794633 0.477888 20 8 0 1.707421 1.494061 0.475379 21 6 0 2.504304 0.350132 0.747706 22 1 0 2.798394 0.350991 1.801000 23 1 0 3.396021 0.349456 0.095999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514558 0.000000 3 C 2.559540 2.732739 0.000000 4 C 1.557650 2.559361 1.514728 0.000000 5 H 1.098348 2.155724 3.323363 2.203904 0.000000 6 H 1.098738 2.129181 3.282105 2.181252 1.746729 7 H 2.203777 3.325605 2.155951 1.098313 2.343652 8 H 2.181320 3.279137 2.128961 1.098707 2.898559 9 C 2.846332 2.303410 3.012072 3.203204 2.804213 10 H 2.776550 2.518284 3.700266 3.451438 2.337601 11 C 3.201110 3.013647 2.299591 2.845411 3.330734 12 H 3.449056 3.701614 2.517499 2.777061 3.428916 13 H 3.541320 3.814591 1.088930 2.218855 4.210257 14 H 2.218820 1.088921 3.814402 3.541338 2.505234 15 C 2.922886 2.401994 1.382890 2.518171 3.844113 16 H 4.009432 3.377935 2.145684 3.491564 4.922458 17 C 2.518631 1.382675 2.401826 2.922065 3.386924 18 H 3.491966 2.145353 3.377793 4.008603 4.289155 19 O 3.947678 2.935082 3.852919 4.375886 4.023980 20 O 4.375930 3.857011 2.932237 3.947534 4.641853 21 C 4.822284 3.937762 3.933865 4.822034 5.003064 22 H 5.372127 4.299199 4.295100 5.371386 5.715362 23 H 5.641445 4.852070 4.848618 5.641627 5.654658 6 7 8 9 10 6 H 0.000000 7 H 2.895887 0.000000 8 H 2.279604 1.746880 0.000000 9 C 3.895440 3.336446 4.281278 0.000000 10 H 3.755417 3.435852 4.500762 1.081342 0.000000 11 C 4.279853 2.806727 3.894217 1.383383 2.212531 12 H 4.498422 2.340692 3.757007 2.211853 2.692241 13 H 4.224553 2.504779 2.586258 3.750517 4.484129 14 H 2.585893 4.212758 4.222051 2.704878 2.635248 15 C 3.501607 3.387629 3.003105 3.158277 3.975076 16 H 4.543925 4.289807 3.864562 3.899029 4.831877 17 C 3.006456 3.845241 3.497309 2.833144 3.464401 18 H 3.867919 4.923801 4.539210 3.429977 4.079546 19 O 4.900335 4.645841 5.405196 1.392275 2.109286 20 O 5.406791 4.026219 4.899152 2.259517 3.257718 21 C 5.826449 5.006180 5.824655 2.244500 3.162767 22 H 6.288127 5.717664 6.285104 3.087346 4.045410 23 H 6.683494 5.658508 6.682642 2.865993 3.567993 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 2.701347 2.635141 0.000000 14 H 3.752104 4.484887 4.890562 0.000000 15 C 2.831902 3.465617 2.135029 3.385432 0.000000 16 H 3.428835 4.081282 2.458423 4.269002 1.087084 17 C 3.158602 3.976329 3.385355 2.134947 1.411436 18 H 3.900087 4.833654 4.269022 2.458092 2.167310 19 O 2.259476 3.257184 4.538877 3.072517 3.556528 20 O 1.392818 2.109373 3.068507 4.543202 3.071090 21 C 2.244927 3.162550 4.309318 4.314118 3.694186 22 H 3.087521 4.045389 4.644442 4.649831 3.736785 23 H 2.867011 3.567999 5.127458 5.131595 4.757478 16 17 18 19 20 16 H 0.000000 17 C 2.167377 0.000000 18 H 2.490805 1.087097 0.000000 19 O 4.012236 3.070598 3.227205 0.000000 20 O 3.227364 3.559770 4.016723 2.288695 0.000000 21 C 3.830776 3.695973 3.833778 1.420682 1.420478 22 H 3.603847 3.738944 3.607732 2.062362 2.062547 23 H 4.888704 4.758926 4.891157 2.075139 2.074950 21 22 23 21 C 0.000000 22 H 1.093581 0.000000 23 H 1.104482 1.806707 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082666 0.776551 -0.709919 2 6 0 1.105376 1.366690 0.285333 3 6 0 1.100925 -1.366043 0.288440 4 6 0 2.082158 -0.781094 -0.706255 5 1 0 1.880534 1.167329 -1.716300 6 1 0 3.088536 1.137741 -0.454984 7 1 0 1.883387 -1.176317 -1.711531 8 1 0 3.086702 -1.141843 -0.445659 9 6 0 -0.756658 0.691229 -0.890371 10 1 0 -0.450174 1.345448 -1.694962 11 6 0 -0.756001 -0.692153 -0.888768 12 1 0 -0.451021 -1.346793 -1.693704 13 1 0 0.960962 -2.444913 0.241343 14 1 0 0.967210 2.445641 0.235098 15 6 0 0.814127 -0.703602 1.467974 16 1 0 0.371427 -1.241555 2.302465 17 6 0 0.816170 0.707831 1.466033 18 1 0 0.374985 1.249245 2.299104 19 8 0 -1.797791 1.144562 -0.084788 20 8 0 -1.799084 -1.144133 -0.084012 21 6 0 -2.587070 0.000633 0.209833 22 1 0 -2.850268 0.001436 1.271269 23 1 0 -3.497442 0.000891 -0.415549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528344 0.9986171 0.9271223 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0796306817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000854 0.000180 0.000333 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585669 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -0.000018606 0.000001308 -0.000010275 2 6 0.000048287 -0.000031727 -0.000021911 3 6 -0.000036506 -0.000005600 0.000048124 4 6 0.000049558 0.000015344 -0.000009683 5 1 0.000002062 0.000005292 0.000004078 6 1 0.000007322 -0.000006115 0.000000580 7 1 0.000004221 -0.000003444 -0.000001323 8 1 -0.000000956 0.000004272 -0.000003168 9 6 -0.000221578 0.000040633 -0.000092619 10 1 -0.000001851 0.000016151 -0.000024164 11 6 0.000012444 -0.000024654 -0.000197411 12 1 -0.000026123 -0.000003454 0.000006234 13 1 0.000005442 -0.000001224 0.000004255 14 1 -0.000024697 -0.000005124 0.000022403 15 6 0.000010293 0.000029973 -0.000035348 16 1 0.000027533 -0.000004340 -0.000015792 17 6 -0.000018342 -0.000009466 0.000031091 18 1 0.000012995 0.000000794 -0.000010060 19 8 0.000105620 0.000048986 0.000086692 20 8 -0.000079594 -0.000042445 0.000102148 21 6 0.000129457 -0.000028149 0.000117469 22 1 0.000031070 0.000012220 0.000027784 23 1 -0.000018051 -0.000009230 -0.000029105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221578 RMS 0.000052729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193288 RMS 0.000027595 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 -0.00081 0.00219 0.00407 0.00482 Eigenvalues --- 0.01344 0.01452 0.01499 0.01610 0.02305 Eigenvalues --- 0.02370 0.02528 0.02853 0.03211 0.03493 Eigenvalues --- 0.03607 0.04080 0.04362 0.04644 0.05187 Eigenvalues --- 0.05189 0.05475 0.07190 0.07200 0.07503 Eigenvalues --- 0.07542 0.07946 0.08524 0.09178 0.09436 Eigenvalues --- 0.09589 0.10170 0.10658 0.10958 0.11805 Eigenvalues --- 0.11868 0.12631 0.14564 0.18600 0.18979 Eigenvalues --- 0.23122 0.25513 0.25799 0.25891 0.28658 Eigenvalues --- 0.29160 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31969 0.32758 0.33977 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37487 0.38793 0.39129 Eigenvalues --- 0.41528 0.41591 0.43838 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D68 1 0.56368 0.56174 -0.17387 0.17379 0.15665 D72 R15 D28 D53 D61 1 -0.15618 -0.12335 0.11783 -0.11654 -0.11312 RFO step: Lambda0=1.387706467D-09 Lambda=-8.13160879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06143241 RMS(Int)= 0.00232344 Iteration 2 RMS(Cart)= 0.00287201 RMS(Int)= 0.00062793 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00062792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86210 0.00001 0.00000 -0.00117 -0.00123 2.86087 R2 2.94353 0.00003 0.00000 0.00094 0.00082 2.94435 R3 2.07558 -0.00001 0.00000 0.00130 0.00130 2.07687 R4 2.07631 0.00000 0.00000 -0.00036 -0.00036 2.07595 R5 4.35281 -0.00002 0.00000 0.03286 0.03278 4.38560 R6 2.05776 0.00000 0.00000 0.00039 0.00039 2.05815 R7 2.61288 0.00001 0.00000 -0.00062 -0.00052 2.61236 R8 2.86242 -0.00002 0.00000 0.00031 0.00028 2.86271 R9 4.34560 -0.00003 0.00000 -0.05050 -0.05051 4.29509 R10 2.05778 0.00000 0.00000 -0.00039 -0.00039 2.05739 R11 2.61328 -0.00003 0.00000 -0.00069 -0.00054 2.61274 R12 2.07551 0.00000 0.00000 -0.00184 -0.00184 2.07367 R13 2.07626 0.00000 0.00000 0.00038 0.00038 2.07664 R14 2.04344 0.00001 0.00000 -0.00041 -0.00041 2.04303 R15 2.61421 -0.00007 0.00000 -0.00188 -0.00239 2.61182 R16 2.63102 0.00019 0.00000 0.00728 0.00710 2.63812 R17 2.04360 0.00000 0.00000 0.00065 0.00065 2.04425 R18 2.63204 0.00008 0.00000 0.01344 0.01338 2.64543 R19 2.05429 0.00000 0.00000 -0.00020 -0.00020 2.05409 R20 2.66723 0.00001 0.00000 0.00060 0.00086 2.66808 R21 2.05431 0.00000 0.00000 -0.00032 -0.00032 2.05399 R22 2.68470 0.00002 0.00000 0.00062 0.00088 2.68558 R23 2.68431 0.00006 0.00000 -0.00088 -0.00055 2.68377 R24 2.06657 0.00003 0.00000 0.00115 0.00115 2.06772 R25 2.08717 0.00000 0.00000 0.00076 0.00076 2.08793 A1 1.96914 -0.00001 0.00000 -0.00202 -0.00562 1.96351 A2 1.92274 0.00000 0.00000 -0.00762 -0.00651 1.91623 A3 1.88617 0.00000 0.00000 0.01151 0.01264 1.89881 A4 1.93679 0.00000 0.00000 0.00127 0.00215 1.93895 A5 1.90549 0.00001 0.00000 0.00157 0.00279 1.90829 A6 1.83808 0.00000 0.00000 -0.00445 -0.00498 1.83310 A7 1.64281 -0.00001 0.00000 -0.02669 -0.02718 1.61563 A8 2.02376 0.00001 0.00000 -0.00285 -0.00205 2.02171 A9 2.10648 0.00000 0.00000 0.01919 0.01773 2.12421 A10 1.73599 0.00002 0.00000 0.01643 0.01666 1.75265 A11 1.69818 -0.00002 0.00000 -0.02039 -0.01984 1.67835 A12 2.07716 -0.00001 0.00000 -0.00329 -0.00319 2.07397 A13 1.64462 -0.00001 0.00000 0.03031 0.02984 1.67446 A14 2.02358 0.00001 0.00000 0.00497 0.00569 2.02927 A15 2.10537 0.00001 0.00000 -0.01658 -0.01784 2.08754 A16 1.73596 0.00000 0.00000 -0.01108 -0.01095 1.72500 A17 1.69995 -0.00001 0.00000 0.00936 0.00986 1.70981 A18 2.07697 -0.00001 0.00000 -0.00043 -0.00036 2.07661 A19 1.96918 0.00000 0.00000 0.00190 -0.00182 1.96736 A20 1.93665 0.00000 0.00000 -0.00214 -0.00110 1.93555 A21 1.90562 0.00000 0.00000 -0.00085 0.00028 1.90589 A22 1.92288 0.00000 0.00000 0.00697 0.00825 1.93113 A23 1.88570 0.00000 0.00000 -0.01089 -0.00987 1.87583 A24 1.83839 0.00000 0.00000 0.00484 0.00429 1.84268 A25 1.54404 0.00002 0.00000 -0.01465 -0.01413 1.52991 A26 1.86739 0.00002 0.00000 -0.00777 -0.00893 1.85846 A27 1.78614 -0.00002 0.00000 0.00453 0.00525 1.79139 A28 2.22148 -0.00001 0.00000 0.00829 0.00805 2.22953 A29 2.03250 0.00004 0.00000 0.00770 0.00775 2.04025 A30 1.90212 -0.00004 0.00000 -0.00510 -0.00511 1.89701 A31 1.86923 0.00001 0.00000 0.00963 0.00843 1.87766 A32 1.54671 0.00000 0.00000 0.02531 0.02576 1.57247 A33 1.78632 -0.00005 0.00000 -0.03530 -0.03468 1.75164 A34 2.22008 0.00000 0.00000 -0.00183 -0.00226 2.21782 A35 1.90162 -0.00001 0.00000 -0.00237 -0.00229 1.89933 A36 2.03178 0.00003 0.00000 0.00183 0.00219 2.03396 A37 2.09690 -0.00001 0.00000 0.00310 0.00345 2.10035 A38 2.06866 0.00001 0.00000 -0.00365 -0.00437 2.06430 A39 2.09036 0.00000 0.00000 -0.00002 0.00036 2.09072 A40 2.06916 -0.00001 0.00000 0.00411 0.00335 2.07250 A41 2.09665 0.00000 0.00000 -0.00588 -0.00554 2.09111 A42 2.09024 0.00001 0.00000 -0.00078 -0.00039 2.08984 A43 1.84758 0.00007 0.00000 0.00161 0.00079 1.84837 A44 1.84777 0.00009 0.00000 0.00095 0.00042 1.84819 A45 1.87320 -0.00010 0.00000 -0.00845 -0.00860 1.86461 A46 1.91177 0.00005 0.00000 0.00299 0.00301 1.91478 A47 1.91805 0.00000 0.00000 -0.00201 -0.00197 1.91608 A48 1.91228 0.00004 0.00000 0.00474 0.00472 1.91700 A49 1.91803 0.00001 0.00000 -0.00072 -0.00066 1.91737 A50 1.92965 0.00000 0.00000 0.00316 0.00315 1.93280 D1 -1.21502 0.00002 0.00000 -0.08716 -0.08653 -1.30155 D2 -3.00606 -0.00001 0.00000 -0.09141 -0.09103 -3.09709 D3 0.54790 -0.00001 0.00000 -0.12407 -0.12401 0.42388 D4 0.96007 0.00001 0.00000 -0.09281 -0.09273 0.86734 D5 -0.83098 -0.00001 0.00000 -0.09706 -0.09722 -0.92820 D6 2.72298 -0.00001 0.00000 -0.12972 -0.13021 2.59277 D7 2.95965 0.00001 0.00000 -0.09574 -0.09515 2.86451 D8 1.16861 -0.00001 0.00000 -0.09999 -0.09964 1.06896 D9 -1.56062 -0.00001 0.00000 -0.13266 -0.13263 -1.69325 D10 0.00349 0.00000 0.00000 0.15786 0.15767 0.16116 D11 2.17098 0.00000 0.00000 0.16683 0.16633 2.33732 D12 -2.09349 0.00000 0.00000 0.17098 0.17108 -1.92241 D13 -2.16390 0.00000 0.00000 0.16844 0.16876 -1.99514 D14 0.00360 0.00000 0.00000 0.17741 0.17743 0.18103 D15 2.02231 0.00000 0.00000 0.18156 0.18217 2.20448 D16 2.10094 -0.00001 0.00000 0.17219 0.17193 2.27286 D17 -2.01475 0.00000 0.00000 0.18116 0.18059 -1.83416 D18 0.00396 0.00000 0.00000 0.18530 0.18534 0.18930 D19 -1.12026 0.00000 0.00000 -0.04939 -0.04996 -1.17021 D20 1.12623 0.00000 0.00000 -0.04761 -0.04824 1.07800 D21 3.12501 -0.00004 0.00000 -0.05427 -0.05504 3.06997 D22 0.92500 0.00001 0.00000 -0.05557 -0.05564 0.86935 D23 -3.11170 0.00001 0.00000 -0.05379 -0.05392 3.11756 D24 -1.11292 -0.00003 0.00000 -0.06045 -0.06072 -1.17365 D25 3.03921 0.00000 0.00000 -0.06044 -0.06039 2.97882 D26 -0.99749 0.00000 0.00000 -0.05867 -0.05867 -1.05615 D27 1.00129 -0.00004 0.00000 -0.06532 -0.06547 0.93582 D28 -0.58004 0.00001 0.00000 0.02455 0.02528 -0.55476 D29 2.81027 0.00002 0.00000 0.03609 0.03669 2.84696 D30 1.15183 -0.00001 0.00000 -0.01542 -0.01582 1.13601 D31 -1.74105 0.00000 0.00000 -0.00388 -0.00441 -1.74546 D32 2.98628 0.00000 0.00000 -0.00942 -0.00912 2.97716 D33 0.09340 0.00001 0.00000 0.00212 0.00229 0.09569 D34 1.21219 0.00000 0.00000 -0.09116 -0.09162 1.12057 D35 -0.96285 0.00000 0.00000 -0.09509 -0.09516 -1.05801 D36 -2.96262 0.00000 0.00000 -0.09849 -0.09909 -3.06170 D37 3.00410 0.00000 0.00000 -0.08712 -0.08727 2.91683 D38 0.82905 0.00000 0.00000 -0.09105 -0.09080 0.73825 D39 -1.17071 0.00000 0.00000 -0.09445 -0.09473 -1.26544 D40 -0.55372 0.00002 0.00000 -0.11773 -0.11766 -0.67138 D41 -2.72876 0.00001 0.00000 -0.12165 -0.12120 -2.84996 D42 1.55466 0.00001 0.00000 -0.12505 -0.12512 1.42953 D43 -1.12812 -0.00001 0.00000 -0.04563 -0.04491 -1.17303 D44 1.11826 0.00000 0.00000 -0.03602 -0.03522 1.08304 D45 -3.12712 0.00002 0.00000 -0.03119 -0.03042 3.12565 D46 3.10961 -0.00001 0.00000 -0.05569 -0.05556 3.05405 D47 -0.92720 -0.00001 0.00000 -0.04608 -0.04586 -0.97306 D48 1.11061 0.00002 0.00000 -0.04125 -0.04107 1.06954 D49 0.99512 0.00000 0.00000 -0.05500 -0.05505 0.94007 D50 -3.04169 0.00001 0.00000 -0.04540 -0.04535 -3.08704 D51 -1.00388 0.00003 0.00000 -0.04057 -0.04056 -1.04444 D52 -2.80825 -0.00002 0.00000 0.01526 0.01474 -2.79351 D53 0.58258 -0.00002 0.00000 0.01783 0.01720 0.59978 D54 1.74007 -0.00001 0.00000 -0.02265 -0.02222 1.71784 D55 -1.15229 0.00000 0.00000 -0.02008 -0.01977 -1.17205 D56 -0.09537 0.00000 0.00000 -0.01517 -0.01522 -0.11058 D57 -2.98772 0.00000 0.00000 -0.01260 -0.01276 -3.00048 D58 0.00137 0.00000 0.00000 0.06681 0.06688 0.06826 D59 -1.77269 -0.00001 0.00000 0.02566 0.02613 -1.74656 D60 1.92146 -0.00006 0.00000 0.02973 0.03000 1.95146 D61 1.77099 0.00003 0.00000 0.04451 0.04410 1.81509 D62 -0.00308 0.00002 0.00000 0.00337 0.00335 0.00027 D63 -2.59211 -0.00003 0.00000 0.00744 0.00722 -2.58489 D64 -1.91785 0.00003 0.00000 0.06761 0.06735 -1.85050 D65 2.59127 0.00002 0.00000 0.02646 0.02660 2.61787 D66 0.00223 -0.00003 0.00000 0.03053 0.03047 0.03270 D67 -2.15844 0.00002 0.00000 -0.03883 -0.03804 -2.19648 D68 2.47561 0.00000 0.00000 -0.02636 -0.02653 2.44908 D69 -0.18524 0.00002 0.00000 -0.04742 -0.04761 -0.23285 D70 2.15691 0.00001 0.00000 -0.00729 -0.00794 2.14898 D71 0.18175 0.00003 0.00000 -0.00072 -0.00069 0.18107 D72 -2.47418 -0.00001 0.00000 0.00398 0.00412 -2.47007 D73 -0.00052 0.00001 0.00000 0.02657 0.02661 0.02609 D74 2.89330 0.00000 0.00000 0.01432 0.01446 2.90776 D75 -2.89383 0.00002 0.00000 0.02867 0.02860 -2.86523 D76 -0.00001 0.00000 0.00000 0.01642 0.01644 0.01643 D77 0.29617 -0.00002 0.00000 0.04625 0.04639 0.34256 D78 2.37097 -0.00001 0.00000 0.04869 0.04871 2.41968 D79 -1.78902 0.00003 0.00000 0.05325 0.05330 -1.73572 D80 -0.29485 0.00000 0.00000 -0.02762 -0.02769 -0.32253 D81 -2.36932 -0.00002 0.00000 -0.02892 -0.02889 -2.39821 D82 1.79036 -0.00005 0.00000 -0.03544 -0.03545 1.75491 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.294711 0.001800 NO RMS Displacement 0.061363 0.001200 NO Predicted change in Energy=-2.361101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169624 -0.411815 -0.076728 2 6 0 -1.223785 -1.022096 0.935625 3 6 0 -1.142052 1.708500 0.920355 4 6 0 -2.211192 1.143409 0.007957 5 1 0 -1.898304 -0.745752 -1.088037 6 1 0 -3.178029 -0.812519 0.094616 7 1 0 -2.143622 1.591792 -0.991310 8 1 0 -3.185603 1.457677 0.407158 9 6 0 0.650653 -0.375393 -0.270268 10 1 0 0.343760 -1.073483 -1.036634 11 6 0 0.624986 1.005428 -0.324302 12 1 0 0.290411 1.619636 -1.149550 13 1 0 -0.973749 2.782331 0.858085 14 1 0 -1.119874 -2.105503 0.895205 15 6 0 -0.825528 1.047692 2.092846 16 1 0 -0.321080 1.572632 2.899997 17 6 0 -0.884312 -0.362941 2.102375 18 1 0 -0.437956 -0.915638 2.924992 19 8 0 1.700130 -0.771149 0.560927 20 8 0 1.685970 1.507116 0.438808 21 6 0 2.499375 0.387401 0.757475 22 1 0 2.816045 0.444155 1.803302 23 1 0 3.375175 0.356095 0.084594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513907 0.000000 3 C 2.558478 2.731862 0.000000 4 C 1.558082 2.554399 1.514879 0.000000 5 H 1.099034 2.150942 3.260201 2.206362 0.000000 6 H 1.098547 2.137824 3.344037 2.183560 1.743796 7 H 2.202629 3.375143 2.161301 1.097337 2.352371 8 H 2.182054 3.205820 2.121882 1.098910 2.957676 9 C 2.827144 2.320759 2.995661 3.251819 2.702424 10 H 2.770618 2.519850 3.711721 3.540277 2.266474 11 C 3.143201 3.019309 2.272863 2.858906 3.164951 12 H 3.365933 3.690460 2.518800 2.797254 3.223247 13 H 3.536461 3.813423 1.088723 2.222622 4.133953 14 H 2.217026 1.089128 3.814150 3.540283 2.527474 15 C 2.940035 2.404536 1.382603 2.505193 3.805958 16 H 4.026913 3.377313 2.147426 3.481472 4.875137 17 C 2.530395 1.382401 2.398847 2.901083 3.369489 18 H 3.501832 2.141597 3.376451 3.986619 4.273860 19 O 3.938364 2.958488 3.788911 4.389732 3.958340 20 O 4.337474 3.887212 2.875788 3.937739 4.500411 21 C 4.809801 3.985015 3.877090 4.829365 4.901993 22 H 5.396673 4.384402 4.247905 5.383802 5.656925 23 H 5.600045 4.875869 4.788825 5.642095 5.513503 6 7 8 9 10 6 H 0.000000 7 H 2.833716 0.000000 8 H 2.291621 1.749121 0.000000 9 C 3.870792 3.492519 4.305335 0.000000 10 H 3.708211 3.645932 4.576867 1.081124 0.000000 11 C 4.235959 2.907561 3.906425 1.382116 2.215486 12 H 4.415133 2.439330 3.812118 2.209763 2.696013 13 H 4.285404 2.491234 2.617316 3.726001 4.493673 14 H 2.559053 4.275159 4.147490 2.736124 2.634254 15 C 3.603828 3.397857 2.929093 3.128673 3.957306 16 H 4.660608 4.297010 3.799073 3.845731 4.789676 17 C 3.081291 3.870106 3.388856 2.825900 3.444766 18 H 3.940769 4.953173 4.418334 3.418570 4.041098 19 O 4.900571 4.771515 5.372308 1.396033 2.117391 20 O 5.399784 4.088788 4.871927 2.262413 3.261587 21 C 5.840558 5.105509 5.795446 2.248529 3.162228 22 H 6.358283 5.807341 6.244695 3.108098 4.059637 23 H 6.656595 5.756878 6.660431 2.843242 3.534165 11 12 13 14 15 11 C 0.000000 12 H 1.081770 0.000000 13 H 2.666717 2.642075 0.000000 14 H 3.769565 4.477341 4.890158 0.000000 15 C 2.819288 3.476431 2.134380 3.385797 0.000000 16 H 3.407765 4.095725 2.461453 4.264497 1.086978 17 C 3.168466 3.985674 3.383635 2.132902 1.411889 18 H 3.921511 4.853867 4.270147 2.449658 2.167335 19 O 2.257385 3.260198 4.457034 3.137621 3.468992 20 O 1.399899 2.117340 2.979274 4.596964 3.042127 21 C 2.250674 3.167755 4.220000 4.396874 3.643375 22 H 3.105232 4.059546 4.552256 4.776699 3.702586 23 H 2.855236 3.554634 5.039648 5.188644 4.707153 16 17 18 19 20 16 H 0.000000 17 C 2.167919 0.000000 18 H 2.491139 1.086926 0.000000 19 O 3.879413 3.036781 3.190782 0.000000 20 O 3.176475 3.587606 4.069633 2.281579 0.000000 21 C 3.734989 3.717676 3.876075 1.421148 1.420189 22 H 3.509665 3.799143 3.700776 2.065363 2.066106 23 H 4.802994 4.767776 4.921904 2.074452 2.074544 21 22 23 21 C 0.000000 22 H 1.094192 0.000000 23 H 1.104886 1.809513 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070791 0.713098 -0.766951 2 6 0 1.153452 1.372019 0.241129 3 6 0 1.044242 -1.356104 0.333236 4 6 0 2.098727 -0.838077 -0.623094 5 1 0 1.780740 1.010810 -1.784356 6 1 0 3.086642 1.109194 -0.632937 7 1 0 2.004847 -1.323796 -1.602589 8 1 0 3.078466 -1.147255 -0.233064 9 6 0 -0.753269 0.699683 -0.898301 10 1 0 -0.456291 1.364439 -1.697509 11 6 0 -0.742530 -0.682391 -0.899430 12 1 0 -0.432222 -1.331449 -1.707304 13 1 0 0.863940 -2.429658 0.316173 14 1 0 1.059466 2.454128 0.161080 15 6 0 0.760042 -0.647327 1.485823 16 1 0 0.268181 -1.135372 2.323322 17 6 0 0.833053 0.761912 1.439522 18 1 0 0.410327 1.350614 2.249548 19 8 0 -1.780314 1.138402 -0.060679 20 8 0 -1.791499 -1.142894 -0.094870 21 6 0 -2.586554 -0.003046 0.197655 22 1 0 -2.880809 -0.016127 1.251457 23 1 0 -3.476515 0.011809 -0.456961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9592278 1.0040265 0.9319127 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8870592705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.015262 0.002562 0.004583 Ang= 1.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490282081 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000254790 0.000970167 -0.000022064 2 6 0.000042331 -0.000328688 0.000268152 3 6 -0.000740430 0.000453602 -0.000207549 4 6 -0.000227832 -0.000866999 -0.000091982 5 1 -0.000328459 0.000103181 -0.000141813 6 1 -0.000125803 0.000311160 0.000472061 7 1 0.000285717 -0.000110012 -0.000188649 8 1 -0.000181578 -0.000234142 -0.000278091 9 6 0.003135037 -0.000904296 0.002709144 10 1 0.000226568 -0.000155214 0.000232560 11 6 0.002233878 0.001227418 0.002440583 12 1 0.000527736 0.000158178 0.000115194 13 1 -0.000051440 0.000033880 -0.000120868 14 1 0.000206285 0.000035092 -0.000196640 15 6 0.000504654 -0.000676039 0.000500053 16 1 -0.000152985 -0.000055380 0.000100395 17 6 -0.000097049 0.000345961 -0.000411010 18 1 -0.000279174 -0.000025768 0.000237287 19 8 -0.001040996 -0.000962530 -0.001526331 20 8 -0.000568939 0.000696823 -0.001337944 21 6 -0.002663878 0.000011250 -0.002470239 22 1 -0.000636007 -0.000108919 -0.000507620 23 1 0.000187155 0.000081276 0.000425370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135037 RMS 0.000909034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003427547 RMS 0.000557584 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00076 0.00219 0.00407 0.00484 Eigenvalues --- 0.01344 0.01453 0.01499 0.01611 0.02304 Eigenvalues --- 0.02370 0.02528 0.02854 0.03213 0.03492 Eigenvalues --- 0.03602 0.04078 0.04362 0.04642 0.05185 Eigenvalues --- 0.05187 0.05473 0.07194 0.07197 0.07503 Eigenvalues --- 0.07543 0.07945 0.08523 0.09163 0.09423 Eigenvalues --- 0.09601 0.10163 0.10658 0.10960 0.11798 Eigenvalues --- 0.11859 0.12613 0.14545 0.18522 0.18967 Eigenvalues --- 0.23042 0.25500 0.25720 0.25826 0.28627 Eigenvalues --- 0.29031 0.29881 0.30409 0.31505 0.31908 Eigenvalues --- 0.31950 0.32760 0.33980 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37546 0.38792 0.39148 Eigenvalues --- 0.41500 0.41553 0.43832 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 -0.56286 -0.56226 0.17441 -0.17368 0.15721 D68 R15 D28 D61 D53 1 -0.15576 0.12311 -0.11925 0.11531 0.11528 RFO step: Lambda0=5.493577999D-07 Lambda=-4.69609264D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800036 RMS(Int)= 0.00090575 Iteration 2 RMS(Cart)= 0.00111089 RMS(Int)= 0.00024516 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00024516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00044 0.00000 0.00148 0.00145 2.86232 R2 2.94435 -0.00125 0.00000 -0.00185 -0.00191 2.94244 R3 2.07687 0.00002 0.00000 -0.00079 -0.00079 2.07608 R4 2.07595 0.00008 0.00000 0.00027 0.00027 2.07622 R5 4.38560 0.00051 0.00000 -0.02149 -0.02153 4.36407 R6 2.05815 -0.00001 0.00000 -0.00025 -0.00025 2.05790 R7 2.61236 -0.00008 0.00000 0.00058 0.00063 2.61299 R8 2.86271 0.00030 0.00000 0.00003 0.00002 2.86272 R9 4.29509 0.00055 0.00000 0.03535 0.03536 4.33045 R10 2.05739 0.00003 0.00000 0.00023 0.00023 2.05762 R11 2.61274 0.00075 0.00000 0.00093 0.00098 2.61372 R12 2.07367 0.00014 0.00000 0.00130 0.00130 2.07496 R13 2.07664 -0.00001 0.00000 -0.00022 -0.00022 2.07642 R14 2.04303 -0.00013 0.00000 0.00034 0.00034 2.04337 R15 2.61182 0.00166 0.00000 0.00322 0.00304 2.61486 R16 2.63812 -0.00343 0.00000 -0.00784 -0.00790 2.63022 R17 2.04425 -0.00016 0.00000 -0.00046 -0.00046 2.04379 R18 2.64543 -0.00297 0.00000 -0.01158 -0.01159 2.63383 R19 2.05409 -0.00002 0.00000 0.00013 0.00013 2.05422 R20 2.66808 -0.00020 0.00000 -0.00107 -0.00096 2.66712 R21 2.05399 0.00008 0.00000 0.00030 0.00030 2.05429 R22 2.68558 -0.00070 0.00000 -0.00087 -0.00078 2.68480 R23 2.68377 -0.00089 0.00000 -0.00031 -0.00020 2.68357 R24 2.06772 -0.00068 0.00000 -0.00133 -0.00133 2.06639 R25 2.08793 -0.00011 0.00000 -0.00062 -0.00062 2.08731 A1 1.96351 0.00031 0.00000 0.00639 0.00495 1.96846 A2 1.91623 0.00005 0.00000 0.00381 0.00424 1.92047 A3 1.89881 -0.00004 0.00000 -0.00926 -0.00880 1.89001 A4 1.93895 -0.00023 0.00000 -0.00235 -0.00199 1.93695 A5 1.90829 -0.00024 0.00000 -0.00306 -0.00257 1.90571 A6 1.83310 0.00013 0.00000 0.00401 0.00380 1.83690 A7 1.61563 0.00028 0.00000 0.01843 0.01821 1.63384 A8 2.02171 0.00000 0.00000 0.00046 0.00076 2.02247 A9 2.12421 -0.00024 0.00000 -0.01118 -0.01175 2.11246 A10 1.75265 -0.00022 0.00000 -0.01015 -0.01006 1.74259 A11 1.67835 0.00007 0.00000 0.01257 0.01281 1.69116 A12 2.07397 0.00018 0.00000 0.00246 0.00247 2.07644 A13 1.67446 0.00026 0.00000 -0.01878 -0.01891 1.65555 A14 2.02927 -0.00006 0.00000 -0.00380 -0.00353 2.02574 A15 2.08754 -0.00018 0.00000 0.01178 0.01124 2.09878 A16 1.72500 -0.00016 0.00000 0.00618 0.00621 1.73121 A17 1.70981 -0.00004 0.00000 -0.00689 -0.00668 1.70313 A18 2.07661 0.00021 0.00000 0.00075 0.00079 2.07740 A19 1.96736 0.00008 0.00000 0.00352 0.00208 1.96944 A20 1.93555 -0.00007 0.00000 0.00005 0.00044 1.93600 A21 1.90589 -0.00025 0.00000 -0.00174 -0.00130 1.90459 A22 1.93113 0.00003 0.00000 -0.00579 -0.00529 1.92583 A23 1.87583 0.00015 0.00000 0.00595 0.00635 1.88218 A24 1.84268 0.00006 0.00000 -0.00212 -0.00234 1.84035 A25 1.52991 -0.00001 0.00000 0.00826 0.00846 1.53837 A26 1.85846 -0.00023 0.00000 0.00630 0.00586 1.86433 A27 1.79139 0.00028 0.00000 -0.00041 -0.00015 1.79124 A28 2.22953 -0.00008 0.00000 -0.00642 -0.00652 2.22301 A29 2.04025 -0.00060 0.00000 -0.00558 -0.00558 2.03467 A30 1.89701 0.00063 0.00000 0.00398 0.00396 1.90097 A31 1.87766 -0.00022 0.00000 -0.00497 -0.00542 1.87225 A32 1.57247 -0.00002 0.00000 -0.01658 -0.01642 1.55605 A33 1.75164 0.00044 0.00000 0.02346 0.02367 1.77531 A34 2.21782 -0.00002 0.00000 0.00086 0.00069 2.21851 A35 1.89933 0.00048 0.00000 0.00220 0.00222 1.90155 A36 2.03396 -0.00058 0.00000 -0.00233 -0.00218 2.03178 A37 2.10035 0.00017 0.00000 -0.00205 -0.00191 2.09844 A38 2.06430 -0.00013 0.00000 0.00335 0.00306 2.06736 A39 2.09072 0.00000 0.00000 -0.00053 -0.00038 2.09034 A40 2.07250 0.00010 0.00000 -0.00157 -0.00186 2.07065 A41 2.09111 0.00003 0.00000 0.00365 0.00377 2.09487 A42 2.08984 -0.00007 0.00000 -0.00002 0.00013 2.08997 A43 1.84837 -0.00172 0.00000 -0.00164 -0.00197 1.84641 A44 1.84819 -0.00178 0.00000 -0.00163 -0.00183 1.84635 A45 1.86461 0.00228 0.00000 0.00778 0.00771 1.87232 A46 1.91478 -0.00102 0.00000 -0.00364 -0.00362 1.91115 A47 1.91608 -0.00012 0.00000 0.00195 0.00194 1.91802 A48 1.91700 -0.00090 0.00000 -0.00428 -0.00427 1.91272 A49 1.91737 -0.00021 0.00000 0.00089 0.00090 1.91827 A50 1.93280 0.00004 0.00000 -0.00236 -0.00237 1.93043 D1 -1.30155 -0.00004 0.00000 0.05345 0.05367 -1.24788 D2 -3.09709 0.00006 0.00000 0.05542 0.05556 -3.04153 D3 0.42388 0.00018 0.00000 0.07841 0.07839 0.50227 D4 0.86734 -0.00008 0.00000 0.05783 0.05785 0.92519 D5 -0.92820 0.00002 0.00000 0.05980 0.05975 -0.86845 D6 2.59277 0.00014 0.00000 0.08278 0.08257 2.67534 D7 2.86451 0.00009 0.00000 0.05956 0.05979 2.92430 D8 1.06896 0.00019 0.00000 0.06153 0.06169 1.13065 D9 -1.69325 0.00031 0.00000 0.08452 0.08451 -1.60873 D10 0.16116 -0.00011 0.00000 -0.09872 -0.09879 0.06237 D11 2.33732 -0.00006 0.00000 -0.10367 -0.10387 2.23345 D12 -1.92241 -0.00017 0.00000 -0.10726 -0.10722 -2.02963 D13 -1.99514 -0.00023 0.00000 -0.10665 -0.10652 -2.10165 D14 0.18103 -0.00018 0.00000 -0.11160 -0.11160 0.06943 D15 2.20448 -0.00030 0.00000 -0.11519 -0.11495 2.08953 D16 2.27286 -0.00012 0.00000 -0.10836 -0.10847 2.16440 D17 -1.83416 -0.00007 0.00000 -0.11332 -0.11355 -1.94771 D18 0.18930 -0.00019 0.00000 -0.11690 -0.11690 0.07240 D19 -1.17021 -0.00016 0.00000 0.03095 0.03075 -1.13946 D20 1.07800 -0.00029 0.00000 0.02819 0.02796 1.10595 D21 3.06997 0.00044 0.00000 0.03481 0.03453 3.10450 D22 0.86935 -0.00012 0.00000 0.03419 0.03416 0.90352 D23 3.11756 -0.00026 0.00000 0.03143 0.03137 -3.13425 D24 -1.17365 0.00047 0.00000 0.03805 0.03794 -1.13570 D25 2.97882 0.00003 0.00000 0.03788 0.03787 3.01670 D26 -1.05615 -0.00010 0.00000 0.03511 0.03508 -1.02107 D27 0.93582 0.00063 0.00000 0.04173 0.04165 0.97747 D28 -0.55476 -0.00007 0.00000 -0.01787 -0.01756 -0.57232 D29 2.84696 -0.00028 0.00000 -0.02672 -0.02646 2.82049 D30 1.13601 0.00026 0.00000 0.01000 0.00984 1.14585 D31 -1.74546 0.00005 0.00000 0.00115 0.00093 -1.74453 D32 2.97716 0.00010 0.00000 0.00631 0.00644 2.98360 D33 0.09569 -0.00012 0.00000 -0.00254 -0.00247 0.09322 D34 1.12057 0.00014 0.00000 0.05722 0.05702 1.17759 D35 -1.05801 0.00015 0.00000 0.05899 0.05896 -0.99905 D36 -3.06170 -0.00002 0.00000 0.06119 0.06096 -3.00074 D37 2.91683 0.00008 0.00000 0.05346 0.05338 2.97021 D38 0.73825 0.00009 0.00000 0.05522 0.05533 0.79358 D39 -1.26544 -0.00008 0.00000 0.05743 0.05733 -1.20812 D40 -0.67138 0.00007 0.00000 0.07393 0.07391 -0.59747 D41 -2.84996 0.00008 0.00000 0.07570 0.07585 -2.77410 D42 1.42953 -0.00009 0.00000 0.07790 0.07786 1.50739 D43 -1.17303 0.00021 0.00000 0.02619 0.02647 -1.14655 D44 1.08304 0.00012 0.00000 0.01901 0.01934 1.10238 D45 3.12565 -0.00043 0.00000 0.01545 0.01574 3.14139 D46 3.05405 0.00024 0.00000 0.03321 0.03325 3.08730 D47 -0.97306 0.00016 0.00000 0.02603 0.02611 -0.94695 D48 1.06954 -0.00040 0.00000 0.02246 0.02252 1.09206 D49 0.94007 0.00008 0.00000 0.03266 0.03263 0.97270 D50 -3.08704 -0.00001 0.00000 0.02549 0.02549 -3.06155 D51 -1.04444 -0.00056 0.00000 0.02192 0.02190 -1.02254 D52 -2.79351 0.00016 0.00000 -0.00814 -0.00832 -2.80183 D53 0.59978 -0.00004 0.00000 -0.01148 -0.01173 0.58805 D54 1.71784 -0.00008 0.00000 0.01515 0.01530 1.73314 D55 -1.17205 -0.00028 0.00000 0.01181 0.01189 -1.16016 D56 -0.11058 0.00007 0.00000 0.01184 0.01182 -0.09876 D57 -3.00048 -0.00012 0.00000 0.00850 0.00841 -2.99207 D58 0.06826 -0.00008 0.00000 -0.04005 -0.04000 0.02826 D59 -1.74656 0.00015 0.00000 -0.01376 -0.01358 -1.76014 D60 1.95146 0.00054 0.00000 -0.01448 -0.01438 1.93708 D61 1.81509 -0.00033 0.00000 -0.02653 -0.02668 1.78840 D62 0.00027 -0.00010 0.00000 -0.00024 -0.00026 0.00001 D63 -2.58489 0.00029 0.00000 -0.00096 -0.00106 -2.58596 D64 -1.85050 -0.00057 0.00000 -0.04426 -0.04435 -1.89485 D65 2.61787 -0.00034 0.00000 -0.01798 -0.01793 2.59994 D66 0.03270 0.00005 0.00000 -0.01870 -0.01873 0.01397 D67 -2.19648 -0.00006 0.00000 0.02233 0.02258 -2.17390 D68 2.44908 -0.00004 0.00000 0.01448 0.01439 2.46347 D69 -0.23285 0.00005 0.00000 0.03073 0.03064 -0.20221 D70 2.14898 0.00009 0.00000 0.00487 0.00467 2.15364 D71 0.18107 -0.00002 0.00000 -0.00083 -0.00083 0.18024 D72 -2.47007 0.00016 0.00000 -0.00242 -0.00237 -2.47244 D73 0.02609 0.00003 0.00000 -0.01484 -0.01479 0.01130 D74 2.90776 0.00026 0.00000 -0.00543 -0.00536 2.90240 D75 -2.86523 -0.00019 0.00000 -0.01793 -0.01796 -2.88319 D76 0.01643 0.00004 0.00000 -0.00853 -0.00852 0.00791 D77 0.34256 0.00042 0.00000 -0.03027 -0.03023 0.31233 D78 2.41968 0.00010 0.00000 -0.03287 -0.03287 2.38681 D79 -1.73572 -0.00059 0.00000 -0.03691 -0.03691 -1.77262 D80 -0.32253 -0.00038 0.00000 0.01873 0.01872 -0.30382 D81 -2.39821 0.00000 0.00000 0.02090 0.02093 -2.37728 D82 1.75491 0.00068 0.00000 0.02606 0.02607 1.78097 Item Value Threshold Converged? Maximum Force 0.003428 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.185202 0.001800 NO RMS Displacement 0.037983 0.001200 NO Predicted change in Energy=-2.863224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182292 -0.422205 -0.050572 2 6 0 -1.198438 -1.019788 0.933892 3 6 0 -1.166665 1.713100 0.928995 4 6 0 -2.198355 1.134432 -0.017390 5 1 0 -1.972588 -0.791893 -1.063642 6 1 0 -3.185298 -0.798969 0.192620 7 1 0 -2.066985 1.549527 -1.025403 8 1 0 -3.188475 1.477263 0.313485 9 6 0 0.647732 -0.356626 -0.284729 10 1 0 0.327238 -1.028177 -1.069283 11 6 0 0.636868 1.026877 -0.307001 12 1 0 0.304908 1.663918 -1.115505 13 1 0 -1.016498 2.790068 0.872641 14 1 0 -1.074901 -2.100677 0.885634 15 6 0 -0.847266 1.051372 2.100797 16 1 0 -0.367567 1.584964 2.917400 17 6 0 -0.870851 -0.359806 2.103963 18 1 0 -0.415553 -0.905019 2.926886 19 8 0 1.706972 -0.786850 0.509100 20 8 0 1.701155 1.500258 0.458362 21 6 0 2.503467 0.365015 0.748462 22 1 0 2.805299 0.388190 1.799213 23 1 0 3.389890 0.352598 0.089563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514676 0.000000 3 C 2.559410 2.733077 0.000000 4 C 1.557073 2.558404 1.514888 0.000000 5 H 1.098615 2.154387 3.300773 2.203711 0.000000 6 H 1.098687 2.132102 3.305695 2.180872 1.746113 7 H 2.202571 3.345832 2.158010 1.098023 2.343634 8 H 2.180119 3.252755 2.126543 1.098795 2.919576 9 C 2.840452 2.309364 3.008144 3.224117 2.768075 10 H 2.775377 2.518028 3.706678 3.487402 2.311939 11 C 3.180135 3.016123 2.291576 2.852005 3.269510 12 H 3.416454 3.696262 2.519510 2.784338 3.349729 13 H 3.539788 3.814690 1.088847 2.220377 4.182553 14 H 2.218122 1.088996 3.815127 3.541684 2.513649 15 C 2.929525 2.403059 1.383119 2.513773 3.831142 16 H 4.016318 3.377778 2.146795 3.488230 4.906550 17 C 2.523052 1.382735 2.401040 2.914644 3.381456 18 H 3.495673 2.144320 3.377911 4.000812 4.285028 19 O 3.946210 2.945524 3.831952 4.384072 4.001588 20 O 4.363031 3.870969 2.913965 3.945420 4.589863 21 C 4.818144 3.956787 3.914051 4.825522 4.965605 22 H 5.380940 4.331408 4.276584 5.375265 5.693571 23 H 5.627538 4.863033 4.828852 5.643685 5.603206 6 7 8 9 10 6 H 0.000000 7 H 2.872219 0.000000 8 H 2.279441 1.748023 0.000000 9 C 3.887885 3.398780 4.293890 0.000000 10 H 3.739364 3.518350 4.533157 1.081305 0.000000 11 C 4.265242 2.846065 3.901423 1.383725 2.213638 12 H 4.467499 2.376358 3.778965 2.211406 2.692584 13 H 4.248213 2.499008 2.598768 3.743107 4.489509 14 H 2.574584 4.237957 4.194783 2.716418 2.633999 15 C 3.539957 3.392492 2.976093 3.147731 3.969054 16 H 4.587719 4.293597 3.840507 3.879979 4.817146 17 C 3.033605 3.856063 3.457168 2.830540 3.457113 18 H 3.893449 4.936863 4.493799 3.427212 4.066481 19 O 4.902511 4.696393 5.397210 1.391850 2.110260 20 O 5.406892 4.050045 4.891830 2.260510 3.257964 21 C 5.833170 5.043679 5.815884 2.243213 3.159296 22 H 6.314883 5.750332 6.270470 3.090739 4.046623 23 H 6.676064 5.696778 6.677567 2.857014 3.553773 11 12 13 14 15 11 C 0.000000 12 H 1.081526 0.000000 13 H 2.689613 2.639518 0.000000 14 H 3.759538 4.481139 4.891111 0.000000 15 C 2.828558 3.470924 2.135432 3.385831 0.000000 16 H 3.423026 4.089349 2.460574 4.267593 1.087047 17 C 3.163677 3.980307 3.385125 2.134618 1.411379 18 H 3.911245 4.843494 4.270214 2.455820 2.167087 19 O 2.258484 3.257513 4.510410 3.099474 3.526569 20 O 1.393763 2.110296 3.036589 4.566813 3.064888 21 C 2.244160 3.161517 4.276267 4.347778 3.677949 22 H 3.089685 4.046607 4.608003 4.699473 3.724512 23 H 2.862001 3.562144 5.096149 5.156225 4.742029 16 17 18 19 20 16 H 0.000000 17 C 2.167281 0.000000 18 H 2.490464 1.087086 0.000000 19 O 3.965996 3.061230 3.219436 0.000000 20 O 3.214600 3.575340 4.044678 2.287679 0.000000 21 C 3.799395 3.707934 3.857356 1.420737 1.420085 22 H 3.570671 3.763835 3.649373 2.061901 2.062453 23 H 4.861469 4.766472 4.910540 2.075228 2.074841 21 22 23 21 C 0.000000 22 H 1.093489 0.000000 23 H 1.104558 1.807185 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077912 0.751477 -0.735109 2 6 0 1.123835 1.369739 0.265756 3 6 0 1.080996 -1.362683 0.307513 4 6 0 2.088645 -0.804449 -0.676307 5 1 0 1.841979 1.105192 -1.748113 6 1 0 3.088712 1.127756 -0.525798 7 1 0 1.928011 -1.235666 -1.673254 8 1 0 3.086088 -1.146143 -0.366951 9 6 0 -0.757710 0.694640 -0.890614 10 1 0 -0.456172 1.351609 -1.694783 11 6 0 -0.753002 -0.689077 -0.889995 12 1 0 -0.445899 -1.340955 -1.696495 13 1 0 0.925028 -2.439760 0.273338 14 1 0 1.003350 2.450216 0.202796 15 6 0 0.796514 -0.680134 1.476366 16 1 0 0.337264 -1.197922 2.314612 17 6 0 0.825829 0.730782 1.455245 18 1 0 0.395463 1.291636 2.281068 19 8 0 -1.793044 1.142733 -0.075419 20 8 0 -1.797780 -1.144906 -0.087976 21 6 0 -2.587280 -0.001425 0.204909 22 1 0 -2.860265 -0.005770 1.263767 23 1 0 -3.491388 0.003983 -0.429605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546375 0.9998084 0.9279571 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2789993619 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008929 -0.002040 -0.002877 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490557476 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000043854 -0.000153618 -0.000000408 2 6 0.000029540 0.000135845 0.000003525 3 6 -0.000008315 -0.000119713 0.000016006 4 6 -0.000030180 0.000129393 0.000077977 5 1 -0.000103101 -0.000081505 0.000003726 6 1 0.000023168 -0.000001094 0.000073756 7 1 0.000105630 -0.000004635 0.000019063 8 1 -0.000001261 0.000091239 -0.000118501 9 6 -0.000123628 0.000178935 -0.000046946 10 1 -0.000048725 -0.000011285 0.000019206 11 6 -0.000160462 -0.000133134 0.000019173 12 1 0.000044606 0.000012674 -0.000016578 13 1 -0.000047660 0.000005181 0.000005529 14 1 0.000068789 0.000016421 -0.000038873 15 6 0.000007375 0.000008428 -0.000029942 16 1 -0.000025622 0.000006253 0.000007935 17 6 -0.000081357 -0.000039563 -0.000029671 18 1 -0.000018398 -0.000007614 0.000007422 19 8 0.000174037 -0.000030353 -0.000081204 20 8 0.000105673 0.000014697 -0.000032780 21 6 0.000019657 -0.000010984 0.000140421 22 1 0.000033604 -0.000006891 0.000009266 23 1 -0.000007223 0.000001321 -0.000008099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178935 RMS 0.000069269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152556 RMS 0.000036345 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00078 0.00220 0.00407 0.00483 Eigenvalues --- 0.01344 0.01453 0.01499 0.01611 0.02305 Eigenvalues --- 0.02370 0.02528 0.02854 0.03214 0.03493 Eigenvalues --- 0.03606 0.04079 0.04363 0.04643 0.05188 Eigenvalues --- 0.05189 0.05475 0.07195 0.07199 0.07503 Eigenvalues --- 0.07544 0.07945 0.08524 0.09178 0.09432 Eigenvalues --- 0.09604 0.10171 0.10658 0.10958 0.11804 Eigenvalues --- 0.11867 0.12626 0.14561 0.18587 0.18977 Eigenvalues --- 0.23098 0.25519 0.25774 0.25881 0.28657 Eigenvalues --- 0.29119 0.29884 0.30413 0.31509 0.31911 Eigenvalues --- 0.31975 0.32760 0.33982 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37593 0.38793 0.39159 Eigenvalues --- 0.41525 0.41582 0.43839 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D72 1 -0.56352 -0.56172 0.17393 -0.17385 0.15651 D68 R15 D28 D53 D61 1 -0.15620 0.12328 -0.11847 0.11601 0.11369 RFO step: Lambda0=4.177035835D-10 Lambda=-5.11605481D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02053464 RMS(Int)= 0.00025162 Iteration 2 RMS(Cart)= 0.00031625 RMS(Int)= 0.00006686 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00007 0.00000 -0.00053 -0.00052 2.86180 R2 2.94244 0.00013 0.00000 0.00177 0.00178 2.94422 R3 2.07608 0.00000 0.00000 -0.00045 -0.00045 2.07564 R4 2.07622 0.00000 0.00000 0.00011 0.00011 2.07633 R5 4.36407 0.00001 0.00000 -0.00352 -0.00352 4.36054 R6 2.05790 -0.00001 0.00000 -0.00015 -0.00015 2.05775 R7 2.61299 -0.00006 0.00000 -0.00073 -0.00073 2.61226 R8 2.86272 -0.00007 0.00000 -0.00042 -0.00042 2.86230 R9 4.33045 0.00002 0.00000 0.00651 0.00651 4.33696 R10 2.05762 0.00000 0.00000 0.00018 0.00018 2.05781 R11 2.61372 -0.00004 0.00000 -0.00033 -0.00032 2.61340 R12 2.07496 -0.00001 0.00000 0.00046 0.00046 2.07542 R13 2.07642 -0.00001 0.00000 -0.00023 -0.00023 2.07619 R14 2.04337 0.00001 0.00000 -0.00008 -0.00008 2.04329 R15 2.61486 -0.00010 0.00000 -0.00114 -0.00121 2.61365 R16 2.63022 0.00015 0.00000 0.00146 0.00143 2.63165 R17 2.04379 0.00001 0.00000 -0.00001 -0.00001 2.04378 R18 2.63383 0.00014 0.00000 -0.00010 -0.00011 2.63372 R19 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R20 2.66712 -0.00001 0.00000 0.00012 0.00013 2.66725 R21 2.05429 0.00000 0.00000 0.00006 0.00006 2.05435 R22 2.68480 -0.00001 0.00000 -0.00007 -0.00003 2.68477 R23 2.68357 0.00002 0.00000 0.00069 0.00074 2.68431 R24 2.06639 0.00002 0.00000 0.00031 0.00031 2.06670 R25 2.08731 0.00000 0.00000 -0.00008 -0.00008 2.08723 A1 1.96846 -0.00003 0.00000 0.00086 0.00048 1.96895 A2 1.92047 -0.00001 0.00000 0.00162 0.00174 1.92221 A3 1.89001 0.00000 0.00000 -0.00342 -0.00331 1.88670 A4 1.93695 0.00004 0.00000 0.00018 0.00028 1.93723 A5 1.90571 0.00003 0.00000 0.00005 0.00018 1.90589 A6 1.83690 -0.00002 0.00000 0.00056 0.00050 1.83740 A7 1.63384 -0.00002 0.00000 0.00632 0.00626 1.64010 A8 2.02247 -0.00002 0.00000 0.00110 0.00119 2.02367 A9 2.11246 0.00002 0.00000 -0.00439 -0.00452 2.10794 A10 1.74259 -0.00002 0.00000 -0.00610 -0.00607 1.73652 A11 1.69116 0.00004 0.00000 0.00555 0.00559 1.69675 A12 2.07644 0.00000 0.00000 0.00084 0.00085 2.07730 A13 1.65555 -0.00003 0.00000 -0.00871 -0.00879 1.64676 A14 2.02574 -0.00003 0.00000 -0.00257 -0.00248 2.02326 A15 2.09878 0.00003 0.00000 0.00589 0.00579 2.10457 A16 1.73121 0.00000 0.00000 0.00412 0.00415 1.73536 A17 1.70313 0.00004 0.00000 -0.00107 -0.00101 1.70211 A18 2.07740 0.00000 0.00000 -0.00088 -0.00088 2.07652 A19 1.96944 -0.00003 0.00000 -0.00023 -0.00061 1.96883 A20 1.93600 0.00003 0.00000 0.00047 0.00057 1.93657 A21 1.90459 0.00005 0.00000 0.00163 0.00175 1.90634 A22 1.92583 -0.00002 0.00000 -0.00308 -0.00296 1.92287 A23 1.88218 0.00000 0.00000 0.00305 0.00317 1.88535 A24 1.84035 -0.00002 0.00000 -0.00180 -0.00185 1.83849 A25 1.53837 -0.00003 0.00000 0.00242 0.00247 1.54084 A26 1.86433 0.00000 0.00000 0.00119 0.00105 1.86538 A27 1.79124 0.00006 0.00000 -0.00407 -0.00399 1.78725 A28 2.22301 0.00002 0.00000 0.00031 0.00029 2.22330 A29 2.03467 -0.00002 0.00000 -0.00176 -0.00175 2.03292 A30 1.90097 -0.00002 0.00000 0.00128 0.00129 1.90226 A31 1.87225 0.00000 0.00000 -0.00086 -0.00101 1.87124 A32 1.55605 -0.00002 0.00000 -0.00637 -0.00631 1.54974 A33 1.77531 0.00005 0.00000 0.00946 0.00954 1.78485 A34 2.21851 0.00001 0.00000 0.00054 0.00051 2.21902 A35 1.90155 -0.00002 0.00000 -0.00058 -0.00057 1.90098 A36 2.03178 -0.00001 0.00000 -0.00046 -0.00044 2.03135 A37 2.09844 0.00000 0.00000 -0.00133 -0.00129 2.09715 A38 2.06736 -0.00001 0.00000 0.00076 0.00067 2.06803 A39 2.09034 0.00001 0.00000 0.00008 0.00012 2.09046 A40 2.07065 0.00000 0.00000 -0.00103 -0.00112 2.06953 A41 2.09487 0.00000 0.00000 0.00137 0.00141 2.09629 A42 2.08997 0.00000 0.00000 0.00028 0.00032 2.09029 A43 1.84641 0.00006 0.00000 0.00120 0.00112 1.84752 A44 1.84635 0.00006 0.00000 0.00161 0.00156 1.84791 A45 1.87232 -0.00006 0.00000 0.00021 0.00020 1.87252 A46 1.91115 0.00004 0.00000 0.00121 0.00120 1.91235 A47 1.91802 -0.00001 0.00000 -0.00061 -0.00060 1.91743 A48 1.91272 0.00005 0.00000 0.00045 0.00044 1.91317 A49 1.91827 -0.00001 0.00000 -0.00060 -0.00059 1.91769 A50 1.93043 -0.00001 0.00000 -0.00063 -0.00063 1.92981 D1 -1.24788 0.00000 0.00000 0.02873 0.02878 -1.21910 D2 -3.04153 0.00004 0.00000 0.03217 0.03220 -3.00933 D3 0.50227 0.00005 0.00000 0.03845 0.03845 0.54072 D4 0.92519 0.00002 0.00000 0.03083 0.03083 0.95603 D5 -0.86845 0.00005 0.00000 0.03427 0.03425 -0.83421 D6 2.67534 0.00007 0.00000 0.04055 0.04050 2.71585 D7 2.92430 -0.00001 0.00000 0.03047 0.03053 2.95483 D8 1.13065 0.00002 0.00000 0.03391 0.03394 1.16460 D9 -1.60873 0.00003 0.00000 0.04018 0.04019 -1.56854 D10 0.06237 -0.00003 0.00000 -0.04992 -0.04991 0.01245 D11 2.23345 -0.00006 0.00000 -0.05380 -0.05383 2.17961 D12 -2.02963 -0.00004 0.00000 -0.05474 -0.05472 -2.08435 D13 -2.10165 -0.00002 0.00000 -0.05283 -0.05278 -2.15444 D14 0.06943 -0.00005 0.00000 -0.05670 -0.05670 0.01272 D15 2.08953 -0.00003 0.00000 -0.05765 -0.05759 2.03195 D16 2.16440 -0.00004 0.00000 -0.05364 -0.05366 2.11074 D17 -1.94771 -0.00006 0.00000 -0.05752 -0.05758 -2.00529 D18 0.07240 -0.00005 0.00000 -0.05846 -0.05846 0.01394 D19 -1.13946 0.00004 0.00000 0.01723 0.01716 -1.12230 D20 1.10595 0.00005 0.00000 0.01868 0.01858 1.12454 D21 3.10450 0.00006 0.00000 0.01878 0.01869 3.12319 D22 0.90352 0.00000 0.00000 0.01882 0.01882 0.92233 D23 -3.13425 0.00002 0.00000 0.02026 0.02024 -3.11402 D24 -1.13570 0.00002 0.00000 0.02037 0.02034 -1.11536 D25 3.01670 0.00001 0.00000 0.01972 0.01973 3.03643 D26 -1.02107 0.00002 0.00000 0.02117 0.02115 -0.99992 D27 0.97747 0.00003 0.00000 0.02127 0.02126 0.99873 D28 -0.57232 -0.00003 0.00000 -0.00539 -0.00533 -0.57765 D29 2.82049 -0.00003 0.00000 -0.00820 -0.00815 2.81234 D30 1.14585 -0.00002 0.00000 0.00465 0.00460 1.15045 D31 -1.74453 -0.00002 0.00000 0.00184 0.00178 -1.74275 D32 2.98360 -0.00002 0.00000 0.00107 0.00109 2.98469 D33 0.09322 -0.00001 0.00000 -0.00174 -0.00173 0.09149 D34 1.17759 0.00003 0.00000 0.03097 0.03091 1.20850 D35 -0.99905 0.00004 0.00000 0.03289 0.03288 -0.96617 D36 -3.00074 0.00007 0.00000 0.03494 0.03488 -2.96587 D37 2.97021 0.00001 0.00000 0.03059 0.03056 3.00078 D38 0.79358 0.00002 0.00000 0.03251 0.03253 0.82611 D39 -1.20812 0.00005 0.00000 0.03456 0.03453 -1.17358 D40 -0.59747 0.00000 0.00000 0.03634 0.03634 -0.56112 D41 -2.77410 0.00000 0.00000 0.03826 0.03831 -2.73579 D42 1.50739 0.00004 0.00000 0.04031 0.04031 1.54770 D43 -1.14655 -0.00003 0.00000 0.01588 0.01598 -1.13057 D44 1.10238 -0.00002 0.00000 0.01379 0.01388 1.11626 D45 3.14139 -0.00004 0.00000 0.01272 0.01281 -3.12898 D46 3.08730 0.00001 0.00000 0.01975 0.01979 3.10709 D47 -0.94695 0.00002 0.00000 0.01767 0.01768 -0.92927 D48 1.09206 0.00000 0.00000 0.01659 0.01662 1.10868 D49 0.97270 0.00000 0.00000 0.01991 0.01993 0.99263 D50 -3.06155 0.00000 0.00000 0.01783 0.01782 -3.04373 D51 -1.02254 -0.00001 0.00000 0.01676 0.01676 -1.00578 D52 -2.80183 0.00002 0.00000 -0.00492 -0.00498 -2.80681 D53 0.58805 0.00003 0.00000 -0.00272 -0.00278 0.58527 D54 1.73314 0.00002 0.00000 0.00462 0.00467 1.73782 D55 -1.16016 0.00003 0.00000 0.00682 0.00687 -1.15329 D56 -0.09876 0.00000 0.00000 0.00066 0.00065 -0.09811 D57 -2.99207 0.00001 0.00000 0.00286 0.00285 -2.98921 D58 0.02826 -0.00001 0.00000 -0.02390 -0.02389 0.00436 D59 -1.76014 0.00000 0.00000 -0.01488 -0.01482 -1.77496 D60 1.93708 0.00004 0.00000 -0.01370 -0.01366 1.92342 D61 1.78840 -0.00004 0.00000 -0.01952 -0.01957 1.76884 D62 0.00001 -0.00002 0.00000 -0.01050 -0.01049 -0.01048 D63 -2.58596 0.00002 0.00000 -0.00932 -0.00933 -2.59529 D64 -1.89485 -0.00007 0.00000 -0.02036 -0.02039 -1.91525 D65 2.59994 -0.00005 0.00000 -0.01134 -0.01132 2.58862 D66 0.01397 -0.00001 0.00000 -0.01016 -0.01016 0.00381 D67 -2.17390 0.00001 0.00000 0.01391 0.01401 -2.15988 D68 2.46347 0.00002 0.00000 0.01370 0.01369 2.47716 D69 -0.20221 0.00003 0.00000 0.01384 0.01384 -0.18838 D70 2.15364 0.00001 0.00000 0.00534 0.00525 2.15889 D71 0.18024 -0.00001 0.00000 0.00215 0.00217 0.18240 D72 -2.47244 0.00001 0.00000 0.00282 0.00284 -2.46960 D73 0.01130 -0.00001 0.00000 -0.01202 -0.01203 -0.00073 D74 2.90240 -0.00001 0.00000 -0.00906 -0.00906 2.89334 D75 -2.88319 0.00000 0.00000 -0.00962 -0.00963 -2.89282 D76 0.00791 -0.00001 0.00000 -0.00666 -0.00666 0.00125 D77 0.31233 -0.00005 0.00000 -0.01274 -0.01271 0.29962 D78 2.38681 0.00000 0.00000 -0.01141 -0.01140 2.37541 D79 -1.77262 0.00001 0.00000 -0.01180 -0.01179 -1.78441 D80 -0.30382 0.00004 0.00000 0.00646 0.00644 -0.29737 D81 -2.37728 0.00000 0.00000 0.00465 0.00464 -2.37264 D82 1.78097 -0.00002 0.00000 0.00552 0.00552 1.78649 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.095521 0.001800 NO RMS Displacement 0.020540 0.001200 NO Predicted change in Energy=-2.706927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189171 -0.429139 -0.036270 2 6 0 -1.187405 -1.018574 0.934522 3 6 0 -1.177519 1.713718 0.931066 4 6 0 -2.190527 1.128867 -0.031211 5 1 0 -2.010451 -0.819243 -1.047366 6 1 0 -3.188235 -0.792246 0.241697 7 1 0 -2.025330 1.525113 -1.042094 8 1 0 -3.186010 1.488825 0.262937 9 6 0 0.644018 -0.343949 -0.296463 10 1 0 0.313647 -1.002255 -1.088057 11 6 0 0.639641 1.039130 -0.297744 12 1 0 0.312312 1.690352 -1.096780 13 1 0 -1.038180 2.792412 0.878129 14 1 0 -1.051393 -2.097693 0.882209 15 6 0 -0.858288 1.053702 2.103679 16 1 0 -0.389894 1.592431 2.923462 17 6 0 -0.863164 -0.357737 2.104588 18 1 0 -0.399451 -0.898504 2.925783 19 8 0 1.708709 -0.793051 0.480777 20 8 0 1.705729 1.495090 0.475544 21 6 0 2.505181 0.352826 0.747313 22 1 0 2.803151 0.355138 1.799588 23 1 0 3.394425 0.352358 0.092181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514399 0.000000 3 C 2.559495 2.732312 0.000000 4 C 1.558014 2.559374 1.514666 0.000000 5 H 1.098380 2.155230 3.320220 2.204570 0.000000 6 H 1.098744 2.129448 3.286040 2.181873 1.746307 7 H 2.204002 3.328584 2.155856 1.098265 2.344409 8 H 2.182155 3.276049 2.128617 1.098672 2.902760 9 C 2.846388 2.307500 3.009786 3.205338 2.799280 10 H 2.774674 2.518779 3.698235 3.453910 2.331647 11 C 3.197868 3.015083 2.295019 2.844107 3.322419 12 H 3.445916 3.703190 2.516406 2.777572 3.419902 13 H 3.541087 3.814324 1.088944 2.218600 4.206768 14 H 2.218607 1.088914 3.813810 3.541560 2.505492 15 C 2.923944 2.401994 1.382950 2.517591 3.842458 16 H 4.010505 3.377759 2.145857 3.491026 4.920351 17 C 2.519259 1.382350 2.401436 2.921219 3.385863 18 H 3.492443 2.144856 3.377571 4.007743 4.288067 19 O 3.948828 2.940106 3.849281 4.377208 4.020952 20 O 4.374341 3.859974 2.927186 3.946104 4.635233 21 C 4.823112 3.943473 3.930403 4.822656 4.998554 22 H 5.376685 4.308128 4.294857 5.374691 5.714462 23 H 5.639485 4.856148 4.843521 5.640026 5.646583 6 7 8 9 10 6 H 0.000000 7 H 2.893202 0.000000 8 H 2.281171 1.746884 0.000000 9 C 3.895735 3.342869 4.282652 0.000000 10 H 3.751736 3.443909 4.503140 1.081265 0.000000 11 C 4.277565 2.809324 3.892582 1.383086 2.213169 12 H 4.495402 2.344112 3.758684 2.211089 2.692621 13 H 4.228185 2.503551 2.586692 3.747828 4.482502 14 H 2.584674 4.216185 4.219384 2.709115 2.635387 15 C 3.507585 3.388230 2.999325 3.157694 3.973357 16 H 4.550742 4.290084 3.861009 3.896981 4.829042 17 C 3.010833 3.846734 3.492432 2.834931 3.463129 18 H 3.872070 4.925592 4.533763 3.432088 4.078012 19 O 4.902777 4.651459 5.404877 1.392610 2.109788 20 O 5.407168 4.028018 4.896362 2.259488 3.258753 21 C 5.829392 5.010165 5.823639 2.244746 3.163486 22 H 6.296047 5.723480 6.286223 3.089337 4.047053 23 H 6.683104 5.660007 6.680034 2.863674 3.566390 11 12 13 14 15 11 C 0.000000 12 H 1.081523 0.000000 13 H 2.696620 2.634128 0.000000 14 H 3.753870 4.486131 4.890125 0.000000 15 C 2.830342 3.466780 2.134818 3.385346 0.000000 16 H 3.426697 4.082282 2.458377 4.268642 1.087045 17 C 3.159250 3.978085 3.385007 2.134733 1.411448 18 H 3.901957 4.836299 4.268926 2.457493 2.167371 19 O 2.259622 3.256670 4.534186 3.079188 3.554403 20 O 1.393707 2.109962 3.061725 4.546997 3.069174 21 C 2.245751 3.162013 4.303964 4.321163 3.693762 22 H 3.089891 4.046730 4.641683 4.659986 3.739866 23 H 2.865752 3.564166 5.120505 5.137333 4.756425 16 17 18 19 20 16 H 0.000000 17 C 2.167417 0.000000 18 H 2.490955 1.087116 0.000000 19 O 4.007664 3.072587 3.230094 0.000000 20 O 3.223882 3.561736 4.020540 2.288149 0.000000 21 C 3.828016 3.700383 3.840370 1.420719 1.420475 22 H 3.604098 3.747410 3.618921 2.062863 2.063230 23 H 4.886206 4.762466 4.897698 2.074755 2.074728 21 22 23 21 C 0.000000 22 H 1.093652 0.000000 23 H 1.104515 1.806890 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082600 0.772669 -0.713702 2 6 0 1.110410 1.367076 0.283762 3 6 0 1.096210 -1.365191 0.290090 4 6 0 2.081698 -0.785310 -0.703270 5 1 0 1.875144 1.159597 -1.720522 6 1 0 3.089886 1.135084 -0.466174 7 1 0 1.886551 -1.184748 -1.707537 8 1 0 3.084760 -1.145894 -0.436950 9 6 0 -0.757088 0.691246 -0.891083 10 1 0 -0.448868 1.346290 -1.694234 11 6 0 -0.754884 -0.691835 -0.887685 12 1 0 -0.451944 -1.346330 -1.693634 13 1 0 0.953725 -2.443831 0.244978 14 1 0 0.974599 2.446231 0.231677 15 6 0 0.812245 -0.700635 1.469191 16 1 0 0.367067 -1.235779 2.304118 17 6 0 0.819324 0.710789 1.465052 18 1 0 0.380532 1.255131 2.297503 19 8 0 -1.798023 1.144761 -0.084771 20 8 0 -1.798729 -1.143387 -0.082136 21 6 0 -2.588171 0.001115 0.208798 22 1 0 -2.855407 0.002901 1.269297 23 1 0 -3.496096 0.000798 -0.420190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530070 0.9984754 0.9270585 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0652281802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005403 -0.000550 -0.001254 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583581 A.U. after 11 cycles NFock= 11 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 -0.000083712 0.000139173 -0.000022109 2 6 0.000072990 -0.000152983 -0.000145134 3 6 -0.000116540 0.000164149 0.000100038 4 6 0.000085654 -0.000180410 -0.000079261 5 1 -0.000005162 0.000053610 -0.000020818 6 1 -0.000009304 0.000047534 0.000039689 7 1 0.000002910 -0.000031869 -0.000024514 8 1 -0.000031103 -0.000064660 0.000017794 9 6 0.000100086 -0.000264650 0.000210445 10 1 0.000076114 0.000040663 -0.000049571 11 6 0.000374479 0.000225501 -0.000003112 12 1 -0.000070818 0.000014655 0.000055419 13 1 0.000037579 -0.000003018 -0.000016283 14 1 -0.000044340 -0.000016864 0.000037907 15 6 0.000057650 -0.000023408 -0.000033247 16 1 0.000014559 -0.000000735 0.000001412 17 6 0.000029701 0.000051648 0.000127922 18 1 0.000011119 0.000012711 -0.000006217 19 8 -0.000201348 -0.000029575 0.000003268 20 8 -0.000172243 -0.000048553 0.000035256 21 6 -0.000075551 0.000061793 -0.000245911 22 1 -0.000084057 0.000020689 -0.000018739 23 1 0.000031335 -0.000015402 0.000035766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374479 RMS 0.000101238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265600 RMS 0.000050372 Search for a saddle point. Step number 11 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 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00064 0.00293 0.00410 0.00455 Eigenvalues --- 0.01344 0.01453 0.01499 0.01610 0.02303 Eigenvalues --- 0.02369 0.02530 0.02851 0.03209 0.03491 Eigenvalues --- 0.03607 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05475 0.07183 0.07201 0.07503 Eigenvalues --- 0.07534 0.07949 0.08524 0.09177 0.09435 Eigenvalues --- 0.09609 0.10208 0.10658 0.10958 0.11804 Eigenvalues --- 0.11868 0.12630 0.14564 0.18599 0.18978 Eigenvalues --- 0.23119 0.25513 0.25808 0.25891 0.28660 Eigenvalues --- 0.29148 0.29885 0.30413 0.31510 0.31912 Eigenvalues --- 0.31970 0.32767 0.33989 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37703 0.38793 0.39193 Eigenvalues --- 0.41533 0.41588 0.43840 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 -0.56269 -0.56239 -0.17452 0.17340 0.15659 D68 R15 D28 D53 D3 1 -0.15532 0.12331 -0.11795 0.11686 0.11286 RFO step: Lambda0=8.306476479D-10 Lambda=-7.01420179D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456068 RMS(Int)= 0.00001523 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86180 0.00008 0.00000 0.00057 0.00056 2.86236 R2 2.94422 -0.00016 0.00000 -0.00060 -0.00060 2.94362 R3 2.07564 0.00000 0.00000 -0.00009 -0.00009 2.07555 R4 2.07633 0.00000 0.00000 -0.00010 -0.00010 2.07623 R5 4.36054 -0.00002 0.00000 -0.01630 -0.01630 4.34424 R6 2.05775 0.00001 0.00000 0.00005 0.00005 2.05780 R7 2.61226 0.00014 0.00000 0.00116 0.00117 2.61343 R8 2.86230 0.00008 0.00000 -0.00023 -0.00023 2.86207 R9 4.33696 -0.00001 0.00000 0.01693 0.01693 4.35389 R10 2.05781 0.00000 0.00000 -0.00007 -0.00007 2.05774 R11 2.61340 0.00003 0.00000 -0.00071 -0.00071 2.61269 R12 2.07542 0.00001 0.00000 0.00010 0.00010 2.07552 R13 2.07619 0.00001 0.00000 0.00016 0.00016 2.07635 R14 2.04329 -0.00001 0.00000 0.00035 0.00035 2.04364 R15 2.61365 0.00019 0.00000 0.00056 0.00056 2.61422 R16 2.63165 -0.00026 0.00000 0.00077 0.00077 2.63242 R17 2.04378 -0.00001 0.00000 -0.00037 -0.00037 2.04341 R18 2.63372 -0.00027 0.00000 -0.00253 -0.00253 2.63119 R19 2.05422 0.00001 0.00000 0.00012 0.00012 2.05434 R20 2.66725 0.00002 0.00000 0.00004 0.00004 2.66730 R21 2.05435 -0.00001 0.00000 -0.00010 -0.00010 2.05426 R22 2.68477 0.00001 0.00000 -0.00049 -0.00049 2.68428 R23 2.68431 -0.00007 0.00000 0.00041 0.00041 2.68471 R24 2.06670 -0.00004 0.00000 -0.00014 -0.00014 2.06657 R25 2.08723 0.00001 0.00000 -0.00004 -0.00004 2.08719 A1 1.96895 0.00003 0.00000 0.00013 0.00011 1.96905 A2 1.92221 0.00002 0.00000 0.00046 0.00047 1.92269 A3 1.88670 0.00001 0.00000 -0.00069 -0.00069 1.88602 A4 1.93723 -0.00004 0.00000 -0.00056 -0.00055 1.93668 A5 1.90589 -0.00003 0.00000 -0.00020 -0.00020 1.90569 A6 1.83740 0.00002 0.00000 0.00091 0.00090 1.83831 A7 1.64010 0.00003 0.00000 0.00421 0.00421 1.64431 A8 2.02367 0.00003 0.00000 -0.00024 -0.00025 2.02342 A9 2.10794 -0.00004 0.00000 -0.00220 -0.00222 2.10573 A10 1.73652 0.00002 0.00000 -0.00031 -0.00031 1.73621 A11 1.69675 -0.00004 0.00000 0.00319 0.00320 1.69995 A12 2.07730 0.00001 0.00000 -0.00049 -0.00049 2.07680 A13 1.64676 0.00001 0.00000 -0.00369 -0.00368 1.64308 A14 2.02326 0.00004 0.00000 0.00067 0.00067 2.02393 A15 2.10457 -0.00003 0.00000 0.00166 0.00164 2.10621 A16 1.73536 -0.00001 0.00000 0.00034 0.00034 1.73571 A17 1.70211 -0.00003 0.00000 -0.00407 -0.00407 1.69805 A18 2.07652 0.00000 0.00000 0.00081 0.00081 2.07733 A19 1.96883 0.00006 0.00000 0.00046 0.00044 1.96927 A20 1.93657 -0.00004 0.00000 0.00018 0.00019 1.93676 A21 1.90634 -0.00006 0.00000 -0.00088 -0.00088 1.90547 A22 1.92287 0.00002 0.00000 0.00003 0.00004 1.92291 A23 1.88535 0.00000 0.00000 0.00049 0.00050 1.88585 A24 1.83849 0.00003 0.00000 -0.00035 -0.00035 1.83814 A25 1.54084 0.00005 0.00000 0.00623 0.00624 1.54709 A26 1.86538 -0.00001 0.00000 0.00425 0.00424 1.86962 A27 1.78725 -0.00005 0.00000 -0.00092 -0.00091 1.78634 A28 2.22330 -0.00004 0.00000 -0.00337 -0.00340 2.21990 A29 2.03292 0.00001 0.00000 -0.00104 -0.00106 2.03186 A30 1.90226 0.00003 0.00000 -0.00097 -0.00097 1.90128 A31 1.87124 -0.00001 0.00000 -0.00420 -0.00420 1.86704 A32 1.54974 0.00000 0.00000 -0.00606 -0.00605 1.54370 A33 1.78485 -0.00006 0.00000 0.00048 0.00049 1.78534 A34 2.21902 -0.00001 0.00000 0.00291 0.00287 2.22190 A35 1.90098 0.00003 0.00000 0.00123 0.00122 1.90220 A36 2.03135 0.00001 0.00000 0.00147 0.00145 2.03279 A37 2.09715 -0.00001 0.00000 -0.00048 -0.00048 2.09667 A38 2.06803 0.00002 0.00000 0.00117 0.00117 2.06920 A39 2.09046 -0.00001 0.00000 -0.00025 -0.00025 2.09021 A40 2.06953 -0.00001 0.00000 -0.00090 -0.00091 2.06863 A41 2.09629 0.00001 0.00000 0.00050 0.00050 2.09679 A42 2.09029 0.00000 0.00000 0.00002 0.00003 2.09032 A43 1.84752 -0.00012 0.00000 0.00024 0.00024 1.84776 A44 1.84791 -0.00010 0.00000 -0.00049 -0.00049 1.84742 A45 1.87252 0.00013 0.00000 0.00042 0.00042 1.87294 A46 1.91235 -0.00008 0.00000 0.00009 0.00010 1.91245 A47 1.91743 0.00001 0.00000 0.00049 0.00049 1.91792 A48 1.91317 -0.00011 0.00000 -0.00142 -0.00142 1.91175 A49 1.91769 0.00003 0.00000 0.00036 0.00036 1.91804 A50 1.92981 0.00002 0.00000 0.00006 0.00006 1.92987 D1 -1.21910 0.00003 0.00000 0.00481 0.00481 -1.21429 D2 -3.00933 -0.00002 0.00000 0.00303 0.00303 -3.00629 D3 0.54072 -0.00001 0.00000 0.01077 0.01077 0.55149 D4 0.95603 0.00001 0.00000 0.00452 0.00452 0.96055 D5 -0.83421 -0.00004 0.00000 0.00275 0.00275 -0.83146 D6 2.71585 -0.00003 0.00000 0.01049 0.01048 2.72633 D7 2.95483 0.00005 0.00000 0.00546 0.00546 2.96029 D8 1.16460 0.00000 0.00000 0.00369 0.00369 1.16828 D9 -1.56854 0.00001 0.00000 0.01142 0.01142 -1.55712 D10 0.01245 -0.00002 0.00000 -0.01295 -0.01295 -0.00050 D11 2.17961 0.00001 0.00000 -0.01242 -0.01242 2.16719 D12 -2.08435 -0.00001 0.00000 -0.01327 -0.01327 -2.09761 D13 -2.15444 -0.00003 0.00000 -0.01323 -0.01323 -2.16766 D14 0.01272 0.00000 0.00000 -0.01270 -0.01270 0.00003 D15 2.03195 -0.00003 0.00000 -0.01354 -0.01354 2.01841 D16 2.11074 -0.00002 0.00000 -0.01389 -0.01389 2.09685 D17 -2.00529 0.00001 0.00000 -0.01336 -0.01336 -2.01865 D18 0.01394 -0.00001 0.00000 -0.01420 -0.01420 -0.00027 D19 -1.12230 -0.00002 0.00000 0.00309 0.00308 -1.11922 D20 1.12454 -0.00005 0.00000 0.00265 0.00266 1.12719 D21 3.12319 -0.00004 0.00000 0.00279 0.00279 3.12598 D22 0.92233 0.00001 0.00000 0.00373 0.00372 0.92606 D23 -3.11402 -0.00001 0.00000 0.00329 0.00330 -3.11072 D24 -1.11536 0.00000 0.00000 0.00343 0.00343 -1.11193 D25 3.03643 0.00002 0.00000 0.00402 0.00400 3.04043 D26 -0.99992 -0.00001 0.00000 0.00357 0.00358 -0.99634 D27 0.99873 0.00000 0.00000 0.00371 0.00371 1.00245 D28 -0.57765 0.00002 0.00000 -0.00491 -0.00490 -0.58255 D29 2.81234 0.00001 0.00000 -0.00319 -0.00318 2.80916 D30 1.15045 0.00003 0.00000 0.00158 0.00158 1.15203 D31 -1.74275 0.00002 0.00000 0.00330 0.00329 -1.73945 D32 2.98469 0.00003 0.00000 0.00302 0.00302 2.98771 D33 0.09149 0.00002 0.00000 0.00474 0.00474 0.09623 D34 1.20850 0.00000 0.00000 0.00442 0.00441 1.21291 D35 -0.96617 0.00000 0.00000 0.00381 0.00381 -0.96236 D36 -2.96587 -0.00004 0.00000 0.00394 0.00394 -2.96193 D37 3.00078 0.00000 0.00000 0.00303 0.00303 3.00381 D38 0.82611 0.00000 0.00000 0.00243 0.00243 0.82854 D39 -1.17358 -0.00004 0.00000 0.00255 0.00255 -1.17103 D40 -0.56112 0.00004 0.00000 0.01116 0.01116 -0.54996 D41 -2.73579 0.00003 0.00000 0.01056 0.01056 -2.72523 D42 1.54770 -0.00001 0.00000 0.01069 0.01069 1.55839 D43 -1.13057 0.00005 0.00000 0.00342 0.00341 -1.12716 D44 1.11626 0.00004 0.00000 0.00330 0.00331 1.11957 D45 -3.12898 0.00004 0.00000 0.00344 0.00344 -3.12555 D46 3.10709 0.00001 0.00000 0.00351 0.00350 3.11059 D47 -0.92927 0.00000 0.00000 0.00339 0.00340 -0.92587 D48 1.10868 0.00000 0.00000 0.00352 0.00352 1.11220 D49 0.99263 0.00002 0.00000 0.00369 0.00368 0.99631 D50 -3.04373 0.00001 0.00000 0.00357 0.00358 -3.04015 D51 -1.00578 0.00001 0.00000 0.00370 0.00370 -1.00208 D52 -2.80681 -0.00003 0.00000 -0.00343 -0.00343 -2.81024 D53 0.58527 -0.00005 0.00000 -0.00536 -0.00537 0.57990 D54 1.73782 -0.00002 0.00000 0.00308 0.00308 1.74090 D55 -1.15329 -0.00003 0.00000 0.00115 0.00115 -1.15214 D56 -0.09811 0.00002 0.00000 0.00493 0.00493 -0.09318 D57 -2.98921 0.00000 0.00000 0.00299 0.00299 -2.98622 D58 0.00436 0.00000 0.00000 -0.00434 -0.00434 0.00002 D59 -1.77496 0.00002 0.00000 0.00593 0.00594 -1.76901 D60 1.92342 -0.00005 0.00000 -0.00523 -0.00523 1.91819 D61 1.76884 0.00005 0.00000 0.00602 0.00600 1.77484 D62 -0.01048 0.00006 0.00000 0.01629 0.01629 0.00580 D63 -2.59529 -0.00001 0.00000 0.00513 0.00511 -2.59018 D64 -1.91525 0.00005 0.00000 -0.00488 -0.00487 -1.92012 D65 2.58862 0.00006 0.00000 0.00539 0.00541 2.59403 D66 0.00381 -0.00001 0.00000 -0.00576 -0.00577 -0.00195 D67 -2.15988 0.00000 0.00000 0.00123 0.00124 -2.15865 D68 2.47716 -0.00003 0.00000 -0.00516 -0.00517 2.47198 D69 -0.18838 -0.00001 0.00000 0.00521 0.00521 -0.18316 D70 2.15889 0.00001 0.00000 -0.00023 -0.00024 2.15865 D71 0.18240 0.00003 0.00000 0.00379 0.00379 0.18620 D72 -2.46960 -0.00002 0.00000 -0.00655 -0.00654 -2.47614 D73 -0.00073 0.00001 0.00000 0.00232 0.00232 0.00159 D74 2.89334 0.00002 0.00000 0.00067 0.00068 2.89402 D75 -2.89282 -0.00001 0.00000 0.00043 0.00042 -2.89239 D76 0.00125 0.00000 0.00000 -0.00122 -0.00122 0.00004 D77 0.29962 0.00006 0.00000 -0.00277 -0.00277 0.29684 D78 2.37541 -0.00004 0.00000 -0.00418 -0.00418 2.37123 D79 -1.78441 -0.00006 0.00000 -0.00372 -0.00372 -1.78813 D80 -0.29737 -0.00006 0.00000 -0.00060 -0.00060 -0.29797 D81 -2.37264 0.00001 0.00000 -0.00017 -0.00017 -2.37281 D82 1.78649 0.00004 0.00000 0.00044 0.00044 1.78693 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.021447 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-3.521017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189524 -0.429611 -0.033813 2 6 0 -1.181082 -1.016757 0.931906 3 6 0 -1.183344 1.716016 0.933113 4 6 0 -2.190428 1.128086 -0.033304 5 1 0 -2.018143 -0.822137 -1.045193 6 1 0 -3.186496 -0.791393 0.253046 7 1 0 -2.019537 1.521543 -1.044387 8 1 0 -3.188030 1.488311 0.253565 9 6 0 0.641372 -0.343243 -0.296859 10 1 0 0.313733 -0.997307 -1.093340 11 6 0 0.642993 1.040138 -0.298143 12 1 0 0.312808 1.695140 -1.092636 13 1 0 -1.045358 2.794844 0.880090 14 1 0 -1.043835 -2.095743 0.879516 15 6 0 -0.860069 1.055181 2.103713 16 1 0 -0.393773 1.594895 2.924127 17 6 0 -0.859764 -0.356291 2.103716 18 1 0 -0.393310 -0.895878 2.924068 19 8 0 1.706875 -0.795812 0.477982 20 8 0 1.707212 1.492651 0.477331 21 6 0 2.504430 0.348236 0.747730 22 1 0 2.799924 0.348904 1.800630 23 1 0 3.395143 0.347799 0.094630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514698 0.000000 3 C 2.559504 2.732774 0.000000 4 C 1.557697 2.559446 1.514543 0.000000 5 H 1.098333 2.155799 3.324575 2.203853 0.000000 6 H 1.098693 2.129161 3.280580 2.181410 1.746831 7 H 2.203896 3.324411 2.155817 1.098317 2.343680 8 H 2.181290 3.280755 2.128944 1.098757 2.897167 9 C 2.844403 2.298874 3.013797 3.202087 2.803991 10 H 2.776900 2.517235 3.702685 3.451347 2.338942 11 C 3.202060 3.011825 2.303977 2.847130 3.332836 12 H 3.449251 3.699305 2.518445 2.776675 3.431073 13 H 3.541391 3.814369 1.088909 2.218909 4.211363 14 H 2.218732 1.088941 3.814688 3.541326 2.505166 15 C 2.922512 2.401896 1.382574 2.518335 3.844614 16 H 4.009084 3.377799 2.145281 3.491744 4.923019 17 C 2.518466 1.382967 2.401972 2.922481 3.387400 18 H 3.491827 2.145671 3.377875 4.009004 4.289586 19 O 3.946893 2.931750 3.856137 4.376273 4.024489 20 O 4.375033 3.853052 2.934782 3.947816 4.642692 21 C 4.821728 3.934478 3.937622 4.822849 5.003799 22 H 5.372696 4.297454 4.299768 5.373458 5.716976 23 H 5.639980 4.848183 4.851559 5.641261 5.654345 6 7 8 9 10 6 H 0.000000 7 H 2.897378 0.000000 8 H 2.279705 1.746757 0.000000 9 C 3.893046 3.334166 4.280407 0.000000 10 H 3.755896 3.433825 4.500533 1.081448 0.000000 11 C 4.280573 2.806724 3.896407 1.383383 2.211772 12 H 4.498759 2.339294 3.756448 2.212741 2.692448 13 H 4.223595 2.504782 2.586621 3.752047 4.485751 14 H 2.585496 4.211670 4.223131 2.700933 2.634713 15 C 3.499580 3.387092 3.005004 3.157952 3.976388 16 H 4.541843 4.289242 3.866670 3.899058 4.833231 17 C 3.004659 3.844722 3.499491 2.831314 3.465424 18 H 3.866156 4.923126 4.541630 3.427877 4.080412 19 O 4.898540 4.644770 5.406263 1.393016 2.109621 20 O 5.405140 4.025558 4.900356 2.259623 3.257098 21 C 5.824955 5.005458 5.826498 2.245060 3.162148 22 H 6.287488 5.718077 6.288661 3.088345 4.045800 23 H 6.681379 5.656306 6.683129 2.866018 3.565905 11 12 13 14 15 11 C 0.000000 12 H 1.081327 0.000000 13 H 2.705135 2.635452 0.000000 14 H 3.750470 4.483376 4.890588 0.000000 15 C 2.833432 3.464366 2.134950 3.385373 0.000000 16 H 3.430112 4.079668 2.458156 4.268937 1.087108 17 C 3.158674 3.974916 3.385463 2.135004 1.411472 18 H 3.899324 4.831757 4.269009 2.458262 2.167366 19 O 2.259409 3.258083 4.541948 3.068787 3.557861 20 O 1.392368 2.109540 3.071573 4.539448 3.070412 21 C 2.244443 3.162958 4.313282 4.310520 3.695715 22 H 3.087880 4.045873 4.649323 4.647497 3.739818 23 H 2.864949 3.567313 5.130597 5.127522 4.758533 16 17 18 19 20 16 H 0.000000 17 C 2.167336 0.000000 18 H 2.490772 1.087065 0.000000 19 O 4.013954 3.069825 3.225542 0.000000 20 O 3.226671 3.557117 4.012952 2.288464 0.000000 21 C 3.832811 3.694977 3.831600 1.420459 1.420690 22 H 3.607553 3.739315 3.606707 2.062651 2.062353 23 H 4.890520 4.757773 4.889256 2.074863 2.075153 21 22 23 21 C 0.000000 22 H 1.093579 0.000000 23 H 1.104496 1.806855 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081506 0.780514 -0.707443 2 6 0 1.101154 1.366076 0.287715 3 6 0 1.105074 -1.366694 0.286105 4 6 0 2.083349 -0.777182 -0.708528 5 1 0 1.880624 1.173933 -1.713029 6 1 0 3.086164 1.142633 -0.449261 7 1 0 1.883432 -1.169745 -1.714624 8 1 0 3.089068 -1.137069 -0.451082 9 6 0 -0.755778 0.692643 -0.888342 10 1 0 -0.451771 1.347699 -1.693334 11 6 0 -0.756614 -0.690737 -0.890972 12 1 0 -0.449227 -1.344747 -1.695367 13 1 0 0.966248 -2.445556 0.236021 14 1 0 0.961805 2.445028 0.240415 15 6 0 0.815502 -0.707219 1.466254 16 1 0 0.373523 -1.248034 2.299307 17 6 0 0.814358 0.704251 1.467687 18 1 0 0.371578 1.242736 2.301768 19 8 0 -1.798623 1.143782 -0.082463 20 8 0 -1.797620 -1.144680 -0.085408 21 6 0 -2.587337 -0.001029 0.209156 22 1 0 -2.852162 -0.002923 1.270184 23 1 0 -3.496623 -0.000502 -0.417829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529575 0.9986979 0.9271807 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0904040749 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002143 0.000070 -0.000929 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585793 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000049396 0.000019147 -0.000013613 2 6 -0.000036723 0.000004742 0.000111413 3 6 0.000032643 0.000026066 -0.000069702 4 6 -0.000046162 -0.000005277 -0.000003449 5 1 -0.000004238 0.000006608 0.000000269 6 1 -0.000002836 0.000000405 0.000008699 7 1 0.000010835 -0.000003363 -0.000003065 8 1 0.000006925 -0.000000140 -0.000012747 9 6 0.000139113 0.000046856 -0.000149315 10 1 -0.000042770 -0.000006760 0.000022427 11 6 -0.000205831 -0.000039167 -0.000004653 12 1 0.000037691 -0.000020671 -0.000035214 13 1 -0.000034078 0.000008458 0.000029251 14 1 0.000018434 0.000005247 -0.000003833 15 6 0.000007683 -0.000017095 0.000076996 16 1 0.000008848 -0.000007769 -0.000010534 17 6 0.000010532 -0.000024955 -0.000104055 18 1 0.000011132 -0.000002534 -0.000002023 19 8 -0.000100851 0.000018518 0.000073095 20 8 0.000081141 -0.000024535 0.000038145 21 6 0.000043318 0.000016420 0.000046894 22 1 0.000022440 -0.000025219 0.000015211 23 1 -0.000006642 0.000025018 -0.000010197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205831 RMS 0.000049776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107676 RMS 0.000019585 Search for a saddle point. Step number 12 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 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00067 0.00290 0.00406 0.00567 Eigenvalues --- 0.01347 0.01461 0.01498 0.01617 0.02301 Eigenvalues --- 0.02386 0.02530 0.02871 0.03190 0.03531 Eigenvalues --- 0.03621 0.04080 0.04362 0.04647 0.05181 Eigenvalues --- 0.05189 0.05475 0.07069 0.07202 0.07500 Eigenvalues --- 0.07504 0.07952 0.08524 0.09131 0.09463 Eigenvalues --- 0.09612 0.10235 0.10656 0.10971 0.11806 Eigenvalues --- 0.11868 0.12639 0.14568 0.18600 0.18975 Eigenvalues --- 0.23120 0.25499 0.25809 0.25892 0.28661 Eigenvalues --- 0.29187 0.29885 0.30414 0.31511 0.31911 Eigenvalues --- 0.31952 0.32775 0.33999 0.35270 0.35273 Eigenvalues --- 0.35974 0.36064 0.37899 0.38793 0.39275 Eigenvalues --- 0.41556 0.41580 0.43840 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 0.56668 0.56163 0.17300 -0.17097 -0.15739 D68 R15 D53 D28 D59 1 0.15562 -0.12240 -0.11703 0.11655 0.11449 RFO step: Lambda0=5.760644649D-09 Lambda=-1.24673084D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124230 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86236 0.00000 0.00000 -0.00013 -0.00013 2.86223 R2 2.94362 0.00000 0.00000 -0.00004 -0.00004 2.94358 R3 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 R4 2.07623 0.00001 0.00000 0.00005 0.00005 2.07628 R5 4.34424 -0.00001 0.00000 0.00412 0.00412 4.34836 R6 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05778 R7 2.61343 -0.00008 0.00000 -0.00036 -0.00036 2.61307 R8 2.86207 0.00001 0.00000 0.00015 0.00015 2.86222 R9 4.35389 -0.00001 0.00000 -0.00486 -0.00486 4.34902 R10 2.05774 0.00000 0.00000 0.00002 0.00002 2.05776 R11 2.61269 0.00005 0.00000 0.00034 0.00034 2.61302 R12 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07550 R13 2.07635 -0.00001 0.00000 -0.00005 -0.00005 2.07630 R14 2.04364 0.00000 0.00000 -0.00009 -0.00009 2.04355 R15 2.61422 -0.00006 0.00000 -0.00002 -0.00002 2.61419 R16 2.63242 0.00000 0.00000 -0.00038 -0.00038 2.63204 R17 2.04341 0.00000 0.00000 0.00011 0.00011 2.04352 R18 2.63119 0.00011 0.00000 0.00094 0.00094 2.63214 R19 2.05434 -0.00001 0.00000 -0.00005 -0.00005 2.05429 R20 2.66730 -0.00001 0.00000 -0.00002 -0.00002 2.66727 R21 2.05426 0.00001 0.00000 0.00003 0.00003 2.05428 R22 2.68428 0.00003 0.00000 0.00026 0.00025 2.68453 R23 2.68471 0.00000 0.00000 -0.00037 -0.00037 2.68435 R24 2.06657 0.00002 0.00000 0.00001 0.00001 2.06657 R25 2.08719 0.00000 0.00000 0.00004 0.00004 2.08723 A1 1.96905 0.00002 0.00000 0.00009 0.00009 1.96914 A2 1.92269 0.00000 0.00000 -0.00001 -0.00001 1.92268 A3 1.88602 -0.00001 0.00000 0.00007 0.00007 1.88609 A4 1.93668 -0.00001 0.00000 0.00003 0.00003 1.93671 A5 1.90569 -0.00001 0.00000 -0.00008 -0.00008 1.90561 A6 1.83831 0.00000 0.00000 -0.00011 -0.00011 1.83819 A7 1.64431 0.00000 0.00000 -0.00074 -0.00074 1.64357 A8 2.02342 0.00001 0.00000 0.00017 0.00017 2.02359 A9 2.10573 0.00001 0.00000 0.00052 0.00052 2.10624 A10 1.73621 0.00000 0.00000 0.00012 0.00012 1.73634 A11 1.69995 -0.00001 0.00000 -0.00128 -0.00128 1.69866 A12 2.07680 -0.00001 0.00000 0.00012 0.00012 2.07692 A13 1.64308 0.00001 0.00000 0.00099 0.00099 1.64407 A14 2.02393 0.00000 0.00000 -0.00012 -0.00012 2.02381 A15 2.10621 0.00000 0.00000 -0.00042 -0.00042 2.10579 A16 1.73571 0.00002 0.00000 0.00016 0.00016 1.73587 A17 1.69805 -0.00003 0.00000 0.00074 0.00074 1.69878 A18 2.07733 0.00000 0.00000 -0.00025 -0.00025 2.07708 A19 1.96927 -0.00002 0.00000 -0.00007 -0.00007 1.96920 A20 1.93676 0.00001 0.00000 -0.00008 -0.00008 1.93668 A21 1.90547 0.00000 0.00000 0.00009 0.00009 1.90556 A22 1.92291 0.00000 0.00000 -0.00004 -0.00004 1.92288 A23 1.88585 0.00001 0.00000 -0.00004 -0.00004 1.88581 A24 1.83814 0.00000 0.00000 0.00016 0.00016 1.83830 A25 1.54709 0.00000 0.00000 -0.00146 -0.00146 1.54563 A26 1.86962 0.00000 0.00000 -0.00122 -0.00122 1.86840 A27 1.78634 -0.00005 0.00000 -0.00072 -0.00072 1.78562 A28 2.21990 0.00000 0.00000 0.00096 0.00095 2.22086 A29 2.03186 0.00001 0.00000 0.00064 0.00064 2.03250 A30 1.90128 0.00001 0.00000 0.00028 0.00028 1.90156 A31 1.86704 0.00001 0.00000 0.00129 0.00129 1.86832 A32 1.54370 0.00002 0.00000 0.00203 0.00203 1.54573 A33 1.78534 -0.00001 0.00000 -0.00044 -0.00044 1.78490 A34 2.22190 -0.00001 0.00000 -0.00082 -0.00082 2.22107 A35 1.90220 -0.00002 0.00000 -0.00055 -0.00055 1.90165 A36 2.03279 0.00002 0.00000 -0.00026 -0.00026 2.03253 A37 2.09667 0.00001 0.00000 0.00010 0.00010 2.09676 A38 2.06920 -0.00002 0.00000 -0.00030 -0.00030 2.06891 A39 2.09021 0.00001 0.00000 0.00005 0.00005 2.09026 A40 2.06863 0.00002 0.00000 0.00032 0.00032 2.06895 A41 2.09679 -0.00001 0.00000 -0.00016 -0.00016 2.09663 A42 2.09032 -0.00001 0.00000 -0.00008 -0.00008 2.09023 A43 1.84776 0.00004 0.00000 -0.00034 -0.00034 1.84741 A44 1.84742 0.00002 0.00000 0.00001 0.00001 1.84743 A45 1.87294 -0.00005 0.00000 -0.00026 -0.00026 1.87268 A46 1.91245 0.00000 0.00000 -0.00032 -0.00032 1.91213 A47 1.91792 0.00002 0.00000 0.00007 0.00007 1.91798 A48 1.91175 0.00004 0.00000 0.00053 0.00053 1.91228 A49 1.91804 -0.00001 0.00000 -0.00012 -0.00012 1.91792 A50 1.92987 0.00000 0.00000 0.00010 0.00010 1.92997 D1 -1.21429 0.00000 0.00000 -0.00080 -0.00080 -1.21508 D2 -3.00629 0.00001 0.00000 -0.00059 -0.00059 -3.00688 D3 0.55149 -0.00001 0.00000 -0.00267 -0.00267 0.54883 D4 0.96055 0.00000 0.00000 -0.00070 -0.00070 0.95985 D5 -0.83146 0.00001 0.00000 -0.00049 -0.00049 -0.83195 D6 2.72633 -0.00001 0.00000 -0.00257 -0.00257 2.72376 D7 2.96029 0.00000 0.00000 -0.00080 -0.00080 2.95949 D8 1.16828 0.00001 0.00000 -0.00059 -0.00059 1.16769 D9 -1.55712 -0.00001 0.00000 -0.00267 -0.00267 -1.55979 D10 -0.00050 0.00001 0.00000 0.00293 0.00293 0.00243 D11 2.16719 0.00000 0.00000 0.00277 0.00277 2.16996 D12 -2.09761 0.00000 0.00000 0.00297 0.00297 -2.09465 D13 -2.16766 0.00000 0.00000 0.00286 0.00286 -2.16481 D14 0.00003 -0.00001 0.00000 0.00269 0.00269 0.00272 D15 2.01841 0.00000 0.00000 0.00289 0.00289 2.02130 D16 2.09685 0.00000 0.00000 0.00303 0.00303 2.09987 D17 -2.01865 0.00000 0.00000 0.00286 0.00286 -2.01578 D18 -0.00027 0.00000 0.00000 0.00306 0.00306 0.00279 D19 -1.11922 0.00000 0.00000 -0.00133 -0.00133 -1.12054 D20 1.12719 0.00000 0.00000 -0.00112 -0.00112 1.12608 D21 3.12598 -0.00001 0.00000 -0.00158 -0.00158 3.12440 D22 0.92606 0.00000 0.00000 -0.00130 -0.00130 0.92476 D23 -3.11072 0.00000 0.00000 -0.00109 -0.00109 -3.11181 D24 -1.11193 0.00000 0.00000 -0.00156 -0.00156 -1.11349 D25 3.04043 -0.00001 0.00000 -0.00150 -0.00150 3.03894 D26 -0.99634 -0.00001 0.00000 -0.00129 -0.00129 -0.99763 D27 1.00245 -0.00002 0.00000 -0.00175 -0.00175 1.00069 D28 -0.58255 0.00002 0.00000 0.00148 0.00148 -0.58107 D29 2.80916 0.00002 0.00000 0.00112 0.00112 2.81027 D30 1.15203 0.00001 0.00000 -0.00007 -0.00007 1.15195 D31 -1.73945 0.00001 0.00000 -0.00044 -0.00044 -1.73989 D32 2.98771 0.00000 0.00000 -0.00068 -0.00068 2.98703 D33 0.09623 -0.00001 0.00000 -0.00104 -0.00104 0.09519 D34 1.21291 -0.00002 0.00000 -0.00100 -0.00100 1.21191 D35 -0.96236 -0.00001 0.00000 -0.00081 -0.00081 -0.96317 D36 -2.96193 -0.00002 0.00000 -0.00096 -0.00096 -2.96289 D37 3.00381 0.00001 0.00000 -0.00033 -0.00033 3.00348 D38 0.82854 0.00002 0.00000 -0.00014 -0.00014 0.82839 D39 -1.17103 0.00001 0.00000 -0.00029 -0.00029 -1.17132 D40 -0.54996 0.00001 0.00000 -0.00240 -0.00240 -0.55236 D41 -2.72523 0.00001 0.00000 -0.00221 -0.00221 -2.72744 D42 1.55839 0.00001 0.00000 -0.00236 -0.00236 1.55603 D43 -1.12716 0.00000 0.00000 -0.00098 -0.00098 -1.12814 D44 1.11957 0.00000 0.00000 -0.00084 -0.00083 1.11873 D45 -3.12555 0.00003 0.00000 -0.00067 -0.00067 -3.12622 D46 3.11059 -0.00001 0.00000 -0.00111 -0.00111 3.10947 D47 -0.92587 -0.00001 0.00000 -0.00097 -0.00097 -0.92684 D48 1.11220 0.00002 0.00000 -0.00080 -0.00080 1.11140 D49 0.99631 0.00000 0.00000 -0.00109 -0.00109 0.99521 D50 -3.04015 0.00000 0.00000 -0.00095 -0.00095 -3.04110 D51 -1.00208 0.00002 0.00000 -0.00078 -0.00078 -1.00286 D52 -2.81024 -0.00001 0.00000 0.00053 0.00053 -2.80971 D53 0.57990 0.00000 0.00000 0.00119 0.00119 0.58109 D54 1.74090 0.00000 0.00000 -0.00101 -0.00101 1.73990 D55 -1.15214 0.00001 0.00000 -0.00034 -0.00034 -1.15248 D56 -0.09318 -0.00001 0.00000 -0.00157 -0.00157 -0.09475 D57 -2.98622 0.00000 0.00000 -0.00091 -0.00091 -2.98713 D58 0.00002 -0.00001 0.00000 0.00136 0.00136 0.00138 D59 -1.76901 -0.00004 0.00000 -0.00206 -0.00206 -1.77107 D60 1.91819 -0.00003 0.00000 0.00123 0.00123 1.91942 D61 1.77484 0.00000 0.00000 -0.00117 -0.00118 1.77366 D62 0.00580 -0.00004 0.00000 -0.00460 -0.00460 0.00121 D63 -2.59018 -0.00002 0.00000 -0.00131 -0.00131 -2.59149 D64 -1.92012 0.00005 0.00000 0.00264 0.00264 -1.91748 D65 2.59403 0.00001 0.00000 -0.00078 -0.00078 2.59325 D66 -0.00195 0.00003 0.00000 0.00251 0.00251 0.00055 D67 -2.15865 -0.00001 0.00000 -0.00183 -0.00183 -2.16047 D68 2.47198 0.00002 0.00000 0.00005 0.00005 2.47203 D69 -0.18316 -0.00003 0.00000 -0.00343 -0.00343 -0.18659 D70 2.15865 -0.00002 0.00000 0.00057 0.00057 2.15922 D71 0.18620 -0.00002 0.00000 -0.00047 -0.00047 0.18573 D72 -2.47614 0.00001 0.00000 0.00261 0.00261 -2.47353 D73 0.00159 -0.00001 0.00000 -0.00076 -0.00076 0.00083 D74 2.89402 0.00000 0.00000 -0.00041 -0.00041 2.89361 D75 -2.89239 0.00000 0.00000 -0.00010 -0.00010 -2.89250 D76 0.00004 0.00000 0.00000 0.00025 0.00025 0.00028 D77 0.29684 0.00001 0.00000 0.00313 0.00313 0.29997 D78 2.37123 0.00003 0.00000 0.00344 0.00344 2.37467 D79 -1.78813 0.00004 0.00000 0.00339 0.00339 -1.78474 D80 -0.29797 0.00001 0.00000 -0.00166 -0.00166 -0.29963 D81 -2.37281 0.00001 0.00000 -0.00142 -0.00142 -2.37423 D82 1.78693 0.00000 0.00000 -0.00181 -0.00181 1.78512 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004562 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-6.204739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189652 -0.429404 -0.034444 2 6 0 -1.182753 -1.017331 0.932301 3 6 0 -1.181855 1.715454 0.932472 4 6 0 -2.190465 1.128272 -0.032932 5 1 0 -2.016884 -0.821317 -1.045826 6 1 0 -3.187145 -0.791235 0.250636 7 1 0 -2.020858 1.522286 -1.044006 8 1 0 -3.187560 1.488451 0.255643 9 6 0 0.642254 -0.343424 -0.296538 10 1 0 0.314408 -0.998731 -1.091850 11 6 0 0.642011 1.039946 -0.297839 12 1 0 0.313034 1.693819 -1.093840 13 1 0 -1.043680 2.794281 0.879684 14 1 0 -1.045857 -2.096350 0.879875 15 6 0 -0.859365 1.054639 2.103509 16 1 0 -0.392268 1.593993 2.923672 17 6 0 -0.860335 -0.356820 2.103555 18 1 0 -0.394204 -0.896732 2.923896 19 8 0 1.706455 -0.794851 0.480396 20 8 0 1.706489 1.493343 0.477659 21 6 0 2.504403 0.349616 0.747902 22 1 0 2.801626 0.350791 1.800318 23 1 0 3.393997 0.348877 0.093244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.559492 2.732785 0.000000 4 C 1.557677 2.559447 1.514623 0.000000 5 H 1.098334 2.155732 3.323574 2.203856 0.000000 6 H 1.098719 2.129173 3.281704 2.181351 1.746777 7 H 2.203816 3.325337 2.155854 1.098310 2.343608 8 H 2.181316 3.279644 2.128963 1.098728 2.898160 9 C 2.845308 2.301053 3.012776 3.203072 2.803717 10 H 2.777149 2.517742 3.701821 3.452511 2.338486 11 C 3.201044 3.012540 2.301404 2.846207 3.330692 12 H 3.448744 3.700400 2.518155 2.777206 3.428809 13 H 3.541332 3.814512 1.088920 2.218912 4.210376 14 H 2.218773 1.088931 3.814592 3.541402 2.505379 15 C 2.922823 2.401951 1.382752 2.518259 3.844135 16 H 4.009386 3.377786 2.145478 3.491692 4.922399 17 C 2.518609 1.382775 2.401901 2.922211 3.387029 18 H 3.491963 2.145415 3.377821 4.008743 4.289227 19 O 3.946931 2.932787 3.853354 4.375830 4.024091 20 O 4.374828 3.854595 2.932357 3.947180 4.641354 21 C 4.822146 3.936708 3.935489 4.822633 5.003057 22 H 5.374748 4.301219 4.299253 5.374593 5.717727 23 H 5.639074 4.849451 4.848737 5.639999 5.651943 6 7 8 9 10 6 H 0.000000 7 H 2.896326 0.000000 8 H 2.279692 1.746833 0.000000 9 C 3.894128 3.336428 4.281138 0.000000 10 H 3.755822 3.436755 4.501732 1.081403 0.000000 11 C 4.279776 2.807185 3.895268 1.383371 2.212235 12 H 4.498262 2.340718 3.757318 2.212337 2.692551 13 H 4.224461 2.504681 2.586666 3.751142 4.485342 14 H 2.585418 4.212657 4.222245 2.703038 2.634917 15 C 3.501279 3.387420 3.003880 3.157478 3.975474 16 H 4.543762 4.289512 3.865640 3.897893 4.831773 17 C 3.006007 3.845126 3.497968 2.831678 3.464489 18 H 3.867554 4.923606 4.539990 3.428059 4.079062 19 O 4.898993 4.646052 5.405124 1.392816 2.109815 20 O 5.405413 4.026093 4.899085 2.259577 3.257557 21 C 5.826023 5.006404 5.825608 2.244718 3.162089 22 H 6.290558 5.720047 6.288929 3.088952 4.046245 23 H 6.681022 5.656048 6.681459 2.864140 3.564318 11 12 13 14 15 11 C 0.000000 12 H 1.081385 0.000000 13 H 2.702925 2.635619 0.000000 14 H 3.751301 4.484140 4.890632 0.000000 15 C 2.832105 3.464984 2.134965 3.385379 0.000000 16 H 3.428532 4.080174 2.458234 4.268831 1.087083 17 C 3.158273 3.975582 3.385397 2.134895 1.411459 18 H 3.899235 4.832529 4.268981 2.457998 2.167316 19 O 2.259463 3.257809 4.539223 3.070619 3.555073 20 O 1.392867 2.109862 3.068794 4.541264 3.069113 21 C 2.244691 3.162435 4.310760 4.313295 3.694545 22 H 3.088873 4.046352 4.648074 4.651756 3.740345 23 H 2.864254 3.565160 5.127521 5.129349 4.757137 16 17 18 19 20 16 H 0.000000 17 C 2.167337 0.000000 18 H 2.490726 1.087079 0.000000 19 O 4.010089 3.068375 3.223947 0.000000 20 O 3.224576 3.557418 4.013657 2.288196 0.000000 21 C 3.830555 3.695715 3.832786 1.420594 1.420496 22 H 3.606721 3.742007 3.609995 2.062544 2.062565 23 H 4.888501 4.758013 4.890255 2.075041 2.074912 21 22 23 21 C 0.000000 22 H 1.093582 0.000000 23 H 1.104515 1.806934 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082241 0.777832 -0.708922 2 6 0 1.103505 1.366514 0.285879 3 6 0 1.102452 -1.366271 0.287992 4 6 0 2.083006 -0.779843 -0.706341 5 1 0 1.880572 1.169051 -1.715210 6 1 0 3.087518 1.139783 -0.452809 7 1 0 1.884461 -1.174551 -1.711861 8 1 0 3.087943 -1.139899 -0.446217 9 6 0 -0.756020 0.691890 -0.889663 10 1 0 -0.451070 1.346615 -1.694506 11 6 0 -0.755895 -0.691481 -0.890000 12 1 0 -0.449911 -1.345935 -1.694647 13 1 0 0.962758 -2.445124 0.239943 14 1 0 0.965225 2.445506 0.236643 15 6 0 0.813705 -0.704612 1.467329 16 1 0 0.370281 -1.243356 2.300923 17 6 0 0.814758 0.706846 1.466358 18 1 0 0.372367 1.247368 2.299345 19 8 0 -1.797484 1.143944 -0.082857 20 8 0 -1.797730 -1.144251 -0.083987 21 6 0 -2.587502 -0.000273 0.208218 22 1 0 -2.854432 -0.000689 1.268722 23 1 0 -3.495498 0.000078 -0.420669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532369 0.9988788 0.9273077 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1185815777 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000819 0.000099 0.000285 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586441 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 0.000003220 0.000006807 -0.000005324 2 6 -0.000015983 -0.000011961 0.000020479 3 6 0.000004465 -0.000000511 0.000005610 4 6 -0.000000222 -0.000002898 -0.000001672 5 1 -0.000001585 -0.000000276 -0.000001394 6 1 0.000001951 0.000000487 0.000000463 7 1 0.000005855 -0.000003966 -0.000001507 8 1 0.000000648 0.000003744 -0.000006099 9 6 0.000018542 0.000013024 -0.000032833 10 1 -0.000011164 0.000001310 0.000003902 11 6 0.000023630 -0.000009130 0.000012598 12 1 0.000017699 -0.000005631 -0.000010352 13 1 -0.000011058 0.000001805 0.000009143 14 1 0.000001002 -0.000000392 0.000000302 15 6 -0.000001854 0.000002579 -0.000006979 16 1 0.000004656 -0.000002368 -0.000002682 17 6 0.000013139 0.000001500 -0.000006003 18 1 0.000002980 0.000000839 -0.000001930 19 8 0.000002399 0.000019390 0.000016257 20 8 -0.000050101 0.000021342 0.000011456 21 6 -0.000008489 -0.000033953 -0.000005711 22 1 0.000000945 0.000003060 0.000003158 23 1 -0.000000675 -0.000004800 -0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050101 RMS 0.000011818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027514 RMS 0.000006032 Search for a saddle point. Step number 13 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 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00097 0.00219 0.00353 0.00537 Eigenvalues --- 0.01346 0.01459 0.01496 0.01615 0.02303 Eigenvalues --- 0.02389 0.02530 0.02861 0.03189 0.03524 Eigenvalues --- 0.03621 0.04080 0.04362 0.04643 0.05168 Eigenvalues --- 0.05189 0.05474 0.06905 0.07199 0.07481 Eigenvalues --- 0.07504 0.07955 0.08524 0.09110 0.09461 Eigenvalues --- 0.09593 0.10276 0.10656 0.10970 0.11806 Eigenvalues --- 0.11868 0.12637 0.14568 0.18599 0.18961 Eigenvalues --- 0.23111 0.25494 0.25811 0.25892 0.28658 Eigenvalues --- 0.29172 0.29885 0.30414 0.31511 0.31909 Eigenvalues --- 0.31937 0.32779 0.34001 0.35270 0.35272 Eigenvalues --- 0.35974 0.36064 0.37891 0.38793 0.39269 Eigenvalues --- 0.41552 0.41577 0.43839 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D72 1 -0.56569 -0.56199 -0.17419 0.17140 0.15334 D68 R15 D53 D28 D59 1 -0.15077 0.12203 0.11697 -0.11667 -0.11516 RFO step: Lambda0=3.894547480D-09 Lambda=-1.96665730D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067504 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94358 0.00000 0.00000 -0.00002 -0.00002 2.94356 R3 2.07555 0.00000 0.00000 -0.00001 -0.00001 2.07554 R4 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R5 4.34836 0.00000 0.00000 0.00038 0.00038 4.34874 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R7 2.61307 0.00000 0.00000 -0.00003 -0.00003 2.61304 R8 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 R9 4.34902 0.00000 0.00000 -0.00078 -0.00078 4.34824 R10 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R11 2.61302 -0.00001 0.00000 0.00003 0.00003 2.61305 R12 2.07550 0.00000 0.00000 0.00001 0.00001 2.07551 R13 2.07630 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04355 R15 2.61419 -0.00001 0.00000 0.00005 0.00005 2.61424 R16 2.63204 -0.00001 0.00000 0.00009 0.00009 2.63214 R17 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R18 2.63214 -0.00003 0.00000 0.00000 0.00000 2.63214 R19 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R20 2.66727 0.00000 0.00000 -0.00002 -0.00002 2.66725 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68453 -0.00002 0.00000 -0.00022 -0.00022 2.68431 R23 2.68435 0.00002 0.00000 0.00013 0.00013 2.68448 R24 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06654 R25 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 A1 1.96914 0.00000 0.00000 0.00003 0.00003 1.96917 A2 1.92268 0.00000 0.00000 -0.00001 -0.00001 1.92267 A3 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88606 A4 1.93671 0.00000 0.00000 -0.00002 -0.00002 1.93669 A5 1.90561 0.00000 0.00000 0.00002 0.00002 1.90564 A6 1.83819 0.00000 0.00000 0.00000 0.00000 1.83819 A7 1.64357 0.00000 0.00000 0.00005 0.00005 1.64362 A8 2.02359 0.00000 0.00000 0.00005 0.00005 2.02363 A9 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A10 1.73634 0.00000 0.00000 -0.00004 -0.00004 1.73630 A11 1.69866 -0.00001 0.00000 -0.00022 -0.00022 1.69845 A12 2.07692 0.00000 0.00000 0.00005 0.00005 2.07697 A13 1.64407 0.00000 0.00000 0.00010 0.00010 1.64417 A14 2.02381 0.00000 0.00000 -0.00009 -0.00009 2.02373 A15 2.10579 0.00000 0.00000 0.00010 0.00010 2.10589 A16 1.73587 0.00000 0.00000 0.00025 0.00025 1.73611 A17 1.69878 -0.00001 0.00000 -0.00014 -0.00014 1.69865 A18 2.07708 0.00000 0.00000 -0.00010 -0.00010 2.07698 A19 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A20 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93666 A21 1.90556 0.00000 0.00000 0.00005 0.00005 1.90560 A22 1.92288 0.00000 0.00000 -0.00006 -0.00006 1.92282 A23 1.88581 0.00000 0.00000 0.00006 0.00006 1.88586 A24 1.83830 0.00000 0.00000 -0.00001 -0.00001 1.83829 A25 1.54563 0.00000 0.00000 0.00006 0.00006 1.54568 A26 1.86840 0.00000 0.00000 -0.00011 -0.00011 1.86829 A27 1.78562 -0.00002 0.00000 -0.00043 -0.00043 1.78519 A28 2.22086 0.00000 0.00000 0.00015 0.00015 2.22100 A29 2.03250 0.00001 0.00000 0.00015 0.00015 2.03266 A30 1.90156 0.00000 0.00000 -0.00005 -0.00006 1.90151 A31 1.86832 0.00000 0.00000 0.00013 0.00013 1.86845 A32 1.54573 0.00001 0.00000 0.00044 0.00044 1.54617 A33 1.78490 -0.00002 0.00000 -0.00022 -0.00022 1.78468 A34 2.22107 -0.00001 0.00000 -0.00024 -0.00024 2.22084 A35 1.90165 0.00001 0.00000 -0.00007 -0.00007 1.90159 A36 2.03253 0.00000 0.00000 0.00010 0.00010 2.03263 A37 2.09676 0.00000 0.00000 -0.00003 -0.00003 2.09673 A38 2.06891 0.00000 0.00000 0.00000 0.00000 2.06890 A39 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A40 2.06895 0.00000 0.00000 0.00002 0.00002 2.06897 A41 2.09663 0.00000 0.00000 0.00001 0.00001 2.09664 A42 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A43 1.84741 0.00000 0.00000 -0.00022 -0.00022 1.84720 A44 1.84743 -0.00001 0.00000 -0.00030 -0.00031 1.84712 A45 1.87268 0.00000 0.00000 -0.00009 -0.00009 1.87259 A46 1.91213 0.00000 0.00000 0.00012 0.00012 1.91225 A47 1.91798 0.00000 0.00000 -0.00006 -0.00006 1.91792 A48 1.91228 0.00000 0.00000 -0.00011 -0.00011 1.91217 A49 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A50 1.92997 0.00000 0.00000 0.00011 0.00011 1.93007 D1 -1.21508 0.00000 0.00000 0.00068 0.00068 -1.21440 D2 -3.00688 0.00000 0.00000 0.00069 0.00069 -3.00619 D3 0.54883 -0.00001 0.00000 0.00045 0.00045 0.54928 D4 0.95985 0.00001 0.00000 0.00067 0.00067 0.96052 D5 -0.83195 0.00000 0.00000 0.00068 0.00068 -0.83127 D6 2.72376 -0.00001 0.00000 0.00044 0.00044 2.72420 D7 2.95949 0.00001 0.00000 0.00065 0.00065 2.96014 D8 1.16769 0.00000 0.00000 0.00066 0.00066 1.16835 D9 -1.55979 -0.00001 0.00000 0.00042 0.00042 -1.55936 D10 0.00243 0.00000 0.00000 -0.00085 -0.00085 0.00159 D11 2.16996 0.00000 0.00000 -0.00095 -0.00095 2.16901 D12 -2.09465 0.00000 0.00000 -0.00094 -0.00094 -2.09559 D13 -2.16481 0.00000 0.00000 -0.00085 -0.00085 -2.16565 D14 0.00272 0.00000 0.00000 -0.00095 -0.00095 0.00177 D15 2.02130 0.00000 0.00000 -0.00094 -0.00094 2.02036 D16 2.09987 0.00000 0.00000 -0.00085 -0.00085 2.09903 D17 -2.01578 0.00000 0.00000 -0.00095 -0.00095 -2.01673 D18 0.00279 0.00000 0.00000 -0.00094 -0.00094 0.00185 D19 -1.12054 0.00000 0.00000 0.00040 0.00040 -1.12014 D20 1.12608 0.00000 0.00000 0.00056 0.00056 1.12664 D21 3.12440 0.00000 0.00000 0.00027 0.00027 3.12467 D22 0.92476 0.00000 0.00000 0.00046 0.00046 0.92522 D23 -3.11181 0.00000 0.00000 0.00061 0.00061 -3.11120 D24 -1.11349 0.00000 0.00000 0.00032 0.00032 -1.11317 D25 3.03894 0.00000 0.00000 0.00045 0.00045 3.03938 D26 -0.99763 0.00000 0.00000 0.00060 0.00060 -0.99703 D27 1.00069 -0.00001 0.00000 0.00031 0.00031 1.00100 D28 -0.58107 0.00001 0.00000 0.00029 0.00029 -0.58078 D29 2.81027 0.00001 0.00000 0.00012 0.00012 2.81040 D30 1.15195 0.00000 0.00000 0.00021 0.00021 1.15216 D31 -1.73989 0.00000 0.00000 0.00004 0.00004 -1.73985 D32 2.98703 0.00000 0.00000 0.00005 0.00005 2.98709 D33 0.09519 0.00000 0.00000 -0.00012 -0.00012 0.09507 D34 1.21191 0.00000 0.00000 0.00058 0.00058 1.21250 D35 -0.96317 0.00000 0.00000 0.00066 0.00066 -0.96251 D36 -2.96289 0.00000 0.00000 0.00067 0.00067 -2.96222 D37 3.00348 0.00001 0.00000 0.00090 0.00090 3.00438 D38 0.82839 0.00001 0.00000 0.00097 0.00097 0.82936 D39 -1.17132 0.00001 0.00000 0.00099 0.00099 -1.17034 D40 -0.55236 0.00001 0.00000 0.00066 0.00066 -0.55169 D41 -2.72744 0.00001 0.00000 0.00074 0.00074 -2.72671 D42 1.55603 0.00001 0.00000 0.00075 0.00075 1.55678 D43 -1.12814 0.00000 0.00000 0.00063 0.00063 -1.12751 D44 1.11873 0.00000 0.00000 0.00057 0.00057 1.11930 D45 -3.12622 0.00000 0.00000 0.00075 0.00075 -3.12546 D46 3.10947 0.00000 0.00000 0.00066 0.00066 3.11013 D47 -0.92684 0.00000 0.00000 0.00059 0.00059 -0.92624 D48 1.11140 0.00000 0.00000 0.00078 0.00078 1.11218 D49 0.99521 0.00001 0.00000 0.00073 0.00073 0.99595 D50 -3.04110 0.00000 0.00000 0.00067 0.00067 -3.04043 D51 -1.00286 0.00000 0.00000 0.00086 0.00086 -1.00201 D52 -2.80971 0.00000 0.00000 -0.00025 -0.00025 -2.80996 D53 0.58109 0.00000 0.00000 0.00007 0.00007 0.58116 D54 1.73990 -0.00001 0.00000 -0.00030 -0.00030 1.73959 D55 -1.15248 0.00000 0.00000 0.00001 0.00001 -1.15247 D56 -0.09475 0.00000 0.00000 -0.00048 -0.00048 -0.09524 D57 -2.98713 0.00000 0.00000 -0.00017 -0.00017 -2.98730 D58 0.00138 0.00000 0.00000 -0.00075 -0.00075 0.00063 D59 -1.77107 -0.00002 0.00000 -0.00134 -0.00134 -1.77241 D60 1.91942 -0.00002 0.00000 -0.00098 -0.00098 1.91844 D61 1.77366 0.00000 0.00000 -0.00070 -0.00070 1.77296 D62 0.00121 -0.00001 0.00000 -0.00128 -0.00128 -0.00008 D63 -2.59149 -0.00001 0.00000 -0.00093 -0.00093 -2.59241 D64 -1.91748 0.00002 0.00000 -0.00018 -0.00018 -1.91766 D65 2.59325 0.00000 0.00000 -0.00076 -0.00076 2.59248 D66 0.00055 0.00000 0.00000 -0.00041 -0.00041 0.00015 D67 -2.16047 0.00000 0.00000 -0.00059 -0.00059 -2.16107 D68 2.47203 0.00001 0.00000 -0.00048 -0.00048 2.47156 D69 -0.18659 0.00000 0.00000 -0.00094 -0.00094 -0.18753 D70 2.15922 0.00000 0.00000 0.00156 0.00156 2.16079 D71 0.18573 0.00000 0.00000 0.00155 0.00155 0.18728 D72 -2.47353 0.00000 0.00000 0.00198 0.00198 -2.47156 D73 0.00083 0.00000 0.00000 -0.00053 -0.00053 0.00030 D74 2.89361 0.00000 0.00000 -0.00036 -0.00036 2.89325 D75 -2.89250 0.00000 0.00000 -0.00022 -0.00022 -2.89271 D76 0.00028 0.00000 0.00000 -0.00005 -0.00005 0.00024 D77 0.29997 0.00000 0.00000 0.00191 0.00191 0.30188 D78 2.37467 0.00000 0.00000 0.00178 0.00178 2.37645 D79 -1.78474 0.00000 0.00000 0.00195 0.00196 -1.78279 D80 -0.29963 0.00000 0.00000 -0.00215 -0.00215 -0.30178 D81 -2.37423 -0.00001 0.00000 -0.00217 -0.00217 -2.37640 D82 1.78512 -0.00001 0.00000 -0.00225 -0.00225 1.78287 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003586 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-9.638871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189845 -0.429593 -0.034235 2 6 0 -1.182776 -1.017380 0.932420 3 6 0 -1.182068 1.715413 0.932315 4 6 0 -2.190310 1.128074 -0.033379 5 1 0 -2.017487 -0.821945 -1.045511 6 1 0 -3.187320 -0.791106 0.251317 7 1 0 -2.019982 1.521614 -1.044520 8 1 0 -3.187485 1.488645 0.254423 9 6 0 0.642254 -0.343047 -0.296525 10 1 0 0.314315 -0.998022 -1.092066 11 6 0 0.642071 1.040348 -0.297058 12 1 0 0.313977 1.694484 -1.093235 13 1 0 -1.044311 2.794306 0.879687 14 1 0 -1.045639 -2.096364 0.879963 15 6 0 -0.859675 1.054718 2.103464 16 1 0 -0.392680 1.594196 2.923594 17 6 0 -0.860230 -0.356730 2.103545 18 1 0 -0.393853 -0.896492 2.923844 19 8 0 1.706191 -0.794895 0.480617 20 8 0 1.705974 1.493181 0.479557 21 6 0 2.504450 0.349288 0.747785 22 1 0 2.803191 0.349843 1.799752 23 1 0 3.393033 0.349036 0.091736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.559469 2.732793 0.000000 4 C 1.557667 2.559466 1.514624 0.000000 5 H 1.098329 2.155725 3.323840 2.203827 0.000000 6 H 1.098722 2.129154 3.281377 2.181360 1.746775 7 H 2.203800 3.325010 2.155814 1.098313 2.343561 8 H 2.181340 3.280045 2.129004 1.098726 2.897853 9 C 2.845535 2.301253 3.012550 3.202634 2.804380 10 H 2.777217 2.517975 3.701353 3.451702 2.338904 11 C 3.201491 3.012628 2.300990 2.845980 3.331901 12 H 3.449971 3.701047 2.518222 2.777691 3.430804 13 H 3.541330 3.814564 1.088924 2.218858 4.210787 14 H 2.218804 1.088928 3.814577 3.541393 2.505210 15 C 2.922719 2.401942 1.382767 2.518346 3.844273 16 H 4.009274 3.377774 2.145465 3.491767 4.922554 17 C 2.518588 1.382760 2.401903 2.922362 3.387067 18 H 3.491964 2.145410 3.377798 4.008902 4.289234 19 O 3.946848 2.932534 3.853273 4.375468 4.024373 20 O 4.374751 3.853944 2.931751 3.946826 4.642177 21 C 4.822303 3.936687 3.935831 4.822603 5.003560 22 H 5.376006 4.302267 4.301107 5.375972 5.719052 23 H 5.638320 4.848904 4.848207 5.638819 5.651394 6 7 8 9 10 6 H 0.000000 7 H 2.896644 0.000000 8 H 2.279753 1.746827 0.000000 9 C 3.894422 3.335260 4.280834 0.000000 10 H 3.756187 3.435079 4.501016 1.081398 0.000000 11 C 4.280090 2.806571 3.894945 1.383395 2.212332 12 H 4.499450 2.340859 3.757497 2.212249 2.692506 13 H 4.224040 2.504845 2.586290 3.751128 4.485022 14 H 2.585670 4.212213 4.222687 2.703188 2.635285 15 C 3.500777 3.387345 3.004320 3.157449 3.975349 16 H 4.543209 4.289442 3.866077 3.897841 4.831662 17 C 3.005791 3.844933 3.498682 2.831603 3.464496 18 H 3.867423 4.923357 4.540821 3.427914 4.079135 19 O 4.898881 4.645064 5.404977 1.392866 2.109955 20 O 5.405034 4.025713 4.898637 2.259544 3.257731 21 C 5.826081 5.005716 5.825775 2.244478 3.161801 22 H 6.291712 5.720658 6.290716 3.089356 4.046462 23 H 6.680302 5.653915 6.680448 2.862955 3.562928 11 12 13 14 15 11 C 0.000000 12 H 1.081405 0.000000 13 H 2.702773 2.635712 0.000000 14 H 3.751361 4.484706 4.890670 0.000000 15 C 2.831599 3.464916 2.134921 3.385388 0.000000 16 H 3.427836 4.079747 2.458138 4.268843 1.087077 17 C 3.157789 3.975631 3.385372 2.134913 1.411448 18 H 3.898551 4.832298 4.268918 2.458042 2.167310 19 O 2.259479 3.257649 4.539480 3.070157 3.555048 20 O 1.392868 2.109942 3.068729 4.540544 3.067879 21 C 2.244486 3.161816 4.311521 4.312982 3.694974 22 H 3.089313 4.046434 4.650290 4.652251 3.742417 23 H 2.863017 3.563001 5.127401 5.128654 4.757159 16 17 18 19 20 16 H 0.000000 17 C 2.167302 0.000000 18 H 2.490688 1.087079 0.000000 19 O 4.010130 3.067962 3.223331 0.000000 20 O 3.223022 3.555969 4.011777 2.288076 0.000000 21 C 3.831096 3.695621 3.832409 1.420475 1.420564 22 H 3.609020 3.743286 3.610821 2.062511 2.062529 23 H 4.888913 4.757702 4.890060 2.074908 2.075004 21 22 23 21 C 0.000000 22 H 1.093564 0.000000 23 H 1.104528 1.806996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082457 0.778392 -0.708168 2 6 0 1.103343 1.366454 0.286629 3 6 0 1.102550 -1.366339 0.287219 4 6 0 2.082900 -0.779275 -0.706941 5 1 0 1.881383 1.170502 -1.714223 6 1 0 3.087671 1.139939 -0.451227 7 1 0 1.883834 -1.173057 -1.712724 8 1 0 3.087855 -1.139812 -0.447563 9 6 0 -0.755965 0.691887 -0.889678 10 1 0 -0.450794 1.346654 -1.694398 11 6 0 -0.755838 -0.691508 -0.889876 12 1 0 -0.450570 -1.345852 -1.694911 13 1 0 0.963318 -2.445239 0.238801 14 1 0 0.964801 2.445431 0.237831 15 6 0 0.813659 -0.705343 1.466910 16 1 0 0.370192 -1.244602 2.300140 17 6 0 0.814258 0.706105 1.466627 18 1 0 0.371448 1.246085 2.299742 19 8 0 -1.797325 1.143966 -0.082665 20 8 0 -1.797208 -1.144111 -0.083166 21 6 0 -2.587687 -0.000121 0.207410 22 1 0 -2.856349 -0.000407 1.267458 23 1 0 -3.494592 0.000003 -0.423069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534180 0.9989798 0.9273677 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1367684756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000040 -0.000020 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586517 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001735 0.000000257 -0.000003423 2 6 -0.000003311 -0.000002532 0.000002494 3 6 -0.000004401 0.000003134 0.000008778 4 6 0.000000357 -0.000004152 -0.000002289 5 1 -0.000001769 0.000000083 -0.000001502 6 1 0.000000559 0.000001156 0.000001418 7 1 0.000004332 -0.000001997 -0.000001302 8 1 0.000000049 0.000000876 -0.000004316 9 6 0.000022663 0.000010068 -0.000000858 10 1 0.000002770 0.000002790 -0.000001944 11 6 -0.000009198 -0.000005195 -0.000010798 12 1 -0.000003166 0.000001493 0.000002174 13 1 -0.000001434 0.000000600 0.000001391 14 1 -0.000000847 -0.000000192 0.000002906 15 6 0.000005189 -0.000000603 -0.000004249 16 1 -0.000000675 0.000000173 -0.000000135 17 6 0.000000392 0.000000029 -0.000002901 18 1 0.000000462 0.000001058 -0.000001157 19 8 -0.000029757 -0.000020907 0.000003409 20 8 0.000018495 -0.000021482 0.000003689 21 6 -0.000004188 0.000034102 0.000002342 22 1 -0.000000893 -0.000003584 0.000003347 23 1 0.000002635 0.000004824 0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034102 RMS 0.000008140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021374 RMS 0.000003524 Search for a saddle point. Step number 14 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 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00055 0.00222 0.00371 0.00535 Eigenvalues --- 0.01346 0.01451 0.01495 0.01614 0.02299 Eigenvalues --- 0.02398 0.02532 0.02839 0.03186 0.03521 Eigenvalues --- 0.03621 0.04080 0.04361 0.04645 0.05149 Eigenvalues --- 0.05189 0.05472 0.06699 0.07200 0.07468 Eigenvalues --- 0.07504 0.07954 0.08523 0.09089 0.09470 Eigenvalues --- 0.09574 0.10292 0.10656 0.10971 0.11807 Eigenvalues --- 0.11868 0.12638 0.14568 0.18599 0.18942 Eigenvalues --- 0.23106 0.25488 0.25818 0.25892 0.28657 Eigenvalues --- 0.29165 0.29884 0.30413 0.31511 0.31901 Eigenvalues --- 0.31923 0.32784 0.34006 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37932 0.38793 0.39289 Eigenvalues --- 0.41549 0.41573 0.43838 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 D72 1 0.56526 0.56165 -0.17345 0.17332 -0.14920 D68 R15 D53 D28 D59 1 0.14902 -0.12164 -0.11718 0.11680 0.11306 RFO step: Lambda0=1.095717968D-09 Lambda=-6.37132133D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071348 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R2 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94356 R3 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R4 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34874 0.00000 0.00000 -0.00062 -0.00062 4.34812 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R8 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R9 4.34824 0.00000 0.00000 0.00042 0.00042 4.34866 R10 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R11 2.61305 0.00000 0.00000 -0.00001 -0.00001 2.61304 R12 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R13 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R14 2.04355 0.00000 0.00000 0.00002 0.00002 2.04356 R15 2.61424 -0.00001 0.00000 0.00000 0.00000 2.61424 R16 2.63214 -0.00001 0.00000 0.00002 0.00002 2.63216 R17 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R18 2.63214 0.00000 0.00000 0.00004 0.00004 2.63217 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R21 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R22 2.68431 0.00002 0.00000 0.00016 0.00016 2.68447 R23 2.68448 -0.00002 0.00000 -0.00018 -0.00018 2.68429 R24 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R25 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 A1 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.92267 0.00000 0.00000 0.00008 0.00008 1.92275 A3 1.88606 0.00000 0.00000 -0.00011 -0.00011 1.88595 A4 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A5 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90562 A6 1.83819 0.00000 0.00000 0.00006 0.00006 1.83826 A7 1.64362 0.00000 0.00000 0.00040 0.00040 1.64402 A8 2.02363 0.00000 0.00000 0.00006 0.00006 2.02370 A9 2.10623 0.00000 0.00000 -0.00020 -0.00020 2.10603 A10 1.73630 0.00000 0.00000 -0.00010 -0.00010 1.73620 A11 1.69845 0.00000 0.00000 0.00011 0.00011 1.69856 A12 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07694 A13 1.64417 0.00000 0.00000 -0.00033 -0.00033 1.64384 A14 2.02373 0.00000 0.00000 -0.00004 -0.00004 2.02369 A15 2.10589 0.00000 0.00000 0.00021 0.00021 2.10610 A16 1.73611 0.00000 0.00000 0.00017 0.00017 1.73628 A17 1.69865 0.00000 0.00000 -0.00020 -0.00020 1.69845 A18 2.07698 0.00000 0.00000 -0.00002 -0.00002 2.07697 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A21 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A22 1.92282 0.00000 0.00000 -0.00009 -0.00009 1.92273 A23 1.88586 0.00000 0.00000 0.00012 0.00012 1.88598 A24 1.83829 0.00000 0.00000 -0.00005 -0.00005 1.83823 A25 1.54568 0.00000 0.00000 0.00040 0.00040 1.54608 A26 1.86829 0.00000 0.00000 0.00014 0.00014 1.86844 A27 1.78519 -0.00001 0.00000 -0.00044 -0.00044 1.78476 A28 2.22100 0.00000 0.00000 -0.00015 -0.00015 2.22085 A29 2.03266 0.00000 0.00000 0.00001 0.00001 2.03267 A30 1.90151 0.00001 0.00000 0.00004 0.00004 1.90155 A31 1.86845 0.00000 0.00000 -0.00013 -0.00013 1.86832 A32 1.54617 0.00000 0.00000 -0.00028 -0.00028 1.54588 A33 1.78468 0.00000 0.00000 0.00023 0.00023 1.78490 A34 2.22084 0.00000 0.00000 0.00015 0.00015 2.22099 A35 1.90159 0.00000 0.00000 -0.00007 -0.00007 1.90151 A36 2.03263 0.00000 0.00000 0.00005 0.00005 2.03268 A37 2.09673 0.00000 0.00000 -0.00005 -0.00005 2.09668 A38 2.06890 0.00000 0.00000 0.00004 0.00004 2.06895 A39 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A40 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06892 A41 2.09664 0.00000 0.00000 0.00005 0.00005 2.09669 A42 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A43 1.84720 -0.00001 0.00000 -0.00010 -0.00010 1.84709 A44 1.84712 0.00000 0.00000 0.00003 0.00003 1.84715 A45 1.87259 0.00000 0.00000 -0.00003 -0.00003 1.87256 A46 1.91225 0.00000 0.00000 -0.00009 -0.00009 1.91216 A47 1.91792 0.00000 0.00000 0.00004 0.00004 1.91797 A48 1.91217 0.00000 0.00000 0.00010 0.00010 1.91227 A49 1.91795 0.00000 0.00000 -0.00002 -0.00002 1.91793 A50 1.93007 0.00000 0.00000 -0.00001 -0.00001 1.93006 D1 -1.21440 0.00000 0.00000 0.00111 0.00111 -1.21330 D2 -3.00619 0.00000 0.00000 0.00100 0.00100 -3.00519 D3 0.54928 0.00000 0.00000 0.00145 0.00145 0.55072 D4 0.96052 0.00000 0.00000 0.00114 0.00114 0.96166 D5 -0.83127 0.00000 0.00000 0.00104 0.00104 -0.83023 D6 2.72420 0.00000 0.00000 0.00148 0.00148 2.72568 D7 2.96014 0.00000 0.00000 0.00120 0.00120 2.96134 D8 1.16835 0.00000 0.00000 0.00110 0.00110 1.16945 D9 -1.55936 0.00000 0.00000 0.00154 0.00154 -1.55782 D10 0.00159 0.00000 0.00000 -0.00189 -0.00189 -0.00030 D11 2.16901 0.00000 0.00000 -0.00200 -0.00200 2.16701 D12 -2.09559 0.00000 0.00000 -0.00205 -0.00205 -2.09763 D13 -2.16565 0.00000 0.00000 -0.00198 -0.00198 -2.16763 D14 0.00177 0.00000 0.00000 -0.00210 -0.00210 -0.00032 D15 2.02036 0.00000 0.00000 -0.00214 -0.00214 2.01822 D16 2.09903 0.00000 0.00000 -0.00204 -0.00204 2.09699 D17 -2.01673 0.00000 0.00000 -0.00215 -0.00215 -2.01888 D18 0.00185 0.00000 0.00000 -0.00220 -0.00220 -0.00034 D19 -1.12014 0.00000 0.00000 0.00046 0.00046 -1.11968 D20 1.12664 0.00000 0.00000 0.00048 0.00048 1.12711 D21 3.12467 0.00000 0.00000 0.00038 0.00038 3.12505 D22 0.92522 0.00000 0.00000 0.00059 0.00059 0.92581 D23 -3.11120 0.00000 0.00000 0.00061 0.00061 -3.11058 D24 -1.11317 0.00000 0.00000 0.00052 0.00052 -1.11264 D25 3.03938 0.00000 0.00000 0.00056 0.00056 3.03995 D26 -0.99703 0.00000 0.00000 0.00058 0.00058 -0.99644 D27 1.00100 0.00000 0.00000 0.00049 0.00049 1.00149 D28 -0.58078 0.00000 0.00000 -0.00027 -0.00027 -0.58105 D29 2.81040 0.00000 0.00000 -0.00029 -0.00029 2.81011 D30 1.15216 0.00000 0.00000 0.00022 0.00022 1.15239 D31 -1.73985 0.00000 0.00000 0.00021 0.00021 -1.73964 D32 2.98709 0.00000 0.00000 0.00016 0.00016 2.98725 D33 0.09507 0.00000 0.00000 0.00015 0.00015 0.09522 D34 1.21250 0.00000 0.00000 0.00106 0.00106 1.21356 D35 -0.96251 0.00000 0.00000 0.00112 0.00112 -0.96140 D36 -2.96222 0.00000 0.00000 0.00116 0.00116 -2.96105 D37 3.00438 0.00000 0.00000 0.00107 0.00107 3.00545 D38 0.82936 0.00000 0.00000 0.00113 0.00113 0.83049 D39 -1.17034 0.00000 0.00000 0.00117 0.00117 -1.16916 D40 -0.55169 0.00000 0.00000 0.00146 0.00146 -0.55024 D41 -2.72671 0.00000 0.00000 0.00152 0.00152 -2.72519 D42 1.55678 0.00000 0.00000 0.00156 0.00156 1.55834 D43 -1.12751 0.00000 0.00000 0.00050 0.00050 -1.12701 D44 1.11930 0.00000 0.00000 0.00053 0.00053 1.11983 D45 -3.12546 0.00000 0.00000 0.00053 0.00053 -3.12493 D46 3.11013 0.00000 0.00000 0.00059 0.00059 3.11072 D47 -0.92624 0.00000 0.00000 0.00062 0.00062 -0.92563 D48 1.11218 0.00000 0.00000 0.00062 0.00062 1.11280 D49 0.99595 0.00000 0.00000 0.00062 0.00062 0.99657 D50 -3.04043 0.00000 0.00000 0.00065 0.00065 -3.03978 D51 -1.00201 0.00000 0.00000 0.00065 0.00065 -1.00135 D52 -2.80996 0.00000 0.00000 -0.00024 -0.00024 -2.81020 D53 0.58116 0.00000 0.00000 -0.00028 -0.00028 0.58088 D54 1.73959 0.00000 0.00000 0.00022 0.00022 1.73981 D55 -1.15247 0.00000 0.00000 0.00018 0.00018 -1.15229 D56 -0.09524 0.00000 0.00000 0.00015 0.00015 -0.09508 D57 -2.98730 0.00000 0.00000 0.00011 0.00011 -2.98719 D58 0.00063 0.00000 0.00000 -0.00071 -0.00071 -0.00008 D59 -1.77241 0.00000 0.00000 -0.00028 -0.00028 -1.77270 D60 1.91844 0.00000 0.00000 -0.00054 -0.00054 1.91790 D61 1.77296 0.00000 0.00000 -0.00012 -0.00012 1.77284 D62 -0.00008 0.00000 0.00000 0.00030 0.00030 0.00022 D63 -2.59241 0.00000 0.00000 0.00004 0.00004 -2.59237 D64 -1.91766 0.00001 0.00000 -0.00029 -0.00029 -1.91795 D65 2.59248 0.00001 0.00000 0.00013 0.00013 2.59261 D66 0.00015 0.00000 0.00000 -0.00013 -0.00013 0.00002 D67 -2.16107 0.00000 0.00000 -0.00007 -0.00007 -2.16114 D68 2.47156 0.00000 0.00000 -0.00031 -0.00031 2.47125 D69 -0.18753 0.00000 0.00000 -0.00010 -0.00010 -0.18763 D70 2.16079 0.00000 0.00000 0.00026 0.00026 2.16105 D71 0.18728 0.00000 0.00000 0.00033 0.00033 0.18762 D72 -2.47156 0.00000 0.00000 0.00007 0.00007 -2.47149 D73 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00001 D74 2.89325 0.00000 0.00000 -0.00027 -0.00027 2.89298 D75 -2.89271 0.00000 0.00000 -0.00033 -0.00033 -2.89304 D76 0.00024 0.00000 0.00000 -0.00031 -0.00031 -0.00007 D77 0.30188 0.00000 0.00000 0.00030 0.00030 0.30218 D78 2.37645 0.00000 0.00000 0.00036 0.00036 2.37681 D79 -1.78279 0.00000 0.00000 0.00032 0.00032 -1.78247 D80 -0.30178 0.00000 0.00000 -0.00040 -0.00040 -0.30218 D81 -2.37640 0.00000 0.00000 -0.00033 -0.00033 -2.37674 D82 1.78287 0.00000 0.00000 -0.00037 -0.00037 1.78250 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003417 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-3.130841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190121 -0.429797 -0.033767 2 6 0 -1.182317 -1.017322 0.932279 3 6 0 -1.182504 1.715464 0.932385 4 6 0 -2.190061 1.127867 -0.033877 5 1 0 -2.018971 -0.822812 -1.044980 6 1 0 -3.187406 -0.790782 0.253125 7 1 0 -2.018552 1.520735 -1.045089 8 1 0 -3.187415 1.488971 0.252621 9 6 0 0.642102 -0.342649 -0.296769 10 1 0 0.314189 -0.997113 -1.092753 11 6 0 0.642203 1.040745 -0.296746 12 1 0 0.314245 1.695395 -1.092550 13 1 0 -1.045123 2.794414 0.879891 14 1 0 -1.044837 -2.096256 0.879741 15 6 0 -0.859953 1.054767 2.103481 16 1 0 -0.393333 1.594403 2.923723 17 6 0 -0.859857 -0.356673 2.103439 18 1 0 -0.393106 -0.896285 2.923619 19 8 0 1.705876 -0.795085 0.480274 20 8 0 1.706078 1.492956 0.480305 21 6 0 2.504412 0.348918 0.747821 22 1 0 2.803379 0.348827 1.799725 23 1 0 3.392867 0.348886 0.091589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.559470 2.732786 0.000000 4 C 1.557664 2.559460 1.514630 0.000000 5 H 1.098319 2.155777 3.324529 2.203804 0.000000 6 H 1.098723 2.129072 3.280593 2.181348 1.746809 7 H 2.203812 3.324305 2.155760 1.098322 2.343548 8 H 2.181349 3.280831 2.129095 1.098723 2.897132 9 C 2.845743 2.300924 3.012613 3.201980 2.805652 10 H 2.777566 2.518074 3.701263 3.450801 2.340150 11 C 3.202142 3.012477 2.301210 2.845771 3.333849 12 H 3.450987 3.701143 2.518139 2.777486 3.433297 13 H 3.541374 3.814563 1.088927 2.218837 4.211631 14 H 2.218842 1.088927 3.814569 3.541356 2.505024 15 C 2.922517 2.401912 1.382761 2.518497 3.844663 16 H 4.009062 3.377788 2.145431 3.491888 4.923031 17 C 2.518451 1.382770 2.401920 2.922570 3.387236 18 H 3.491848 2.145446 3.377780 4.009117 4.289360 19 O 3.946704 2.931785 3.853570 4.374977 4.025128 20 O 4.375113 3.853388 2.932199 3.946843 4.643842 21 C 4.822440 3.936065 3.936352 4.822436 5.004806 22 H 5.376150 4.301697 4.302004 5.376192 5.720152 23 H 5.638424 4.848257 4.848556 5.638408 5.652668 6 7 8 9 10 6 H 0.000000 7 H 2.897359 0.000000 8 H 2.279753 1.746798 0.000000 9 C 3.894655 3.333357 4.280405 0.000000 10 H 3.757011 3.432713 4.500209 1.081406 0.000000 11 C 4.280509 2.805357 3.894700 1.383394 2.212258 12 H 4.500386 2.339808 3.756823 2.212325 2.692508 13 H 4.223250 2.505070 2.585937 3.751323 4.484945 14 H 2.586022 4.211380 4.223479 2.702790 2.635489 15 C 3.499557 3.387178 3.005212 3.157554 3.975517 16 H 4.541810 4.289316 3.866884 3.898188 4.832041 17 C 3.004928 3.844537 3.499922 2.831445 3.464707 18 H 3.866624 4.922876 4.542229 3.427691 4.079421 19 O 4.898553 4.643396 5.404909 1.392879 2.109982 20 O 5.404928 4.024981 4.898789 2.259499 3.257654 21 C 5.825842 5.004487 5.825963 2.244467 3.161738 22 H 6.291278 5.719909 6.291508 3.089424 4.046486 23 H 6.680189 5.652321 6.680258 2.862822 3.562673 11 12 13 14 15 11 C 0.000000 12 H 1.081400 0.000000 13 H 2.703128 2.635573 0.000000 14 H 3.751133 4.484825 4.890670 0.000000 15 C 2.831565 3.464644 2.134908 3.385361 0.000000 16 H 3.427870 4.079376 2.458068 4.268874 1.087078 17 C 3.157507 3.975405 3.385371 2.134901 1.411439 18 H 3.898038 4.831849 4.268865 2.458072 2.167297 19 O 2.259521 3.257745 4.540065 3.069046 3.555311 20 O 1.392886 2.109989 3.069620 4.539771 3.067772 21 C 2.244452 3.161771 4.312434 4.312012 3.695266 22 H 3.089437 4.046515 4.651661 4.651189 3.743076 23 H 2.862800 3.562750 5.128136 5.127682 4.757358 16 17 18 19 20 16 H 0.000000 17 C 2.167304 0.000000 18 H 2.490689 1.087076 0.000000 19 O 4.010832 3.067549 3.222716 0.000000 20 O 3.223059 3.555238 4.010590 2.288041 0.000000 21 C 3.831803 3.695114 3.831480 1.420558 1.420466 22 H 3.610235 3.742896 3.609841 2.062522 2.062515 23 H 4.889541 4.757207 4.889216 2.075014 2.074911 21 22 23 21 C 0.000000 22 H 1.093565 0.000000 23 H 1.104532 1.806994 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082712 0.778942 -0.707386 2 6 0 1.102743 1.366373 0.286940 3 6 0 1.103058 -1.366412 0.286907 4 6 0 2.082720 -0.778721 -0.707571 5 1 0 1.882874 1.171998 -1.713307 6 1 0 3.087731 1.139961 -0.448935 7 1 0 1.882560 -1.171550 -1.713520 8 1 0 3.087830 -1.139792 -0.449551 9 6 0 -0.755838 0.691674 -0.889795 10 1 0 -0.450709 1.346191 -1.694744 11 6 0 -0.755875 -0.691720 -0.889837 12 1 0 -0.450636 -1.346317 -1.694672 13 1 0 0.964289 -2.445366 0.238286 14 1 0 0.963776 2.445304 0.238383 15 6 0 0.813890 -0.705786 1.466729 16 1 0 0.370794 -1.245484 2.299874 17 6 0 0.813728 0.705653 1.466759 18 1 0 0.370450 1.245205 2.299899 19 8 0 -1.797120 1.144023 -0.082811 20 8 0 -1.797215 -1.144019 -0.082886 21 6 0 -2.587677 -0.000031 0.207266 22 1 0 -2.856627 -0.000004 1.267242 23 1 0 -3.494423 -0.000010 -0.423451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534670 0.9990230 0.9273999 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1434674111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 0.000019 -0.000036 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586529 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000001383 0.000002152 -0.000002389 2 6 -0.000004109 -0.000003702 0.000005078 3 6 -0.000001413 0.000001597 0.000000954 4 6 0.000002753 0.000000170 -0.000002381 5 1 0.000001744 0.000000579 -0.000001218 6 1 0.000000227 -0.000000242 -0.000001850 7 1 0.000000431 -0.000000554 -0.000001245 8 1 0.000000140 0.000000225 -0.000001021 9 6 -0.000002183 -0.000002969 -0.000002465 10 1 -0.000001468 -0.000001443 0.000001866 11 6 0.000015953 0.000000288 0.000008483 12 1 0.000004217 -0.000001900 -0.000001375 13 1 -0.000001165 0.000000114 0.000000535 14 1 -0.000001407 -0.000000383 -0.000000521 15 6 -0.000002058 0.000000592 -0.000000457 16 1 0.000001067 -0.000000890 -0.000001243 17 6 0.000000894 -0.000000353 -0.000000011 18 1 -0.000000012 -0.000000022 -0.000000446 19 8 0.000017010 0.000018782 -0.000004525 20 8 -0.000024787 0.000022623 -0.000003312 21 6 -0.000003550 -0.000033188 0.000003592 22 1 -0.000004146 0.000003648 0.000002060 23 1 0.000000481 -0.000005125 0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033188 RMS 0.000007103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020937 RMS 0.000003053 Search for a saddle point. Step number 15 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 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00047 0.00246 0.00372 0.00532 Eigenvalues --- 0.01346 0.01446 0.01494 0.01613 0.02302 Eigenvalues --- 0.02401 0.02532 0.02814 0.03187 0.03522 Eigenvalues --- 0.03622 0.04080 0.04360 0.04643 0.05119 Eigenvalues --- 0.05189 0.05468 0.06454 0.07200 0.07459 Eigenvalues --- 0.07504 0.07956 0.08523 0.09065 0.09467 Eigenvalues --- 0.09562 0.10316 0.10657 0.10971 0.11807 Eigenvalues --- 0.11868 0.12637 0.14568 0.18598 0.18917 Eigenvalues --- 0.23095 0.25482 0.25817 0.25892 0.28655 Eigenvalues --- 0.29155 0.29884 0.30413 0.31511 0.31883 Eigenvalues --- 0.31919 0.32789 0.34008 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37972 0.38792 0.39312 Eigenvalues --- 0.41546 0.41571 0.43838 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 D68 1 0.56446 0.56152 -0.17501 0.17395 0.15019 D72 R15 D53 D28 D61 1 -0.14950 -0.12152 -0.11708 0.11658 -0.11215 RFO step: Lambda0=2.755411524D-10 Lambda=-1.82391779D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014840 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R2 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R3 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34812 0.00000 0.00000 0.00012 0.00012 4.34824 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R9 4.34866 0.00000 0.00000 -0.00016 -0.00016 4.34849 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R15 2.61424 0.00000 0.00000 0.00001 0.00001 2.61424 R16 2.63216 0.00000 0.00000 -0.00001 -0.00001 2.63215 R17 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R18 2.63217 -0.00001 0.00000 -0.00006 -0.00006 2.63212 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68447 -0.00002 0.00000 -0.00011 -0.00011 2.68436 R23 2.68429 0.00002 0.00000 0.00013 0.00013 2.68443 R24 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 A1 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A2 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92275 A3 1.88595 0.00000 0.00000 0.00001 0.00001 1.88596 A4 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A5 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A6 1.83826 0.00000 0.00000 0.00000 0.00000 1.83825 A7 1.64402 0.00000 0.00000 -0.00006 -0.00006 1.64396 A8 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A9 2.10603 0.00000 0.00000 0.00001 0.00001 2.10604 A10 1.73620 0.00000 0.00000 0.00002 0.00002 1.73622 A11 1.69856 0.00000 0.00000 -0.00002 -0.00002 1.69854 A12 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A13 1.64384 0.00000 0.00000 0.00005 0.00005 1.64389 A14 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A15 2.10610 0.00000 0.00000 -0.00002 -0.00002 2.10609 A16 1.73628 0.00000 0.00000 0.00000 0.00000 1.73628 A17 1.69845 0.00000 0.00000 0.00003 0.00003 1.69847 A18 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A19 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A23 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A24 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A25 1.54608 0.00000 0.00000 -0.00004 -0.00004 1.54604 A26 1.86844 0.00000 0.00000 -0.00003 -0.00003 1.86841 A27 1.78476 0.00000 0.00000 0.00008 0.00008 1.78484 A28 2.22085 0.00000 0.00000 0.00004 0.00004 2.22090 A29 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A30 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A31 1.86832 0.00000 0.00000 0.00003 0.00003 1.86835 A32 1.54588 0.00000 0.00000 0.00009 0.00009 1.54597 A33 1.78490 -0.00001 0.00000 -0.00003 -0.00003 1.78487 A34 2.22099 0.00000 0.00000 -0.00008 -0.00008 2.22091 A35 1.90151 0.00000 0.00000 0.00004 0.00004 1.90156 A36 2.03268 0.00000 0.00000 -0.00002 -0.00002 2.03266 A37 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A38 2.06895 0.00000 0.00000 0.00000 0.00000 2.06894 A39 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 A41 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A42 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A43 1.84709 0.00000 0.00000 0.00010 0.00010 1.84719 A44 1.84715 -0.00001 0.00000 0.00001 0.00001 1.84717 A45 1.87256 0.00000 0.00000 0.00003 0.00003 1.87259 A46 1.91216 0.00000 0.00000 0.00006 0.00006 1.91222 A47 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A48 1.91227 0.00000 0.00000 -0.00009 -0.00009 1.91218 A49 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93006 D1 -1.21330 0.00000 0.00000 -0.00004 -0.00004 -1.21334 D2 -3.00519 0.00000 0.00000 -0.00003 -0.00003 -3.00522 D3 0.55072 0.00000 0.00000 -0.00009 -0.00009 0.55063 D4 0.96166 0.00000 0.00000 -0.00005 -0.00005 0.96161 D5 -0.83023 0.00000 0.00000 -0.00004 -0.00004 -0.83027 D6 2.72568 0.00000 0.00000 -0.00010 -0.00010 2.72559 D7 2.96134 0.00000 0.00000 -0.00005 -0.00005 2.96129 D8 1.16945 0.00000 0.00000 -0.00004 -0.00004 1.16941 D9 -1.55782 0.00000 0.00000 -0.00010 -0.00010 -1.55792 D10 -0.00030 0.00000 0.00000 0.00011 0.00011 -0.00019 D11 2.16701 0.00000 0.00000 0.00011 0.00011 2.16713 D12 -2.09763 0.00000 0.00000 0.00012 0.00012 -2.09752 D13 -2.16763 0.00000 0.00000 0.00012 0.00012 -2.16752 D14 -0.00032 0.00000 0.00000 0.00012 0.00012 -0.00020 D15 2.01822 0.00000 0.00000 0.00013 0.00013 2.01834 D16 2.09699 0.00000 0.00000 0.00012 0.00012 2.09711 D17 -2.01888 0.00000 0.00000 0.00013 0.00013 -2.01876 D18 -0.00034 0.00000 0.00000 0.00013 0.00013 -0.00021 D19 -1.11968 0.00000 0.00000 0.00001 0.00001 -1.11968 D20 1.12711 0.00000 0.00000 0.00003 0.00003 1.12714 D21 3.12505 0.00000 0.00000 0.00004 0.00004 3.12509 D22 0.92581 0.00000 0.00000 -0.00001 -0.00001 0.92579 D23 -3.11058 0.00000 0.00000 0.00001 0.00001 -3.11057 D24 -1.11264 0.00000 0.00000 0.00003 0.00003 -1.11262 D25 3.03995 0.00000 0.00000 0.00000 0.00000 3.03995 D26 -0.99644 0.00000 0.00000 0.00003 0.00003 -0.99641 D27 1.00149 0.00000 0.00000 0.00004 0.00004 1.00154 D28 -0.58105 0.00000 0.00000 0.00005 0.00005 -0.58100 D29 2.81011 0.00000 0.00000 0.00004 0.00004 2.81014 D30 1.15239 0.00000 0.00000 -0.00002 -0.00002 1.15237 D31 -1.73964 0.00000 0.00000 -0.00003 -0.00003 -1.73968 D32 2.98725 0.00000 0.00000 0.00000 0.00000 2.98725 D33 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D34 1.21356 0.00000 0.00000 -0.00004 -0.00004 1.21352 D35 -0.96140 0.00000 0.00000 -0.00004 -0.00004 -0.96144 D36 -2.96105 0.00000 0.00000 -0.00005 -0.00005 -2.96110 D37 3.00545 0.00000 0.00000 -0.00002 -0.00002 3.00543 D38 0.83049 0.00000 0.00000 -0.00002 -0.00002 0.83047 D39 -1.16916 0.00000 0.00000 -0.00003 -0.00003 -1.16919 D40 -0.55024 0.00000 0.00000 -0.00010 -0.00010 -0.55033 D41 -2.72519 0.00000 0.00000 -0.00010 -0.00010 -2.72529 D42 1.55834 0.00000 0.00000 -0.00011 -0.00011 1.55823 D43 -1.12701 0.00000 0.00000 0.00003 0.00003 -1.12698 D44 1.11983 0.00000 0.00000 -0.00001 -0.00001 1.11981 D45 -3.12493 0.00000 0.00000 -0.00002 -0.00002 -3.12495 D46 3.11072 0.00000 0.00000 0.00002 0.00002 3.11074 D47 -0.92563 0.00000 0.00000 -0.00002 -0.00002 -0.92565 D48 1.11280 0.00000 0.00000 -0.00003 -0.00003 1.11278 D49 0.99657 0.00000 0.00000 0.00003 0.00003 0.99659 D50 -3.03978 0.00000 0.00000 -0.00002 -0.00002 -3.03980 D51 -1.00135 0.00000 0.00000 -0.00002 -0.00002 -1.00137 D52 -2.81020 0.00000 0.00000 -0.00001 -0.00001 -2.81021 D53 0.58088 0.00000 0.00000 0.00006 0.00006 0.58094 D54 1.73981 0.00000 0.00000 -0.00008 -0.00008 1.73974 D55 -1.15229 0.00000 0.00000 -0.00001 -0.00001 -1.15231 D56 -0.09508 0.00000 0.00000 -0.00009 -0.00009 -0.09517 D57 -2.98719 0.00000 0.00000 -0.00002 -0.00002 -2.98721 D58 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D59 -1.77270 0.00000 0.00000 -0.00014 -0.00014 -1.77283 D60 1.91790 -0.00001 0.00000 -0.00003 -0.00003 1.91787 D61 1.77284 0.00000 0.00000 -0.00009 -0.00009 1.77276 D62 0.00022 0.00000 0.00000 -0.00019 -0.00019 0.00003 D63 -2.59237 0.00000 0.00000 -0.00009 -0.00009 -2.59246 D64 -1.91795 0.00000 0.00000 -0.00010 -0.00010 -1.91806 D65 2.59261 0.00000 0.00000 -0.00021 -0.00021 2.59240 D66 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D67 -2.16114 0.00000 0.00000 0.00037 0.00037 -2.16077 D68 2.47125 0.00000 0.00000 0.00038 0.00038 2.47163 D69 -0.18763 0.00000 0.00000 0.00037 0.00037 -0.18726 D70 2.16105 0.00000 0.00000 -0.00019 -0.00019 2.16086 D71 0.18762 0.00000 0.00000 -0.00023 -0.00023 0.18739 D72 -2.47149 0.00000 0.00000 -0.00011 -0.00011 -2.47160 D73 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D74 2.89298 0.00000 0.00000 -0.00002 -0.00002 2.89296 D75 -2.89304 0.00000 0.00000 0.00003 0.00003 -2.89301 D76 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D77 0.30218 0.00000 0.00000 -0.00051 -0.00051 0.30167 D78 2.37681 0.00000 0.00000 -0.00056 -0.00056 2.37625 D79 -1.78247 0.00000 0.00000 -0.00054 -0.00054 -1.78301 D80 -0.30218 0.00000 0.00000 0.00046 0.00046 -0.30172 D81 -2.37674 0.00000 0.00000 0.00042 0.00042 -2.37632 D82 1.78250 0.00000 0.00000 0.00047 0.00047 1.78296 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-8.981731D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3009 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3012 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0983 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3834 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4114 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0871 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8251 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1657 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.0571 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9628 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.184 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3243 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.1953 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9492 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.6666 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.4768 -DE/DX = 0.0 ! ! A11 A(9,2,17) 97.3202 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.0 -DE/DX = 0.0 ! ! A13 A(4,3,11) 94.1852 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.9486 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.6709 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.4815 -DE/DX = 0.0 ! ! A17 A(11,3,15) 97.3138 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.0014 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8257 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9633 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1841 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.1641 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.0587 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3231 -DE/DX = 0.0 ! ! A25 A(2,9,10) 88.5838 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.0537 -DE/DX = 0.0 ! ! A27 A(2,9,19) 102.259 -DE/DX = 0.0 ! ! A28 A(10,9,11) 127.2455 -DE/DX = 0.0 ! ! A29 A(10,9,19) 116.4636 -DE/DX = 0.0 ! ! A30 A(11,9,19) 108.9508 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.0468 -DE/DX = 0.0 ! ! A32 A(3,11,12) 88.5727 -DE/DX = 0.0 ! ! A33 A(3,11,20) 102.2674 -DE/DX = 0.0 ! ! A34 A(9,11,12) 127.2532 -DE/DX = 0.0 ! ! A35 A(9,11,20) 108.9488 -DE/DX = 0.0 ! ! A36 A(12,11,20) 116.464 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.1308 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.5419 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.7624 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.5406 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.1316 -DE/DX = 0.0 ! ! A42 A(15,17,18) 119.7618 -DE/DX = 0.0 ! ! A43 A(9,19,21) 105.8306 -DE/DX = 0.0 ! ! A44 A(11,20,21) 105.8342 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2897 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5589 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8915 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5648 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8895 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5845 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.5169 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.1846 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 31.5541 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.0991 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.5687 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 156.1701 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.6723 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 67.0046 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -89.2567 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0172 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.1606 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.1856 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1963 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0186 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6353 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.1487 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.6735 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0197 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -64.1531 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 64.5788 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) 179.0522 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 53.0448 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2233 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) -63.7499 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 174.1761 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -57.092 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) 57.3814 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -33.2918 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 161.0072 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 66.0268 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -99.6742 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 171.1566 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) 5.4556 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 69.5317 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -55.084 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -169.6559 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 172.1994 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 47.5837 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -66.9882 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -31.5263 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -156.142 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 89.2861 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -64.5731 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 64.1614 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) -179.0453 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2311 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -53.0344 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) 63.7588 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 57.099 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -174.1665 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) -57.3733 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -161.0125 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 33.2819 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 99.6839 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -66.0216 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) -5.4478 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -171.1534 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0043 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -101.568 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) 109.8874 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 101.5764 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0127 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) -148.5319 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) -109.8906 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) 148.5457 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.0011 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -123.8244 -DE/DX = 0.0 ! ! D68 D(10,9,19,21) 141.5922 -DE/DX = 0.0 ! ! D69 D(11,9,19,21) -10.7505 -DE/DX = 0.0 ! ! D70 D(3,11,20,21) 123.8189 -DE/DX = 0.0 ! ! D71 D(9,11,20,21) 10.7496 -DE/DX = 0.0 ! ! D72 D(12,11,20,21) -141.606 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0004 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 165.7556 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -165.7591 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0039 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 17.3138 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 136.1811 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -102.1279 -DE/DX = 0.0 ! ! D80 D(11,20,21,19) -17.3136 -DE/DX = 0.0 ! ! D81 D(11,20,21,22) -136.177 -DE/DX = 0.0 ! ! D82 D(11,20,21,23) 102.1294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190121 -0.429797 -0.033767 2 6 0 -1.182317 -1.017322 0.932279 3 6 0 -1.182504 1.715464 0.932385 4 6 0 -2.190061 1.127867 -0.033877 5 1 0 -2.018971 -0.822812 -1.044980 6 1 0 -3.187406 -0.790782 0.253125 7 1 0 -2.018552 1.520735 -1.045089 8 1 0 -3.187415 1.488971 0.252621 9 6 0 0.642102 -0.342649 -0.296769 10 1 0 0.314189 -0.997113 -1.092753 11 6 0 0.642203 1.040745 -0.296746 12 1 0 0.314245 1.695395 -1.092550 13 1 0 -1.045123 2.794414 0.879891 14 1 0 -1.044837 -2.096256 0.879741 15 6 0 -0.859953 1.054767 2.103481 16 1 0 -0.393333 1.594403 2.923723 17 6 0 -0.859857 -0.356673 2.103439 18 1 0 -0.393106 -0.896285 2.923619 19 8 0 1.705876 -0.795085 0.480274 20 8 0 1.706078 1.492956 0.480305 21 6 0 2.504412 0.348918 0.747821 22 1 0 2.803379 0.348827 1.799725 23 1 0 3.392867 0.348886 0.091589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.559470 2.732786 0.000000 4 C 1.557664 2.559460 1.514630 0.000000 5 H 1.098319 2.155777 3.324529 2.203804 0.000000 6 H 1.098723 2.129072 3.280593 2.181348 1.746809 7 H 2.203812 3.324305 2.155760 1.098322 2.343548 8 H 2.181349 3.280831 2.129095 1.098723 2.897132 9 C 2.845743 2.300924 3.012613 3.201980 2.805652 10 H 2.777566 2.518074 3.701263 3.450801 2.340150 11 C 3.202142 3.012477 2.301210 2.845771 3.333849 12 H 3.450987 3.701143 2.518139 2.777486 3.433297 13 H 3.541374 3.814563 1.088927 2.218837 4.211631 14 H 2.218842 1.088927 3.814569 3.541356 2.505024 15 C 2.922517 2.401912 1.382761 2.518497 3.844663 16 H 4.009062 3.377788 2.145431 3.491888 4.923031 17 C 2.518451 1.382770 2.401920 2.922570 3.387236 18 H 3.491848 2.145446 3.377780 4.009117 4.289360 19 O 3.946704 2.931785 3.853570 4.374977 4.025128 20 O 4.375113 3.853388 2.932199 3.946843 4.643842 21 C 4.822440 3.936065 3.936352 4.822436 5.004806 22 H 5.376150 4.301697 4.302004 5.376192 5.720152 23 H 5.638424 4.848257 4.848556 5.638408 5.652668 6 7 8 9 10 6 H 0.000000 7 H 2.897359 0.000000 8 H 2.279753 1.746798 0.000000 9 C 3.894655 3.333357 4.280405 0.000000 10 H 3.757011 3.432713 4.500209 1.081406 0.000000 11 C 4.280509 2.805357 3.894700 1.383394 2.212258 12 H 4.500386 2.339808 3.756823 2.212325 2.692508 13 H 4.223250 2.505070 2.585937 3.751323 4.484945 14 H 2.586022 4.211380 4.223479 2.702790 2.635489 15 C 3.499557 3.387178 3.005212 3.157554 3.975517 16 H 4.541810 4.289316 3.866884 3.898188 4.832041 17 C 3.004928 3.844537 3.499922 2.831445 3.464707 18 H 3.866624 4.922876 4.542229 3.427691 4.079421 19 O 4.898553 4.643396 5.404909 1.392879 2.109982 20 O 5.404928 4.024981 4.898789 2.259499 3.257654 21 C 5.825842 5.004487 5.825963 2.244467 3.161738 22 H 6.291278 5.719909 6.291508 3.089424 4.046486 23 H 6.680189 5.652321 6.680258 2.862822 3.562673 11 12 13 14 15 11 C 0.000000 12 H 1.081400 0.000000 13 H 2.703128 2.635573 0.000000 14 H 3.751133 4.484825 4.890670 0.000000 15 C 2.831565 3.464644 2.134908 3.385361 0.000000 16 H 3.427870 4.079376 2.458068 4.268874 1.087078 17 C 3.157507 3.975405 3.385371 2.134901 1.411439 18 H 3.898038 4.831849 4.268865 2.458072 2.167297 19 O 2.259521 3.257745 4.540065 3.069046 3.555311 20 O 1.392886 2.109989 3.069620 4.539771 3.067772 21 C 2.244452 3.161771 4.312434 4.312012 3.695266 22 H 3.089437 4.046515 4.651661 4.651189 3.743076 23 H 2.862800 3.562750 5.128136 5.127682 4.757358 16 17 18 19 20 16 H 0.000000 17 C 2.167304 0.000000 18 H 2.490689 1.087076 0.000000 19 O 4.010832 3.067549 3.222716 0.000000 20 O 3.223059 3.555238 4.010590 2.288041 0.000000 21 C 3.831803 3.695114 3.831480 1.420558 1.420466 22 H 3.610235 3.742896 3.609841 2.062522 2.062515 23 H 4.889541 4.757207 4.889216 2.075014 2.074911 21 22 23 21 C 0.000000 22 H 1.093565 0.000000 23 H 1.104532 1.806994 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082712 0.778942 -0.707386 2 6 0 1.102743 1.366373 0.286940 3 6 0 1.103058 -1.366412 0.286907 4 6 0 2.082720 -0.778721 -0.707571 5 1 0 1.882874 1.171998 -1.713307 6 1 0 3.087731 1.139961 -0.448935 7 1 0 1.882560 -1.171550 -1.713520 8 1 0 3.087830 -1.139792 -0.449551 9 6 0 -0.755838 0.691674 -0.889795 10 1 0 -0.450709 1.346191 -1.694744 11 6 0 -0.755875 -0.691720 -0.889837 12 1 0 -0.450636 -1.346317 -1.694672 13 1 0 0.964289 -2.445366 0.238286 14 1 0 0.963776 2.445304 0.238383 15 6 0 0.813890 -0.705786 1.466729 16 1 0 0.370794 -1.245484 2.299874 17 6 0 0.813728 0.705653 1.466759 18 1 0 0.370450 1.245205 2.299899 19 8 0 -1.797120 1.144023 -0.082811 20 8 0 -1.797215 -1.144019 -0.082886 21 6 0 -2.587677 -0.000031 0.207266 22 1 0 -2.856627 -0.000004 1.267242 23 1 0 -3.494423 -0.000010 -0.423451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534670 0.9990230 0.9273999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16813 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49470 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74704 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81299 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86660 0.88233 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98559 1.01132 Alpha virt. eigenvalues -- 1.05343 1.07617 1.12037 1.12970 1.14031 Alpha virt. eigenvalues -- 1.14814 1.19960 1.20299 1.25153 1.28994 Alpha virt. eigenvalues -- 1.31427 1.32935 1.39990 1.41505 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48671 1.53312 1.56396 1.58414 Alpha virt. eigenvalues -- 1.62897 1.64406 1.67976 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79220 1.85799 1.87086 1.89386 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01321 2.01547 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0.329143 -0.035087 0.371250 5.075077 -0.028744 -0.035153 5 H 0.356912 -0.037705 0.001630 -0.028744 0.625234 -0.043447 6 H 0.368646 -0.034290 0.002203 -0.035153 -0.043447 0.601465 7 H -0.028743 0.001627 -0.037711 0.356906 -0.011486 0.004712 8 H -0.035153 0.002207 -0.034290 0.368646 0.004710 -0.010680 9 C -0.016339 0.108674 -0.005093 -0.008674 -0.005285 0.002107 10 H -0.002064 -0.025392 0.001567 0.000177 0.007911 -0.000275 11 C -0.008677 -0.005096 0.108648 -0.016320 0.000463 0.000388 12 H 0.000178 0.001566 -0.025383 -0.002068 -0.000510 0.000014 13 H 0.005215 0.000197 0.361728 -0.053193 -0.000165 -0.000109 14 H -0.053190 0.361729 0.000197 0.005215 -0.001213 -0.000541 15 C -0.030115 -0.040451 0.567590 -0.024797 0.000899 0.001828 16 H -0.000116 0.005863 -0.049076 0.005622 0.000016 -0.000002 17 C -0.024795 0.567554 -0.040451 -0.030120 0.003491 -0.005810 18 H 0.005622 -0.049075 0.005862 -0.000116 -0.000185 -0.000064 19 O 0.000367 -0.020448 -0.000062 0.000171 0.000142 -0.000024 20 O 0.000172 -0.000063 -0.020429 0.000366 -0.000004 -0.000001 21 C 0.000003 0.001063 0.001061 0.000003 -0.000011 0.000000 22 H -0.000003 0.000222 0.000222 -0.000003 -0.000001 0.000000 23 H 0.000003 -0.000104 -0.000104 0.000003 0.000001 0.000000 7 8 9 10 11 12 1 C -0.028743 -0.035153 -0.016339 -0.002064 -0.008677 0.000178 2 C 0.001627 0.002207 0.108674 -0.025392 -0.005096 0.001566 3 C -0.037711 -0.034290 -0.005093 0.001567 0.108648 -0.025383 4 C 0.356906 0.368646 -0.008674 0.000177 -0.016320 -0.002068 5 H -0.011486 0.004710 -0.005285 0.007911 0.000463 -0.000510 6 H 0.004712 -0.010680 0.002107 -0.000275 0.000388 0.000014 7 H 0.625254 -0.043451 0.000464 -0.000511 -0.005291 0.007915 8 H -0.043451 0.601468 0.000388 0.000014 0.002106 -0.000275 9 C 0.000464 0.000388 4.925888 0.363409 0.511383 -0.045553 10 H -0.000511 0.000014 0.363409 0.566975 -0.045557 -0.000241 11 C -0.005291 0.002106 0.511383 -0.045557 4.925850 0.363407 12 H 0.007915 -0.000275 -0.045553 -0.000241 0.363407 0.566950 13 H -0.001210 -0.000543 0.000944 -0.000045 -0.008922 0.000007 14 H -0.000165 -0.000109 -0.008928 0.000006 0.000945 -0.000045 15 C 0.003489 -0.005804 -0.027127 0.001155 -0.014266 -0.000242 16 H -0.000185 -0.000064 0.000247 0.000012 0.000047 -0.000105 17 C 0.000899 0.001826 -0.014288 -0.000241 -0.027141 0.001156 18 H 0.000016 -0.000002 0.000046 -0.000105 0.000247 0.000012 19 O -0.000004 -0.000001 0.232631 -0.034868 -0.040901 0.002095 20 O 0.000142 -0.000024 -0.040904 0.002095 0.232649 -0.034866 21 C -0.000011 0.000000 -0.062517 0.005510 -0.062520 0.005511 22 H -0.000001 0.000000 0.005088 -0.000316 0.005088 -0.000315 23 H 0.000001 0.000000 0.005053 0.000723 0.005053 0.000723 13 14 15 16 17 18 1 C 0.005215 -0.053190 -0.030115 -0.000116 -0.024795 0.005622 2 C 0.000197 0.361729 -0.040451 0.005863 0.567554 -0.049075 3 C 0.361728 0.000197 0.567590 -0.049076 -0.040451 0.005862 4 C -0.053193 0.005215 -0.024797 0.005622 -0.030120 -0.000116 5 H -0.000165 -0.001213 0.000899 0.000016 0.003491 -0.000185 6 H -0.000109 -0.000541 0.001828 -0.000002 -0.005810 -0.000064 7 H -0.001210 -0.000165 0.003489 -0.000185 0.000899 0.000016 8 H -0.000543 -0.000109 -0.005804 -0.000064 0.001826 -0.000002 9 C 0.000944 -0.008928 -0.027127 0.000247 -0.014288 0.000046 10 H -0.000045 0.000006 0.001155 0.000012 -0.000241 -0.000105 11 C -0.008922 0.000945 -0.014266 0.000047 -0.027141 0.000247 12 H 0.000007 -0.000045 -0.000242 -0.000105 0.001156 0.000012 13 H 0.610155 -0.000003 -0.038390 -0.007911 0.007058 -0.000146 14 H -0.000003 0.610150 0.007059 -0.000146 -0.038391 -0.007911 15 C -0.038390 0.007059 4.863673 0.366953 0.513831 -0.050067 16 H -0.007911 -0.000146 0.366953 0.612029 -0.050069 -0.007056 17 C 0.007058 -0.038391 0.513831 -0.050069 4.863754 0.366954 18 H -0.000146 -0.007911 -0.050067 -0.007056 0.366954 0.612023 19 O -0.000014 0.000695 0.002493 -0.000013 0.001625 0.000456 20 O 0.000694 -0.000014 0.001624 0.000454 0.002496 -0.000013 21 C -0.000074 -0.000074 0.002093 0.000109 0.002095 0.000109 22 H 0.000003 0.000003 -0.000026 0.000087 -0.000026 0.000087 23 H 0.000000 0.000000 0.000173 0.000002 0.000173 0.000002 19 20 21 22 23 1 C 0.000367 0.000172 0.000003 -0.000003 0.000003 2 C -0.020448 -0.000063 0.001063 0.000222 -0.000104 3 C -0.000062 -0.020429 0.001061 0.000222 -0.000104 4 C 0.000171 0.000366 0.000003 -0.000003 0.000003 5 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 6 H -0.000024 -0.000001 0.000000 0.000000 0.000000 7 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 8 H -0.000001 -0.000024 0.000000 0.000000 0.000000 9 C 0.232631 -0.040904 -0.062517 0.005088 0.005053 10 H -0.034868 0.002095 0.005510 -0.000316 0.000723 11 C -0.040901 0.232649 -0.062520 0.005088 0.005053 12 H 0.002095 -0.034866 0.005511 -0.000315 0.000723 13 H -0.000014 0.000694 -0.000074 0.000003 0.000000 14 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 15 C 0.002493 0.001624 0.002093 -0.000026 0.000173 16 H -0.000013 0.000454 0.000109 0.000087 0.000002 17 C 0.001625 0.002496 0.002095 -0.000026 0.000173 18 H 0.000456 -0.000013 0.000109 0.000087 0.000002 19 O 8.198927 -0.046033 0.265662 -0.034065 -0.050482 20 O -0.046033 8.198847 0.265690 -0.034064 -0.050496 21 C 0.265662 0.265690 4.653425 0.370051 0.344913 22 H -0.034065 -0.034064 0.370051 0.603004 -0.067628 23 H -0.050482 -0.050496 0.344913 -0.067628 0.686000 Mulliken charges: 1 1 C -0.278290 2 C -0.147916 3 C -0.147908 4 C -0.278304 5 H 0.127348 6 H 0.149032 7 H 0.127345 8 H 0.149028 9 C 0.078387 10 H 0.160061 11 C 0.078415 12 H 0.160070 13 H 0.124723 14 H 0.124730 15 C -0.101574 16 H 0.123304 17 C -0.101581 18 H 0.123305 19 O -0.478348 20 O -0.478317 21 C 0.207907 22 H 0.152590 23 H 0.125993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001911 2 C -0.023185 3 C -0.023184 4 C -0.001931 9 C 0.238448 11 C 0.238485 15 C 0.021730 17 C 0.021724 19 O -0.478348 20 O -0.478317 21 C 0.486489 Electronic spatial extent (au): = 1485.1953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0003 Z= -1.0845 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5559 YY= -66.3026 ZZ= -62.1437 XY= -0.0001 XZ= -2.8225 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4449 YY= -2.3019 ZZ= 1.8570 XY= -0.0001 XZ= -2.8225 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7758 YYY= -0.0014 ZZZ= -0.8979 XYY= 4.0795 XXY= -0.0006 XXZ= 0.4486 XZZ= -11.0193 YZZ= -0.0008 YYZ= -2.8063 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9368 YYYY= -453.5143 ZZZZ= -374.8077 XXXY= 0.0015 XXXZ= -18.8692 YYYX= -0.0020 YYYZ= 0.0001 ZZZX= -10.3954 ZZZY= -0.0024 XXYY= -281.2303 XXZZ= -255.2310 YYZZ= -134.4984 XXYZ= 0.0010 YYXZ= -1.1845 ZZXY= -0.0006 N-N= 6.491434674111D+02 E-N=-2.463394825198D+03 KE= 4.958692806537D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026272 2 O -19.168134 29.026348 3 O -10.286015 15.888299 4 O -10.237375 15.880866 5 O -10.236767 15.892190 6 O -10.185786 15.881677 7 O -10.185616 15.887771 8 O -10.185000 15.891258 9 O -10.184984 15.885154 10 O -10.169180 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290442 13 O -1.006395 2.783780 14 O -0.830585 1.393776 15 O -0.761090 1.732927 16 O -0.735994 1.473516 17 O -0.729961 1.511912 18 O -0.641460 1.871413 19 O -0.607838 1.694601 20 O -0.606733 1.507246 21 O -0.585296 1.405902 22 O -0.528804 1.344221 23 O -0.500673 1.235765 24 O -0.494695 0.988470 25 O -0.470844 1.372472 26 O -0.453088 1.129546 27 O -0.451445 1.558114 28 O -0.439889 1.455844 29 O -0.408474 1.373771 30 O -0.397522 1.222895 31 O -0.388480 1.334858 32 O -0.379519 1.738598 33 O -0.362691 1.578235 34 O -0.351213 2.028824 35 O -0.345821 1.372026 36 O -0.328469 2.079798 37 O -0.322520 1.475623 38 O -0.317249 1.376137 39 O -0.274644 1.485812 40 O -0.196484 1.364422 41 O -0.190534 1.731154 42 V -0.004624 1.485899 43 V 0.015427 1.609491 44 V 0.081003 0.915258 45 V 0.109307 1.687657 46 V 0.112674 1.183845 47 V 0.119667 0.934123 48 V 0.130573 1.027774 49 V 0.133828 1.168359 50 V 0.145683 1.769692 51 V 0.154502 1.476482 52 V 0.169649 1.340672 53 V 0.171641 1.166504 54 V 0.175198 1.480149 55 V 0.180015 1.673508 56 V 0.197232 1.280081 57 V 0.203000 1.210242 58 V 0.212528 2.247558 59 V 0.242896 1.377392 60 V 0.243181 1.426371 61 V 0.247891 1.298410 62 V 0.305769 1.659885 63 V 0.317433 1.461574 64 V 0.328654 1.784759 65 V 0.375850 2.420322 66 V 0.435525 1.974841 67 V 0.470783 1.836104 68 V 0.482678 1.849421 69 V 0.487326 1.723519 70 V 0.505742 1.943978 71 V 0.530415 2.087400 72 V 0.534119 2.110285 73 V 0.546828 2.682798 74 V 0.570172 2.010503 75 V 0.573645 2.105274 76 V 0.582491 1.893235 77 V 0.582917 2.332785 78 V 0.605969 2.037515 79 V 0.626456 1.941504 80 V 0.646685 2.544733 81 V 0.651716 2.585675 82 V 0.680280 2.396419 83 V 0.691759 2.207274 84 V 0.725481 2.419996 85 V 0.738154 2.502916 86 V 0.747039 2.102155 87 V 0.763051 2.595547 88 V 0.804861 2.689986 89 V 0.812991 2.493064 90 V 0.824750 2.636541 91 V 0.835671 2.550295 92 V 0.847835 2.544140 93 V 0.849114 2.717487 94 V 0.859153 2.467412 95 V 0.866605 2.758932 96 V 0.882332 2.477306 97 V 0.888053 2.763377 98 V 0.891083 2.716591 99 V 0.897260 2.420982 100 V 0.904024 2.640203 101 V 0.919487 2.645989 102 V 0.950573 2.581730 103 V 0.962269 2.723181 104 V 0.973377 2.502314 105 V 0.985591 2.702700 106 V 1.011319 2.626312 107 V 1.053426 2.444033 108 V 1.076172 2.863285 109 V 1.120370 2.670508 110 V 1.129700 2.448476 111 V 1.140315 2.491330 112 V 1.148139 2.912331 113 V 1.199596 2.731335 114 V 1.202995 2.410111 115 V 1.251529 2.443024 116 V 1.289938 2.615700 117 V 1.314274 3.087390 118 V 1.329347 2.513761 119 V 1.399899 2.550938 120 V 1.415053 2.593761 121 V 1.441386 2.613931 122 V 1.462960 2.614711 123 V 1.486714 2.665840 124 V 1.533119 2.751228 125 V 1.563962 2.815350 126 V 1.584138 2.784716 127 V 1.628970 2.826414 128 V 1.644064 2.794723 129 V 1.679759 2.874889 130 V 1.732462 2.884032 131 V 1.746840 2.873347 132 V 1.759787 3.108740 133 V 1.792196 3.008094 134 V 1.857990 3.081142 135 V 1.870858 3.167687 136 V 1.893860 3.375123 137 V 1.898620 3.265869 138 V 1.944157 3.272786 139 V 1.961294 3.454053 140 V 1.963138 3.440312 141 V 1.988871 3.730976 142 V 2.013211 3.677334 143 V 2.015470 3.676694 144 V 2.023218 3.500494 145 V 2.059324 3.569036 146 V 2.077825 3.498475 147 V 2.098768 3.469573 148 V 2.113544 3.535522 149 V 2.181137 3.674637 150 V 2.183627 3.631353 151 V 2.237872 3.551293 152 V 2.261902 3.625769 153 V 2.278326 3.581255 154 V 2.279651 3.534016 155 V 2.316290 3.724553 156 V 2.318620 3.591502 157 V 2.372407 3.754127 158 V 2.414594 3.847209 159 V 2.448615 3.809477 160 V 2.459896 3.794869 161 V 2.464047 3.874306 162 V 2.482312 3.840088 163 V 2.510891 4.035203 164 V 2.550345 3.953546 165 V 2.590758 4.382721 166 V 2.633649 4.414842 167 V 2.648760 4.252946 168 V 2.674129 4.230528 169 V 2.691908 4.389542 170 V 2.701537 4.314734 171 V 2.754802 4.306999 172 V 2.767509 4.287410 173 V 2.803464 4.638628 174 V 2.888717 4.501874 175 V 2.896800 4.660169 176 V 2.943394 4.756904 177 V 3.132758 4.935473 178 V 3.137584 4.878337 179 V 4.011790 10.923670 180 V 4.124351 10.774141 181 V 4.127726 10.127336 182 V 4.223094 10.317810 183 V 4.288391 10.231898 184 V 4.360763 10.435639 185 V 4.379901 10.329764 186 V 4.448621 10.394613 187 V 4.508999 10.502712 188 V 4.603246 10.567443 189 V 4.870960 11.529680 Total kinetic energy from orbitals= 4.958692806537D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|JHT114|06-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.1901214211,-0.4297970113,-0.0337666138|C,-1.182317277,-1.017321 5344,0.9322791683|C,-1.1825042348,1.7154640723,0.9323849175|C,-2.19006 11147,1.1278666368,-0.0338765929|H,-2.0189709095,-0.822812485,-1.04497 96363|H,-3.1874056172,-0.7907820789,0.2531253433|H,-2.0185524894,1.520 7351599,-1.0450892654|H,-3.1874154108,1.4889707418,0.2526212818|C,0.64 21022419,-0.3426493495,-0.2967691966|H,0.3141894676,-0.997113125,-1.09 27529046|C,0.6422033932,1.0407448696,-0.2967461903|H,0.3142450051,1.69 53948613,-1.0925497634|H,-1.0451225281,2.7944137848,0.8798914747|H,-1. 0448365805,-2.0962560925,0.8797411049|C,-0.8599531986,1.0547666358,2.1 03481305|H,-0.3933330197,1.5944034404,2.9237226722|C,-0.8598574151,-0. 3566726324,2.1034389542|H,-0.3931057917,-0.8962854141,2.9236189047|O,1 .7058764895,-0.7950853026,0.4802742965|O,1.7060779428,1.4929559181,0.4 803050288|C,2.5044123937,0.3489181598,0.7478207043|H,2.8033786558,0.34 88265415,1.7997250545|H,3.3928671586,0.3488861437,0.0915889523||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.776e-009|RMSF=7.10 3e-006|Dipole=-0.0623597,0.0001276,-0.4250657|Quadrupole=0.4508354,-1. 7114058,1.2605704,-0.0002432,2.1248889,-0.0001283|PG=C01 [X(C9H12O2)]| |@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 35 minutes 0.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:36:31 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1901214211,-0.4297970113,-0.0337666138 C,0,-1.182317277,-1.0173215344,0.9322791683 C,0,-1.1825042348,1.7154640723,0.9323849175 C,0,-2.1900611147,1.1278666368,-0.0338765929 H,0,-2.0189709095,-0.822812485,-1.0449796363 H,0,-3.1874056172,-0.7907820789,0.2531253433 H,0,-2.0185524894,1.5207351599,-1.0450892654 H,0,-3.1874154108,1.4889707418,0.2526212818 C,0,0.6421022419,-0.3426493495,-0.2967691966 H,0,0.3141894676,-0.997113125,-1.0927529046 C,0,0.6422033932,1.0407448696,-0.2967461903 H,0,0.3142450051,1.6953948613,-1.0925497634 H,0,-1.0451225281,2.7944137848,0.8798914747 H,0,-1.0448365805,-2.0962560925,0.8797411049 C,0,-0.8599531986,1.0547666358,2.103481305 H,0,-0.3933330197,1.5944034404,2.9237226722 C,0,-0.8598574151,-0.3566726324,2.1034389542 H,0,-0.3931057917,-0.8962854141,2.9236189047 O,0,1.7058764895,-0.7950853026,0.4802742965 O,0,1.7060779428,1.4929559181,0.4803050288 C,0,2.5044123937,0.3489181598,0.7478207043 H,0,2.8033786558,0.3488265415,1.7997250545 H,0,3.3928671586,0.3488861437,0.0915889523 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5577 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3009 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.3012 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3834 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4114 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0871 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8251 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.1657 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.0571 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9628 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.184 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3243 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.1953 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.9492 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.6666 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 99.4768 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 97.3202 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.0 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 94.1852 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.9486 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.6709 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 99.4815 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 97.3138 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.0014 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8257 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9633 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.1841 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.1641 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.0587 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3231 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 88.5838 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.0537 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 102.259 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 127.2455 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 116.4636 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 108.9508 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 107.0468 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 88.5727 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 102.2674 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 127.2532 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 108.9488 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 116.464 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 120.1308 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.5419 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 119.7624 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.5406 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.1316 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 119.7618 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 105.8306 calculate D2E/DX2 analytically ! ! A44 A(11,20,21) 105.8342 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2897 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5589 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8915 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5648 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8895 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5845 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -69.5169 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.1846 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 31.5541 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.0991 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -47.5687 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 156.1701 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.6723 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 67.0046 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -89.2567 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0172 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.1606 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.1856 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.1963 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0186 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.6353 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.1487 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.6735 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0197 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -64.1531 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 64.5788 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) 179.0522 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 53.0448 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.2233 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) -63.7499 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 174.1761 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -57.092 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) 57.3814 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -33.2918 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 161.0072 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 66.0268 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -99.6742 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 171.1566 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) 5.4556 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 69.5317 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -55.084 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -169.6559 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 172.1994 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 47.5837 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -66.9882 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -31.5263 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -156.142 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 89.2861 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -64.5731 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 64.1614 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) -179.0453 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.2311 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -53.0344 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) 63.7588 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 57.099 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -174.1665 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) -57.3733 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -161.0125 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 33.2819 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 99.6839 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -66.0216 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) -5.4478 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -171.1534 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0043 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -101.568 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) 109.8874 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 101.5764 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0127 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) -148.5319 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) -109.8906 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) 148.5457 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) 0.0011 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) -123.8244 calculate D2E/DX2 analytically ! ! D68 D(10,9,19,21) 141.5922 calculate D2E/DX2 analytically ! ! D69 D(11,9,19,21) -10.7505 calculate D2E/DX2 analytically ! ! D70 D(3,11,20,21) 123.8189 calculate D2E/DX2 analytically ! ! D71 D(9,11,20,21) 10.7496 calculate D2E/DX2 analytically ! ! D72 D(12,11,20,21) -141.606 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0004 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 165.7556 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -165.7591 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0039 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 17.3138 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) 136.1811 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) -102.1279 calculate D2E/DX2 analytically ! ! D80 D(11,20,21,19) -17.3136 calculate D2E/DX2 analytically ! ! D81 D(11,20,21,22) -136.177 calculate D2E/DX2 analytically ! ! D82 D(11,20,21,23) 102.1294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190121 -0.429797 -0.033767 2 6 0 -1.182317 -1.017322 0.932279 3 6 0 -1.182504 1.715464 0.932385 4 6 0 -2.190061 1.127867 -0.033877 5 1 0 -2.018971 -0.822812 -1.044980 6 1 0 -3.187406 -0.790782 0.253125 7 1 0 -2.018552 1.520735 -1.045089 8 1 0 -3.187415 1.488971 0.252621 9 6 0 0.642102 -0.342649 -0.296769 10 1 0 0.314189 -0.997113 -1.092753 11 6 0 0.642203 1.040745 -0.296746 12 1 0 0.314245 1.695395 -1.092550 13 1 0 -1.045123 2.794414 0.879891 14 1 0 -1.044837 -2.096256 0.879741 15 6 0 -0.859953 1.054767 2.103481 16 1 0 -0.393333 1.594403 2.923723 17 6 0 -0.859857 -0.356673 2.103439 18 1 0 -0.393106 -0.896285 2.923619 19 8 0 1.705876 -0.795085 0.480274 20 8 0 1.706078 1.492956 0.480305 21 6 0 2.504412 0.348918 0.747821 22 1 0 2.803379 0.348827 1.799725 23 1 0 3.392867 0.348886 0.091589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.559470 2.732786 0.000000 4 C 1.557664 2.559460 1.514630 0.000000 5 H 1.098319 2.155777 3.324529 2.203804 0.000000 6 H 1.098723 2.129072 3.280593 2.181348 1.746809 7 H 2.203812 3.324305 2.155760 1.098322 2.343548 8 H 2.181349 3.280831 2.129095 1.098723 2.897132 9 C 2.845743 2.300924 3.012613 3.201980 2.805652 10 H 2.777566 2.518074 3.701263 3.450801 2.340150 11 C 3.202142 3.012477 2.301210 2.845771 3.333849 12 H 3.450987 3.701143 2.518139 2.777486 3.433297 13 H 3.541374 3.814563 1.088927 2.218837 4.211631 14 H 2.218842 1.088927 3.814569 3.541356 2.505024 15 C 2.922517 2.401912 1.382761 2.518497 3.844663 16 H 4.009062 3.377788 2.145431 3.491888 4.923031 17 C 2.518451 1.382770 2.401920 2.922570 3.387236 18 H 3.491848 2.145446 3.377780 4.009117 4.289360 19 O 3.946704 2.931785 3.853570 4.374977 4.025128 20 O 4.375113 3.853388 2.932199 3.946843 4.643842 21 C 4.822440 3.936065 3.936352 4.822436 5.004806 22 H 5.376150 4.301697 4.302004 5.376192 5.720152 23 H 5.638424 4.848257 4.848556 5.638408 5.652668 6 7 8 9 10 6 H 0.000000 7 H 2.897359 0.000000 8 H 2.279753 1.746798 0.000000 9 C 3.894655 3.333357 4.280405 0.000000 10 H 3.757011 3.432713 4.500209 1.081406 0.000000 11 C 4.280509 2.805357 3.894700 1.383394 2.212258 12 H 4.500386 2.339808 3.756823 2.212325 2.692508 13 H 4.223250 2.505070 2.585937 3.751323 4.484945 14 H 2.586022 4.211380 4.223479 2.702790 2.635489 15 C 3.499557 3.387178 3.005212 3.157554 3.975517 16 H 4.541810 4.289316 3.866884 3.898188 4.832041 17 C 3.004928 3.844537 3.499922 2.831445 3.464707 18 H 3.866624 4.922876 4.542229 3.427691 4.079421 19 O 4.898553 4.643396 5.404909 1.392879 2.109982 20 O 5.404928 4.024981 4.898789 2.259499 3.257654 21 C 5.825842 5.004487 5.825963 2.244467 3.161738 22 H 6.291278 5.719909 6.291508 3.089424 4.046486 23 H 6.680189 5.652321 6.680258 2.862822 3.562673 11 12 13 14 15 11 C 0.000000 12 H 1.081400 0.000000 13 H 2.703128 2.635573 0.000000 14 H 3.751133 4.484825 4.890670 0.000000 15 C 2.831565 3.464644 2.134908 3.385361 0.000000 16 H 3.427870 4.079376 2.458068 4.268874 1.087078 17 C 3.157507 3.975405 3.385371 2.134901 1.411439 18 H 3.898038 4.831849 4.268865 2.458072 2.167297 19 O 2.259521 3.257745 4.540065 3.069046 3.555311 20 O 1.392886 2.109989 3.069620 4.539771 3.067772 21 C 2.244452 3.161771 4.312434 4.312012 3.695266 22 H 3.089437 4.046515 4.651661 4.651189 3.743076 23 H 2.862800 3.562750 5.128136 5.127682 4.757358 16 17 18 19 20 16 H 0.000000 17 C 2.167304 0.000000 18 H 2.490689 1.087076 0.000000 19 O 4.010832 3.067549 3.222716 0.000000 20 O 3.223059 3.555238 4.010590 2.288041 0.000000 21 C 3.831803 3.695114 3.831480 1.420558 1.420466 22 H 3.610235 3.742896 3.609841 2.062522 2.062515 23 H 4.889541 4.757207 4.889216 2.075014 2.074911 21 22 23 21 C 0.000000 22 H 1.093565 0.000000 23 H 1.104532 1.806994 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082712 0.778942 -0.707386 2 6 0 1.102743 1.366373 0.286940 3 6 0 1.103058 -1.366412 0.286907 4 6 0 2.082720 -0.778721 -0.707571 5 1 0 1.882874 1.171998 -1.713307 6 1 0 3.087731 1.139961 -0.448935 7 1 0 1.882560 -1.171550 -1.713520 8 1 0 3.087830 -1.139792 -0.449551 9 6 0 -0.755838 0.691674 -0.889795 10 1 0 -0.450709 1.346191 -1.694744 11 6 0 -0.755875 -0.691720 -0.889837 12 1 0 -0.450636 -1.346317 -1.694672 13 1 0 0.964289 -2.445366 0.238286 14 1 0 0.963776 2.445304 0.238383 15 6 0 0.813890 -0.705786 1.466729 16 1 0 0.370794 -1.245484 2.299874 17 6 0 0.813728 0.705653 1.466759 18 1 0 0.370450 1.245205 2.299899 19 8 0 -1.797120 1.144023 -0.082811 20 8 0 -1.797215 -1.144019 -0.082886 21 6 0 -2.587677 -0.000031 0.207266 22 1 0 -2.856627 -0.000004 1.267242 23 1 0 -3.494423 -0.000010 -0.423451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534670 0.9990230 0.9273999 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.935755725643 1.471987638063 -1.336766223444 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.935755725643 1.471987638063 -1.336766223444 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.935755725643 1.471987638063 -1.336766223444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.935755725643 1.471987638063 -1.336766223444 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083882972789 2.582071404366 0.542237934643 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.083882972789 2.582071404366 0.542237934643 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.083882972789 2.582071404366 0.542237934643 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083882972789 2.582071404366 0.542237934643 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084477923301 -2.582144953350 0.542174769047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.084477923301 -2.582144953350 0.542174769047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.084477923301 -2.582144953350 0.542174769047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084477923301 -2.582144953350 0.542174769047 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935770485859 -1.471570052884 -1.337114871045 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.935770485859 -1.471570052884 -1.337114871045 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.935770485859 -1.471570052884 -1.337114871045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935770485859 -1.471570052884 -1.337114871045 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.558116501198 2.214755068794 -3.237681821989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.558116501198 2.214755068794 -3.237681821989 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.834965145887 2.154213473626 -0.848364830106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.834965145887 2.154213473626 -0.848364830106 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.557522717728 -2.213908177009 -3.238083298182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.557522717728 -2.213908177009 -3.238083298182 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 5.835153546745 -2.153894952133 -0.849528468698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 5.835153546745 -2.153894952133 -0.849528468698 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.428326763575 1.307074050200 -1.681468687264 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.428326763575 1.307074050200 -1.681468687264 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.428326763575 1.307074050200 -1.681468687264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.428326763575 1.307074050200 -1.681468687264 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.851717460693 2.543932202781 -3.202602666261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.851717460693 2.543932202781 -3.202602666261 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.428397072687 -1.307162163010 -1.681547810663 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.428397072687 -1.307162163010 -1.681547810663 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.428397072687 -1.307162163010 -1.681547810663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.428397072687 -1.307162163010 -1.681547810663 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.851578824299 -2.544170513754 -3.202465111361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.851578824299 -2.544170513754 -3.202465111361 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.822242991892 -4.621071916412 0.450295002203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.822242991892 -4.621071916412 0.450295002203 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.821272214066 4.620954725434 0.450478879600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.821272214066 4.620954725434 0.450478879600 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.538028955706 -1.333741899367 2.771716391433 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.538028955706 -1.333741899367 2.771716391433 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.538028955706 -1.333741899367 2.771716391433 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.538028955706 -1.333741899367 2.771716391433 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.700699387271 -2.353623053364 4.346132246565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.700699387271 -2.353623053364 4.346132246565 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.537723800171 1.333491760026 2.771772145463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.537723800171 1.333491760026 2.771772145463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.537723800171 1.333491760026 2.771772145463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.537723800171 1.333491760026 2.771772145463 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.700049391683 2.353096742540 4.346178915560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.700049391683 2.353096742540 4.346178915560 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396063866030 2.161889453547 -0.156489388893 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396063866030 2.161889453547 -0.156489388893 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396063866030 2.161889453547 -0.156489388893 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396063866030 2.161889453547 -0.156489388893 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396245064856 -2.161881845423 -0.156632243730 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396245064856 -2.161881845423 -0.156632243730 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396245064856 -2.161881845423 -0.156632243730 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396245064856 -2.161881845423 -0.156632243730 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.890000773828 -0.000058937748 0.391676216551 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.890000773828 -0.000058937748 0.391676216551 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.890000773828 -0.000058937748 0.391676216551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.890000773828 -0.000058937748 0.391676216551 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.398243243911 -0.000007127763 2.394740737021 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.398243243911 -0.000007127763 2.394740737021 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.603502440757 -0.000018415496 -0.800205711703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.603502440757 -0.000018415496 -0.800205711703 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1434674111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\endo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586528 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.86D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.59D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16813 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00639 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49470 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74704 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81299 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86660 0.88233 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98559 1.01132 Alpha virt. eigenvalues -- 1.05343 1.07617 1.12037 1.12970 1.14031 Alpha virt. eigenvalues -- 1.14814 1.19960 1.20299 1.25153 1.28994 Alpha virt. eigenvalues -- 1.31427 1.32935 1.39990 1.41505 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48671 1.53312 1.56396 1.58414 Alpha virt. eigenvalues -- 1.62897 1.64406 1.67976 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79220 1.85799 1.87086 1.89386 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01321 2.01547 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0.329143 -0.035087 0.371250 5.075077 -0.028744 -0.035153 5 H 0.356912 -0.037705 0.001630 -0.028744 0.625234 -0.043447 6 H 0.368646 -0.034290 0.002203 -0.035153 -0.043447 0.601465 7 H -0.028743 0.001627 -0.037711 0.356906 -0.011486 0.004712 8 H -0.035153 0.002207 -0.034290 0.368646 0.004710 -0.010680 9 C -0.016339 0.108674 -0.005093 -0.008674 -0.005285 0.002107 10 H -0.002064 -0.025392 0.001567 0.000177 0.007911 -0.000275 11 C -0.008677 -0.005096 0.108648 -0.016320 0.000463 0.000388 12 H 0.000178 0.001566 -0.025383 -0.002068 -0.000510 0.000014 13 H 0.005215 0.000197 0.361728 -0.053193 -0.000165 -0.000109 14 H -0.053190 0.361729 0.000197 0.005215 -0.001213 -0.000541 15 C -0.030115 -0.040451 0.567590 -0.024797 0.000899 0.001828 16 H -0.000116 0.005863 -0.049076 0.005622 0.000016 -0.000002 17 C -0.024795 0.567554 -0.040451 -0.030120 0.003491 -0.005810 18 H 0.005622 -0.049075 0.005862 -0.000116 -0.000185 -0.000064 19 O 0.000367 -0.020448 -0.000062 0.000171 0.000142 -0.000024 20 O 0.000172 -0.000063 -0.020429 0.000366 -0.000004 -0.000001 21 C 0.000003 0.001063 0.001061 0.000003 -0.000011 0.000000 22 H -0.000003 0.000222 0.000222 -0.000003 -0.000001 0.000000 23 H 0.000003 -0.000104 -0.000104 0.000003 0.000001 0.000000 7 8 9 10 11 12 1 C -0.028743 -0.035153 -0.016339 -0.002064 -0.008677 0.000178 2 C 0.001627 0.002207 0.108674 -0.025392 -0.005096 0.001566 3 C -0.037711 -0.034290 -0.005093 0.001567 0.108648 -0.025383 4 C 0.356906 0.368646 -0.008674 0.000177 -0.016320 -0.002068 5 H -0.011486 0.004710 -0.005285 0.007911 0.000463 -0.000510 6 H 0.004712 -0.010680 0.002107 -0.000275 0.000388 0.000014 7 H 0.625254 -0.043451 0.000464 -0.000511 -0.005291 0.007915 8 H -0.043451 0.601468 0.000388 0.000014 0.002106 -0.000275 9 C 0.000464 0.000388 4.925887 0.363409 0.511383 -0.045553 10 H -0.000511 0.000014 0.363409 0.566975 -0.045557 -0.000241 11 C -0.005291 0.002106 0.511383 -0.045557 4.925852 0.363407 12 H 0.007915 -0.000275 -0.045553 -0.000241 0.363407 0.566950 13 H -0.001210 -0.000543 0.000944 -0.000045 -0.008922 0.000008 14 H -0.000165 -0.000109 -0.008928 0.000006 0.000945 -0.000045 15 C 0.003489 -0.005804 -0.027127 0.001155 -0.014266 -0.000242 16 H -0.000185 -0.000064 0.000247 0.000012 0.000047 -0.000105 17 C 0.000899 0.001826 -0.014288 -0.000241 -0.027141 0.001156 18 H 0.000016 -0.000002 0.000046 -0.000105 0.000247 0.000012 19 O -0.000004 -0.000001 0.232631 -0.034868 -0.040901 0.002095 20 O 0.000142 -0.000024 -0.040904 0.002095 0.232649 -0.034866 21 C -0.000011 0.000000 -0.062517 0.005510 -0.062520 0.005511 22 H -0.000001 0.000000 0.005088 -0.000316 0.005088 -0.000315 23 H 0.000001 0.000000 0.005053 0.000723 0.005053 0.000723 13 14 15 16 17 18 1 C 0.005215 -0.053190 -0.030115 -0.000116 -0.024795 0.005622 2 C 0.000197 0.361729 -0.040451 0.005863 0.567554 -0.049075 3 C 0.361728 0.000197 0.567590 -0.049076 -0.040451 0.005862 4 C -0.053193 0.005215 -0.024797 0.005622 -0.030120 -0.000116 5 H -0.000165 -0.001213 0.000899 0.000016 0.003491 -0.000185 6 H -0.000109 -0.000541 0.001828 -0.000002 -0.005810 -0.000064 7 H -0.001210 -0.000165 0.003489 -0.000185 0.000899 0.000016 8 H -0.000543 -0.000109 -0.005804 -0.000064 0.001826 -0.000002 9 C 0.000944 -0.008928 -0.027127 0.000247 -0.014288 0.000046 10 H -0.000045 0.000006 0.001155 0.000012 -0.000241 -0.000105 11 C -0.008922 0.000945 -0.014266 0.000047 -0.027141 0.000247 12 H 0.000008 -0.000045 -0.000242 -0.000105 0.001156 0.000012 13 H 0.610155 -0.000003 -0.038390 -0.007911 0.007058 -0.000146 14 H -0.000003 0.610150 0.007059 -0.000146 -0.038391 -0.007911 15 C -0.038390 0.007059 4.863673 0.366953 0.513832 -0.050067 16 H -0.007911 -0.000146 0.366953 0.612029 -0.050069 -0.007056 17 C 0.007058 -0.038391 0.513832 -0.050069 4.863753 0.366954 18 H -0.000146 -0.007911 -0.050067 -0.007056 0.366954 0.612023 19 O -0.000014 0.000695 0.002493 -0.000013 0.001625 0.000456 20 O 0.000694 -0.000014 0.001624 0.000454 0.002496 -0.000013 21 C -0.000074 -0.000074 0.002093 0.000109 0.002095 0.000109 22 H 0.000003 0.000003 -0.000026 0.000087 -0.000026 0.000087 23 H 0.000000 0.000000 0.000173 0.000002 0.000173 0.000002 19 20 21 22 23 1 C 0.000367 0.000172 0.000003 -0.000003 0.000003 2 C -0.020448 -0.000063 0.001063 0.000222 -0.000104 3 C -0.000062 -0.020429 0.001061 0.000222 -0.000104 4 C 0.000171 0.000366 0.000003 -0.000003 0.000003 5 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 6 H -0.000024 -0.000001 0.000000 0.000000 0.000000 7 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 8 H -0.000001 -0.000024 0.000000 0.000000 0.000000 9 C 0.232631 -0.040904 -0.062517 0.005088 0.005053 10 H -0.034868 0.002095 0.005510 -0.000316 0.000723 11 C -0.040901 0.232649 -0.062520 0.005088 0.005053 12 H 0.002095 -0.034866 0.005511 -0.000315 0.000723 13 H -0.000014 0.000694 -0.000074 0.000003 0.000000 14 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 15 C 0.002493 0.001624 0.002093 -0.000026 0.000173 16 H -0.000013 0.000454 0.000109 0.000087 0.000002 17 C 0.001625 0.002496 0.002095 -0.000026 0.000173 18 H 0.000456 -0.000013 0.000109 0.000087 0.000002 19 O 8.198927 -0.046033 0.265662 -0.034065 -0.050482 20 O -0.046033 8.198847 0.265690 -0.034064 -0.050496 21 C 0.265662 0.265690 4.653425 0.370051 0.344913 22 H -0.034065 -0.034064 0.370051 0.603004 -0.067628 23 H -0.050482 -0.050496 0.344913 -0.067628 0.686000 Mulliken charges: 1 1 C -0.278291 2 C -0.147916 3 C -0.147908 4 C -0.278304 5 H 0.127348 6 H 0.149032 7 H 0.127345 8 H 0.149028 9 C 0.078389 10 H 0.160061 11 C 0.078413 12 H 0.160070 13 H 0.124723 14 H 0.124731 15 C -0.101574 16 H 0.123304 17 C -0.101580 18 H 0.123305 19 O -0.478348 20 O -0.478317 21 C 0.207907 22 H 0.152590 23 H 0.125993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001911 2 C -0.023185 3 C -0.023184 4 C -0.001931 9 C 0.238449 11 C 0.238483 15 C 0.021730 17 C 0.021724 19 O -0.478348 20 O -0.478317 21 C 0.486489 APT charges: 1 1 C 0.094286 2 C 0.096383 3 C 0.096313 4 C 0.094284 5 H -0.045909 6 H -0.051913 7 H -0.045912 8 H -0.051906 9 C 0.311455 10 H 0.010270 11 C 0.311541 12 H 0.010276 13 H -0.023347 14 H -0.023336 15 C -0.067974 16 H 0.007989 17 C -0.068100 18 H 0.007993 19 O -0.647071 20 O -0.647178 21 C 0.812972 22 H -0.052703 23 H -0.128412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003536 2 C 0.073047 3 C 0.072967 4 C -0.003535 9 C 0.321726 11 C 0.321816 15 C -0.059985 17 C -0.060108 19 O -0.647071 20 O -0.647178 21 C 0.631856 Electronic spatial extent (au): = 1485.1953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0003 Z= -1.0845 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5559 YY= -66.3026 ZZ= -62.1437 XY= -0.0001 XZ= -2.8225 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4449 YY= -2.3019 ZZ= 1.8570 XY= -0.0001 XZ= -2.8225 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7758 YYY= -0.0013 ZZZ= -0.8979 XYY= 4.0795 XXY= -0.0006 XXZ= 0.4486 XZZ= -11.0193 YZZ= -0.0008 YYZ= -2.8063 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9368 YYYY= -453.5143 ZZZZ= -374.8077 XXXY= 0.0015 XXXZ= -18.8692 YYYX= -0.0020 YYYZ= 0.0001 ZZZX= -10.3954 ZZZY= -0.0024 XXYY= -281.2303 XXZZ= -255.2310 YYZZ= -134.4984 XXYZ= 0.0010 YYXZ= -1.1845 ZZXY= -0.0006 N-N= 6.491434674111D+02 E-N=-2.463394825634D+03 KE= 4.958692807701D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026273 2 O -19.168134 29.026347 3 O -10.286015 15.888299 4 O -10.237375 15.880866 5 O -10.236767 15.892190 6 O -10.185786 15.881677 7 O -10.185616 15.887771 8 O -10.185000 15.891257 9 O -10.184984 15.885155 10 O -10.169180 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290442 13 O -1.006395 2.783780 14 O -0.830585 1.393776 15 O -0.761090 1.732927 16 O -0.735994 1.473516 17 O -0.729961 1.511912 18 O -0.641460 1.871413 19 O -0.607838 1.694603 20 O -0.606733 1.507244 21 O -0.585296 1.405902 22 O -0.528804 1.344221 23 O -0.500673 1.235765 24 O -0.494695 0.988470 25 O -0.470844 1.372472 26 O -0.453088 1.129546 27 O -0.451445 1.558114 28 O -0.439889 1.455844 29 O -0.408474 1.373771 30 O -0.397522 1.222895 31 O -0.388480 1.334858 32 O -0.379519 1.738598 33 O -0.362691 1.578234 34 O -0.351213 2.028824 35 O -0.345821 1.372026 36 O -0.328469 2.079798 37 O -0.322520 1.475623 38 O -0.317249 1.376137 39 O -0.274644 1.485812 40 O -0.196484 1.364422 41 O -0.190534 1.731154 42 V -0.004624 1.485899 43 V 0.015427 1.609491 44 V 0.081003 0.915259 45 V 0.109307 1.687657 46 V 0.112674 1.183845 47 V 0.119667 0.934123 48 V 0.130573 1.027774 49 V 0.133828 1.168359 50 V 0.145683 1.769692 51 V 0.154502 1.476482 52 V 0.169649 1.340672 53 V 0.171641 1.166504 54 V 0.175198 1.480150 55 V 0.180015 1.673508 56 V 0.197232 1.280081 57 V 0.203000 1.210242 58 V 0.212528 2.247558 59 V 0.242896 1.377391 60 V 0.243181 1.426371 61 V 0.247891 1.298410 62 V 0.305769 1.659886 63 V 0.317433 1.461574 64 V 0.328654 1.784759 65 V 0.375850 2.420322 66 V 0.435525 1.974840 67 V 0.470783 1.836104 68 V 0.482678 1.849421 69 V 0.487326 1.723520 70 V 0.505742 1.943978 71 V 0.530415 2.087401 72 V 0.534118 2.110284 73 V 0.546828 2.682798 74 V 0.570172 2.010503 75 V 0.573645 2.105273 76 V 0.582491 1.893237 77 V 0.582917 2.332784 78 V 0.605969 2.037515 79 V 0.626456 1.941504 80 V 0.646685 2.544733 81 V 0.651716 2.585675 82 V 0.680280 2.396419 83 V 0.691759 2.207274 84 V 0.725481 2.419996 85 V 0.738154 2.502916 86 V 0.747039 2.102155 87 V 0.763051 2.595547 88 V 0.804861 2.689986 89 V 0.812991 2.493064 90 V 0.824750 2.636541 91 V 0.835671 2.550295 92 V 0.847835 2.544140 93 V 0.849114 2.717487 94 V 0.859153 2.467412 95 V 0.866605 2.758932 96 V 0.882332 2.477306 97 V 0.888053 2.763377 98 V 0.891083 2.716591 99 V 0.897260 2.420982 100 V 0.904024 2.640203 101 V 0.919487 2.645989 102 V 0.950573 2.581730 103 V 0.962269 2.723181 104 V 0.973377 2.502314 105 V 0.985591 2.702699 106 V 1.011319 2.626312 107 V 1.053426 2.444033 108 V 1.076172 2.863285 109 V 1.120370 2.670508 110 V 1.129700 2.448476 111 V 1.140315 2.491330 112 V 1.148139 2.912331 113 V 1.199596 2.731335 114 V 1.202995 2.410111 115 V 1.251529 2.443024 116 V 1.289938 2.615700 117 V 1.314274 3.087390 118 V 1.329347 2.513761 119 V 1.399899 2.550938 120 V 1.415053 2.593761 121 V 1.441386 2.613931 122 V 1.462960 2.614711 123 V 1.486714 2.665840 124 V 1.533119 2.751228 125 V 1.563962 2.815350 126 V 1.584138 2.784716 127 V 1.628970 2.826414 128 V 1.644064 2.794723 129 V 1.679759 2.874889 130 V 1.732462 2.884032 131 V 1.746840 2.873347 132 V 1.759787 3.108740 133 V 1.792196 3.008094 134 V 1.857990 3.081142 135 V 1.870858 3.167687 136 V 1.893860 3.375123 137 V 1.898620 3.265869 138 V 1.944157 3.272786 139 V 1.961294 3.454053 140 V 1.963138 3.440312 141 V 1.988871 3.730975 142 V 2.013211 3.677334 143 V 2.015470 3.676694 144 V 2.023218 3.500494 145 V 2.059324 3.569036 146 V 2.077825 3.498475 147 V 2.098768 3.469573 148 V 2.113544 3.535522 149 V 2.181137 3.674637 150 V 2.183627 3.631353 151 V 2.237872 3.551293 152 V 2.261902 3.625769 153 V 2.278326 3.581255 154 V 2.279651 3.534016 155 V 2.316290 3.724553 156 V 2.318620 3.591502 157 V 2.372407 3.754127 158 V 2.414594 3.847209 159 V 2.448615 3.809477 160 V 2.459896 3.794869 161 V 2.464047 3.874306 162 V 2.482312 3.840088 163 V 2.510891 4.035203 164 V 2.550345 3.953546 165 V 2.590758 4.382721 166 V 2.633649 4.414842 167 V 2.648760 4.252946 168 V 2.674129 4.230528 169 V 2.691908 4.389542 170 V 2.701537 4.314734 171 V 2.754802 4.306999 172 V 2.767509 4.287410 173 V 2.803464 4.638628 174 V 2.888717 4.501874 175 V 2.896800 4.660169 176 V 2.943394 4.756904 177 V 3.132758 4.935474 178 V 3.137584 4.878337 179 V 4.011790 10.923670 180 V 4.124351 10.774141 181 V 4.127726 10.127336 182 V 4.223094 10.317811 183 V 4.288391 10.231898 184 V 4.360763 10.435639 185 V 4.379901 10.329764 186 V 4.448621 10.394613 187 V 4.508999 10.502712 188 V 4.603246 10.567443 189 V 4.870960 11.529680 Total kinetic energy from orbitals= 4.958692807701D+02 Exact polarizability: 113.357 -0.001 96.187 1.772 0.001 95.221 Approx polarizability: 162.474 -0.001 175.998 16.890 0.005 166.123 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 --- -520.8839 -6.4889 -4.6586 -4.5171 -0.0005 0.0005 Low frequencies --- 0.0008 65.8973 111.3638 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1821731 6.7646322 5.4348386 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 -- -520.8839 65.8865 111.3631 Red. masses -- 7.0566 3.4202 2.2888 Frc consts -- 1.1280 0.0087 0.0167 IR Inten -- 0.5105 0.3416 1.2816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 5 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.07 0.00 0.03 6 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 7 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 8 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 9 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 12 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 13 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 14 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 15 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 16 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 17 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.08 0.00 -0.02 18 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 19 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8499 162.6140 167.7636 Red. masses -- 4.4026 2.6035 4.6504 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0369 1.0907 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 2 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 5 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 6 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 7 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 8 1 -0.20 -0.18 -0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 9 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 11 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 12 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 13 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 14 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 15 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 16 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 17 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 18 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 19 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 20 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 7 8 9 A A A Frequencies -- 232.5474 264.5667 391.1560 Red. masses -- 4.1716 4.1078 3.2721 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0748 0.7800 3.5592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 2 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 4 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 5 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 6 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 7 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 8 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 9 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 10 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 12 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 13 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 14 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 15 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 16 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 17 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 18 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 19 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 20 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5378 549.2823 582.5869 Red. masses -- 3.2816 5.4811 3.8364 Frc consts -- 0.5381 0.9743 0.7672 IR Inten -- 3.0245 0.0083 1.1299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 0.03 -0.01 0.00 2 6 0.09 0.02 0.05 0.08 -0.06 -0.16 0.07 0.03 0.04 3 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 -0.07 0.03 -0.04 4 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 -0.03 -0.01 0.00 5 1 -0.13 -0.05 0.01 0.25 0.16 -0.18 -0.10 -0.03 0.01 6 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 0.06 -0.02 -0.16 7 1 0.13 -0.05 -0.01 -0.25 0.16 0.18 0.10 -0.03 -0.01 8 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 -0.06 -0.02 0.16 9 6 -0.12 0.01 -0.10 0.01 0.02 0.02 0.20 -0.01 0.22 10 1 -0.05 0.05 -0.03 0.01 0.04 0.03 0.36 0.05 0.34 11 6 0.12 0.01 0.10 -0.01 0.02 -0.02 -0.20 -0.01 -0.22 12 1 0.05 0.05 0.03 -0.01 0.04 -0.03 -0.36 0.05 -0.34 13 1 0.04 0.00 0.02 0.09 -0.07 -0.09 -0.04 0.03 0.02 14 1 -0.04 0.00 -0.02 -0.09 -0.07 0.09 0.04 0.03 -0.02 15 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 0.12 0.03 0.02 16 1 0.52 -0.08 0.21 -0.04 -0.02 0.31 0.28 0.00 0.09 17 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 -0.12 0.03 -0.02 18 1 -0.52 -0.08 -0.21 0.04 -0.02 -0.31 -0.28 0.00 -0.09 19 8 0.03 0.01 0.05 -0.02 0.01 -0.01 -0.04 -0.01 -0.09 20 8 -0.03 0.01 -0.05 0.02 0.01 0.01 0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 23 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 597.3783 700.9868 744.6083 Red. masses -- 5.4913 1.1697 6.5765 Frc consts -- 1.1546 0.3386 2.1483 IR Inten -- 2.4044 19.8486 1.5335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 2 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 3 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 4 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 5 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 6 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 7 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 8 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 9 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 10 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 11 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 12 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 13 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 14 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 15 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 16 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 17 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 18 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 19 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 23 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1908 817.5778 818.3800 Red. masses -- 1.1467 1.6044 1.5524 Frc consts -- 0.4123 0.6318 0.6126 IR Inten -- 15.4323 0.8888 26.6539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 -0.04 0.00 0.01 2 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 3 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 4 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 5 1 0.19 0.10 -0.02 -0.10 0.02 0.04 0.06 0.02 0.00 6 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 7 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 8 1 -0.05 0.10 0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 9 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 10 1 0.38 0.18 0.33 0.01 -0.02 0.05 0.40 0.20 0.48 11 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 12 1 0.38 -0.18 0.34 -0.01 -0.02 -0.05 -0.40 0.20 -0.48 13 1 0.12 0.02 0.03 0.49 -0.14 0.29 0.02 0.00 0.02 14 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 15 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 16 1 0.27 -0.08 0.09 0.28 -0.01 0.07 -0.14 0.05 0.00 17 6 -0.04 0.00 -0.02 0.07 0.04 0.08 0.01 0.00 -0.03 18 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 0.14 0.05 0.00 19 8 0.00 -0.01 0.00 -0.03 0.04 0.02 0.01 0.03 -0.01 20 8 0.00 0.01 0.00 0.03 0.04 -0.02 -0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5943 849.3911 866.7909 Red. masses -- 1.9907 1.6202 3.8473 Frc consts -- 0.8229 0.6887 1.7031 IR Inten -- 0.6362 1.7942 11.9645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 2 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 3 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 5 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 6 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 7 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 8 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 9 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 10 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 11 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 12 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 13 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 14 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 15 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 16 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 17 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 18 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8651 961.4623 961.7298 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7053 0.9599 IR Inten -- 0.6579 0.1777 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 4 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 5 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 6 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.08 -0.11 7 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 8 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 9 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.02 10 1 0.05 0.03 0.06 0.08 0.16 0.12 0.04 0.01 -0.01 11 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 12 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 13 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.12 14 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.10 15 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.13 0.04 -0.03 16 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.54 0.12 -0.32 17 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 18 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 0.53 0.12 0.32 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1340 1008.1370 1016.8926 Red. masses -- 3.5432 1.7772 5.8223 Frc consts -- 1.9729 1.0642 3.5473 IR Inten -- 62.0344 6.3548 2.2996 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.06 0.03 -0.06 -0.02 0.03 0.01 2 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 0.03 -0.02 0.02 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 0.03 0.02 0.02 4 6 -0.03 0.02 0.01 -0.06 0.03 0.06 -0.02 -0.03 0.01 5 1 -0.02 0.03 0.00 0.04 0.00 -0.07 -0.05 0.09 0.05 6 1 0.02 0.03 -0.02 0.05 0.05 -0.05 0.01 -0.04 -0.02 7 1 0.02 0.03 0.00 -0.04 0.00 0.07 -0.05 -0.09 0.05 8 1 -0.02 0.03 0.02 -0.05 0.05 0.05 0.01 0.04 -0.02 9 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 0.21 0.04 -0.18 10 1 -0.38 0.25 0.15 0.12 0.01 0.07 0.22 0.12 -0.13 11 6 0.05 0.00 -0.08 0.02 -0.02 0.02 0.21 -0.04 -0.18 12 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 0.22 -0.12 -0.13 13 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 -0.12 0.05 0.04 14 1 0.07 -0.03 0.00 0.51 0.01 0.25 -0.12 -0.05 0.04 15 6 0.02 0.02 -0.02 0.00 0.06 -0.10 -0.01 0.04 -0.03 16 1 0.01 0.02 -0.02 0.33 -0.04 0.01 0.08 0.05 0.02 17 6 -0.02 0.02 0.02 0.00 0.06 0.10 -0.01 -0.04 -0.03 18 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 0.08 -0.05 0.02 19 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 0.18 0.07 20 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 0.07 21 6 0.00 0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 0.14 22 1 0.00 0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 0.16 23 1 0.00 0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9478 1051.8527 1072.3289 Red. masses -- 2.8539 2.0158 1.8906 Frc consts -- 1.7664 1.3140 1.2809 IR Inten -- 4.6108 5.3945 82.6598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 4 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 5 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 6 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 7 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 8 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 12 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 13 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 14 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 15 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 16 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 17 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 18 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 19 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 20 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.14 0.00 0.01 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.1544 1111.3707 1163.9808 Red. masses -- 3.0187 1.7462 1.5059 Frc consts -- 2.0751 1.2707 1.2021 IR Inten -- 1.4137 4.7904 9.4752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 5 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 6 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 0.01 -0.02 -0.01 7 1 -0.03 0.03 0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 8 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 0.01 0.02 -0.01 9 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 10 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 -0.07 0.13 0.07 11 6 0.13 0.00 -0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 12 1 0.60 -0.07 0.07 0.05 0.08 -0.02 -0.07 -0.13 0.07 13 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 0.01 0.00 -0.05 14 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 0.01 0.00 -0.05 15 6 0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 16 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 0.03 0.02 17 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 18 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 -0.03 0.02 19 8 0.12 0.05 -0.09 0.01 0.00 0.00 0.03 0.02 0.04 20 8 -0.12 0.05 0.09 0.01 0.00 0.00 0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 0.28 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6527 1191.3322 1198.8088 Red. masses -- 1.1801 1.1627 1.9746 Frc consts -- 0.9807 0.9723 1.6720 IR Inten -- 65.6592 0.0073 235.1563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 6 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 7 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 8 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 -0.36 0.35 0.20 11 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 12 1 -0.03 -0.06 0.07 0.03 0.00 0.01 -0.36 -0.35 0.20 13 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 14 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 15 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 16 1 -0.06 0.37 0.22 -0.06 0.36 0.21 0.03 -0.21 -0.13 17 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 18 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.6252 1233.9247 1290.5941 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9332 0.9895 1.0718 IR Inten -- 0.3227 4.8194 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 2 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 -0.01 -0.03 5 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 6 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 7 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 8 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 9 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 0.01 10 1 -0.03 0.08 0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 11 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 -0.01 12 1 0.03 0.08 -0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 13 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 19 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1304.9999 1324.0224 1370.2917 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5256 9.8482 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 5 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 6 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 7 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 8 1 0.02 0.07 -0.03 0.13 0.27 -0.13 -0.13 -0.29 0.13 9 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 12 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 13 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 14 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 15 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 16 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 17 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 18 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 19 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1430 1459.6094 1461.2507 Red. masses -- 1.5824 1.3463 2.8439 Frc consts -- 1.8408 1.6899 3.5778 IR Inten -- 2.7881 5.4381 58.7104 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 2 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 3 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 4 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 5 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 6 1 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 7 1 0.11 0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 8 1 0.06 0.18 -0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 9 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 11 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 12 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 13 1 -0.15 0.05 0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 14 1 0.15 0.05 -0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 15 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 16 1 -0.06 0.40 0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 17 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 18 1 0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 19 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1483.5666 1518.1591 1539.0041 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6963 IR Inten -- 9.6871 0.8050 9.8802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 2 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 4 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 5 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 6 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 7 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 8 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 11 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 12 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 13 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 14 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 15 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 16 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 17 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 18 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 23 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1568.9700 1573.4374 1613.1632 Red. masses -- 2.6817 1.2373 3.8027 Frc consts -- 3.8894 1.8047 5.8305 IR Inten -- 18.6603 1.1593 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 2 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 3 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 4 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 5 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 6 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 7 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 8 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 9 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 10 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 12 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 13 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 14 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 15 6 -0.02 0.18 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 16 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 17 6 -0.02 -0.18 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 18 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.39 0.00 -0.13 -0.66 0.00 -0.19 0.00 0.00 0.00 23 1 -0.24 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6666 3016.5066 3032.3329 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7451 IR Inten -- 203.6945 36.2183 76.4844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 5 1 0.00 0.00 0.01 -0.09 0.13 -0.36 -0.10 0.15 -0.41 6 1 -0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.17 0.14 7 1 0.00 0.00 0.01 0.09 0.13 0.36 -0.10 -0.16 -0.43 8 1 -0.01 0.00 0.00 -0.53 0.18 -0.15 0.48 -0.16 0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4216 3058.2877 3111.5702 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2508 IR Inten -- 3.7297 54.7710 40.9586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 6 1 0.35 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 7 1 -0.11 -0.20 -0.53 0.10 0.19 0.49 0.00 0.00 0.00 8 1 -0.37 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3572 3163.3338 3182.8137 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0099 2.4051 29.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 0.62 0.03 0.09 0.66 0.03 -0.04 -0.31 -0.02 14 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 0.04 -0.31 0.02 15 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 16 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 17 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 18 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 0.26 -0.31 -0.49 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6455 3240.2277 3259.6114 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2823 0.3590 8.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 13 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.865701806.506131946.02260 X 0.99964 0.00000 -0.02682 Y 0.00000 1.00000 0.00000 Z 0.02682 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95347 0.99902 0.92740 1 imaginary frequencies ignored. Zero-point vibrational energy 507888.0 (Joules/Mol) 121.38814 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 160.23 189.70 233.97 241.37 (Kelvin) 334.58 380.65 562.79 759.01 790.29 838.21 859.49 1008.56 1071.32 1123.96 1176.31 1177.46 1205.11 1222.08 1247.12 1332.11 1383.33 1383.71 1398.68 1450.48 1463.08 1474.67 1513.38 1542.84 1554.10 1599.01 1674.71 1708.77 1714.06 1724.82 1744.69 1775.34 1856.87 1877.60 1904.97 1971.54 2021.68 2100.05 2102.41 2134.52 2184.29 2214.28 2257.40 2263.82 2320.98 4268.37 4340.07 4362.85 4364.41 4400.19 4476.85 4547.04 4551.33 4579.35 4602.13 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158440 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332146 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.095 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.245 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.460 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132678D-72 -72.877200 -167.805954 Total V=0 0.126130D+17 16.100818 37.073503 Vib (Bot) 0.278982D-86 -86.554423 -199.298925 Vib (Bot) 1 0.313197D+01 0.495818 1.141663 Vib (Bot) 2 0.183860D+01 0.264487 0.609004 Vib (Bot) 3 0.154547D+01 0.189061 0.435329 Vib (Bot) 4 0.124222D+01 0.094197 0.216898 Vib (Bot) 5 0.120212D+01 0.079948 0.184088 Vib (Bot) 6 0.846012D+00 -0.072624 -0.167222 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311306 Vib (Bot) 8 0.458596D+00 -0.338570 -0.779586 Vib (Bot) 9 0.303856D+00 -0.517332 -1.191202 Vib (Bot) 10 0.285901D+00 -0.543784 -1.252108 Vib (Bot) 11 0.260883D+00 -0.583554 -1.343682 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265212D+03 2.423594 5.580531 Vib (V=0) 1 0.367163D+01 0.564859 1.300636 Vib (V=0) 2 0.240537D+01 0.381182 0.877705 Vib (V=0) 3 0.212434D+01 0.327224 0.753461 Vib (V=0) 4 0.183907D+01 0.264598 0.609259 Vib (V=0) 5 0.180196D+01 0.255745 0.588874 Vib (V=0) 6 0.148272D+01 0.171059 0.393877 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117846D+01 0.071315 0.164210 Vib (V=0) 9 0.108509D+01 0.035465 0.081661 Vib (V=0) 10 0.107597D+01 0.031800 0.073221 Vib (V=0) 11 0.106397D+01 0.026929 0.062005 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645126D+06 5.809644 13.377201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001395 0.000002135 -0.000002414 2 6 -0.000004045 -0.000003707 0.000005154 3 6 -0.000001445 0.000001596 0.000000914 4 6 0.000002726 0.000000147 -0.000002356 5 1 0.000001734 0.000000592 -0.000001201 6 1 0.000000221 -0.000000235 -0.000001851 7 1 0.000000444 -0.000000537 -0.000001274 8 1 0.000000144 0.000000232 -0.000001021 9 6 -0.000002082 -0.000003131 -0.000002423 10 1 -0.000001464 -0.000001390 0.000001907 11 6 0.000015851 0.000000170 0.000008470 12 1 0.000004203 -0.000001828 -0.000001449 13 1 -0.000001157 0.000000163 0.000000532 14 1 -0.000001421 -0.000000327 -0.000000524 15 6 -0.000002067 0.000000510 -0.000000375 16 1 0.000001068 -0.000000871 -0.000001240 17 6 0.000000922 -0.000000394 -0.000000073 18 1 -0.000000036 0.000000016 -0.000000488 19 8 0.000016890 0.000018861 -0.000004599 20 8 -0.000024656 0.000022710 -0.000003227 21 6 -0.000003568 -0.000033278 0.000003622 22 1 -0.000004145 0.000003669 0.000002040 23 1 0.000000488 -0.000005102 0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033278 RMS 0.000007102 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020939 RMS 0.000003051 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 --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11629 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19477 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32973 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40580 Eigenvalues --- 0.42545 0.43451 0.44317 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D68 1 0.56948 0.56939 -0.17308 0.17307 0.15258 D72 D28 D53 D3 D40 1 -0.15254 0.12042 -0.12039 -0.11464 0.11463 Angle between quadratic step and forces= 77.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026117 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34812 0.00000 0.00000 0.00021 0.00021 4.34832 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 4.34866 0.00000 0.00000 -0.00033 -0.00033 4.34832 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R15 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R16 2.63216 0.00000 0.00000 -0.00004 -0.00004 2.63212 R17 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R18 2.63217 -0.00001 0.00000 -0.00005 -0.00005 2.63212 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68447 -0.00002 0.00000 -0.00007 -0.00007 2.68440 R23 2.68429 0.00002 0.00000 0.00010 0.00010 2.68440 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A2 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A3 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A4 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A5 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A6 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A7 1.64402 0.00000 0.00000 -0.00008 -0.00008 1.64394 A8 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A9 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A10 1.73620 0.00000 0.00000 0.00006 0.00006 1.73626 A11 1.69856 0.00000 0.00000 -0.00007 -0.00007 1.69849 A12 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A13 1.64384 0.00000 0.00000 0.00009 0.00009 1.64394 A14 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A15 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A16 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A17 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A18 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A23 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A24 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A25 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A26 1.86844 0.00000 0.00000 -0.00006 -0.00006 1.86838 A27 1.78476 0.00000 0.00000 0.00008 0.00008 1.78483 A28 2.22085 0.00000 0.00000 0.00003 0.00003 2.22089 A29 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A30 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A31 1.86832 0.00000 0.00000 0.00006 0.00006 1.86838 A32 1.54588 0.00000 0.00000 0.00017 0.00017 1.54605 A33 1.78490 -0.00001 0.00000 -0.00007 -0.00007 1.78483 A34 2.22099 0.00000 0.00000 -0.00010 -0.00010 2.22089 A35 1.90151 0.00000 0.00000 0.00004 0.00004 1.90156 A36 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 A37 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A38 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A39 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A40 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A41 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A42 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A43 1.84709 0.00000 0.00000 0.00012 0.00012 1.84721 A44 1.84715 -0.00001 0.00000 0.00006 0.00006 1.84721 A45 1.87256 0.00000 0.00000 0.00005 0.00005 1.87260 A46 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A47 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A48 1.91227 0.00000 0.00000 -0.00006 -0.00006 1.91220 A49 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A50 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 D1 -1.21330 0.00000 0.00000 -0.00012 -0.00012 -1.21342 D2 -3.00519 0.00000 0.00000 -0.00015 -0.00015 -3.00534 D3 0.55072 0.00000 0.00000 -0.00025 -0.00025 0.55048 D4 0.96166 0.00000 0.00000 -0.00013 -0.00013 0.96153 D5 -0.83023 0.00000 0.00000 -0.00016 -0.00016 -0.83039 D6 2.72568 0.00000 0.00000 -0.00025 -0.00025 2.72543 D7 2.96134 0.00000 0.00000 -0.00014 -0.00014 2.96120 D8 1.16945 0.00000 0.00000 -0.00017 -0.00017 1.16928 D9 -1.55782 0.00000 0.00000 -0.00026 -0.00026 -1.55809 D10 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D11 2.16701 0.00000 0.00000 0.00030 0.00030 2.16731 D12 -2.09763 0.00000 0.00000 0.00031 0.00031 -2.09732 D13 -2.16763 0.00000 0.00000 0.00032 0.00032 -2.16732 D14 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D15 2.01822 0.00000 0.00000 0.00033 0.00033 2.01855 D16 2.09699 0.00000 0.00000 0.00033 0.00033 2.09732 D17 -2.01888 0.00000 0.00000 0.00033 0.00033 -2.01855 D18 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D19 -1.11968 0.00000 0.00000 -0.00007 -0.00007 -1.11975 D20 1.12711 0.00000 0.00000 -0.00005 -0.00005 1.12706 D21 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D22 0.92581 0.00000 0.00000 -0.00009 -0.00009 0.92572 D23 -3.11058 0.00000 0.00000 -0.00007 -0.00007 -3.11066 D24 -1.11264 0.00000 0.00000 -0.00005 -0.00005 -1.11270 D25 3.03995 0.00000 0.00000 -0.00008 -0.00008 3.03987 D26 -0.99644 0.00000 0.00000 -0.00007 -0.00007 -0.99651 D27 1.00149 0.00000 0.00000 -0.00005 -0.00005 1.00145 D28 -0.58105 0.00000 0.00000 0.00009 0.00009 -0.58096 D29 2.81011 0.00000 0.00000 0.00008 0.00008 2.81018 D30 1.15239 0.00000 0.00000 -0.00004 -0.00004 1.15235 D31 -1.73964 0.00000 0.00000 -0.00005 -0.00005 -1.73970 D32 2.98725 0.00000 0.00000 0.00000 0.00000 2.98724 D33 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D34 1.21356 0.00000 0.00000 -0.00013 -0.00013 1.21342 D35 -0.96140 0.00000 0.00000 -0.00013 -0.00013 -0.96153 D36 -2.96105 0.00000 0.00000 -0.00014 -0.00014 -2.96120 D37 3.00545 0.00000 0.00000 -0.00011 -0.00011 3.00534 D38 0.83049 0.00000 0.00000 -0.00010 -0.00010 0.83039 D39 -1.16916 0.00000 0.00000 -0.00012 -0.00012 -1.16928 D40 -0.55024 0.00000 0.00000 -0.00024 -0.00024 -0.55047 D41 -2.72519 0.00000 0.00000 -0.00023 -0.00023 -2.72542 D42 1.55834 0.00000 0.00000 -0.00025 -0.00025 1.55809 D43 -1.12701 0.00000 0.00000 -0.00005 -0.00005 -1.12706 D44 1.11983 0.00000 0.00000 -0.00008 -0.00008 1.11975 D45 -3.12493 0.00000 0.00000 -0.00009 -0.00009 -3.12502 D46 3.11072 0.00000 0.00000 -0.00006 -0.00006 3.11066 D47 -0.92563 0.00000 0.00000 -0.00009 -0.00009 -0.92572 D48 1.11280 0.00000 0.00000 -0.00010 -0.00010 1.11270 D49 0.99657 0.00000 0.00000 -0.00005 -0.00005 0.99651 D50 -3.03978 0.00000 0.00000 -0.00009 -0.00009 -3.03987 D51 -1.00135 0.00000 0.00000 -0.00009 -0.00009 -1.00145 D52 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D53 0.58088 0.00000 0.00000 0.00008 0.00008 0.58096 D54 1.73981 0.00000 0.00000 -0.00012 -0.00012 1.73970 D55 -1.15229 0.00000 0.00000 -0.00005 -0.00005 -1.15234 D56 -0.09508 0.00000 0.00000 -0.00012 -0.00012 -0.09520 D57 -2.98719 0.00000 0.00000 -0.00005 -0.00005 -2.98724 D58 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 D59 -1.77270 0.00000 0.00000 -0.00015 -0.00015 -1.77285 D60 1.91790 -0.00001 0.00000 0.00004 0.00004 1.91794 D61 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D62 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D63 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59240 D64 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D65 2.59261 0.00000 0.00000 -0.00022 -0.00022 2.59239 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 -2.16114 0.00000 0.00000 0.00049 0.00049 -2.16065 D68 2.47125 0.00000 0.00000 0.00049 0.00049 2.47174 D69 -0.18763 0.00000 0.00000 0.00046 0.00046 -0.18717 D70 2.16105 0.00000 0.00000 -0.00039 -0.00039 2.16066 D71 0.18762 0.00000 0.00000 -0.00045 -0.00045 0.18717 D72 -2.47149 0.00000 0.00000 -0.00025 -0.00025 -2.47174 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D75 -2.89304 0.00000 0.00000 0.00006 0.00006 -2.89298 D76 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D77 0.30218 0.00000 0.00000 -0.00074 -0.00074 0.30144 D78 2.37681 0.00000 0.00000 -0.00077 -0.00077 2.37604 D79 -1.78247 0.00000 0.00000 -0.00078 -0.00078 -1.78324 D80 -0.30218 0.00000 0.00000 0.00074 0.00074 -0.30144 D81 -2.37674 0.00000 0.00000 0.00070 0.00070 -2.37604 D82 1.78250 0.00000 0.00000 0.00075 0.00075 1.78324 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001661 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.052843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3009 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3012 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0983 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3834 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,20) 1.3929 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4114 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0871 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8251 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1657 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.0571 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9628 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.184 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3243 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.1953 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9492 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.6666 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.4768 -DE/DX = 0.0 ! ! A11 A(9,2,17) 97.3202 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.0 -DE/DX = 0.0 ! ! A13 A(4,3,11) 94.1852 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.9486 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.6709 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.4815 -DE/DX = 0.0 ! ! A17 A(11,3,15) 97.3138 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.0014 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8257 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9633 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1841 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.1641 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.0587 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3231 -DE/DX = 0.0 ! ! A25 A(2,9,10) 88.5838 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.0537 -DE/DX = 0.0 ! ! A27 A(2,9,19) 102.259 -DE/DX = 0.0 ! ! A28 A(10,9,11) 127.2455 -DE/DX = 0.0 ! ! A29 A(10,9,19) 116.4636 -DE/DX = 0.0 ! ! A30 A(11,9,19) 108.9508 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.0468 -DE/DX = 0.0 ! ! A32 A(3,11,12) 88.5727 -DE/DX = 0.0 ! ! A33 A(3,11,20) 102.2674 -DE/DX = 0.0 ! ! A34 A(9,11,12) 127.2532 -DE/DX = 0.0 ! ! A35 A(9,11,20) 108.9488 -DE/DX = 0.0 ! ! A36 A(12,11,20) 116.464 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.1308 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.5419 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.7624 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.5406 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.1316 -DE/DX = 0.0 ! ! A42 A(15,17,18) 119.7618 -DE/DX = 0.0 ! ! A43 A(9,19,21) 105.8306 -DE/DX = 0.0 ! ! A44 A(11,20,21) 105.8342 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2897 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5589 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8915 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5648 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8895 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5845 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.5169 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.1846 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 31.5541 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.0991 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.5687 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 156.1701 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.6723 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 67.0046 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -89.2567 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0172 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.1606 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.1856 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1963 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0186 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6353 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.1487 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.6735 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0197 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -64.1531 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 64.5788 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) 179.0522 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 53.0448 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2233 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) -63.7499 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 174.1761 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -57.092 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) 57.3814 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -33.2918 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 161.0072 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 66.0268 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -99.6742 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 171.1566 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) 5.4556 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 69.5317 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -55.084 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -169.6559 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 172.1994 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 47.5837 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -66.9882 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -31.5263 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -156.142 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 89.2861 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -64.5731 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 64.1614 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) -179.0453 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2311 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -53.0344 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) 63.7588 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 57.099 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -174.1665 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) -57.3733 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -161.0125 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 33.2819 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 99.6839 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -66.0216 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) -5.4478 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -171.1534 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0043 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -101.568 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) 109.8874 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 101.5764 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0127 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) -148.5319 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) -109.8906 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) 148.5457 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.0011 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -123.8244 -DE/DX = 0.0 ! ! D68 D(10,9,19,21) 141.5922 -DE/DX = 0.0 ! ! D69 D(11,9,19,21) -10.7505 -DE/DX = 0.0 ! ! D70 D(3,11,20,21) 123.8189 -DE/DX = 0.0 ! ! D71 D(9,11,20,21) 10.7496 -DE/DX = 0.0 ! ! D72 D(12,11,20,21) -141.606 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0004 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 165.7556 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -165.7591 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0039 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 17.3138 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 136.1811 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -102.1279 -DE/DX = 0.0 ! ! D80 D(11,20,21,19) -17.3136 -DE/DX = 0.0 ! ! D81 D(11,20,21,22) -136.177 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 9 minutes 39.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:46:11 2018.