Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10716. 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 17-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).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 -2.36128 -0.00023 0.35958 C -0.62864 -0.7004 -0.99634 C -0.62825 0.70044 -0.99583 H -2.2175 -0.00062 1.44766 H -0.36778 -1.41654 -1.75217 H -0.36894 1.41645 -1.75245 H -3.40347 -0.00002 0.01342 O -1.69753 1.16491 -0.1983 O -1.69781 -1.16516 -0.19923 C 0.7036 -0.77009 1.43474 C 0.70394 0.77093 1.43424 H -0.28796 -1.15949 1.74165 H 1.42205 -1.14177 2.19505 H -0.28695 1.16095 1.74229 H 1.42369 1.14275 2.19327 C 2.02334 -0.70334 -0.70262 H 2.61795 -1.24859 -1.42867 C 1.09473 -1.35493 0.10159 H 0.93521 -2.42877 0.00903 C 2.02298 0.70299 -0.70329 H 2.61737 1.24791 -1.42973 C 1.09366 1.3548 0.10019 H 0.93448 2.4287 0.00721 Add virtual bond connecting atoms H12 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H14 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms C18 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.1457 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0735 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4125 calculate D2E/DX2 analytically ! ! R11 R(3,22) 2.1435 calculate D2E/DX2 analytically ! ! R12 R(4,12) 2.2699 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.2722 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.5074 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.1085 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.5075 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0854 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.3906 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.4063 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0896 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0853 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3907 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9011 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7374 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7415 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2093 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2032 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6718 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8634 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.214 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 107.7367 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2141 calculate D2E/DX2 analytically ! ! A11 A(5,2,18) 87.7991 calculate D2E/DX2 analytically ! ! A12 A(9,2,18) 102.6419 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8213 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.197 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 107.7998 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.1919 calculate D2E/DX2 analytically ! ! A17 A(6,3,22) 87.8639 calculate D2E/DX2 analytically ! ! A18 A(8,3,22) 102.6524 calculate D2E/DX2 analytically ! ! A19 A(1,4,12) 103.8831 calculate D2E/DX2 analytically ! ! A20 A(1,4,14) 103.8667 calculate D2E/DX2 analytically ! ! A21 A(12,4,14) 61.4433 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4009 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.3995 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 110.5816 calculate D2E/DX2 analytically ! ! A25 A(11,10,13) 109.5655 calculate D2E/DX2 analytically ! ! A26 A(11,10,18) 112.8075 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 105.7615 calculate D2E/DX2 analytically ! ! A28 A(12,10,18) 109.9155 calculate D2E/DX2 analytically ! ! A29 A(13,10,18) 107.9319 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 110.5816 calculate D2E/DX2 analytically ! ! A31 A(10,11,15) 109.5634 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 112.8087 calculate D2E/DX2 analytically ! ! A33 A(14,11,15) 105.7653 calculate D2E/DX2 analytically ! ! A34 A(14,11,22) 109.9216 calculate D2E/DX2 analytically ! ! A35 A(15,11,22) 107.9228 calculate D2E/DX2 analytically ! ! A36 A(4,12,10) 123.0323 calculate D2E/DX2 analytically ! ! A37 A(4,14,11) 122.9265 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 121.1532 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 120.1447 calculate D2E/DX2 analytically ! ! A40 A(18,16,20) 117.9494 calculate D2E/DX2 analytically ! ! A41 A(2,18,10) 97.226 calculate D2E/DX2 analytically ! ! A42 A(2,18,16) 95.5947 calculate D2E/DX2 analytically ! ! A43 A(2,18,19) 98.0238 calculate D2E/DX2 analytically ! ! A44 A(10,18,16) 120.1953 calculate D2E/DX2 analytically ! ! A45 A(10,18,19) 114.8046 calculate D2E/DX2 analytically ! ! A46 A(16,18,19) 120.6946 calculate D2E/DX2 analytically ! ! A47 A(16,20,21) 120.1496 calculate D2E/DX2 analytically ! ! A48 A(16,20,22) 117.9426 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 121.1539 calculate D2E/DX2 analytically ! ! A50 A(3,22,11) 97.2724 calculate D2E/DX2 analytically ! ! A51 A(3,22,20) 95.6418 calculate D2E/DX2 analytically ! ! A52 A(3,22,23) 98.0414 calculate D2E/DX2 analytically ! ! A53 A(11,22,20) 120.1659 calculate D2E/DX2 analytically ! ! A54 A(11,22,23) 114.8013 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 120.6814 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,12) 148.2791 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,14) -148.2199 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,12) -89.611 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,14) -26.1099 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,12) 26.1741 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,14) 89.6752 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.7821 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.5504 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.3314 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.7832 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.5507 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.3275 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.1627 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.7695 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,22) -103.4139 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.6132 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0064 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,22) 110.8102 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,6) 103.6054 calculate D2E/DX2 analytically ! ! D20 D(18,2,3,8) -110.7878 calculate D2E/DX2 analytically ! ! D21 D(18,2,3,22) 0.0288 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0994 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.3998 calculate D2E/DX2 analytically ! ! D24 D(18,2,9,1) 112.03 calculate D2E/DX2 analytically ! ! D25 D(3,2,18,10) 63.1655 calculate D2E/DX2 analytically ! ! D26 D(3,2,18,16) -58.289 calculate D2E/DX2 analytically ! ! D27 D(3,2,18,19) 179.5849 calculate D2E/DX2 analytically ! ! D28 D(5,2,18,10) -163.2924 calculate D2E/DX2 analytically ! ! D29 D(5,2,18,16) 75.253 calculate D2E/DX2 analytically ! ! D30 D(5,2,18,19) -46.8731 calculate D2E/DX2 analytically ! ! D31 D(9,2,18,10) -52.0387 calculate D2E/DX2 analytically ! ! D32 D(9,2,18,16) -173.4932 calculate D2E/DX2 analytically ! ! D33 D(9,2,18,19) 64.3807 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.1097 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.2705 calculate D2E/DX2 analytically ! ! D36 D(22,3,8,1) -112.0893 calculate D2E/DX2 analytically ! ! D37 D(2,3,22,11) -63.2052 calculate D2E/DX2 analytically ! ! D38 D(2,3,22,20) 58.2381 calculate D2E/DX2 analytically ! ! D39 D(2,3,22,23) -179.6351 calculate D2E/DX2 analytically ! ! D40 D(6,3,22,11) 163.256 calculate D2E/DX2 analytically ! ! D41 D(6,3,22,20) -75.3008 calculate D2E/DX2 analytically ! ! D42 D(6,3,22,23) 46.8261 calculate D2E/DX2 analytically ! ! D43 D(8,3,22,11) 52.0099 calculate D2E/DX2 analytically ! ! D44 D(8,3,22,20) 173.4531 calculate D2E/DX2 analytically ! ! D45 D(8,3,22,23) -64.42 calculate D2E/DX2 analytically ! ! D46 D(1,4,12,10) 69.2602 calculate D2E/DX2 analytically ! ! D47 D(14,4,12,10) -29.1672 calculate D2E/DX2 analytically ! ! D48 D(1,4,14,11) -69.2631 calculate D2E/DX2 analytically ! ! D49 D(12,4,14,11) 29.1914 calculate D2E/DX2 analytically ! ! D50 D(12,10,11,14) 0.081 calculate D2E/DX2 analytically ! ! D51 D(12,10,11,15) 116.2771 calculate D2E/DX2 analytically ! ! D52 D(12,10,11,22) -123.4753 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,14) -116.1118 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,15) 0.0844 calculate D2E/DX2 analytically ! ! D55 D(13,10,11,22) 120.332 calculate D2E/DX2 analytically ! ! D56 D(18,10,11,14) 123.6285 calculate D2E/DX2 analytically ! ! D57 D(18,10,11,15) -120.1754 calculate D2E/DX2 analytically ! ! D58 D(18,10,11,22) 0.0722 calculate D2E/DX2 analytically ! ! D59 D(11,10,12,4) 26.5614 calculate D2E/DX2 analytically ! ! D60 D(13,10,12,4) 145.0953 calculate D2E/DX2 analytically ! ! D61 D(18,10,12,4) -98.6399 calculate D2E/DX2 analytically ! ! D62 D(11,10,18,2) -67.2397 calculate D2E/DX2 analytically ! ! D63 D(11,10,18,16) 33.566 calculate D2E/DX2 analytically ! ! D64 D(11,10,18,19) -169.5731 calculate D2E/DX2 analytically ! ! D65 D(12,10,18,2) 56.6758 calculate D2E/DX2 analytically ! ! D66 D(12,10,18,16) 157.4815 calculate D2E/DX2 analytically ! ! D67 D(12,10,18,19) -45.6576 calculate D2E/DX2 analytically ! ! D68 D(13,10,18,2) 171.5676 calculate D2E/DX2 analytically ! ! D69 D(13,10,18,16) -87.6267 calculate D2E/DX2 analytically ! ! D70 D(13,10,18,19) 69.2342 calculate D2E/DX2 analytically ! ! D71 D(10,11,14,4) -26.6306 calculate D2E/DX2 analytically ! ! D72 D(15,11,14,4) -145.1642 calculate D2E/DX2 analytically ! ! D73 D(22,11,14,4) 98.5765 calculate D2E/DX2 analytically ! ! D74 D(10,11,22,3) 67.198 calculate D2E/DX2 analytically ! ! D75 D(10,11,22,20) -33.6848 calculate D2E/DX2 analytically ! ! D76 D(10,11,22,23) 169.5737 calculate D2E/DX2 analytically ! ! D77 D(14,11,22,3) -56.7228 calculate D2E/DX2 analytically ! ! D78 D(14,11,22,20) -157.6057 calculate D2E/DX2 analytically ! ! D79 D(14,11,22,23) 45.6529 calculate D2E/DX2 analytically ! ! D80 D(15,11,22,3) -171.6173 calculate D2E/DX2 analytically ! ! D81 D(15,11,22,20) 87.4998 calculate D2E/DX2 analytically ! ! D82 D(15,11,22,23) -69.2416 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,2) -103.6186 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,10) 154.6556 calculate D2E/DX2 analytically ! ! D85 D(17,16,18,19) -0.8359 calculate D2E/DX2 analytically ! ! D86 D(20,16,18,2) 66.455 calculate D2E/DX2 analytically ! ! D87 D(20,16,18,10) -35.2708 calculate D2E/DX2 analytically ! ! D88 D(20,16,18,19) 169.2377 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,21) -0.0074 calculate D2E/DX2 analytically ! ! D90 D(17,16,20,22) 170.1624 calculate D2E/DX2 analytically ! ! D91 D(18,16,20,21) -170.1851 calculate D2E/DX2 analytically ! ! D92 D(18,16,20,22) -0.0153 calculate D2E/DX2 analytically ! ! D93 D(16,20,22,3) -66.4756 calculate D2E/DX2 analytically ! ! D94 D(16,20,22,11) 35.3273 calculate D2E/DX2 analytically ! ! D95 D(16,20,22,23) -169.3058 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,3) 103.5905 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,11) -154.6066 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.7603 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 -2.361275 -0.000225 0.359583 2 6 0 -0.628642 -0.700396 -0.996336 3 6 0 -0.628249 0.700439 -0.995833 4 1 0 -2.217499 -0.000620 1.447657 5 1 0 -0.367784 -1.416539 -1.752167 6 1 0 -0.368943 1.416454 -1.752451 7 1 0 -3.403473 -0.000022 0.013421 8 8 0 -1.697526 1.164906 -0.198297 9 8 0 -1.697805 -1.165156 -0.199227 10 6 0 0.703600 -0.770089 1.434738 11 6 0 0.703943 0.770933 1.434243 12 1 0 -0.287960 -1.159493 1.741652 13 1 0 1.422051 -1.141770 2.195051 14 1 0 -0.286948 1.160951 1.742289 15 1 0 1.423692 1.142747 2.193273 16 6 0 2.023337 -0.703341 -0.702616 17 1 0 2.617954 -1.248590 -1.428665 18 6 0 1.094728 -1.354934 0.101593 19 1 0 0.935207 -2.428772 0.009029 20 6 0 2.022978 0.702987 -0.703289 21 1 0 2.617365 1.247911 -1.429728 22 6 0 1.093663 1.354800 0.100186 23 1 0 0.934478 2.428702 0.007213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308847 0.000000 3 C 2.308996 1.400835 0.000000 4 H 1.097532 2.997875 2.997973 0.000000 5 H 3.231012 1.073400 2.263068 3.957922 0.000000 6 H 3.230643 2.262788 1.073493 3.958023 2.832993 7 H 1.098183 3.034769 3.034981 1.861066 3.786717 8 O 1.452351 2.293192 1.412497 2.082784 3.293415 9 O 1.452420 1.412266 2.293246 2.082895 2.060042 10 C 3.337980 2.773057 3.137507 3.020773 3.423759 11 C 3.338434 3.138201 2.772179 3.021638 4.010840 12 H 2.748209 2.797036 3.327006 2.269921 3.504171 13 H 4.357250 3.819045 4.216539 3.886791 4.342757 14 H 2.750098 3.328879 2.797476 2.272242 4.342950 15 H 4.358300 4.216972 3.817918 3.888638 5.032477 16 C 4.565902 2.668197 3.014545 4.806473 2.706967 17 H 5.435896 3.320815 3.811022 5.763008 3.007905 18 C 3.720988 2.145664 2.897853 3.823206 2.362025 19 H 4.109443 2.538438 3.639520 4.231445 2.413341 20 C 4.565729 3.014374 2.667319 4.806587 3.362778 21 H 5.435654 3.810550 3.319940 5.763166 4.014271 22 C 3.720212 2.896986 2.143461 3.823171 3.639692 23 H 4.109238 3.638916 2.536752 4.232191 4.424611 6 7 8 9 10 6 H 0.000000 7 H 3.785906 0.000000 8 O 2.060049 2.076569 0.000000 9 O 3.292885 2.076550 2.330062 0.000000 10 C 4.011171 4.413751 3.489472 2.931325 0.000000 11 C 3.423858 4.414065 2.930436 3.490710 1.541022 12 H 4.341753 3.746675 3.339627 2.398897 1.108613 13 H 5.033383 5.417451 4.558578 3.932762 1.110133 14 H 3.505027 3.748276 2.399087 3.342271 2.191960 15 H 4.342487 5.418413 3.932188 4.560068 2.180103 16 C 3.364326 5.518843 4.193984 3.783328 2.512856 17 H 4.016074 6.316337 5.095305 4.488235 3.477469 18 C 3.641484 4.698657 3.773090 2.815093 1.507415 19 H 4.425989 4.972222 4.459685 2.927943 2.199436 20 C 2.707593 5.518538 3.782927 4.193836 2.912365 21 H 3.008420 6.315893 4.487939 5.094872 3.992491 22 C 2.361203 4.697585 2.813519 3.772548 2.539357 23 H 2.412461 4.971575 2.926920 4.459523 3.510470 11 12 13 14 15 11 C 0.000000 12 H 2.192012 0.000000 13 H 2.180124 1.769187 0.000000 14 H 1.108545 2.320444 2.903135 0.000000 15 H 1.110140 2.904139 2.284518 1.769183 0.000000 16 C 2.912121 3.394792 2.991695 3.845850 3.486228 17 H 3.992262 4.301533 3.817448 4.929431 4.501465 18 C 2.539287 2.154023 2.129588 3.306144 3.274409 19 H 3.510389 2.471677 2.583038 4.169408 4.214889 20 C 2.512670 3.845387 3.487781 3.395047 2.990419 21 H 3.477215 4.928910 4.503152 4.301661 3.816026 22 C 1.507478 3.305293 3.275540 2.154105 2.129530 23 H 2.199491 4.168666 4.215760 2.471753 2.582996 16 17 18 19 20 16 C 0.000000 17 H 1.085363 0.000000 18 C 1.390554 2.161762 0.000000 19 H 2.160458 2.508273 1.089561 0.000000 20 C 1.406328 2.165368 2.396773 3.390952 0.000000 21 H 2.165397 2.496501 3.382036 4.291582 1.085335 22 C 2.396816 3.382083 2.709735 3.787986 1.390704 23 H 3.391042 4.291656 3.788204 4.857474 2.160495 21 22 23 21 H 0.000000 22 C 2.161881 0.000000 23 H 2.508222 1.089610 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 2.361275 0.000225 0.359583 2 6 0 0.628642 0.700396 -0.996336 3 6 0 0.628249 -0.700439 -0.995833 4 1 0 2.217499 0.000620 1.447657 5 1 0 0.367784 1.416539 -1.752167 6 1 0 0.368943 -1.416454 -1.752451 7 1 0 3.403473 0.000023 0.013421 8 8 0 1.697526 -1.164906 -0.198297 9 8 0 1.697805 1.165156 -0.199227 10 6 0 -0.703600 0.770089 1.434738 11 6 0 -0.703943 -0.770933 1.434243 12 1 0 0.287960 1.159493 1.741652 13 1 0 -1.422051 1.141770 2.195051 14 1 0 0.286948 -1.160951 1.742289 15 1 0 -1.423692 -1.142747 2.193273 16 6 0 -2.023337 0.703341 -0.702616 17 1 0 -2.617954 1.248590 -1.428665 18 6 0 -1.094728 1.354934 0.101593 19 1 0 -0.935208 2.428772 0.009029 20 6 0 -2.022978 -0.702987 -0.703289 21 1 0 -2.617365 -1.247911 -1.429728 22 6 0 -1.093663 -1.354800 0.100186 23 1 0 -0.934478 -2.428702 0.007213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998592 1.0976823 1.0231123 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.462162843908 0.000425963237 0.679513484223 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 4.462162843908 0.000425963237 0.679513484223 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 4.462162843908 0.000425963237 0.679513484223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.462162843908 0.000425963237 0.679513484223 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.187960775846 1.323556881589 -1.882802084153 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 1.187960775846 1.323556881589 -1.882802084153 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 1.187960775846 1.323556881589 -1.882802084153 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.187960775846 1.323556881589 -1.882802084153 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.187218532147 -1.323637625890 -1.881851551908 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 1.187218532147 -1.323637625890 -1.881851551908 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 1.187218532147 -1.323637625890 -1.881851551908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.187218532147 -1.323637625890 -1.881851551908 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.190465579308 0.001172362088 2.735675356537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.190465579308 0.001172362088 2.735675356537 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.695010382238 2.676870945608 -3.311115676898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.695010382238 2.676870945608 -3.311115676898 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.697201421530 -2.676709960427 -3.311652359120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.697201421530 -2.676709960427 -3.311652359120 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.431631640210 0.000042660316 0.025362106611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.431631640210 0.000042660316 0.025362106611 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.207859361157 -2.201352734075 -0.374726930791 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 O8 Shell 22 SP 3 bf 55 - 58 3.207859361157 -2.201352734075 -0.374726930791 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 O8 Shell 23 SP 1 bf 59 - 62 3.207859361157 -2.201352734075 -0.374726930791 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.207859361157 -2.201352734075 -0.374726930791 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.208385898356 2.201826318652 -0.376484376095 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 O9 Shell 26 SP 3 bf 70 - 73 3.208385898356 2.201826318652 -0.376484376095 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 O9 Shell 27 SP 1 bf 74 - 77 3.208385898356 2.201826318652 -0.376484376095 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.208385898356 2.201826318652 -0.376484376095 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.329611767711 1.455257166797 2.711261984626 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 C10 Shell 30 SP 3 bf 85 - 88 -1.329611767711 1.455257166797 2.711261984626 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 C10 Shell 31 SP 1 bf 89 - 92 -1.329611767711 1.455257166797 2.711261984626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.329611767711 1.455257166797 2.711261984626 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.330259483206 -1.456852378057 2.710326570190 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 34 SP 3 bf 100 - 103 -1.330259483206 -1.456852378057 2.710326570190 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 35 SP 1 bf 104 - 107 -1.330259483206 -1.456852378057 2.710326570190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.330259483206 -1.456852378057 2.710326570190 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.544164960231 2.191124378198 3.291245390974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.544164960231 2.191124378198 3.291245390974 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.687287508694 2.157632250869 4.148045329899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.687287508694 2.157632250869 4.148045329899 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.542253250901 -2.193879288803 3.292449146521 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.542253250901 -2.193879288803 3.292449146521 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.690387866499 -2.159479225543 4.144685396834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.690387866499 -2.159479225543 4.144685396834 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.823553245198 1.329121332446 -1.327751724402 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 C16 Shell 46 SP 3 bf 123 - 126 -3.823553245198 1.329121332446 -1.327751724402 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 C16 Shell 47 SP 1 bf 127 - 130 -3.823553245198 1.329121332446 -1.327751724402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.823553245198 1.329121332446 -1.327751724402 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.947216692116 2.359492438961 -2.699785493457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.947216692116 2.359492438961 -2.699785493457 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 51 S 6 bf 139 - 139 -2.068736745409 2.560453930087 0.191983039200 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 C18 Shell 52 SP 3 bf 140 - 143 -2.068736745409 2.560453930087 0.191983039200 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 C18 Shell 53 SP 1 bf 144 - 147 -2.068736745409 2.560453930087 0.191983039200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 54 D 1 bf 148 - 153 -2.068736745409 2.560453930087 0.191983039200 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -1.767286063905 4.589713708849 0.017062429436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -1.767286063905 4.589713708849 0.017062429436 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -3.822874413204 -1.328453440455 -1.329023510089 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 C20 Shell 58 SP 3 bf 157 - 160 -3.822874413204 -1.328453440455 -1.329023510089 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 C20 Shell 59 SP 1 bf 161 - 164 -3.822874413204 -1.328453440455 -1.329023510089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -3.822874413204 -1.328453440455 -1.329023510089 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -4.946102897288 -2.358210741338 -2.701794272337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -4.946102897288 -2.358210741338 -2.701794272337 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -2.066723377212 -2.560201222563 0.189324194531 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 C22 Shell 64 SP 3 bf 174 - 177 -2.066723377212 -2.560201222563 0.189324194531 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 C22 Shell 65 SP 1 bf 178 - 181 -2.066723377212 -2.560201222563 0.189324194531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -2.066723377212 -2.560201222563 0.189324194531 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.765907001789 -4.589581848545 0.013630686778 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 -1.765907001789 -4.589581848545 0.013630686778 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 660.4710404044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.481867833 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-01 2.25D-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= 3.25D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.25D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 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 -- -19.17047 -19.17039 -10.29324 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18822 -10.18817 -10.18053 -10.18033 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08806 -0.99937 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58713 -0.52754 -0.51144 -0.49357 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44290 -0.43499 -0.40649 -0.39958 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37216 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32447 -0.31752 -0.31370 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01775 0.08052 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12097 0.12596 0.13277 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16449 0.16840 0.17583 0.19159 0.19228 Alpha virt. eigenvalues -- 0.20306 0.22880 0.23534 0.24292 0.25293 Alpha virt. eigenvalues -- 0.30957 0.31385 0.32791 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47154 0.47589 0.49326 0.51331 0.52264 Alpha virt. eigenvalues -- 0.54236 0.54439 0.55284 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61898 0.63676 0.64620 0.67782 Alpha virt. eigenvalues -- 0.68825 0.70865 0.72266 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80101 0.80762 0.81616 0.83401 Alpha virt. eigenvalues -- 0.85089 0.85163 0.85698 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89387 0.89603 0.91402 0.92472 Alpha virt. eigenvalues -- 0.94191 0.95258 1.00797 1.01481 1.02671 Alpha virt. eigenvalues -- 1.03799 1.09765 1.09864 1.12962 1.18732 Alpha virt. eigenvalues -- 1.18862 1.22325 1.23674 1.28177 1.29234 Alpha virt. eigenvalues -- 1.37833 1.37973 1.42819 1.44455 1.45086 Alpha virt. eigenvalues -- 1.48260 1.50281 1.51863 1.53106 1.62223 Alpha virt. eigenvalues -- 1.64705 1.66555 1.71396 1.73663 1.77183 Alpha virt. eigenvalues -- 1.77561 1.79558 1.85595 1.86272 1.89935 Alpha virt. eigenvalues -- 1.91556 1.93142 1.96919 1.98770 1.99394 Alpha virt. eigenvalues -- 2.00548 2.02750 2.03231 2.05747 2.10419 Alpha virt. eigenvalues -- 2.12863 2.15875 2.16371 2.21808 2.24024 Alpha virt. eigenvalues -- 2.25830 2.27026 2.30423 2.31430 2.32078 Alpha virt. eigenvalues -- 2.38534 2.40982 2.41148 2.44515 2.45770 Alpha virt. eigenvalues -- 2.48396 2.52528 2.54765 2.59557 2.62917 Alpha virt. eigenvalues -- 2.67332 2.69129 2.69859 2.70409 2.73697 Alpha virt. eigenvalues -- 2.75647 2.83400 2.84908 2.85998 2.94540 Alpha virt. eigenvalues -- 3.11850 3.14236 4.01449 4.14522 4.14962 Alpha virt. eigenvalues -- 4.25178 4.27634 4.37381 4.41240 4.46799 Alpha virt. eigenvalues -- 4.51202 4.67784 4.94093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17047 -19.17039 -10.29324 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00019 0.04855 -0.00060 0.00000 3 2PX -0.00012 -0.00012 -0.00076 -0.00005 0.00000 4 2PY 0.00028 -0.00027 0.00000 0.00000 -0.00013 5 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 6 3S -0.00192 -0.00201 -0.01409 0.00255 0.00002 7 3PX 0.00034 0.00036 0.00091 -0.00117 -0.00001 8 3PY -0.00075 0.00072 0.00000 0.00000 -0.00010 9 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00001 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 13 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 14 4XZ 0.00008 0.00008 -0.00003 0.00022 0.00000 15 4YZ -0.00013 0.00012 0.00000 0.00000 -0.00002 16 2 C 1S 0.00001 0.00000 -0.00014 0.69730 0.70720 17 2S 0.00026 0.00008 -0.00042 0.03446 0.03616 18 2PX 0.00025 -0.00004 0.00001 0.00033 0.00027 19 2PY 0.00015 0.00002 0.00013 0.00018 -0.00017 20 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 21 3S -0.00216 0.00011 0.00098 -0.00779 -0.02205 22 3PX -0.00099 0.00036 0.00065 0.00011 -0.00052 23 3PY -0.00071 -0.00002 -0.00051 -0.00070 0.00571 24 3PZ -0.00084 0.00034 0.00076 -0.00109 -0.00434 25 4XX 0.00014 -0.00003 0.00006 -0.00632 -0.00611 26 4YY 0.00010 -0.00009 -0.00004 -0.00634 -0.00576 27 4ZZ 0.00007 -0.00003 -0.00005 -0.00627 -0.00600 28 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 29 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 30 4YZ 0.00008 0.00003 0.00000 -0.00011 -0.00002 31 3 C 1S 0.00000 0.00001 -0.00014 0.70683 -0.69769 32 2S 0.00007 0.00026 -0.00042 0.03495 -0.03569 33 2PX -0.00005 0.00025 0.00001 0.00033 -0.00027 34 2PY -0.00001 -0.00015 -0.00013 -0.00018 -0.00017 35 2PZ -0.00002 0.00019 0.00001 0.00059 -0.00071 36 3S 0.00021 -0.00215 0.00097 -0.00811 0.02196 37 3PX 0.00040 -0.00097 0.00065 0.00011 0.00052 38 3PY -0.00001 0.00071 0.00050 0.00062 0.00572 39 3PZ 0.00038 -0.00082 0.00075 -0.00115 0.00433 40 4XX -0.00003 0.00014 0.00006 -0.00640 0.00602 41 4YY -0.00010 0.00009 -0.00004 -0.00642 0.00567 42 4ZZ -0.00003 0.00007 -0.00005 -0.00635 0.00591 43 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 44 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 45 4YZ -0.00003 -0.00008 0.00000 0.00011 -0.00002 46 4 H 1S 0.00008 0.00008 -0.00008 -0.00011 0.00000 47 2S 0.00015 0.00016 0.00274 0.00000 0.00000 48 5 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00016 49 2S 0.00007 0.00009 0.00033 0.00145 0.00018 50 6 H 1S 0.00005 0.00012 0.00006 -0.00022 0.00016 51 2S 0.00009 0.00008 0.00033 0.00146 -0.00017 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 53 2S 0.00008 0.00008 0.00246 0.00002 0.00000 54 8 O 1S -0.02235 0.99246 -0.00008 -0.00005 0.00016 55 2S -0.00051 0.02571 -0.00007 -0.00003 0.00049 56 2PX 0.00001 -0.00020 -0.00008 0.00008 -0.00004 57 2PY -0.00003 0.00086 0.00000 0.00003 0.00003 58 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 59 3S -0.00047 0.01305 0.00167 0.00073 -0.00465 60 3PX 0.00011 -0.00039 0.00058 -0.00051 0.00092 61 3PY 0.00008 0.00037 -0.00011 -0.00052 -0.00057 62 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 63 4XX 0.00021 -0.00821 -0.00017 -0.00020 0.00037 64 4YY 0.00016 -0.00829 -0.00050 -0.00007 0.00044 65 4ZZ 0.00022 -0.00821 -0.00007 -0.00015 0.00042 66 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 67 4XZ -0.00002 -0.00004 -0.00018 -0.00029 0.00034 68 4YZ 0.00000 -0.00001 -0.00016 0.00007 -0.00012 69 9 O 1S 0.99246 0.02237 -0.00008 -0.00005 -0.00016 70 2S 0.02570 0.00065 -0.00007 -0.00002 -0.00049 71 2PX -0.00020 0.00000 -0.00008 0.00008 0.00004 72 2PY -0.00086 -0.00001 0.00000 -0.00003 0.00003 73 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 74 3S 0.01306 0.00012 0.00166 0.00066 0.00466 75 3PX -0.00040 0.00009 0.00058 -0.00049 -0.00093 76 3PY -0.00036 -0.00009 0.00011 0.00053 -0.00056 77 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00017 78 4XX -0.00821 -0.00016 -0.00017 -0.00020 -0.00038 79 4YY -0.00829 -0.00022 -0.00050 -0.00006 -0.00044 80 4ZZ -0.00821 -0.00015 -0.00007 -0.00015 -0.00042 81 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 82 4XZ -0.00004 -0.00002 -0.00018 -0.00029 -0.00034 83 4YZ 0.00001 0.00000 0.00017 -0.00007 -0.00012 84 10 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 85 2S 0.00002 -0.00008 -0.00010 -0.00016 -0.00035 86 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 87 2PY 0.00000 0.00001 0.00007 0.00005 -0.00002 88 2PZ -0.00006 0.00001 0.00002 0.00021 0.00029 89 3S -0.00023 0.00071 0.00078 -0.00016 0.00023 90 3PX 0.00004 0.00012 0.00010 0.00061 0.00159 91 3PY 0.00035 -0.00017 -0.00001 -0.00020 -0.00098 92 3PZ 0.00051 -0.00032 -0.00057 -0.00026 -0.00039 93 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 94 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 95 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 96 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 97 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 98 4YZ -0.00001 0.00001 -0.00002 -0.00004 0.00004 99 11 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 100 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 101 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 102 2PY -0.00001 0.00000 -0.00007 -0.00005 -0.00002 103 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 104 3S 0.00072 -0.00020 0.00078 -0.00016 -0.00023 105 3PX 0.00012 0.00004 0.00010 0.00063 -0.00159 106 3PY 0.00018 -0.00034 0.00001 0.00021 -0.00097 107 3PZ -0.00034 0.00049 -0.00057 -0.00026 0.00039 108 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 109 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 110 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 111 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 112 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 113 4YZ -0.00001 0.00001 0.00002 0.00004 0.00004 114 12 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 115 2S -0.00047 -0.00002 0.00006 -0.00040 -0.00043 116 13 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 117 2S -0.00017 0.00009 0.00017 0.00051 0.00088 118 14 H 1S -0.00005 0.00010 -0.00008 -0.00003 0.00016 119 2S 0.00000 -0.00047 0.00006 -0.00040 0.00042 120 15 H 1S 0.00000 -0.00004 0.00002 0.00005 -0.00012 121 2S 0.00010 -0.00016 0.00017 0.00052 -0.00087 122 16 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 123 2S 0.00013 -0.00003 -0.00008 -0.00017 -0.00011 124 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 125 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00001 126 2PZ 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0.00111 146 3PY -0.00060 0.00023 0.00082 -0.00043 -0.00183 147 3PZ -0.00031 -0.00017 -0.00040 -0.00009 -0.00005 148 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 149 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 150 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 151 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 152 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 153 4YZ 0.00001 0.00001 0.00002 0.00003 0.00007 154 19 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 155 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 156 20 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 157 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 158 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 159 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00001 160 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 161 3S 0.00048 -0.00135 0.00029 0.00046 0.00133 162 3PX 0.00025 -0.00054 0.00030 0.00004 0.00070 163 3PY 0.00024 -0.00004 0.00026 -0.00012 0.00044 164 3PZ 0.00019 -0.00032 0.00022 -0.00008 0.00075 165 4XX 0.00000 -0.00001 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C 1S 1.99281 174 2S 0.70139 175 2PX 0.62538 176 2PY 0.72163 177 2PZ 0.68163 178 3S 0.60331 179 3PX 0.30461 180 3PY 0.25726 181 3PZ 0.25858 182 4XX -0.01400 183 4YY 0.01101 184 4ZZ -0.00500 185 4XY 0.00445 186 4XZ 0.00748 187 4YZ 0.00653 188 23 H 1S 0.53364 189 2S 0.33920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680554 -0.052108 -0.052148 0.357205 0.005575 0.005570 2 C -0.052108 4.956272 0.452979 0.005196 0.382438 -0.039906 3 C -0.052148 0.452979 4.956567 0.005199 -0.039914 0.382458 4 H 0.357205 0.005196 0.005199 0.641595 -0.000368 -0.000369 5 H 0.005575 0.382438 -0.039914 -0.000368 0.551154 -0.001045 6 H 0.005570 -0.039906 0.382458 -0.000369 -0.001045 0.551374 7 H 0.364840 0.003056 0.003054 -0.062048 0.000110 0.000111 8 O 0.246471 -0.032238 0.209116 -0.047771 0.002417 -0.037966 9 O 0.246419 0.209256 -0.032259 -0.047751 -0.037952 0.002414 10 C -0.000427 -0.009589 -0.018597 0.000554 0.001361 0.000291 11 C -0.000419 -0.018648 -0.009723 0.000548 0.000292 0.001374 12 H -0.000775 -0.012454 0.001399 -0.001638 0.000685 -0.000069 13 H -0.000022 0.002669 0.000377 0.000047 -0.000098 0.000006 14 H -0.000774 0.001399 -0.012403 -0.001623 -0.000068 0.000685 15 H -0.000021 0.000376 0.002677 0.000046 0.000006 -0.000098 16 C -0.000148 -0.034329 -0.032961 -0.000070 -0.006338 0.002514 17 H 0.000000 0.001181 -0.000001 0.000000 0.000553 0.000003 18 C 0.000313 0.158965 -0.011932 0.000909 -0.031254 0.001798 19 H -0.000093 -0.014245 0.001863 0.000011 -0.001362 -0.000048 20 C -0.000148 -0.033037 -0.034579 -0.000070 0.002526 -0.006362 21 H 0.000000 -0.000002 0.001182 0.000000 0.000003 0.000554 22 C 0.000314 -0.011959 0.159270 0.000911 0.001794 -0.031400 23 H -0.000094 0.001874 -0.014299 0.000011 -0.000049 -0.001377 7 8 9 10 11 12 1 C 0.364840 0.246471 0.246419 -0.000427 -0.000419 -0.000775 2 C 0.003056 -0.032238 0.209256 -0.009589 -0.018648 -0.012454 3 C 0.003054 0.209116 -0.032259 -0.018597 -0.009723 0.001399 4 H -0.062048 -0.047771 -0.047751 0.000554 0.000548 -0.001638 5 H 0.000110 0.002417 -0.037952 0.001361 0.000292 0.000685 6 H 0.000111 -0.037966 0.002414 0.000291 0.001374 -0.000069 7 H 0.610295 -0.037503 -0.037502 0.000098 0.000098 0.000317 8 O -0.037503 8.238613 -0.040236 0.001084 -0.007124 -0.000047 9 O -0.037502 -0.040236 8.238317 -0.007132 0.001086 0.016334 10 C 0.000098 0.001084 -0.007132 5.061452 0.339171 0.352004 11 C 0.000098 -0.007124 0.001086 0.339171 5.061494 -0.030497 12 H 0.000317 -0.000047 0.016334 0.352004 -0.030497 0.608842 13 H -0.000002 -0.000035 0.000096 0.372543 -0.032931 -0.040795 14 H 0.000314 0.016307 -0.000047 -0.030488 0.352060 -0.014030 15 H -0.000002 0.000097 -0.000035 -0.032914 0.372505 0.004667 16 C 0.000013 0.000991 0.001066 -0.021580 -0.030714 0.003915 17 H 0.000000 0.000002 -0.000032 0.005458 -0.000188 -0.000192 18 C -0.000132 -0.000633 -0.021040 0.375326 -0.035377 -0.034003 19 H 0.000001 -0.000023 0.001399 -0.050011 0.005444 -0.000701 20 C 0.000013 0.001078 0.000994 -0.030733 -0.021552 0.000944 21 H 0.000000 -0.000032 0.000002 -0.000187 0.005455 0.000016 22 C -0.000132 -0.021080 -0.000630 -0.035342 0.375247 0.001747 23 H 0.000001 0.001398 -0.000023 0.005442 -0.049988 -0.000175 13 14 15 16 17 18 1 C -0.000022 -0.000774 -0.000021 -0.000148 0.000000 0.000313 2 C 0.002669 0.001399 0.000376 -0.034329 0.001181 0.158965 3 C 0.000377 -0.012403 0.002677 -0.032961 -0.000001 -0.011932 4 H 0.000047 -0.001623 0.000046 -0.000070 0.000000 0.000909 5 H -0.000098 -0.000068 0.000006 -0.006338 0.000553 -0.031254 6 H 0.000006 0.000685 -0.000098 0.002514 0.000003 0.001798 7 H -0.000002 0.000314 -0.000002 0.000013 0.000000 -0.000132 8 O -0.000035 0.016307 0.000097 0.000991 0.000002 -0.000633 9 O 0.000096 -0.000047 -0.000035 0.001066 -0.000032 -0.021040 10 C 0.372543 -0.030488 -0.032914 -0.021580 0.005458 0.375326 11 C -0.032931 0.352060 0.372505 -0.030714 -0.000188 -0.035377 12 H -0.040795 -0.014030 0.004667 0.003915 -0.000192 -0.034003 13 H 0.604319 0.004661 -0.013177 -0.006109 -0.000043 -0.038348 14 H 0.004661 0.608660 -0.040766 0.000941 0.000016 0.001759 15 H -0.013177 -0.040766 0.604327 0.002120 0.000006 0.002040 16 C -0.006109 0.000941 0.002120 4.926312 0.368702 0.511531 17 H -0.000043 0.000016 0.000006 0.368702 0.622257 -0.053718 18 C -0.038348 0.001759 0.002040 0.511531 -0.053718 5.029595 19 H -0.000811 -0.000175 -0.000125 -0.041435 -0.007467 0.363151 20 C 0.002110 0.003922 -0.006126 0.551170 -0.050691 -0.044520 21 H 0.000006 -0.000192 -0.000043 -0.050655 -0.007452 0.006254 22 C 0.002056 -0.033987 -0.038346 -0.044449 0.006256 -0.023856 23 H -0.000125 -0.000705 -0.000810 0.007151 -0.000136 0.000207 19 20 21 22 23 1 C -0.000093 -0.000148 0.000000 0.000314 -0.000094 2 C -0.014245 -0.033037 -0.000002 -0.011959 0.001874 3 C 0.001863 -0.034579 0.001182 0.159270 -0.014299 4 H 0.000011 -0.000070 0.000000 0.000911 0.000011 5 H -0.001362 0.002526 0.000003 0.001794 -0.000049 6 H -0.000048 -0.006362 0.000554 -0.031400 -0.001377 7 H 0.000001 0.000013 0.000000 -0.000132 0.000001 8 O -0.000023 0.001078 -0.000032 -0.021080 0.001398 9 O 0.001399 0.000994 0.000002 -0.000630 -0.000023 10 C -0.050011 -0.030733 -0.000187 -0.035342 0.005442 11 C 0.005444 -0.021552 0.005455 0.375247 -0.049988 12 H -0.000701 0.000944 0.000016 0.001747 -0.000175 13 H -0.000811 0.002110 0.000006 0.002056 -0.000125 14 H -0.000175 0.003922 -0.000192 -0.033987 -0.000705 15 H -0.000125 -0.006126 -0.000043 -0.038346 -0.000810 16 C -0.041435 0.551170 -0.050655 -0.044449 0.007151 17 H -0.007467 -0.050691 -0.007452 0.006256 -0.000136 18 C 0.363151 -0.044520 0.006254 -0.023856 0.000207 19 H 0.610262 0.007152 -0.000137 0.000205 -0.000004 20 C 0.007152 4.927134 0.368713 0.511168 -0.041423 21 H -0.000137 0.368713 0.622222 -0.053719 -0.007466 22 C 0.000205 0.511168 -0.053719 5.029849 0.363146 23 H -0.000004 -0.041423 -0.007466 0.363146 0.610275 Mulliken charges: 1 1 C 0.199916 2 C 0.082853 3 C 0.082675 4 H 0.149473 5 H 0.169532 6 H 0.169486 7 H 0.155002 8 O -0.492886 9 O -0.492745 10 C -0.277782 11 C -0.277615 12 H 0.144506 13 H 0.143604 14 H 0.144533 15 H 0.143592 16 C -0.107638 17 H 0.115485 18 C -0.157036 19 H 0.127150 20 C -0.107682 21 H 0.115476 22 C -0.157065 23 H 0.127167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504390 2 C 0.252385 3 C 0.252161 8 O -0.492886 9 O -0.492745 10 C 0.010328 11 C 0.010510 16 C 0.007847 18 C -0.029886 20 C 0.007794 22 C -0.029897 APT charges: 1 1 C -0.539759 2 C -0.365010 3 C -0.365578 4 H 0.319711 5 H 0.517929 6 H 0.518077 7 H 0.630787 8 O -0.345591 9 O -0.345323 10 C -0.861249 11 C -0.861334 12 H 0.334825 13 H 0.546223 14 H 0.335129 15 H 0.546127 16 C -0.484229 17 H 0.584573 18 C -0.592822 19 H 0.460189 20 C -0.484532 21 H 0.584543 22 C -0.593032 23 H 0.460346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410739 2 C 0.152918 3 C 0.152499 8 O -0.345591 9 O -0.345323 10 C 0.019800 11 C 0.019922 16 C 0.100344 18 C -0.132633 20 C 0.100011 22 C -0.132686 Electronic spatial extent (au): = 1390.9559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3089 Y= 0.0005 Z= -0.2085 Tot= 0.3727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8602 YY= -66.1590 ZZ= -61.7266 XY= -0.0003 XZ= 2.6009 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2783 YY= -1.5771 ZZ= 2.8553 XY= -0.0003 XZ= 2.6009 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8765 YYY= 0.0010 ZZZ= -2.9522 XYY= -5.2712 XXY= 0.0043 XXZ= 1.5062 XZZ= 3.9425 YZZ= 0.0011 YYZ= -5.0896 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6462 YYYY= -454.7240 ZZZZ= -407.2116 XXXY= -0.0054 XXXZ= 19.5273 YYYX= -0.0027 YYYZ= -0.0021 ZZZX= -0.3705 ZZZY= -0.0026 XXYY= -253.5656 XXZZ= -216.4496 YYZZ= -137.9624 XXYZ= -0.0024 YYXZ= 3.4993 ZZXY= -0.0029 N-N= 6.604710404044D+02 E-N=-2.485995866030D+03 KE= 4.958093538574D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170467 29.026898 2 O -19.170387 29.026905 3 O -10.293241 15.889666 4 O -10.241236 15.882509 5 O -10.240709 15.893943 6 O -10.188220 15.889862 7 O -10.188170 15.886622 8 O -10.180529 15.882671 9 O -10.180331 15.889279 10 O -10.166795 15.876205 11 O -10.166281 15.886089 12 O -1.088058 2.283559 13 O -0.999369 2.767645 14 O -0.835089 1.394716 15 O -0.760557 1.677500 16 O -0.734137 1.497503 17 O -0.732323 1.513708 18 O -0.641314 1.900759 19 O -0.612369 1.610586 20 O -0.599429 1.542686 21 O -0.587129 1.401548 22 O -0.527537 1.247059 23 O -0.511437 1.103893 24 O -0.493567 1.049623 25 O -0.470960 1.359444 26 O -0.443154 1.029049 27 O -0.442902 1.606540 28 O -0.434987 1.690755 29 O -0.406490 1.392759 30 O -0.399575 1.218947 31 O -0.388393 1.811755 32 O -0.385876 1.223017 33 O -0.372163 1.423039 34 O -0.355799 1.385367 35 O -0.347149 2.473484 36 O -0.324470 1.482185 37 O -0.317521 1.405665 38 O -0.313697 1.774301 39 O -0.279436 1.502712 40 O -0.202598 1.352170 41 O -0.183873 1.752055 42 V 0.000721 1.510774 43 V 0.017749 1.637780 44 V 0.080516 0.954733 45 V 0.107047 1.041311 46 V 0.113912 1.991092 47 V 0.120967 0.961796 48 V 0.125961 1.514452 49 V 0.132771 1.334198 50 V 0.144517 1.273655 51 V 0.146379 1.254002 52 V 0.164491 1.925989 53 V 0.168401 1.646287 54 V 0.175830 1.299272 55 V 0.191590 1.263124 56 V 0.192283 1.997272 57 V 0.203059 1.233013 58 V 0.228797 1.228829 59 V 0.235344 1.167169 60 V 0.242922 1.426968 61 V 0.252934 1.464731 62 V 0.309571 1.689229 63 V 0.313851 1.507956 64 V 0.327909 1.919685 65 V 0.358487 2.544713 66 V 0.437457 1.981385 67 V 0.471543 1.808790 68 V 0.475889 1.813458 69 V 0.493260 1.677280 70 V 0.513307 2.066517 71 V 0.522641 1.955624 72 V 0.542356 2.475861 73 V 0.544388 1.920157 74 V 0.552844 1.952199 75 V 0.561823 2.277222 76 V 0.574668 2.142426 77 V 0.605498 2.269747 78 V 0.618981 1.980435 79 V 0.636761 1.989923 80 V 0.646200 2.490688 81 V 0.677820 2.473619 82 V 0.688252 2.500388 83 V 0.708646 2.479391 84 V 0.722656 2.481061 85 V 0.745062 2.569266 86 V 0.771373 2.527928 87 V 0.778579 2.227676 88 V 0.801013 2.668503 89 V 0.807622 2.458334 90 V 0.816162 2.574812 91 V 0.834013 2.514395 92 V 0.850893 2.703515 93 V 0.851626 2.261615 94 V 0.856979 2.778476 95 V 0.881760 2.805807 96 V 0.882722 2.627149 97 V 0.888651 2.727917 98 V 0.893867 2.460864 99 V 0.896026 2.577888 100 V 0.914016 2.683081 101 V 0.924720 2.584211 102 V 0.941908 2.582513 103 V 0.952580 2.695423 104 V 1.007967 2.239750 105 V 1.014811 2.432540 106 V 1.026712 2.835541 107 V 1.037992 2.336216 108 V 1.097647 3.175196 109 V 1.098637 2.943032 110 V 1.129623 2.461122 111 V 1.187318 2.704139 112 V 1.188623 3.034587 113 V 1.223249 2.411836 114 V 1.236741 2.496578 115 V 1.281769 2.619529 116 V 1.292339 2.575416 117 V 1.378333 2.658488 118 V 1.379730 2.833138 119 V 1.428189 2.611796 120 V 1.444546 2.590260 121 V 1.450864 2.632964 122 V 1.482601 2.611970 123 V 1.502806 2.854102 124 V 1.518634 2.814999 125 V 1.531061 2.760549 126 V 1.622226 2.793647 127 V 1.647053 2.764989 128 V 1.665550 2.877768 129 V 1.713962 2.911239 130 V 1.736628 2.905713 131 V 1.771829 2.929166 132 V 1.775606 3.074795 133 V 1.795582 3.099153 134 V 1.855946 3.224079 135 V 1.862721 3.107549 136 V 1.899347 3.317284 137 V 1.915562 3.229664 138 V 1.931424 3.860244 139 V 1.969195 3.391156 140 V 1.987695 3.402361 141 V 1.993937 3.616855 142 V 2.005484 3.415697 143 V 2.027496 3.666382 144 V 2.032313 3.533041 145 V 2.057474 3.452385 146 V 2.104191 3.470887 147 V 2.128635 3.540912 148 V 2.158755 3.709437 149 V 2.163709 3.695510 150 V 2.218084 3.479232 151 V 2.240244 3.498322 152 V 2.258296 3.596398 153 V 2.270256 3.522746 154 V 2.304229 3.965551 155 V 2.314298 3.629705 156 V 2.320778 3.612508 157 V 2.385341 3.744415 158 V 2.409823 3.825987 159 V 2.411483 3.714515 160 V 2.445154 3.898498 161 V 2.457703 3.856468 162 V 2.483964 3.900872 163 V 2.525277 3.951250 164 V 2.547648 4.030125 165 V 2.595571 4.300092 166 V 2.629175 4.422977 167 V 2.673315 4.227594 168 V 2.691288 4.250914 169 V 2.698588 4.367772 170 V 2.704091 4.335395 171 V 2.736966 4.261282 172 V 2.756468 4.301510 173 V 2.833999 4.415633 174 V 2.849083 4.641464 175 V 2.859984 4.635426 176 V 2.945400 4.770639 177 V 3.118505 4.888520 178 V 3.142358 4.867099 179 V 4.014486 10.855975 180 V 4.145223 10.684677 181 V 4.149617 10.153431 182 V 4.251778 10.325551 183 V 4.276338 10.303115 184 V 4.373808 10.564857 185 V 4.412395 10.414392 186 V 4.467993 10.422322 187 V 4.512018 10.458472 188 V 4.677836 10.784076 189 V 4.940928 11.864648 Total kinetic energy from orbitals= 4.958093538574D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.531 0.038 175.152 1.203 0.039 128.426 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 0.021046280 0.000020824 -0.021580705 2 6 -0.001347388 -0.021245896 0.022384696 3 6 -0.001353593 0.021305489 0.022317909 4 1 -0.007456219 -0.000007028 -0.001815512 5 1 -0.003586854 0.005360961 -0.009563292 6 1 -0.003590180 -0.005381756 -0.009527801 7 1 -0.000664441 -0.000005018 0.008315224 8 8 -0.007521977 -0.017471351 -0.001531231 9 8 -0.007525096 0.017449644 -0.001491082 10 6 -0.000909131 -0.008941573 0.012526330 11 6 -0.000851355 0.008955212 0.012551048 12 1 0.008490213 0.000216625 -0.003104854 13 1 -0.004649837 0.001713137 -0.004542028 14 1 0.008448188 -0.000224205 -0.003109784 15 1 -0.004659087 -0.001713648 -0.004546803 16 6 0.018789519 0.018706246 0.000382875 17 1 -0.000360525 -0.000820909 -0.002239901 18 6 -0.019865740 0.001067685 -0.006985718 19 1 0.004474246 -0.000267937 0.000198452 20 6 0.018802731 -0.018658910 0.000428374 21 1 -0.000351633 0.000819788 -0.002252204 22 6 -0.019815311 -0.001112061 -0.007011622 23 1 0.004457190 0.000234681 0.000197628 ------------------------------------------------------------------- Cartesian Forces: Max 0.022384696 RMS 0.010081116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015365613 RMS 0.003646404 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 --- -0.04347 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01351 0.01369 0.01494 0.01590 Eigenvalues --- 0.01863 0.01977 0.02290 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03316 0.03319 0.03727 Eigenvalues --- 0.04193 0.04291 0.04729 0.05017 0.05280 Eigenvalues --- 0.05301 0.05452 0.05786 0.06217 0.06465 Eigenvalues --- 0.08241 0.08438 0.08848 0.09477 0.11216 Eigenvalues --- 0.11796 0.12191 0.12733 0.15492 0.16230 Eigenvalues --- 0.16923 0.18885 0.23091 0.23916 0.25539 Eigenvalues --- 0.26084 0.27580 0.28271 0.29851 0.30384 Eigenvalues --- 0.31018 0.32085 0.33255 0.33975 0.35161 Eigenvalues --- 0.35183 0.36042 0.36145 0.38796 0.38923 Eigenvalues --- 0.40724 0.40999 0.43350 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55253 0.55168 -0.18645 0.18629 0.13896 D23 R5 D19 D15 D97 1 -0.13865 -0.13838 -0.11770 0.11760 -0.11481 RFO step: Lambda0=4.440200315D-03 Lambda=-1.42235680D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190739 RMS(Int)= 0.00050456 Iteration 2 RMS(Cart)= 0.00052660 RMS(Int)= 0.00021466 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07404 -0.00233 0.00000 -0.00111 -0.00138 2.07265 R2 2.07526 -0.00199 0.00000 0.00038 0.00038 2.07564 R3 2.74455 -0.01321 0.00000 -0.03749 -0.03754 2.70700 R4 2.74468 -0.01322 0.00000 -0.03752 -0.03757 2.70711 R5 2.64719 0.00408 0.00000 -0.01753 -0.01698 2.63021 R6 2.02843 0.00229 0.00000 0.00379 0.00379 2.03223 R7 2.66880 -0.00857 0.00000 -0.02605 -0.02625 2.64255 R8 4.05472 0.00077 0.00000 0.17482 0.17499 4.22971 R9 2.02861 0.00226 0.00000 0.00371 0.00371 2.03232 R10 2.66923 -0.00858 0.00000 -0.02619 -0.02638 2.64285 R11 4.05056 0.00079 0.00000 0.17540 0.17557 4.22612 R12 4.28953 0.00202 0.00000 0.05769 0.05775 4.34728 R13 4.29391 0.00201 0.00000 0.05741 0.05748 4.35139 R14 2.91211 0.00337 0.00000 0.02071 0.02063 2.93274 R15 2.09498 -0.00749 0.00000 -0.01620 -0.01605 2.07893 R16 2.09785 -0.00669 0.00000 -0.01457 -0.01457 2.08328 R17 2.84860 0.00303 0.00000 0.00833 0.00846 2.85706 R18 2.09485 -0.00746 0.00000 -0.01612 -0.01597 2.07888 R19 2.09786 -0.00670 0.00000 -0.01459 -0.01459 2.08328 R20 2.84872 0.00305 0.00000 0.00831 0.00844 2.85716 R21 2.05104 0.00171 0.00000 0.00358 0.00358 2.05462 R22 2.62777 0.01537 0.00000 -0.00348 -0.00373 2.62404 R23 2.65758 -0.01366 0.00000 -0.00166 -0.00219 2.65539 R24 2.05897 -0.00041 0.00000 -0.00084 -0.00084 2.05813 R25 2.05099 0.00173 0.00000 0.00360 0.00360 2.05459 R26 2.62805 0.01534 0.00000 -0.00359 -0.00384 2.62421 R27 2.05906 -0.00044 0.00000 -0.00089 -0.00089 2.05817 A1 2.02285 -0.00537 0.00000 -0.05678 -0.05659 1.96627 A2 1.89783 -0.00030 0.00000 0.00789 0.00765 1.90548 A3 1.89790 -0.00031 0.00000 0.00778 0.00754 1.90544 A4 1.88861 0.00115 0.00000 0.01767 0.01731 1.90592 A5 1.88850 0.00115 0.00000 0.01770 0.01733 1.90584 A6 1.86177 0.00452 0.00000 0.01074 0.01080 1.87258 A7 2.30145 -0.00510 0.00000 -0.03767 -0.03746 2.26399 A8 1.90614 -0.00242 0.00000 -0.00157 -0.00172 1.90442 A9 1.88036 -0.00062 0.00000 -0.00860 -0.00854 1.87182 A10 1.94105 0.00391 0.00000 0.03392 0.03382 1.97487 A11 1.53238 0.00302 0.00000 0.00501 0.00435 1.53673 A12 1.79144 0.00537 0.00000 0.01989 0.01973 1.81117 A13 2.30072 -0.00510 0.00000 -0.03748 -0.03728 2.26344 A14 1.90585 -0.00244 0.00000 -0.00155 -0.00170 1.90414 A15 1.88146 -0.00064 0.00000 -0.00880 -0.00874 1.87272 A16 1.94067 0.00390 0.00000 0.03393 0.03383 1.97450 A17 1.53351 0.00303 0.00000 0.00483 0.00416 1.53767 A18 1.79162 0.00539 0.00000 0.01993 0.01977 1.81139 A19 1.81310 -0.00011 0.00000 -0.00115 -0.00116 1.81194 A20 1.81282 -0.00012 0.00000 -0.00112 -0.00114 1.81168 A21 1.07239 -0.00008 0.00000 -0.00564 -0.00583 1.06656 A22 1.87450 0.00013 0.00000 -0.00450 -0.00450 1.87000 A23 1.87448 0.00011 0.00000 -0.00454 -0.00454 1.86994 A24 1.93001 0.00094 0.00000 0.00732 0.00713 1.93715 A25 1.91228 0.00039 0.00000 -0.00332 -0.00304 1.90924 A26 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A27 1.84589 -0.00036 0.00000 -0.00173 -0.00185 1.84404 A28 1.91839 -0.00016 0.00000 0.00332 0.00371 1.92209 A29 1.88377 0.00038 0.00000 -0.00507 -0.00510 1.87866 A30 1.93001 0.00093 0.00000 0.00728 0.00710 1.93711 A31 1.91224 0.00040 0.00000 -0.00329 -0.00301 1.90924 A32 1.96888 -0.00115 0.00000 -0.00094 -0.00131 1.96757 A33 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A34 1.91849 -0.00015 0.00000 0.00333 0.00372 1.92221 A35 1.88361 0.00037 0.00000 -0.00509 -0.00513 1.87848 A36 2.14732 -0.00067 0.00000 0.00466 0.00479 2.15211 A37 2.14547 -0.00067 0.00000 0.00478 0.00492 2.15039 A38 2.11452 -0.00009 0.00000 -0.00850 -0.00858 2.10594 A39 2.09692 -0.00005 0.00000 -0.00218 -0.00233 2.09459 A40 2.05861 -0.00022 0.00000 0.00587 0.00564 2.06424 A41 1.69691 -0.00309 0.00000 -0.03397 -0.03404 1.66288 A42 1.66844 0.00668 0.00000 0.03136 0.03114 1.69958 A43 1.71084 0.00004 0.00000 0.00509 0.00560 1.71643 A44 2.09780 -0.00051 0.00000 0.00062 0.00112 2.09893 A45 2.00372 0.00024 0.00000 0.01006 0.01001 2.01373 A46 2.10652 -0.00134 0.00000 -0.01243 -0.01285 2.09367 A47 2.09701 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A48 2.05849 -0.00023 0.00000 0.00585 0.00561 2.06410 A49 2.11453 -0.00008 0.00000 -0.00845 -0.00853 2.10600 A50 1.69772 -0.00309 0.00000 -0.03405 -0.03411 1.66361 A51 1.66927 0.00669 0.00000 0.03130 0.03107 1.70034 A52 1.71115 0.00003 0.00000 0.00486 0.00536 1.71651 A53 2.09729 -0.00051 0.00000 0.00072 0.00122 2.09851 A54 2.00366 0.00024 0.00000 0.01005 0.01000 2.01366 A55 2.10629 -0.00135 0.00000 -0.01237 -0.01278 2.09350 D1 2.58796 0.00006 0.00000 0.00306 0.00316 2.59112 D2 -2.58692 -0.00006 0.00000 -0.00316 -0.00326 -2.59018 D3 -1.56401 -0.00246 0.00000 -0.00752 -0.00747 -1.57148 D4 -0.45570 -0.00257 0.00000 -0.01374 -0.01389 -0.46960 D5 0.45682 0.00258 0.00000 0.01369 0.01384 0.47067 D6 1.56513 0.00246 0.00000 0.00747 0.00742 1.57255 D7 1.98587 0.00038 0.00000 -0.00148 -0.00158 1.98430 D8 -2.08655 -0.00575 0.00000 -0.05525 -0.05557 -2.14212 D9 -0.05814 -0.00152 0.00000 -0.02038 -0.02041 -0.07856 D10 -1.98589 -0.00039 0.00000 0.00142 0.00151 -1.98439 D11 2.08655 0.00574 0.00000 0.05523 0.05555 2.14210 D12 0.05808 0.00152 0.00000 0.02038 0.02042 0.07849 D13 0.00284 -0.00001 0.00000 -0.00053 -0.00052 0.00232 D14 2.54416 -0.00576 0.00000 0.00370 0.00364 2.54780 D15 -1.80491 -0.00098 0.00000 0.02174 0.02143 -1.78348 D16 -2.54143 0.00575 0.00000 -0.00421 -0.00415 -2.54558 D17 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D18 1.93400 0.00478 0.00000 0.01805 0.01780 1.95180 D19 1.80826 0.00097 0.00000 -0.02230 -0.02199 1.78627 D20 -1.93361 -0.00478 0.00000 -0.01808 -0.01783 -1.95144 D21 0.00050 0.00000 0.00000 -0.00003 -0.00004 0.00047 D22 -0.03664 -0.00082 0.00000 -0.01259 -0.01251 -0.04915 D23 -2.71224 0.00650 0.00000 0.00828 0.00853 -2.70371 D24 1.95529 0.00010 0.00000 -0.01337 -0.01334 1.94195 D25 1.10245 0.00276 0.00000 0.01809 0.01770 1.12014 D26 -1.01734 0.00249 0.00000 0.01745 0.01720 -1.00014 D27 3.13435 0.00234 0.00000 0.02207 0.02175 -3.12708 D28 -2.84999 -0.00168 0.00000 -0.02270 -0.02290 -2.87289 D29 1.31341 -0.00195 0.00000 -0.02334 -0.02340 1.29001 D30 -0.81809 -0.00210 0.00000 -0.01872 -0.01885 -0.83694 D31 -0.90825 0.00326 0.00000 0.01415 0.01406 -0.89419 D32 -3.02803 0.00299 0.00000 0.01350 0.01356 -3.01447 D33 1.12365 0.00284 0.00000 0.01812 0.01811 1.14177 D34 0.03682 0.00082 0.00000 0.01258 0.01249 0.04931 D35 2.70998 -0.00651 0.00000 -0.00793 -0.00817 2.70181 D36 -1.95633 -0.00008 0.00000 0.01355 0.01352 -1.94280 D37 -1.10314 -0.00276 0.00000 -0.01806 -0.01766 -1.12080 D38 1.01645 -0.00247 0.00000 -0.01735 -0.01710 0.99935 D39 -3.13522 -0.00233 0.00000 -0.02194 -0.02163 3.12634 D40 2.84935 0.00168 0.00000 0.02271 0.02291 2.87227 D41 -1.31425 0.00196 0.00000 0.02341 0.02348 -1.29077 D42 0.81727 0.00211 0.00000 0.01883 0.01895 0.83622 D43 0.90774 -0.00327 0.00000 -0.01414 -0.01405 0.89370 D44 3.02733 -0.00299 0.00000 -0.01343 -0.01348 3.01384 D45 -1.12434 -0.00284 0.00000 -0.01801 -0.01801 -1.14235 D46 1.20882 0.00071 0.00000 0.02225 0.02235 1.23116 D47 -0.50906 0.00080 0.00000 0.02391 0.02404 -0.48502 D48 -1.20887 -0.00071 0.00000 -0.02223 -0.02233 -1.23120 D49 0.50949 -0.00080 0.00000 -0.02392 -0.02406 0.48543 D50 0.00141 0.00000 0.00000 -0.00011 -0.00011 0.00131 D51 2.02942 0.00034 0.00000 0.00011 0.00000 2.02942 D52 -2.15505 0.00034 0.00000 -0.00926 -0.00941 -2.16446 D53 -2.02653 -0.00034 0.00000 -0.00029 -0.00019 -2.02672 D54 0.00147 0.00000 0.00000 -0.00007 -0.00007 0.00140 D55 2.10019 0.00000 0.00000 -0.00944 -0.00949 2.09070 D56 2.15772 -0.00034 0.00000 0.00906 0.00921 2.16693 D57 -2.09746 0.00001 0.00000 0.00927 0.00932 -2.08814 D58 0.00126 0.00000 0.00000 -0.00009 -0.00009 0.00117 D59 0.46358 -0.00053 0.00000 -0.01919 -0.01945 0.44413 D60 2.53239 0.00022 0.00000 -0.02031 -0.02040 2.51199 D61 -1.72159 0.00040 0.00000 -0.02555 -0.02557 -1.74716 D62 -1.17355 -0.00265 0.00000 -0.02743 -0.02701 -1.20056 D63 0.58584 0.00322 0.00000 -0.01117 -0.01099 0.57485 D64 -2.95961 -0.00120 0.00000 -0.01847 -0.01833 -2.97794 D65 0.98918 -0.00238 0.00000 -0.01609 -0.01584 0.97334 D66 2.74857 0.00349 0.00000 0.00017 0.00018 2.74875 D67 -0.79688 -0.00093 0.00000 -0.00714 -0.00716 -0.80404 D68 2.99442 -0.00267 0.00000 -0.01918 -0.01891 2.97551 D69 -1.52937 0.00320 0.00000 -0.00292 -0.00289 -1.53226 D70 1.20836 -0.00123 0.00000 -0.01023 -0.01023 1.19814 D71 -0.46479 0.00053 0.00000 0.01927 0.01952 -0.44527 D72 -2.53359 -0.00023 0.00000 0.02034 0.02043 -2.51316 D73 1.72048 -0.00040 0.00000 0.02559 0.02561 1.74610 D74 1.17283 0.00265 0.00000 0.02746 0.02704 1.19986 D75 -0.58791 -0.00323 0.00000 0.01129 0.01111 -0.57680 D76 2.95962 0.00119 0.00000 0.01821 0.01806 2.97768 D77 -0.99000 0.00239 0.00000 0.01617 0.01591 -0.97409 D78 -2.75074 -0.00350 0.00000 0.00000 -0.00001 -2.75075 D79 0.79679 0.00093 0.00000 0.00691 0.00693 0.80373 D80 -2.99529 0.00268 0.00000 0.01923 0.01895 -2.97633 D81 1.52716 -0.00320 0.00000 0.00307 0.00303 1.53019 D82 -1.20849 0.00122 0.00000 0.00998 0.00998 -1.19852 D83 -1.80849 -0.00098 0.00000 0.02044 0.02030 -1.78819 D84 2.69925 -0.00133 0.00000 0.04104 0.04102 2.74027 D85 -0.01459 0.00297 0.00000 0.04334 0.04321 0.02862 D86 1.15986 -0.00333 0.00000 -0.01116 -0.01147 1.14839 D87 -0.61559 -0.00369 0.00000 0.00944 0.00926 -0.60634 D88 2.95376 0.00062 0.00000 0.01174 0.01145 2.96521 D89 -0.00013 0.00000 0.00000 0.00009 0.00009 -0.00004 D90 2.96989 -0.00234 0.00000 -0.03189 -0.03216 2.93774 D91 -2.97029 0.00234 0.00000 0.03202 0.03229 -2.93800 D92 -0.00027 0.00000 0.00000 0.00005 0.00005 -0.00022 D93 -1.16022 0.00334 0.00000 0.01119 0.01150 -1.14872 D94 0.61658 0.00369 0.00000 -0.00952 -0.00934 0.60724 D95 -2.95494 -0.00061 0.00000 -0.01140 -0.01111 -2.96606 D96 1.80800 0.00097 0.00000 -0.02046 -0.02032 1.78768 D97 -2.69839 0.00133 0.00000 -0.04117 -0.04115 -2.73955 D98 0.01327 -0.00297 0.00000 -0.04305 -0.04292 -0.02966 Item Value Threshold Converged? Maximum Force 0.015366 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121751 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.917171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384026 -0.000202 0.350895 2 6 0 -0.689863 -0.695919 -1.003400 3 6 0 -0.689538 0.695930 -1.003006 4 1 0 -2.236040 -0.000568 1.437667 5 1 0 -0.418951 -1.382947 -1.785129 6 1 0 -0.419981 1.382848 -1.785372 7 1 0 -3.445454 -0.000049 0.068379 8 8 0 -1.746959 1.153565 -0.210333 9 8 0 -1.747195 -1.153822 -0.211045 10 6 0 0.710372 -0.775553 1.436062 11 6 0 0.710736 0.776388 1.435605 12 1 0 -0.275468 -1.169312 1.724752 13 1 0 1.413016 -1.141518 2.202680 14 1 0 -0.274530 1.170735 1.725346 15 1 0 1.414622 1.142471 2.201022 16 6 0 2.072446 -0.702726 -0.678002 17 1 0 2.656584 -1.246743 -1.416212 18 6 0 1.135680 -1.360291 0.108278 19 1 0 0.999635 -2.436120 0.006970 20 6 0 2.072138 0.702445 -0.678643 21 1 0 2.656044 1.246082 -1.417295 22 6 0 1.134776 1.360186 0.106942 23 1 0 0.998848 2.436002 0.005156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277790 0.000000 3 C 2.277924 1.391849 0.000000 4 H 1.096801 2.972033 2.972148 0.000000 5 H 3.214982 1.075408 2.237558 3.949582 0.000000 6 H 3.214644 2.237317 1.075459 3.949669 2.765795 7 H 1.098382 3.037470 3.037651 1.826918 3.808887 8 O 1.432483 2.273103 1.398535 2.070538 3.267642 9 O 1.432540 1.398375 2.273197 2.070559 2.072311 10 C 3.369578 2.813890 3.173967 3.046629 3.467041 11 C 3.370051 3.174604 2.813196 3.047483 4.038818 12 H 2.774945 2.799757 3.330353 2.300483 3.519303 13 H 4.375984 3.860001 4.251279 3.899054 4.395112 14 H 2.776721 3.332110 2.800282 2.302657 4.343454 15 H 4.377030 4.251688 3.859104 3.900843 5.062522 16 C 4.627344 2.781417 3.112945 4.850992 2.809891 17 H 5.484914 3.416508 3.891177 5.799599 3.100575 18 C 3.781142 2.238264 2.965539 3.870996 2.449976 19 H 4.183436 2.627461 3.699067 4.295159 2.516581 20 C 4.627208 3.112802 2.780667 4.851122 3.432010 21 H 5.484709 3.890729 3.415732 5.799779 4.062350 22 C 3.780494 2.964749 2.236369 3.871031 3.676790 23 H 4.183116 3.698359 2.625812 4.295749 4.449679 6 7 8 9 10 6 H 0.000000 7 H 3.808186 0.000000 8 O 2.072242 2.072049 0.000000 9 O 3.267215 2.072041 2.307387 0.000000 10 C 4.039063 4.443293 3.531373 2.982563 0.000000 11 C 3.467133 4.443656 2.981886 3.532505 1.551942 12 H 4.342278 3.762919 3.362380 2.431775 1.100122 13 H 5.063285 5.427975 4.590804 3.976575 1.102425 14 H 3.520126 3.764443 2.432118 3.364806 2.200399 15 H 4.394871 5.428982 3.976223 4.592179 2.181730 16 C 3.433378 5.612313 4.272281 3.874428 2.515912 17 H 4.064023 6.402587 5.158180 4.566654 3.485001 18 C 3.678424 4.778978 3.838046 2.907845 1.511892 19 H 4.451102 5.069223 4.525134 3.039225 2.209855 20 C 2.810419 5.612072 3.874058 4.272198 2.917338 21 H 3.100987 6.402214 4.566373 5.157818 4.001787 22 C 2.449212 4.778099 2.906503 3.837592 2.551090 23 H 2.515591 5.068546 3.038180 4.524857 3.527719 11 12 13 14 15 11 C 0.000000 12 H 2.200445 0.000000 13 H 2.181734 1.755040 0.000000 14 H 1.100095 2.340048 2.902098 0.000000 15 H 1.102422 2.903029 2.283990 1.755079 0.000000 16 C 2.917082 3.391700 2.987593 3.846328 3.482278 17 H 4.001531 4.297508 3.828042 4.930012 4.509456 18 C 2.551034 2.154251 2.123981 3.318086 3.274325 19 H 3.527700 2.486254 2.582250 4.193533 4.218102 20 C 2.515736 3.845911 3.483771 3.391948 2.986372 21 H 3.484807 4.929539 4.511094 4.297690 3.826759 22 C 1.511944 3.317297 3.275371 2.154360 2.123884 23 H 2.209867 4.192754 4.218922 2.486252 2.582232 16 17 18 19 20 16 C 0.000000 17 H 1.087256 0.000000 18 C 1.388581 2.156412 0.000000 19 H 2.150526 2.487076 1.089118 0.000000 20 C 1.405172 2.164468 2.398141 3.386874 0.000000 21 H 2.164485 2.492825 3.381133 4.281452 1.087242 22 C 2.398118 3.381121 2.720478 3.800025 1.388673 23 H 3.386877 4.281471 3.800158 4.872122 2.150524 21 22 23 21 H 0.000000 22 C 2.156520 0.000000 23 H 2.487082 1.089137 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 2.373286 0.000216 0.384419 2 6 0 0.698732 0.695791 -0.994119 3 6 0 0.698379 -0.696058 -0.993560 4 1 0 2.209729 0.000717 1.468957 5 1 0 0.439070 1.382727 -1.779738 6 1 0 0.440060 -1.383068 -1.779627 7 1 0 3.438656 0.000013 0.117155 8 8 0 1.744316 -1.153611 -0.185747 9 8 0 1.744598 1.153776 -0.186738 10 6 0 -0.736345 0.775743 1.425000 11 6 0 -0.736727 -0.776198 1.424728 12 1 0 0.245260 1.169524 1.727751 13 1 0 -1.449905 1.141812 2.181417 14 1 0 0.244277 -1.170523 1.728618 15 1 0 -1.451523 -1.142176 2.180016 16 6 0 -2.067960 0.702677 -0.708372 17 1 0 -2.641442 1.246612 -1.454950 18 6 0 -1.142556 1.360325 0.091181 19 1 0 -1.005056 2.436139 -0.008296 20 6 0 -2.067665 -0.702494 -0.708837 21 1 0 -2.640926 -1.246214 -1.455721 22 6 0 -1.141677 -1.360152 0.090192 23 1 0 -1.004319 -2.435983 -0.009504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9061951 1.0591113 0.9899054 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2837644126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000057 0.006210 0.000008 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.486817329 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.007247596 0.000007765 -0.007841555 2 6 0.000831510 -0.009561481 0.009131809 3 6 0.000800330 0.009580686 0.009089699 4 1 -0.003956022 0.000000162 0.000155346 5 1 -0.001640104 0.002788691 -0.004254856 6 1 -0.001624401 -0.002795508 -0.004237911 7 1 -0.000420675 -0.000002142 0.003738897 8 8 -0.004057339 -0.005751246 -0.001397163 9 8 -0.004051484 0.005745269 -0.001383908 10 6 0.000200984 -0.002858222 0.004853091 11 6 0.000219805 0.002862485 0.004863543 12 1 0.003326012 -0.000554035 -0.001810465 13 1 -0.001506399 0.000583122 -0.001406434 14 1 0.003308143 0.000547850 -0.001815387 15 1 -0.001510769 -0.000583639 -0.001406276 16 6 0.008269372 0.006054653 0.001183364 17 1 -0.000584974 -0.000240121 -0.001144928 18 6 -0.008675938 0.000579273 -0.003662765 19 1 0.002394317 -0.000230005 0.000481246 20 6 0.008274211 -0.006037484 0.001194960 21 1 -0.000582716 0.000238933 -0.001149873 22 6 -0.008642003 -0.000593552 -0.003659083 23 1 0.002380544 0.000218545 0.000478648 ------------------------------------------------------------------- Cartesian Forces: Max 0.009580686 RMS 0.004103503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005767466 RMS 0.001409030 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 --- -0.04204 0.00052 0.00057 0.00208 0.00368 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02289 0.02358 0.02509 Eigenvalues --- 0.02908 0.03108 0.03316 0.03319 0.03726 Eigenvalues --- 0.04171 0.04290 0.04728 0.05027 0.05279 Eigenvalues --- 0.05302 0.05451 0.05633 0.06218 0.06464 Eigenvalues --- 0.08238 0.08398 0.08865 0.09427 0.11211 Eigenvalues --- 0.11790 0.12183 0.12728 0.15490 0.16233 Eigenvalues --- 0.16920 0.18898 0.23088 0.23913 0.25533 Eigenvalues --- 0.26076 0.27578 0.28267 0.29837 0.30384 Eigenvalues --- 0.31001 0.32084 0.33288 0.33986 0.35161 Eigenvalues --- 0.35184 0.36042 0.36146 0.38796 0.38922 Eigenvalues --- 0.40720 0.40998 0.43293 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55621 0.55544 -0.18265 0.18253 0.14321 D23 R5 D19 D15 D97 1 -0.14298 -0.13454 -0.11441 0.11435 -0.11016 RFO step: Lambda0=7.683423988D-04 Lambda=-3.68703022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02750649 RMS(Int)= 0.00035345 Iteration 2 RMS(Cart)= 0.00034749 RMS(Int)= 0.00016672 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07265 -0.00059 0.00000 0.00200 0.00185 2.07451 R2 2.07564 -0.00056 0.00000 0.00032 0.00032 2.07596 R3 2.70700 -0.00401 0.00000 -0.01493 -0.01504 2.69196 R4 2.70711 -0.00402 0.00000 -0.01499 -0.01510 2.69201 R5 2.63021 0.00241 0.00000 -0.00816 -0.00773 2.62248 R6 2.03223 0.00090 0.00000 0.00294 0.00294 2.03516 R7 2.64255 -0.00220 0.00000 -0.01134 -0.01133 2.63121 R8 4.22971 0.00082 0.00000 0.12725 0.12738 4.35708 R9 2.03232 0.00089 0.00000 0.00285 0.00285 2.03517 R10 2.64285 -0.00220 0.00000 -0.01155 -0.01156 2.63129 R11 4.22612 0.00083 0.00000 0.12927 0.12940 4.35553 R12 4.34728 0.00153 0.00000 0.07425 0.07425 4.42153 R13 4.35139 0.00152 0.00000 0.07322 0.07322 4.42461 R14 2.93274 0.00132 0.00000 0.01200 0.01193 2.94468 R15 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07046 R16 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R17 2.85706 0.00124 0.00000 0.00512 0.00516 2.86222 R18 2.07888 -0.00229 0.00000 -0.00842 -0.00842 2.07046 R19 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R20 2.85716 0.00125 0.00000 0.00504 0.00508 2.86224 R21 2.05462 0.00058 0.00000 0.00190 0.00190 2.05651 R22 2.62404 0.00577 0.00000 -0.00465 -0.00478 2.61926 R23 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R24 2.05813 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R25 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R26 2.62421 0.00576 0.00000 -0.00480 -0.00493 2.61929 R27 2.05817 -0.00013 0.00000 -0.00023 -0.00023 2.05794 A1 1.96627 -0.00221 0.00000 -0.04331 -0.04328 1.92299 A2 1.90548 -0.00010 0.00000 0.01091 0.01096 1.91643 A3 1.90544 -0.00011 0.00000 0.01088 0.01093 1.91637 A4 1.90592 0.00048 0.00000 0.01015 0.01007 1.91599 A5 1.90584 0.00048 0.00000 0.01021 0.01013 1.91597 A6 1.87258 0.00166 0.00000 0.00327 0.00294 1.87552 A7 2.26399 -0.00235 0.00000 -0.03670 -0.03651 2.22748 A8 1.90442 -0.00095 0.00000 -0.00074 -0.00098 1.90344 A9 1.87182 -0.00033 0.00000 -0.00626 -0.00624 1.86558 A10 1.97487 0.00161 0.00000 0.02141 0.02091 1.99578 A11 1.53673 0.00144 0.00000 0.00867 0.00819 1.54492 A12 1.81117 0.00233 0.00000 0.03135 0.03128 1.84245 A13 2.26344 -0.00235 0.00000 -0.03629 -0.03611 2.22733 A14 1.90414 -0.00096 0.00000 -0.00054 -0.00077 1.90337 A15 1.87272 -0.00034 0.00000 -0.00681 -0.00680 1.86592 A16 1.97450 0.00161 0.00000 0.02160 0.02113 1.99563 A17 1.53767 0.00144 0.00000 0.00792 0.00741 1.54508 A18 1.81139 0.00234 0.00000 0.03123 0.03115 1.84254 A19 1.81194 -0.00015 0.00000 -0.00309 -0.00309 1.80885 A20 1.81168 -0.00015 0.00000 -0.00293 -0.00292 1.80876 A21 1.06656 -0.00019 0.00000 -0.00772 -0.00781 1.05875 A22 1.87000 0.00009 0.00000 -0.00303 -0.00318 1.86682 A23 1.86994 0.00008 0.00000 -0.00299 -0.00314 1.86680 A24 1.93715 0.00030 0.00000 0.01033 0.01019 1.94734 A25 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90708 A26 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A27 1.84404 -0.00013 0.00000 -0.00036 -0.00042 1.84362 A28 1.92209 -0.00001 0.00000 -0.00754 -0.00729 1.91480 A29 1.87866 0.00009 0.00000 -0.00031 -0.00035 1.87831 A30 1.93711 0.00030 0.00000 0.01033 0.01019 1.94730 A31 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90708 A32 1.96757 -0.00039 0.00000 -0.00014 -0.00032 1.96725 A33 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A34 1.92221 -0.00001 0.00000 -0.00753 -0.00727 1.91494 A35 1.87848 0.00009 0.00000 -0.00028 -0.00031 1.87816 A36 2.15211 0.00000 0.00000 0.00493 0.00475 2.15686 A37 2.15039 0.00000 0.00000 0.00538 0.00519 2.15558 A38 2.10594 -0.00008 0.00000 -0.00657 -0.00680 2.09914 A39 2.09459 0.00001 0.00000 -0.00350 -0.00378 2.09080 A40 2.06424 -0.00015 0.00000 0.00339 0.00327 2.06751 A41 1.66288 -0.00130 0.00000 -0.02525 -0.02521 1.63767 A42 1.69958 0.00292 0.00000 0.02286 0.02274 1.72231 A43 1.71643 0.00018 0.00000 0.01646 0.01669 1.73312 A44 2.09893 -0.00030 0.00000 0.00088 0.00111 2.10004 A45 2.01373 0.00020 0.00000 0.00478 0.00488 2.01861 A46 2.09367 -0.00069 0.00000 -0.01177 -0.01220 2.08147 A47 2.09463 0.00001 0.00000 -0.00356 -0.00383 2.09080 A48 2.06410 -0.00015 0.00000 0.00348 0.00336 2.06745 A49 2.10600 -0.00008 0.00000 -0.00659 -0.00682 2.09918 A50 1.66361 -0.00130 0.00000 -0.02557 -0.02553 1.63808 A51 1.70034 0.00292 0.00000 0.02246 0.02233 1.72266 A52 1.71651 0.00018 0.00000 0.01616 0.01639 1.73290 A53 2.09851 -0.00030 0.00000 0.00109 0.00133 2.09984 A54 2.01366 0.00020 0.00000 0.00484 0.00494 2.01860 A55 2.09350 -0.00069 0.00000 -0.01163 -0.01206 2.08145 D1 2.59112 0.00012 0.00000 0.00431 0.00435 2.59547 D2 -2.59018 -0.00012 0.00000 -0.00463 -0.00467 -2.59485 D3 -1.57148 -0.00082 0.00000 -0.00387 -0.00384 -1.57532 D4 -0.46960 -0.00106 0.00000 -0.01281 -0.01286 -0.48245 D5 0.47067 0.00106 0.00000 0.01243 0.01247 0.48314 D6 1.57255 0.00082 0.00000 0.00349 0.00346 1.57600 D7 1.98430 -0.00027 0.00000 -0.02213 -0.02215 1.96215 D8 -2.14212 -0.00278 0.00000 -0.06225 -0.06231 -2.20443 D9 -0.07856 -0.00102 0.00000 -0.04279 -0.04295 -0.12151 D10 -1.98439 0.00027 0.00000 0.02221 0.02223 -1.96215 D11 2.14210 0.00278 0.00000 0.06231 0.06237 2.20448 D12 0.07849 0.00102 0.00000 0.04288 0.04305 0.12154 D13 0.00232 -0.00001 0.00000 -0.00160 -0.00158 0.00074 D14 2.54780 -0.00262 0.00000 -0.02079 -0.02064 2.52715 D15 -1.78348 -0.00053 0.00000 0.01177 0.01174 -1.77175 D16 -2.54558 0.00261 0.00000 0.01935 0.01922 -2.52636 D17 -0.00010 0.00000 0.00000 0.00016 0.00016 0.00006 D18 1.95180 0.00209 0.00000 0.03272 0.03254 1.98434 D19 1.78627 0.00052 0.00000 -0.01353 -0.01348 1.77279 D20 -1.95144 -0.00209 0.00000 -0.03272 -0.03255 -1.98398 D21 0.00047 0.00000 0.00000 -0.00016 -0.00017 0.00030 D22 -0.04915 -0.00057 0.00000 -0.02683 -0.02684 -0.07599 D23 -2.70371 0.00289 0.00000 0.01061 0.01114 -2.69257 D24 1.94195 -0.00020 0.00000 -0.01894 -0.01886 1.92309 D25 1.12014 0.00101 0.00000 0.01182 0.01158 1.13173 D26 -1.00014 0.00104 0.00000 0.01189 0.01175 -0.98838 D27 -3.12708 0.00098 0.00000 0.01433 0.01399 -3.11309 D28 -2.87289 -0.00103 0.00000 -0.02559 -0.02574 -2.89863 D29 1.29001 -0.00100 0.00000 -0.02552 -0.02557 1.26444 D30 -0.83694 -0.00107 0.00000 -0.02309 -0.02333 -0.86027 D31 -0.89419 0.00115 0.00000 0.00085 0.00083 -0.89336 D32 -3.01447 0.00118 0.00000 0.00092 0.00100 -3.01347 D33 1.14177 0.00112 0.00000 0.00335 0.00324 1.14501 D34 0.04931 0.00057 0.00000 0.02658 0.02659 0.07591 D35 2.70181 -0.00288 0.00000 -0.00942 -0.00992 2.69190 D36 -1.94280 0.00021 0.00000 0.01929 0.01922 -1.92359 D37 -1.12080 -0.00101 0.00000 -0.01160 -0.01136 -1.13216 D38 0.99935 -0.00104 0.00000 -0.01161 -0.01146 0.98789 D39 3.12634 -0.00097 0.00000 -0.01405 -0.01372 3.11261 D40 2.87227 0.00103 0.00000 0.02581 0.02595 2.89822 D41 -1.29077 0.00100 0.00000 0.02581 0.02586 -1.26491 D42 0.83622 0.00107 0.00000 0.02336 0.02359 0.85982 D43 0.89370 -0.00115 0.00000 -0.00067 -0.00065 0.89305 D44 3.01384 -0.00118 0.00000 -0.00067 -0.00075 3.01310 D45 -1.14235 -0.00111 0.00000 -0.00311 -0.00301 -1.14536 D46 1.23116 0.00048 0.00000 0.02877 0.02877 1.25993 D47 -0.48502 0.00061 0.00000 0.03183 0.03181 -0.45321 D48 -1.23120 -0.00048 0.00000 -0.02861 -0.02861 -1.25981 D49 0.48543 -0.00061 0.00000 -0.03195 -0.03194 0.45349 D50 0.00131 0.00000 0.00000 -0.00039 -0.00039 0.00092 D51 2.02942 0.00011 0.00000 0.00373 0.00369 2.03311 D52 -2.16446 0.00007 0.00000 0.00171 0.00162 -2.16284 D53 -2.02672 -0.00011 0.00000 -0.00457 -0.00452 -2.03124 D54 0.00140 0.00000 0.00000 -0.00044 -0.00044 0.00096 D55 2.09070 -0.00004 0.00000 -0.00247 -0.00251 2.08819 D56 2.16693 -0.00007 0.00000 -0.00251 -0.00242 2.16452 D57 -2.08814 0.00004 0.00000 0.00162 0.00166 -2.08647 D58 0.00117 0.00000 0.00000 -0.00040 -0.00041 0.00076 D59 0.44413 -0.00047 0.00000 -0.02568 -0.02590 0.41823 D60 2.51199 -0.00021 0.00000 -0.02321 -0.02332 2.48867 D61 -1.74716 -0.00017 0.00000 -0.02747 -0.02750 -1.77466 D62 -1.20056 -0.00110 0.00000 -0.01961 -0.01939 -1.21995 D63 0.57485 0.00147 0.00000 -0.00803 -0.00791 0.56694 D64 -2.97794 -0.00069 0.00000 -0.02631 -0.02630 -3.00424 D65 0.97334 -0.00100 0.00000 -0.01192 -0.01184 0.96150 D66 2.74875 0.00158 0.00000 -0.00034 -0.00035 2.74840 D67 -0.80404 -0.00059 0.00000 -0.01862 -0.01875 -0.82278 D68 2.97551 -0.00111 0.00000 -0.01643 -0.01628 2.95923 D69 -1.53226 0.00147 0.00000 -0.00484 -0.00479 -1.53705 D70 1.19814 -0.00070 0.00000 -0.02313 -0.02319 1.17495 D71 -0.44527 0.00047 0.00000 0.02602 0.02625 -0.41902 D72 -2.51316 0.00021 0.00000 0.02358 0.02369 -2.48947 D73 1.74610 0.00017 0.00000 0.02781 0.02785 1.77394 D74 1.19986 0.00110 0.00000 0.01971 0.01949 1.21936 D75 -0.57680 -0.00147 0.00000 0.00875 0.00863 -0.56817 D76 2.97768 0.00069 0.00000 0.02593 0.02591 3.00359 D77 -0.97409 0.00100 0.00000 0.01202 0.01194 -0.96215 D78 -2.75075 -0.00157 0.00000 0.00106 0.00108 -2.74968 D79 0.80373 0.00059 0.00000 0.01823 0.01836 0.82208 D80 -2.97633 0.00111 0.00000 0.01654 0.01639 -2.95994 D81 1.53019 -0.00147 0.00000 0.00558 0.00554 1.53572 D82 -1.19852 0.00069 0.00000 0.02276 0.02281 -1.17570 D83 -1.78819 -0.00026 0.00000 0.02897 0.02895 -1.75924 D84 2.74027 -0.00045 0.00000 0.04449 0.04447 2.78474 D85 0.02862 0.00160 0.00000 0.05957 0.05938 0.08801 D86 1.14839 -0.00144 0.00000 -0.00813 -0.00825 1.14014 D87 -0.60634 -0.00163 0.00000 0.00739 0.00727 -0.59906 D88 2.96521 0.00042 0.00000 0.02247 0.02218 2.98739 D89 -0.00004 0.00000 0.00000 0.00014 0.00013 0.00009 D90 2.93774 -0.00119 0.00000 -0.03700 -0.03716 2.90057 D91 -2.93800 0.00119 0.00000 0.03737 0.03753 -2.90047 D92 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00001 D93 -1.14872 0.00144 0.00000 0.00820 0.00831 -1.14041 D94 0.60724 0.00163 0.00000 -0.00791 -0.00779 0.59945 D95 -2.96606 -0.00041 0.00000 -0.02182 -0.02154 -2.98760 D96 1.78768 0.00025 0.00000 -0.02881 -0.02880 1.75888 D97 -2.73955 0.00045 0.00000 -0.04492 -0.04490 -2.78445 D98 -0.02966 -0.00160 0.00000 -0.05884 -0.05866 -0.08831 Item Value Threshold Converged? Maximum Force 0.005767 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117898 0.001800 NO RMS Displacement 0.027465 0.001200 NO Predicted change in Energy=-1.622039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415122 -0.000170 0.342659 2 6 0 -0.731648 -0.694004 -1.002607 3 6 0 -0.731601 0.693752 -1.002553 4 1 0 -2.262523 -0.000300 1.429782 5 1 0 -0.455152 -1.351461 -1.809545 6 1 0 -0.455624 1.351128 -1.809740 7 1 0 -3.488906 -0.000130 0.110714 8 8 0 -1.797980 1.148353 -0.231187 9 8 0 -1.798046 -1.148665 -0.231375 10 6 0 0.721551 -0.778704 1.438282 11 6 0 0.721869 0.779551 1.437920 12 1 0 -0.261652 -1.181316 1.705941 13 1 0 1.410965 -1.141272 2.213352 14 1 0 -0.260939 1.182650 1.706296 15 1 0 1.412173 1.142193 2.212162 16 6 0 2.111526 -0.703615 -0.658717 17 1 0 2.676913 -1.244551 -1.415046 18 6 0 1.170307 -1.363976 0.115346 19 1 0 1.061912 -2.443030 0.016085 20 6 0 2.111311 0.703439 -0.659243 21 1 0 2.676463 1.243979 -1.416029 22 6 0 1.169857 1.364031 0.114361 23 1 0 1.061237 2.443003 0.014464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263897 0.000000 3 C 2.263927 1.387756 0.000000 4 H 1.097781 2.956572 2.956634 0.000000 5 H 3.209276 1.076962 2.215977 3.947843 0.000000 6 H 3.209121 2.215902 1.076967 3.947879 2.702589 7 H 1.098550 3.053426 3.053451 1.801099 3.836294 8 O 1.424524 2.264163 1.392420 2.072202 3.247071 9 O 1.424549 1.392379 2.264182 2.072179 2.082092 10 C 3.412509 2.841989 3.199602 3.083939 3.501579 11 C 3.412957 3.200039 2.841804 3.084612 4.058647 12 H 2.809106 2.791881 3.327563 2.339775 3.524915 13 H 4.409143 3.890146 4.277844 3.925597 4.439625 14 H 2.810529 3.328897 2.792563 2.341403 4.338268 15 H 4.410013 4.278122 3.889892 3.926932 5.087174 16 C 4.689150 2.863912 3.186570 4.897835 2.886511 17 H 5.528728 3.477284 3.942733 5.834316 3.158622 18 C 3.842777 2.305670 3.016819 3.920673 2.519419 19 H 4.261922 2.704382 3.754159 4.360887 2.612647 20 C 4.689080 3.186403 2.863583 4.897928 3.483180 21 H 5.528573 3.942324 3.476868 5.834420 4.086340 22 C 3.842556 3.016430 2.304846 3.920837 3.703507 23 H 4.261675 3.753623 2.703418 4.361219 4.474863 6 7 8 9 10 6 H 0.000000 7 H 3.835993 0.000000 8 O 2.082035 2.072472 0.000000 9 O 3.246890 2.072478 2.297018 0.000000 10 C 4.058519 4.482919 3.584510 3.045158 0.000000 11 C 3.501498 4.483303 3.044926 3.585322 1.558255 12 H 4.337155 3.788815 3.397076 2.472805 1.095639 13 H 5.087385 5.452708 4.638479 4.034166 1.098854 14 H 3.525450 3.790069 2.473361 3.398867 2.209984 15 H 4.439372 5.453582 4.034238 4.639440 2.183048 16 C 3.483832 5.696644 4.347046 3.957959 2.516957 17 H 4.087313 6.472546 5.210776 4.629852 3.490263 18 C 3.704241 4.854726 3.904179 2.996279 1.514624 19 H 4.475733 5.165913 4.597625 3.148964 2.215506 20 C 2.886573 5.696514 3.957744 4.347003 2.920239 21 H 3.158553 6.472289 4.629648 5.210506 4.007496 22 C 2.518833 4.854382 2.995660 3.904052 2.558331 23 H 2.611662 5.165459 3.148267 4.597392 3.538650 11 12 13 14 15 11 C 0.000000 12 H 2.210011 0.000000 13 H 2.183050 1.748347 0.000000 14 H 1.095639 2.363966 2.907401 0.000000 15 H 1.098854 2.908031 2.283465 1.748382 0.000000 16 C 2.920071 3.384048 2.988496 3.844460 3.483971 17 H 4.007318 4.287158 3.844290 4.925957 4.522472 18 C 2.558321 2.147991 2.123475 3.326393 3.276587 19 H 3.538682 2.489850 2.577672 4.213348 4.218917 20 C 2.516830 3.844132 3.485003 3.384226 2.987686 21 H 3.490152 4.925573 4.523640 4.287307 3.843510 22 C 1.514635 3.325828 3.277261 2.148099 2.123370 23 H 2.215507 4.212697 4.219531 2.489765 2.577817 16 17 18 19 20 16 C 0.000000 17 H 1.088259 0.000000 18 C 1.386053 2.150866 0.000000 19 H 2.140703 2.468343 1.089017 0.000000 20 C 1.407055 2.164673 2.399934 3.384904 0.000000 21 H 2.164671 2.488530 3.378616 4.272208 1.088258 22 C 2.399906 3.378610 2.728007 3.809858 1.386067 23 H 3.384891 4.272232 3.809877 4.886033 2.140705 21 22 23 21 H 0.000000 22 C 2.150900 0.000000 23 H 2.468385 1.089017 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 2.394112 0.000066 0.407858 2 6 0 0.747930 0.693856 -0.982814 3 6 0 0.747795 -0.693900 -0.982614 4 1 0 2.211974 0.000322 1.490424 5 1 0 0.493545 1.351242 -1.797049 6 1 0 0.493854 -1.351347 -1.796946 7 1 0 3.473813 -0.000062 0.205231 8 8 0 1.792750 -1.148482 -0.182455 9 8 0 1.792964 1.148536 -0.182884 10 6 0 -0.771176 0.778905 1.417599 11 6 0 -0.771582 -0.779350 1.417394 12 1 0 0.204401 1.181487 1.711883 13 1 0 -1.481413 1.141597 2.173575 14 1 0 0.203530 -1.182479 1.712469 15 1 0 -1.482730 -1.141868 2.172595 16 6 0 -2.103552 0.703673 -0.716455 17 1 0 -2.648106 1.244562 -1.487953 18 6 0 -1.183714 1.364062 0.082875 19 1 0 -1.072589 2.443098 -0.013513 20 6 0 -2.103411 -0.703381 -0.716826 21 1 0 -2.647784 -1.243969 -1.488660 22 6 0 -1.183408 -1.363946 0.082192 23 1 0 -1.072175 -2.442935 -0.014597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9096907 1.0247337 0.9593461 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1079763789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000019 0.005266 0.000019 Ang= -0.60 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) = -500.488547622 A.U. after 13 cycles NFock= 13 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 -0.000131427 -0.000001908 -0.000638401 2 6 0.000532594 -0.001377278 0.001110203 3 6 0.000534467 0.001381300 0.001102425 4 1 -0.000255105 0.000004474 0.000348704 5 1 -0.000293162 0.000355928 -0.000549672 6 1 -0.000287654 -0.000356731 -0.000553629 7 1 -0.000049466 -0.000001097 0.000214464 8 8 -0.001351229 -0.000043021 -0.000354734 9 8 -0.001342696 0.000040300 -0.000352496 10 6 0.000468665 0.000035141 0.000444929 11 6 0.000470616 -0.000038949 0.000452544 12 1 0.000232055 -0.000226368 -0.000410406 13 1 -0.000003393 0.000012582 0.000040800 14 1 0.000229823 0.000222731 -0.000418819 15 1 -0.000006880 -0.000013574 0.000043713 16 6 0.001315844 0.000250444 0.000004666 17 1 0.000001397 0.000008932 -0.000053907 18 6 -0.000990047 -0.000055528 -0.000516382 19 1 0.000294135 -0.000081147 0.000326956 20 6 0.001326169 -0.000251582 -0.000007105 21 1 0.000002310 -0.000008923 -0.000052957 22 6 -0.000993791 0.000062053 -0.000509546 23 1 0.000296774 0.000082221 0.000328652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381300 RMS 0.000542719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016752 RMS 0.000248606 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00208 0.00368 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02288 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03317 0.03726 Eigenvalues --- 0.04128 0.04286 0.04725 0.05035 0.05275 Eigenvalues --- 0.05293 0.05447 0.05471 0.06221 0.06462 Eigenvalues --- 0.08229 0.08346 0.08869 0.09354 0.11192 Eigenvalues --- 0.11772 0.12155 0.12715 0.15482 0.16223 Eigenvalues --- 0.16911 0.18886 0.23041 0.23906 0.25520 Eigenvalues --- 0.26044 0.27576 0.28248 0.29814 0.30384 Eigenvalues --- 0.30982 0.32072 0.33289 0.33979 0.35161 Eigenvalues --- 0.35184 0.36041 0.36144 0.38796 0.38921 Eigenvalues --- 0.40712 0.40981 0.43204 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 0.55834 0.55793 0.17996 -0.17989 -0.14543 D35 R5 D15 D19 D87 1 0.14541 -0.13253 0.11210 -0.11190 0.10536 RFO step: Lambda0=3.151816215D-06 Lambda=-2.22466586D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852205 RMS(Int)= 0.00007481 Iteration 2 RMS(Cart)= 0.00006693 RMS(Int)= 0.00004238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R2 2.07596 0.00000 0.00000 -0.00087 -0.00087 2.07509 R3 2.69196 -0.00013 0.00000 0.00084 0.00080 2.69276 R4 2.69201 -0.00013 0.00000 0.00074 0.00071 2.69272 R5 2.62248 0.00089 0.00000 0.00196 0.00204 2.62452 R6 2.03516 0.00012 0.00000 0.00060 0.00060 2.03577 R7 2.63121 0.00052 0.00000 0.00115 0.00121 2.63242 R8 4.35708 0.00064 0.00000 0.02207 0.02210 4.37918 R9 2.03517 0.00012 0.00000 0.00056 0.00056 2.03573 R10 2.63129 0.00053 0.00000 0.00092 0.00099 2.63228 R11 4.35553 0.00064 0.00000 0.02461 0.02463 4.38016 R12 4.42153 0.00052 0.00000 0.00171 0.00170 4.42323 R13 4.42461 0.00052 0.00000 -0.00113 -0.00114 4.42347 R14 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94499 R15 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R17 2.86222 0.00009 0.00000 0.00078 0.00075 2.86298 R18 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R19 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R20 2.86224 0.00009 0.00000 0.00070 0.00067 2.86291 R21 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R22 2.61926 0.00101 0.00000 0.00051 0.00051 2.61977 R23 2.65895 -0.00008 0.00000 0.00189 0.00188 2.66083 R24 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R25 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R26 2.61929 0.00102 0.00000 0.00041 0.00041 2.61970 R27 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 A1 1.92299 0.00018 0.00000 -0.00301 -0.00308 1.91992 A2 1.91643 -0.00023 0.00000 0.00253 0.00264 1.91907 A3 1.91637 -0.00023 0.00000 0.00262 0.00273 1.91910 A4 1.91599 -0.00005 0.00000 -0.00025 -0.00022 1.91577 A5 1.91597 -0.00005 0.00000 -0.00018 -0.00015 1.91582 A6 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87364 A7 2.22748 -0.00024 0.00000 -0.00812 -0.00812 2.21936 A8 1.90344 -0.00017 0.00000 -0.00091 -0.00102 1.90241 A9 1.86558 -0.00010 0.00000 -0.00115 -0.00115 1.86442 A10 1.99578 0.00010 0.00000 -0.00090 -0.00097 1.99481 A11 1.54492 0.00015 0.00000 0.00036 0.00032 1.54524 A12 1.84245 0.00054 0.00000 0.01943 0.01946 1.86191 A13 2.22733 -0.00024 0.00000 -0.00774 -0.00774 2.21959 A14 1.90337 -0.00017 0.00000 -0.00069 -0.00080 1.90258 A15 1.86592 -0.00010 0.00000 -0.00173 -0.00174 1.86418 A16 1.99563 0.00010 0.00000 -0.00063 -0.00069 1.99494 A17 1.54508 0.00016 0.00000 -0.00033 -0.00037 1.54471 A18 1.84254 0.00054 0.00000 0.01929 0.01932 1.86186 A19 1.80885 0.00013 0.00000 0.01395 0.01391 1.82276 A20 1.80876 0.00013 0.00000 0.01400 0.01396 1.82272 A21 1.05875 -0.00018 0.00000 0.00253 0.00252 1.06127 A22 1.86682 -0.00004 0.00000 -0.00117 -0.00138 1.86543 A23 1.86680 -0.00004 0.00000 -0.00112 -0.00133 1.86547 A24 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A25 1.90708 0.00000 0.00000 0.00005 0.00004 1.90712 A26 1.96725 0.00007 0.00000 0.00051 0.00051 1.96776 A27 1.84362 0.00003 0.00000 0.00035 0.00036 1.84398 A28 1.91480 0.00000 0.00000 -0.00492 -0.00495 1.90985 A29 1.87831 -0.00003 0.00000 0.00151 0.00152 1.87983 A30 1.94730 -0.00006 0.00000 0.00255 0.00256 1.94986 A31 1.90708 0.00000 0.00000 0.00005 0.00004 1.90712 A32 1.96725 0.00007 0.00000 0.00048 0.00048 1.96774 A33 1.84367 0.00003 0.00000 0.00024 0.00025 1.84393 A34 1.91494 0.00000 0.00000 -0.00502 -0.00504 1.90990 A35 1.87816 -0.00003 0.00000 0.00170 0.00172 1.87988 A36 2.15686 0.00021 0.00000 -0.00208 -0.00210 2.15475 A37 2.15558 0.00021 0.00000 -0.00085 -0.00088 2.15470 A38 2.09914 0.00007 0.00000 0.00014 0.00014 2.09928 A39 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A40 2.06751 -0.00010 0.00000 0.00018 0.00018 2.06769 A41 1.63767 -0.00025 0.00000 -0.00336 -0.00337 1.63429 A42 1.72231 0.00058 0.00000 0.00470 0.00472 1.72703 A43 1.73312 0.00002 0.00000 0.00625 0.00624 1.73937 A44 2.10004 -0.00011 0.00000 -0.00076 -0.00076 2.09928 A45 2.01861 0.00000 0.00000 -0.00187 -0.00186 2.01675 A46 2.08147 -0.00005 0.00000 -0.00070 -0.00073 2.08073 A47 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A48 2.06745 -0.00011 0.00000 0.00033 0.00033 2.06778 A49 2.09918 0.00008 0.00000 0.00006 0.00006 2.09924 A50 1.63808 -0.00025 0.00000 -0.00397 -0.00399 1.63409 A51 1.72266 0.00058 0.00000 0.00415 0.00416 1.72682 A52 1.73290 0.00002 0.00000 0.00631 0.00630 1.73920 A53 2.09984 -0.00011 0.00000 -0.00043 -0.00044 2.09940 A54 2.01860 0.00000 0.00000 -0.00178 -0.00177 2.01683 A55 2.08145 -0.00005 0.00000 -0.00063 -0.00067 2.08078 D1 2.59547 0.00007 0.00000 -0.00362 -0.00369 2.59178 D2 -2.59485 -0.00007 0.00000 0.00313 0.00319 -2.59166 D3 -1.57532 -0.00002 0.00000 -0.00424 -0.00423 -1.57955 D4 -0.48245 -0.00017 0.00000 0.00252 0.00265 -0.47981 D5 0.48314 0.00017 0.00000 -0.00316 -0.00329 0.47984 D6 1.57600 0.00002 0.00000 0.00359 0.00359 1.57959 D7 1.96215 -0.00043 0.00000 -0.03432 -0.03429 1.92786 D8 -2.20443 -0.00038 0.00000 -0.03661 -0.03655 -2.24098 D9 -0.12151 -0.00025 0.00000 -0.03793 -0.03795 -0.15946 D10 -1.96215 0.00043 0.00000 0.03445 0.03441 -1.92774 D11 2.20448 0.00038 0.00000 0.03663 0.03657 2.24105 D12 0.12154 0.00025 0.00000 0.03799 0.03802 0.15956 D13 0.00074 0.00000 0.00000 -0.00150 -0.00150 -0.00076 D14 2.52715 -0.00050 0.00000 -0.01718 -0.01718 2.50997 D15 -1.77175 -0.00001 0.00000 0.00404 0.00405 -1.76770 D16 -2.52636 0.00050 0.00000 0.01578 0.01578 -2.51058 D17 0.00006 0.00000 0.00000 0.00010 0.00010 0.00016 D18 1.98434 0.00049 0.00000 0.02132 0.02133 2.00567 D19 1.77279 0.00001 0.00000 -0.00579 -0.00580 1.76699 D20 -1.98398 -0.00049 0.00000 -0.02147 -0.02148 -2.00546 D21 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D22 -0.07599 -0.00013 0.00000 -0.02380 -0.02381 -0.09980 D23 -2.69257 0.00041 0.00000 -0.00623 -0.00619 -2.69876 D24 1.92309 -0.00006 0.00000 -0.01570 -0.01565 1.90744 D25 1.13173 0.00004 0.00000 0.00127 0.00127 1.13299 D26 -0.98838 0.00012 0.00000 0.00198 0.00199 -0.98640 D27 -3.11309 -0.00001 0.00000 -0.00039 -0.00041 -3.11350 D28 -2.89863 -0.00017 0.00000 -0.00750 -0.00751 -2.90614 D29 1.26444 -0.00010 0.00000 -0.00679 -0.00679 1.25765 D30 -0.86027 -0.00022 0.00000 -0.00916 -0.00918 -0.86945 D31 -0.89336 0.00003 0.00000 -0.00637 -0.00637 -0.89972 D32 -3.01347 0.00010 0.00000 -0.00566 -0.00565 -3.01911 D33 1.14501 -0.00002 0.00000 -0.00803 -0.00804 1.13697 D34 0.07591 0.00013 0.00000 0.02364 0.02364 0.09955 D35 2.69190 -0.00041 0.00000 0.00747 0.00744 2.69934 D36 -1.92359 0.00006 0.00000 0.01618 0.01612 -1.90746 D37 -1.13216 -0.00004 0.00000 -0.00099 -0.00098 -1.13315 D38 0.98789 -0.00011 0.00000 -0.00160 -0.00160 0.98629 D39 3.11261 0.00001 0.00000 0.00070 0.00072 3.11333 D40 2.89822 0.00018 0.00000 0.00776 0.00778 2.90600 D41 -1.26491 0.00010 0.00000 0.00715 0.00716 -1.25776 D42 0.85982 0.00023 0.00000 0.00945 0.00947 0.86929 D43 0.89305 -0.00003 0.00000 0.00657 0.00657 0.89962 D44 3.01310 -0.00010 0.00000 0.00597 0.00595 3.01905 D45 -1.14536 0.00002 0.00000 0.00827 0.00827 -1.13709 D46 1.25993 0.00019 0.00000 0.01596 0.01597 1.27590 D47 -0.45321 0.00014 0.00000 0.00676 0.00673 -0.44648 D48 -1.25981 -0.00019 0.00000 -0.01629 -0.01630 -1.27611 D49 0.45349 -0.00014 0.00000 -0.00716 -0.00714 0.44635 D50 0.00092 0.00000 0.00000 -0.00106 -0.00106 -0.00015 D51 2.03311 0.00000 0.00000 0.00076 0.00078 2.03389 D52 -2.16284 0.00000 0.00000 0.00324 0.00327 -2.15957 D53 -2.03124 0.00000 0.00000 -0.00300 -0.00301 -2.03425 D54 0.00096 0.00000 0.00000 -0.00118 -0.00118 -0.00022 D55 2.08819 0.00000 0.00000 0.00131 0.00132 2.08951 D56 2.16452 0.00000 0.00000 -0.00526 -0.00528 2.15923 D57 -2.08647 0.00000 0.00000 -0.00343 -0.00345 -2.08992 D58 0.00076 0.00000 0.00000 -0.00095 -0.00095 -0.00019 D59 0.41823 -0.00011 0.00000 -0.00571 -0.00569 0.41255 D60 2.48867 -0.00013 0.00000 -0.00409 -0.00407 2.48460 D61 -1.77466 -0.00016 0.00000 -0.00453 -0.00449 -1.77915 D62 -1.21995 -0.00022 0.00000 -0.00289 -0.00290 -1.22285 D63 0.56694 0.00029 0.00000 0.00043 0.00043 0.56737 D64 -3.00424 -0.00011 0.00000 -0.00788 -0.00788 -3.01211 D65 0.96150 -0.00025 0.00000 -0.00299 -0.00300 0.95850 D66 2.74840 0.00026 0.00000 0.00033 0.00032 2.74872 D67 -0.82278 -0.00014 0.00000 -0.00798 -0.00798 -0.83077 D68 2.95923 -0.00023 0.00000 -0.00428 -0.00429 2.95495 D69 -1.53705 0.00027 0.00000 -0.00096 -0.00096 -1.53802 D70 1.17495 -0.00012 0.00000 -0.00927 -0.00927 1.16568 D71 -0.41902 0.00011 0.00000 0.00677 0.00675 -0.41227 D72 -2.48947 0.00013 0.00000 0.00520 0.00518 -2.48429 D73 1.77394 0.00016 0.00000 0.00551 0.00548 1.77942 D74 1.21936 0.00022 0.00000 0.00353 0.00354 1.22290 D75 -0.56817 -0.00029 0.00000 0.00118 0.00118 -0.56698 D76 3.00359 0.00011 0.00000 0.00829 0.00829 3.01188 D77 -0.96215 0.00025 0.00000 0.00367 0.00368 -0.95847 D78 -2.74968 -0.00025 0.00000 0.00132 0.00133 -2.74835 D79 0.82208 0.00014 0.00000 0.00843 0.00844 0.83052 D80 -2.95994 0.00023 0.00000 0.00503 0.00504 -2.95489 D81 1.53572 -0.00027 0.00000 0.00269 0.00269 1.53841 D82 -1.17570 0.00012 0.00000 0.00980 0.00980 -1.16591 D83 -1.75924 -0.00012 0.00000 0.00033 0.00033 -1.75891 D84 2.78474 -0.00015 0.00000 0.00160 0.00160 2.78635 D85 0.08801 0.00025 0.00000 0.01049 0.01048 0.09849 D86 1.14014 -0.00022 0.00000 -0.00120 -0.00121 1.13893 D87 -0.59906 -0.00025 0.00000 0.00006 0.00007 -0.59900 D88 2.98739 0.00015 0.00000 0.00895 0.00895 2.99633 D89 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00006 D90 2.90057 -0.00009 0.00000 -0.00122 -0.00122 2.89936 D91 -2.90047 0.00009 0.00000 0.00138 0.00138 -2.89909 D92 0.00001 0.00000 0.00000 0.00020 0.00020 0.00021 D93 -1.14041 0.00022 0.00000 0.00142 0.00143 -1.13898 D94 0.59945 0.00025 0.00000 -0.00084 -0.00084 0.59861 D95 -2.98760 -0.00015 0.00000 -0.00848 -0.00847 -2.99607 D96 1.75888 0.00012 0.00000 0.00014 0.00014 1.75902 D97 -2.78445 0.00015 0.00000 -0.00212 -0.00213 -2.78658 D98 -0.08831 -0.00025 0.00000 -0.00976 -0.00976 -0.09807 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043244 0.001800 NO RMS Displacement 0.008509 0.001200 NO Predicted change in Energy=-1.114791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426822 -0.000099 0.339708 2 6 0 -0.739989 -0.694702 -1.000442 3 6 0 -0.740216 0.694135 -1.000794 4 1 0 -2.256261 0.000161 1.425111 5 1 0 -0.461142 -1.345588 -1.812307 6 1 0 -0.461017 1.344883 -1.812624 7 1 0 -3.504471 -0.000182 0.128814 8 8 0 -1.820864 1.147867 -0.248058 9 8 0 -1.820727 -1.148216 -0.247560 10 6 0 0.726921 -0.778805 1.439257 11 6 0 0.726886 0.779618 1.438939 12 1 0 -0.256373 -1.184163 1.701844 13 1 0 1.414202 -1.141297 2.216342 14 1 0 -0.256472 1.185043 1.701218 15 1 0 1.413984 1.142458 2.216031 16 6 0 2.118930 -0.704102 -0.656445 17 1 0 2.684260 -1.244424 -1.413330 18 6 0 1.176657 -1.364809 0.116521 19 1 0 1.074756 -2.445011 0.022406 20 6 0 2.118902 0.703947 -0.656751 21 1 0 2.684174 1.243947 -1.413914 22 6 0 1.176836 1.365049 0.116062 23 1 0 1.074739 2.445173 0.021292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263599 0.000000 3 C 2.263526 1.388837 0.000000 4 H 1.098723 2.943675 2.943639 0.000000 5 H 3.210203 1.077281 2.212895 3.938828 0.000000 6 H 3.210280 2.213000 1.077261 3.938795 2.690471 7 H 1.098091 3.065932 3.065811 1.799560 3.852261 8 O 1.424949 2.264825 1.392941 2.075161 3.242381 9 O 1.424924 1.393019 2.264758 2.075160 2.082273 10 C 3.429502 2.847987 3.205604 3.083239 3.507907 11 C 3.429598 3.205607 2.848156 3.083327 4.061836 12 H 2.822813 2.788514 3.326615 2.340674 3.523812 13 H 4.424653 3.897138 4.284891 3.924445 4.448445 14 H 2.822888 3.326590 2.788525 2.340798 4.334841 15 H 4.424682 4.284909 3.897375 3.924422 5.092541 16 C 4.706570 2.879555 3.201306 4.896034 2.899016 17 H 5.544785 3.492585 3.956669 5.832193 3.172219 18 C 3.859702 2.317365 3.026887 3.919244 2.530441 19 H 4.282444 2.720864 3.767665 4.363728 2.633228 20 C 4.706614 3.201187 2.879759 4.896071 3.491781 21 H 5.544829 3.956541 3.492765 5.832235 4.093584 22 C 3.860051 3.027106 2.317882 3.919526 3.707982 23 H 4.282717 3.767756 2.721186 4.363983 4.482285 6 7 8 9 10 6 H 0.000000 7 H 3.852401 0.000000 8 O 2.082274 2.072337 0.000000 9 O 3.242496 2.072349 2.296083 0.000000 10 C 4.061524 4.497576 3.612521 3.077715 0.000000 11 C 3.507605 4.497654 3.077758 3.612639 1.558423 12 H 4.334679 3.798206 3.418789 2.499735 1.095507 13 H 5.092161 5.463813 4.666818 4.066402 1.098916 14 H 3.523418 3.798251 2.499677 3.418879 2.211874 15 H 4.448220 5.463817 4.066449 4.666886 2.183273 16 C 3.491592 5.721431 4.372476 3.985640 2.516990 17 H 4.093496 6.498210 5.232309 4.654372 3.490735 18 C 3.707560 4.875993 3.928306 3.027173 1.515023 19 H 4.482101 5.192093 4.622396 3.184083 2.214656 20 C 2.898762 5.721471 3.985706 4.372485 2.920516 21 H 3.171969 6.498246 4.654441 5.232300 4.007862 22 C 2.530374 4.876336 3.027533 3.928627 2.559176 23 H 2.632950 5.192348 3.184347 4.622602 3.539157 11 12 13 14 15 11 C 0.000000 12 H 2.211867 0.000000 13 H 2.183272 1.748533 0.000000 14 H 1.095515 2.369207 2.910045 0.000000 15 H 1.098921 2.909922 2.283755 1.748504 0.000000 16 C 2.920590 3.381427 2.990098 3.843173 3.486810 17 H 4.007929 4.284304 3.846843 4.924492 4.525821 18 C 2.559228 2.144635 2.125002 3.326690 3.278818 19 H 3.539183 2.486394 2.574538 4.215196 4.218649 20 C 2.517012 3.843158 3.486573 3.381401 2.990330 21 H 3.490752 4.924479 4.525592 4.284264 3.847101 22 C 1.514988 3.326752 3.278611 2.144643 2.125007 23 H 2.214677 4.215234 4.218560 2.486403 2.574691 16 17 18 19 20 16 C 0.000000 17 H 1.088311 0.000000 18 C 1.386322 2.151233 0.000000 19 H 2.140538 2.468451 1.089072 0.000000 20 C 1.408050 2.165223 2.401151 3.386360 0.000000 21 H 2.165216 2.488371 3.379416 4.273366 1.088315 22 C 2.401186 3.379455 2.729858 3.812578 1.386284 23 H 3.386384 4.273385 3.812534 4.890184 2.140534 21 22 23 21 H 0.000000 22 C 2.151177 0.000000 23 H 2.468409 1.089070 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 2.400333 -0.000135 0.420202 2 6 0 0.758137 0.694622 -0.974210 3 6 0 0.758242 -0.694215 -0.974552 4 1 0 2.194489 -0.000373 1.499470 5 1 0 0.505959 1.345531 -1.794733 6 1 0 0.505587 -1.344940 -1.795048 7 1 0 3.484282 -0.000156 0.244540 8 8 0 1.813742 -1.148046 -0.186997 9 8 0 1.813809 1.148038 -0.186508 10 6 0 -0.787494 0.778878 1.416387 11 6 0 -0.787598 -0.779545 1.416073 12 1 0 0.186759 1.184144 1.710879 13 1 0 -1.499700 1.141440 2.170660 14 1 0 0.186651 -1.185063 1.710261 15 1 0 -1.499691 -1.142315 2.170361 16 6 0 -2.110473 0.704298 -0.723566 17 1 0 -2.650784 1.244670 -1.498474 18 6 0 -1.193827 1.364918 0.079696 19 1 0 -1.088811 2.445111 -0.011050 20 6 0 -2.110569 -0.703752 -0.723869 21 1 0 -2.650918 -1.243701 -1.499051 22 6 0 -1.194253 -1.364939 0.079236 23 1 0 -1.089225 -2.445073 -0.012154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093349 1.0139290 0.9497277 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 650.6352361944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000064 0.002083 0.000015 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488665674 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.000088988 -0.000000787 -0.000592888 2 6 -0.000300875 0.000244694 0.000050693 3 6 -0.000260844 -0.000240153 0.000055883 4 1 0.000191632 0.000000936 -0.000108200 5 1 0.000057230 -0.000007441 0.000051393 6 1 0.000043928 0.000005660 0.000039805 7 1 0.000069214 -0.000001839 -0.000028254 8 8 -0.000163915 -0.000157819 0.000207777 9 8 -0.000157919 0.000153750 0.000206380 10 6 -0.000002231 0.000011644 0.000007528 11 6 -0.000000380 -0.000015315 0.000019621 12 1 -0.000010628 0.000089158 0.000079345 13 1 0.000022549 0.000002535 -0.000047529 14 1 -0.000008549 -0.000089466 0.000072550 15 1 0.000023994 -0.000004103 -0.000048447 16 6 -0.000048072 -0.000063673 0.000008424 17 1 0.000015001 -0.000007540 0.000023733 18 6 0.000362436 0.000048856 -0.000021282 19 1 -0.000039767 0.000006936 0.000008247 20 6 -0.000028432 0.000063213 0.000005786 21 1 0.000016932 0.000007174 0.000025769 22 6 0.000337250 -0.000041250 -0.000031520 23 1 -0.000029564 -0.000005171 0.000015186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592888 RMS 0.000131420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318678 RMS 0.000061231 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00368 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02288 0.02363 0.02507 Eigenvalues --- 0.02904 0.03107 0.03305 0.03317 0.03725 Eigenvalues --- 0.04102 0.04285 0.04723 0.05027 0.05274 Eigenvalues --- 0.05284 0.05446 0.05485 0.06209 0.06461 Eigenvalues --- 0.08223 0.08324 0.08866 0.09321 0.11186 Eigenvalues --- 0.11770 0.12151 0.12712 0.15475 0.16215 Eigenvalues --- 0.16904 0.18873 0.22980 0.23903 0.25513 Eigenvalues --- 0.26026 0.27570 0.28221 0.29810 0.30383 Eigenvalues --- 0.30981 0.32069 0.33283 0.33973 0.35161 Eigenvalues --- 0.35184 0.36040 0.36144 0.38796 0.38920 Eigenvalues --- 0.40710 0.40973 0.43205 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.56404 0.56279 -0.17307 0.17278 0.14707 D23 R5 D19 D15 D94 1 -0.14680 -0.13290 -0.11400 0.11372 -0.10529 RFO step: Lambda0=2.342380340D-06 Lambda=-7.79461217D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185576 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07629 0.00007 0.00000 -0.00013 -0.00013 2.07615 R2 2.07509 -0.00006 0.00000 -0.00016 -0.00016 2.07493 R3 2.69276 -0.00032 0.00000 -0.00118 -0.00118 2.69159 R4 2.69272 -0.00032 0.00000 -0.00104 -0.00104 2.69168 R5 2.62452 -0.00015 0.00000 0.00067 0.00067 2.62519 R6 2.03577 -0.00002 0.00000 -0.00003 -0.00003 2.03574 R7 2.63242 -0.00001 0.00000 -0.00039 -0.00039 2.63204 R8 4.37918 0.00023 0.00000 -0.00046 -0.00046 4.37872 R9 2.03573 -0.00002 0.00000 0.00008 0.00008 2.03580 R10 2.63228 -0.00001 0.00000 0.00005 0.00005 2.63233 R11 4.38016 0.00024 0.00000 -0.00427 -0.00427 4.37589 R12 4.42323 0.00003 0.00000 0.01189 0.01189 4.43512 R13 4.42347 0.00003 0.00000 0.01136 0.01136 4.43483 R14 2.94499 -0.00013 0.00000 -0.00043 -0.00043 2.94456 R15 2.07021 0.00002 0.00000 0.00005 0.00005 2.07025 R16 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R17 2.86298 -0.00004 0.00000 0.00017 0.00017 2.86315 R18 2.07022 0.00002 0.00000 0.00001 0.00000 2.07023 R19 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R20 2.86291 -0.00003 0.00000 0.00036 0.00036 2.86327 R21 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R22 2.61977 -0.00007 0.00000 0.00030 0.00030 2.62007 R23 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R24 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R25 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R26 2.61970 -0.00006 0.00000 0.00055 0.00055 2.62024 R27 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 A1 1.91992 0.00011 0.00000 0.00076 0.00077 1.92068 A2 1.91907 -0.00013 0.00000 -0.00103 -0.00103 1.91804 A3 1.91910 -0.00013 0.00000 -0.00115 -0.00115 1.91795 A4 1.91577 -0.00001 0.00000 0.00043 0.00043 1.91620 A5 1.91582 -0.00001 0.00000 0.00031 0.00031 1.91613 A6 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A7 2.21936 0.00003 0.00000 -0.00067 -0.00067 2.21870 A8 1.90241 -0.00001 0.00000 -0.00003 -0.00003 1.90238 A9 1.86442 -0.00002 0.00000 -0.00048 -0.00048 1.86394 A10 1.99481 -0.00001 0.00000 0.00006 0.00006 1.99487 A11 1.54524 -0.00008 0.00000 -0.00101 -0.00101 1.54423 A12 1.86191 0.00011 0.00000 0.00286 0.00286 1.86477 A13 2.21959 0.00003 0.00000 -0.00135 -0.00135 2.21824 A14 1.90258 -0.00002 0.00000 -0.00048 -0.00048 1.90209 A15 1.86418 -0.00001 0.00000 0.00039 0.00039 1.86457 A16 1.99494 -0.00001 0.00000 -0.00036 -0.00036 1.99458 A17 1.54471 -0.00007 0.00000 0.00040 0.00040 1.54511 A18 1.86186 0.00011 0.00000 0.00305 0.00305 1.86491 A19 1.82276 0.00011 0.00000 0.00090 0.00090 1.82366 A20 1.82272 0.00011 0.00000 0.00107 0.00107 1.82379 A21 1.06127 -0.00005 0.00000 -0.00401 -0.00400 1.05727 A22 1.86543 -0.00006 0.00000 0.00004 0.00004 1.86548 A23 1.86547 -0.00006 0.00000 -0.00005 -0.00005 1.86543 A24 1.94986 -0.00001 0.00000 -0.00080 -0.00081 1.94905 A25 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90737 A26 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96757 A27 1.84398 0.00003 0.00000 0.00031 0.00031 1.84429 A28 1.90985 0.00000 0.00000 0.00063 0.00063 1.91048 A29 1.87983 -0.00001 0.00000 -0.00014 -0.00014 1.87970 A30 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A31 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90740 A32 1.96774 0.00000 0.00000 -0.00014 -0.00013 1.96760 A33 1.84393 0.00003 0.00000 0.00042 0.00043 1.84435 A34 1.90990 0.00000 0.00000 0.00057 0.00057 1.91047 A35 1.87988 -0.00001 0.00000 -0.00026 -0.00026 1.87961 A36 2.15475 0.00002 0.00000 0.00107 0.00106 2.15581 A37 2.15470 0.00002 0.00000 0.00110 0.00109 2.15579 A38 2.09928 0.00000 0.00000 0.00002 0.00002 2.09930 A39 2.09017 0.00002 0.00000 0.00027 0.00027 2.09044 A40 2.06769 -0.00002 0.00000 -0.00007 -0.00007 2.06762 A41 1.63429 -0.00006 0.00000 0.00041 0.00041 1.63470 A42 1.72703 0.00007 0.00000 0.00009 0.00009 1.72712 A43 1.73937 -0.00002 0.00000 0.00039 0.00039 1.73976 A44 2.09928 0.00002 0.00000 -0.00012 -0.00013 2.09915 A45 2.01675 -0.00001 0.00000 -0.00030 -0.00030 2.01645 A46 2.08073 -0.00001 0.00000 0.00003 0.00003 2.08076 A47 2.09015 0.00002 0.00000 0.00032 0.00032 2.09047 A48 2.06778 -0.00003 0.00000 -0.00037 -0.00037 2.06742 A49 2.09924 0.00001 0.00000 0.00015 0.00015 2.09939 A50 1.63409 -0.00007 0.00000 0.00121 0.00121 1.63530 A51 1.72682 0.00007 0.00000 0.00085 0.00086 1.72768 A52 1.73920 -0.00001 0.00000 0.00054 0.00054 1.73974 A53 2.09940 0.00002 0.00000 -0.00052 -0.00052 2.09888 A54 2.01683 -0.00001 0.00000 -0.00051 -0.00051 2.01632 A55 2.08078 -0.00001 0.00000 -0.00012 -0.00012 2.08066 D1 2.59178 0.00001 0.00000 0.00181 0.00180 2.59358 D2 -2.59166 -0.00001 0.00000 -0.00207 -0.00207 -2.59373 D3 -1.57955 -0.00002 0.00000 0.00217 0.00217 -1.57739 D4 -0.47981 -0.00003 0.00000 -0.00171 -0.00171 -0.48151 D5 0.47984 0.00003 0.00000 0.00167 0.00166 0.48151 D6 1.57959 0.00001 0.00000 -0.00221 -0.00221 1.57738 D7 1.92786 -0.00007 0.00000 -0.00101 -0.00101 1.92685 D8 -2.24098 -0.00002 0.00000 -0.00044 -0.00044 -2.24143 D9 -0.15946 0.00006 0.00000 0.00057 0.00057 -0.15890 D10 -1.92774 0.00007 0.00000 0.00060 0.00060 -1.92715 D11 2.24105 0.00002 0.00000 0.00018 0.00018 2.24123 D12 0.15956 -0.00006 0.00000 -0.00090 -0.00090 0.15866 D13 -0.00076 0.00001 0.00000 0.00220 0.00220 0.00144 D14 2.50997 -0.00001 0.00000 -0.00156 -0.00156 2.50841 D15 -1.76770 0.00010 0.00000 0.00196 0.00196 -1.76573 D16 -2.51058 0.00001 0.00000 0.00321 0.00321 -2.50737 D17 0.00016 0.00000 0.00000 -0.00055 -0.00055 -0.00039 D18 2.00567 0.00011 0.00000 0.00297 0.00297 2.00864 D19 1.76699 -0.00010 0.00000 0.00014 0.00014 1.76713 D20 -2.00546 -0.00011 0.00000 -0.00362 -0.00362 -2.00908 D21 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D22 -0.09980 0.00005 0.00000 0.00095 0.00095 -0.09885 D23 -2.69876 0.00004 0.00000 0.00210 0.00210 -2.69666 D24 1.90744 0.00008 0.00000 0.00186 0.00186 1.90930 D25 1.13299 0.00003 0.00000 0.00007 0.00007 1.13306 D26 -0.98640 0.00000 0.00000 0.00009 0.00009 -0.98631 D27 -3.11350 0.00000 0.00000 -0.00009 -0.00009 -3.11358 D28 -2.90614 0.00002 0.00000 -0.00111 -0.00111 -2.90726 D29 1.25765 0.00000 0.00000 -0.00109 -0.00109 1.25656 D30 -0.86945 -0.00001 0.00000 -0.00127 -0.00127 -0.87072 D31 -0.89972 0.00000 0.00000 -0.00105 -0.00106 -0.90078 D32 -3.01911 -0.00002 0.00000 -0.00103 -0.00103 -3.02015 D33 1.13697 -0.00003 0.00000 -0.00121 -0.00121 1.13576 D34 0.09955 -0.00005 0.00000 -0.00007 -0.00007 0.09948 D35 2.69934 -0.00005 0.00000 -0.00369 -0.00369 2.69565 D36 -1.90746 -0.00008 0.00000 -0.00187 -0.00187 -1.90933 D37 -1.13315 -0.00002 0.00000 0.00029 0.00029 -1.13286 D38 0.98629 0.00000 0.00000 0.00017 0.00017 0.98646 D39 3.11333 0.00001 0.00000 0.00046 0.00046 3.11379 D40 2.90600 -0.00002 0.00000 0.00150 0.00150 2.90749 D41 -1.25776 0.00000 0.00000 0.00138 0.00138 -1.25637 D42 0.86929 0.00001 0.00000 0.00167 0.00167 0.87096 D43 0.89962 0.00000 0.00000 0.00140 0.00141 0.90102 D44 3.01905 0.00002 0.00000 0.00129 0.00129 3.02034 D45 -1.13709 0.00003 0.00000 0.00157 0.00158 -1.13552 D46 1.27590 0.00002 0.00000 -0.00465 -0.00465 1.27126 D47 -0.44648 -0.00004 0.00000 -0.00471 -0.00471 -0.45119 D48 -1.27611 -0.00002 0.00000 0.00549 0.00549 -1.27062 D49 0.44635 0.00004 0.00000 0.00527 0.00527 0.45162 D50 -0.00015 0.00000 0.00000 0.00072 0.00072 0.00057 D51 2.03389 0.00002 0.00000 0.00093 0.00093 2.03482 D52 -2.15957 0.00001 0.00000 0.00070 0.00070 -2.15887 D53 -2.03425 -0.00002 0.00000 0.00066 0.00066 -2.03359 D54 -0.00022 0.00000 0.00000 0.00087 0.00087 0.00065 D55 2.08951 -0.00001 0.00000 0.00064 0.00064 2.09015 D56 2.15923 -0.00001 0.00000 0.00078 0.00078 2.16002 D57 -2.08992 0.00002 0.00000 0.00099 0.00099 -2.08892 D58 -0.00019 0.00000 0.00000 0.00076 0.00076 0.00058 D59 0.41255 0.00004 0.00000 0.00433 0.00433 0.41687 D60 2.48460 0.00004 0.00000 0.00438 0.00438 2.48898 D61 -1.77915 0.00005 0.00000 0.00469 0.00469 -1.77446 D62 -1.22285 -0.00005 0.00000 0.00021 0.00021 -1.22264 D63 0.56737 0.00000 0.00000 0.00054 0.00054 0.56791 D64 -3.01211 0.00001 0.00000 -0.00039 -0.00039 -3.01250 D65 0.95850 -0.00006 0.00000 -0.00050 -0.00051 0.95799 D66 2.74872 -0.00001 0.00000 -0.00017 -0.00018 2.74855 D67 -0.83077 0.00000 0.00000 -0.00110 -0.00110 -0.83187 D68 2.95495 -0.00003 0.00000 0.00011 0.00011 2.95505 D69 -1.53802 0.00002 0.00000 0.00044 0.00044 -1.53758 D70 1.16568 0.00003 0.00000 -0.00049 -0.00049 1.16519 D71 -0.41227 -0.00004 0.00000 -0.00554 -0.00554 -0.41782 D72 -2.48429 -0.00004 0.00000 -0.00569 -0.00569 -2.48998 D73 1.77942 -0.00005 0.00000 -0.00588 -0.00589 1.77354 D74 1.22290 0.00005 0.00000 -0.00038 -0.00038 1.22252 D75 -0.56698 0.00000 0.00000 -0.00202 -0.00202 -0.56900 D76 3.01188 -0.00001 0.00000 0.00076 0.00075 3.01264 D77 -0.95847 0.00006 0.00000 0.00036 0.00036 -0.95810 D78 -2.74835 0.00001 0.00000 -0.00128 -0.00128 -2.74963 D79 0.83052 0.00001 0.00000 0.00149 0.00149 0.83201 D80 -2.95489 0.00003 0.00000 -0.00029 -0.00029 -2.95519 D81 1.53841 -0.00002 0.00000 -0.00194 -0.00194 1.53648 D82 -1.16591 -0.00002 0.00000 0.00084 0.00084 -1.16507 D83 -1.75891 -0.00003 0.00000 -0.00127 -0.00127 -1.76018 D84 2.78635 0.00000 0.00000 -0.00178 -0.00178 2.78456 D85 0.09849 -0.00001 0.00000 -0.00074 -0.00074 0.09775 D86 1.13893 -0.00002 0.00000 -0.00022 -0.00022 1.13871 D87 -0.59900 0.00001 0.00000 -0.00073 -0.00073 -0.59973 D88 2.99633 0.00000 0.00000 0.00031 0.00031 2.99665 D89 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D90 2.89936 0.00001 0.00000 0.00043 0.00043 2.89979 D91 -2.89909 -0.00001 0.00000 -0.00107 -0.00107 -2.90016 D92 0.00021 0.00000 0.00000 -0.00058 -0.00058 -0.00037 D93 -1.13898 0.00002 0.00000 0.00011 0.00011 -1.13887 D94 0.59861 -0.00001 0.00000 0.00194 0.00194 0.60056 D95 -2.99607 0.00000 0.00000 -0.00103 -0.00103 -2.99710 D96 1.75902 0.00003 0.00000 0.00062 0.00062 1.75964 D97 -2.78658 0.00000 0.00000 0.00246 0.00246 -2.78412 D98 -0.09807 0.00001 0.00000 -0.00052 -0.00052 -0.09859 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009762 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-2.726033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430120 0.000209 0.336827 2 6 0 -0.740404 -0.694705 -0.998430 3 6 0 -0.740039 0.694486 -0.998514 4 1 0 -2.261058 0.000347 1.422393 5 1 0 -0.460780 -1.344972 -1.810505 6 1 0 -0.461138 1.344138 -1.811376 7 1 0 -3.507231 0.000172 0.123648 8 8 0 -1.822717 1.147905 -0.248460 9 8 0 -1.822798 -1.147797 -0.248055 10 6 0 0.729024 -0.778888 1.440159 11 6 0 0.728921 0.779306 1.439754 12 1 0 -0.254218 -1.183462 1.704248 13 1 0 1.417383 -1.141558 2.216164 14 1 0 -0.254218 1.183863 1.704193 15 1 0 1.417722 1.142489 2.215108 16 6 0 2.118821 -0.703924 -0.657151 17 1 0 2.684361 -1.244463 -1.413716 18 6 0 1.177068 -1.364710 0.116666 19 1 0 1.075384 -2.444973 0.022991 20 6 0 2.118574 0.703865 -0.657558 21 1 0 2.683908 1.244191 -1.414418 22 6 0 1.176134 1.364567 0.115659 23 1 0 1.074314 2.444797 0.021692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262954 0.000000 3 C 2.263080 1.389192 0.000000 4 H 1.098652 2.942086 2.942128 0.000000 5 H 3.209182 1.077266 2.212850 3.937323 0.000000 6 H 3.209020 2.212635 1.077301 3.937353 2.689110 7 H 1.098005 3.065493 3.065726 1.799913 3.851133 8 O 1.424326 2.264745 1.392968 2.073833 3.241804 9 O 1.424376 1.392814 2.264854 2.073813 2.082120 10 C 3.435772 2.848338 3.205637 3.090002 3.507550 11 C 3.435546 3.205678 2.847839 3.089830 4.061050 12 H 2.829393 2.789217 3.326805 2.346966 3.524521 13 H 4.431571 3.897350 4.284820 3.932549 4.447801 14 H 2.829360 3.327096 2.789290 2.346812 4.334833 15 H 4.431549 4.284812 3.896665 3.932722 5.091345 16 C 4.709210 2.879535 3.200806 4.899371 2.897500 17 H 5.547209 3.493381 3.957074 5.835258 3.171664 18 C 3.863066 2.317120 3.026419 3.922883 2.529214 19 H 4.285554 2.720997 3.767683 4.366894 2.632776 20 C 4.708986 3.200929 2.878889 4.899215 3.489998 21 H 5.546857 3.957054 3.492644 5.835009 4.092641 22 C 3.862053 3.025709 2.315623 3.922109 3.705563 23 H 4.284434 3.767005 2.719611 4.366005 4.480603 6 7 8 9 10 6 H 0.000000 7 H 3.850876 0.000000 8 O 2.082093 2.072038 0.000000 9 O 3.241578 2.072031 2.295701 0.000000 10 C 4.061553 4.503998 3.615986 3.081876 0.000000 11 C 3.507866 4.503795 3.081686 3.615756 1.558194 12 H 4.334880 3.805441 3.421773 2.504636 1.095531 13 H 5.092013 5.471197 4.670574 4.070772 1.098885 14 H 3.525299 3.805436 2.504863 3.421747 2.211079 15 H 4.447847 5.471221 4.070582 4.670497 2.183241 16 C 3.490412 5.723448 4.374016 3.987573 2.517114 17 H 4.093062 6.499879 5.234023 4.656457 3.490660 18 C 3.706605 4.879099 3.930046 3.029730 1.515113 19 H 4.481424 5.195116 4.624008 3.186784 2.214536 20 C 2.897612 5.723212 3.987268 4.373872 2.920586 21 H 3.171573 6.499495 4.656007 5.233775 4.007871 22 C 2.528743 4.878068 3.028636 3.929103 2.559025 23 H 2.632337 5.193953 3.185546 4.623067 3.538845 11 12 13 14 15 11 C 0.000000 12 H 2.211103 0.000000 13 H 2.183234 1.748732 0.000000 14 H 1.095516 2.367324 2.909286 0.000000 15 H 1.098873 2.909709 2.284047 1.748750 0.000000 16 C 2.920412 3.381934 2.989896 3.843305 3.485778 17 H 4.007703 4.284936 3.846018 4.924771 4.524409 18 C 2.558946 2.145192 2.124957 3.326266 3.278326 19 H 3.538818 2.487143 2.574075 4.214586 4.218111 20 C 2.517051 3.843212 3.486479 3.382071 2.989280 21 H 3.490615 4.924648 4.525153 4.285085 3.845390 22 C 1.515176 3.325955 3.278869 2.145228 2.124939 23 H 2.214511 4.214292 4.218453 2.487119 2.573909 16 17 18 19 20 16 C 0.000000 17 H 1.088306 0.000000 18 C 1.386481 2.151386 0.000000 19 H 2.140702 2.468635 1.089074 0.000000 20 C 1.407789 2.165150 2.401013 3.386233 0.000000 21 H 2.165162 2.488654 3.379519 4.273572 1.088297 22 C 2.400947 3.379464 2.729278 3.811998 1.386573 23 H 3.386187 4.273557 3.812076 4.889770 2.140724 21 22 23 21 H 0.000000 22 C 2.151513 0.000000 23 H 2.468736 1.089079 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 2.403123 0.000440 0.418897 2 6 0 0.758595 0.694062 -0.972281 3 6 0 0.758399 -0.695130 -0.971281 4 1 0 2.198105 0.001129 1.498250 5 1 0 0.506014 1.343650 -1.793706 6 1 0 0.506722 -1.345460 -1.792443 7 1 0 3.486719 0.000467 0.241603 8 8 0 1.815627 -1.147802 -0.185332 9 8 0 1.815420 1.147899 -0.186735 10 6 0 -0.791011 0.779944 1.416102 11 6 0 -0.790708 -0.778250 1.416929 12 1 0 0.182872 1.184867 1.712376 13 1 0 -1.504801 1.143122 2.168534 14 1 0 0.183156 -1.182457 1.714188 15 1 0 -1.504832 -1.140926 2.169268 16 6 0 -2.110386 0.703132 -0.726143 17 1 0 -2.650556 1.242996 -1.501497 18 6 0 -1.194928 1.364662 0.077998 19 1 0 -1.090318 2.444866 -0.013101 20 6 0 -2.109958 -0.704657 -0.725431 21 1 0 -2.649783 -1.245658 -1.500220 22 6 0 -1.193636 -1.364615 0.079176 23 1 0 -1.088622 -2.444903 -0.010507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100530 1.0129536 0.9488536 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 650.5596594314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 0.000334 -0.000093 Ang= 0.06 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) = -500.488668668 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000094637 0.000002022 -0.000003458 2 6 -0.000021418 0.000127933 -0.000021465 3 6 -0.000086797 -0.000132655 -0.000046557 4 1 0.000016820 -0.000000591 0.000010215 5 1 0.000015970 -0.000018095 0.000025032 6 1 0.000029783 0.000017273 0.000038026 7 1 0.000003101 0.000002529 -0.000014976 8 8 0.000019158 0.000070142 -0.000016778 9 8 0.000004949 -0.000067934 -0.000022199 10 6 -0.000005436 -0.000000361 -0.000029295 11 6 -0.000007890 0.000004191 -0.000043385 12 1 0.000005577 0.000011059 0.000044435 13 1 0.000011036 0.000000035 -0.000006834 14 1 0.000000539 -0.000010031 0.000049490 15 1 0.000012999 0.000000695 -0.000006026 16 6 -0.000013766 -0.000049120 -0.000000691 17 1 0.000005566 -0.000003791 0.000008928 18 6 0.000080463 0.000004012 0.000017404 19 1 -0.000022453 0.000004679 -0.000010585 20 6 -0.000050415 0.000055596 0.000010569 21 1 0.000004441 0.000005107 0.000007488 22 6 0.000126649 -0.000015778 0.000027813 23 1 -0.000034239 -0.000006918 -0.000017152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132655 RMS 0.000040147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050912 RMS 0.000013001 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04021 0.00061 0.00105 0.00210 0.00371 Eigenvalues --- 0.00468 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02288 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03309 0.03318 0.03726 Eigenvalues --- 0.04103 0.04284 0.04723 0.05000 0.05274 Eigenvalues --- 0.05287 0.05446 0.05479 0.06161 0.06461 Eigenvalues --- 0.08223 0.08319 0.08874 0.09328 0.11186 Eigenvalues --- 0.11771 0.12151 0.12713 0.15475 0.16190 Eigenvalues --- 0.16904 0.18890 0.23023 0.23904 0.25514 Eigenvalues --- 0.26023 0.27567 0.28222 0.29803 0.30383 Eigenvalues --- 0.30980 0.32067 0.33287 0.33985 0.35161 Eigenvalues --- 0.35184 0.36040 0.36145 0.38796 0.38920 Eigenvalues --- 0.40710 0.40981 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.57235 0.56080 0.17173 -0.16679 -0.14826 D35 R5 D15 D19 D87 1 0.14354 -0.13195 0.12089 -0.11428 0.10663 RFO step: Lambda0=2.223037430D-07 Lambda=-1.29470890D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162064 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 -0.00003 -0.00003 2.07612 R2 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R3 2.69159 0.00003 0.00000 0.00054 0.00054 2.69213 R4 2.69168 0.00004 0.00000 0.00012 0.00012 2.69180 R5 2.62519 -0.00005 0.00000 0.00002 0.00002 2.62521 R6 2.03574 0.00000 0.00000 0.00013 0.00013 2.03587 R7 2.63204 0.00002 0.00000 0.00071 0.00071 2.63274 R8 4.37872 0.00004 0.00000 -0.00754 -0.00754 4.37118 R9 2.03580 -0.00001 0.00000 -0.00017 -0.00017 2.03563 R10 2.63233 0.00001 0.00000 -0.00062 -0.00062 2.63171 R11 4.37589 0.00005 0.00000 0.00461 0.00461 4.38050 R12 4.43512 0.00002 0.00000 0.01125 0.01126 4.44638 R13 4.43483 0.00001 0.00000 0.01103 0.01103 4.44586 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 2.07025 0.00002 0.00000 -0.00004 -0.00005 2.07021 R16 2.07659 0.00000 0.00000 -0.00003 -0.00003 2.07657 R17 2.86315 -0.00001 0.00000 0.00022 0.00022 2.86336 R18 2.07023 0.00002 0.00000 0.00010 0.00010 2.07032 R19 2.07657 0.00000 0.00000 0.00008 0.00008 2.07665 R20 2.86327 -0.00001 0.00000 -0.00033 -0.00033 2.86294 R21 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R22 2.62007 -0.00003 0.00000 0.00054 0.00054 2.62061 R23 2.66034 0.00003 0.00000 -0.00005 -0.00004 2.66029 R24 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R25 2.05658 0.00000 0.00000 0.00003 0.00003 2.05662 R26 2.62024 -0.00005 0.00000 -0.00023 -0.00023 2.62001 R27 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05803 A1 1.92068 0.00002 0.00000 0.00017 0.00017 1.92085 A2 1.91804 -0.00001 0.00000 -0.00031 -0.00031 1.91773 A3 1.91795 -0.00001 0.00000 0.00011 0.00011 1.91806 A4 1.91620 0.00000 0.00000 -0.00017 -0.00017 1.91603 A5 1.91613 0.00000 0.00000 0.00015 0.00015 1.91629 A6 1.87431 0.00000 0.00000 0.00005 0.00005 1.87436 A7 2.21870 0.00001 0.00000 -0.00108 -0.00108 2.21761 A8 1.90238 0.00001 0.00000 -0.00056 -0.00056 1.90183 A9 1.86394 0.00000 0.00000 0.00143 0.00143 1.86537 A10 1.99487 -0.00002 0.00000 -0.00080 -0.00081 1.99406 A11 1.54423 -0.00002 0.00000 0.00151 0.00151 1.54574 A12 1.86477 0.00000 0.00000 0.00101 0.00101 1.86578 A13 2.21824 0.00001 0.00000 0.00097 0.00097 2.21921 A14 1.90209 0.00002 0.00000 0.00079 0.00078 1.90288 A15 1.86457 0.00000 0.00000 -0.00132 -0.00132 1.86325 A16 1.99458 -0.00002 0.00000 0.00051 0.00051 1.99509 A17 1.54511 -0.00002 0.00000 -0.00251 -0.00251 1.54260 A18 1.86491 0.00000 0.00000 0.00029 0.00029 1.86520 A19 1.82366 0.00001 0.00000 -0.00056 -0.00056 1.82310 A20 1.82379 0.00001 0.00000 -0.00109 -0.00109 1.82270 A21 1.05727 -0.00001 0.00000 -0.00313 -0.00313 1.05414 A22 1.86548 -0.00002 0.00000 -0.00007 -0.00007 1.86541 A23 1.86543 -0.00001 0.00000 0.00018 0.00018 1.86561 A24 1.94905 -0.00001 0.00000 -0.00022 -0.00022 1.94883 A25 1.90737 0.00000 0.00000 -0.00004 -0.00004 1.90733 A26 1.96757 0.00000 0.00000 0.00002 0.00002 1.96759 A27 1.84429 0.00000 0.00000 0.00006 0.00006 1.84435 A28 1.91048 0.00001 0.00000 0.00065 0.00066 1.91114 A29 1.87970 -0.00001 0.00000 -0.00049 -0.00049 1.87921 A30 1.94903 -0.00001 0.00000 -0.00014 -0.00015 1.94888 A31 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90727 A32 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A33 1.84435 0.00000 0.00000 -0.00023 -0.00023 1.84412 A34 1.91047 0.00001 0.00000 0.00068 0.00069 1.91116 A35 1.87961 -0.00001 0.00000 -0.00006 -0.00006 1.87955 A36 2.15581 0.00001 0.00000 0.00002 0.00001 2.15582 A37 2.15579 0.00001 0.00000 0.00067 0.00067 2.15647 A38 2.09930 0.00000 0.00000 0.00024 0.00024 2.09954 A39 2.09044 0.00001 0.00000 0.00015 0.00015 2.09059 A40 2.06762 -0.00001 0.00000 -0.00056 -0.00056 2.06706 A41 1.63470 0.00000 0.00000 0.00219 0.00219 1.63690 A42 1.72712 0.00000 0.00000 0.00116 0.00116 1.72828 A43 1.73976 -0.00001 0.00000 -0.00036 -0.00036 1.73939 A44 2.09915 0.00000 0.00000 -0.00097 -0.00097 2.09818 A45 2.01645 0.00000 0.00000 -0.00027 -0.00027 2.01618 A46 2.08076 0.00000 0.00000 -0.00009 -0.00009 2.08067 A47 2.09047 0.00000 0.00000 0.00001 0.00001 2.09048 A48 2.06742 0.00000 0.00000 0.00035 0.00035 2.06777 A49 2.09939 -0.00001 0.00000 -0.00016 -0.00016 2.09923 A50 1.63530 0.00000 0.00000 -0.00042 -0.00042 1.63488 A51 1.72768 0.00000 0.00000 -0.00129 -0.00129 1.72639 A52 1.73974 -0.00001 0.00000 -0.00052 -0.00052 1.73923 A53 2.09888 0.00001 0.00000 0.00030 0.00029 2.09918 A54 2.01632 0.00000 0.00000 0.00032 0.00032 2.01664 A55 2.08066 0.00000 0.00000 0.00038 0.00038 2.08104 D1 2.59358 0.00001 0.00000 0.00203 0.00202 2.59560 D2 -2.59373 0.00000 0.00000 -0.00150 -0.00150 -2.59523 D3 -1.57739 0.00001 0.00000 0.00172 0.00172 -1.57567 D4 -0.48151 0.00001 0.00000 -0.00181 -0.00181 -0.48332 D5 0.48151 0.00000 0.00000 0.00166 0.00166 0.48317 D6 1.57738 -0.00001 0.00000 -0.00187 -0.00187 1.57552 D7 1.92685 -0.00002 0.00000 0.00258 0.00258 1.92943 D8 -2.24143 0.00001 0.00000 0.00248 0.00248 -2.23895 D9 -0.15890 0.00001 0.00000 0.00260 0.00260 -0.15630 D10 -1.92715 0.00002 0.00000 -0.00126 -0.00126 -1.92841 D11 2.24123 0.00000 0.00000 -0.00164 -0.00164 2.23960 D12 0.15866 0.00000 0.00000 -0.00154 -0.00154 0.15711 D13 0.00144 -0.00001 0.00000 -0.00661 -0.00661 -0.00517 D14 2.50841 0.00001 0.00000 -0.00264 -0.00263 2.50578 D15 -1.76573 0.00002 0.00000 -0.00260 -0.00260 -1.76833 D16 -2.50737 -0.00002 0.00000 -0.00225 -0.00225 -2.50962 D17 -0.00039 0.00000 0.00000 0.00172 0.00172 0.00133 D18 2.00864 0.00001 0.00000 0.00176 0.00175 2.01040 D19 1.76713 -0.00002 0.00000 -0.00391 -0.00391 1.76322 D20 -2.00908 0.00000 0.00000 0.00007 0.00007 -2.00901 D21 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00006 D22 -0.09885 0.00000 0.00000 -0.00009 -0.00009 -0.09894 D23 -2.69666 -0.00002 0.00000 0.00378 0.00378 -2.69288 D24 1.90930 0.00001 0.00000 0.00183 0.00183 1.91113 D25 1.13306 0.00000 0.00000 -0.00066 -0.00066 1.13240 D26 -0.98631 0.00000 0.00000 -0.00036 -0.00036 -0.98667 D27 -3.11358 0.00000 0.00000 -0.00050 -0.00050 -3.11409 D28 -2.90726 0.00000 0.00000 -0.00097 -0.00097 -2.90822 D29 1.25656 0.00000 0.00000 -0.00066 -0.00066 1.25590 D30 -0.87072 0.00001 0.00000 -0.00081 -0.00081 -0.87152 D31 -0.90078 -0.00002 0.00000 -0.00121 -0.00121 -0.90199 D32 -3.02015 -0.00002 0.00000 -0.00091 -0.00091 -3.02106 D33 1.13576 -0.00002 0.00000 -0.00106 -0.00106 1.13470 D34 0.09948 -0.00001 0.00000 -0.00266 -0.00266 0.09682 D35 2.69565 0.00002 0.00000 0.00092 0.00092 2.69656 D36 -1.90933 -0.00001 0.00000 -0.00166 -0.00166 -1.91099 D37 -1.13286 0.00000 0.00000 -0.00010 -0.00010 -1.13296 D38 0.98646 0.00000 0.00000 -0.00011 -0.00011 0.98635 D39 3.11379 0.00000 0.00000 -0.00025 -0.00025 3.11354 D40 2.90749 -0.00001 0.00000 0.00006 0.00006 2.90756 D41 -1.25637 0.00000 0.00000 0.00005 0.00005 -1.25633 D42 0.87096 -0.00001 0.00000 -0.00009 -0.00009 0.87087 D43 0.90102 0.00002 0.00000 0.00030 0.00030 0.90132 D44 3.02034 0.00002 0.00000 0.00029 0.00029 3.02063 D45 -1.13552 0.00002 0.00000 0.00015 0.00015 -1.13536 D46 1.27126 -0.00001 0.00000 -0.00630 -0.00630 1.26495 D47 -0.45119 -0.00001 0.00000 -0.00479 -0.00479 -0.45597 D48 -1.27062 0.00001 0.00000 0.00355 0.00355 -1.26707 D49 0.45162 0.00001 0.00000 0.00293 0.00293 0.45455 D50 0.00057 0.00000 0.00000 -0.00273 -0.00273 -0.00216 D51 2.03482 0.00000 0.00000 -0.00318 -0.00318 2.03163 D52 -2.15887 -0.00001 0.00000 -0.00343 -0.00343 -2.16230 D53 -2.03359 0.00000 0.00000 -0.00264 -0.00264 -2.03624 D54 0.00065 0.00000 0.00000 -0.00310 -0.00310 -0.00245 D55 2.09015 -0.00001 0.00000 -0.00334 -0.00334 2.08681 D56 2.16002 0.00001 0.00000 -0.00201 -0.00201 2.15800 D57 -2.08892 0.00001 0.00000 -0.00247 -0.00247 -2.09139 D58 0.00058 0.00000 0.00000 -0.00271 -0.00271 -0.00214 D59 0.41687 0.00001 0.00000 0.00599 0.00599 0.42286 D60 2.48898 0.00001 0.00000 0.00586 0.00586 2.49484 D61 -1.77446 0.00001 0.00000 0.00564 0.00564 -1.76883 D62 -1.22264 0.00000 0.00000 0.00089 0.00089 -1.22175 D63 0.56791 0.00000 0.00000 0.00341 0.00341 0.57132 D64 -3.01250 0.00001 0.00000 0.00024 0.00024 -3.01226 D65 0.95799 0.00000 0.00000 0.00112 0.00112 0.95911 D66 2.74855 0.00000 0.00000 0.00364 0.00363 2.75218 D67 -0.83187 0.00001 0.00000 0.00047 0.00047 -0.83140 D68 2.95505 0.00000 0.00000 0.00126 0.00126 2.95631 D69 -1.53758 0.00000 0.00000 0.00378 0.00378 -1.53380 D70 1.16519 0.00001 0.00000 0.00061 0.00061 1.16581 D71 -0.41782 -0.00001 0.00000 -0.00181 -0.00181 -0.41963 D72 -2.48998 -0.00001 0.00000 -0.00144 -0.00144 -2.49141 D73 1.77354 -0.00001 0.00000 -0.00157 -0.00157 1.77197 D74 1.22252 0.00000 0.00000 -0.00004 -0.00004 1.22248 D75 -0.56900 0.00000 0.00000 0.00167 0.00167 -0.56733 D76 3.01264 -0.00001 0.00000 -0.00077 -0.00077 3.01186 D77 -0.95810 0.00000 0.00000 -0.00028 -0.00028 -0.95838 D78 -2.74963 0.00000 0.00000 0.00143 0.00143 -2.74819 D79 0.83201 -0.00001 0.00000 -0.00101 -0.00101 0.83100 D80 -2.95519 0.00000 0.00000 -0.00032 -0.00032 -2.95550 D81 1.53648 0.00000 0.00000 0.00139 0.00139 1.53787 D82 -1.16507 -0.00001 0.00000 -0.00106 -0.00106 -1.16612 D83 -1.76018 0.00000 0.00000 0.00106 0.00106 -1.75912 D84 2.78456 0.00000 0.00000 -0.00201 -0.00201 2.78255 D85 0.09775 -0.00001 0.00000 0.00132 0.00132 0.09908 D86 1.13871 0.00000 0.00000 0.00029 0.00029 1.13900 D87 -0.59973 0.00000 0.00000 -0.00278 -0.00278 -0.60251 D88 2.99665 -0.00001 0.00000 0.00055 0.00055 2.99720 D89 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D90 2.89979 0.00000 0.00000 0.00091 0.00092 2.90070 D91 -2.90016 0.00000 0.00000 0.00078 0.00078 -2.89938 D92 -0.00037 0.00000 0.00000 0.00167 0.00167 0.00129 D93 -1.13887 0.00000 0.00000 0.00024 0.00024 -1.13862 D94 0.60056 0.00000 0.00000 -0.00097 -0.00097 0.59958 D95 -2.99710 0.00001 0.00000 0.00155 0.00155 -2.99555 D96 1.75964 0.00000 0.00000 0.00117 0.00117 1.76081 D97 -2.78412 0.00000 0.00000 -0.00005 -0.00005 -2.78417 D98 -0.09859 0.00001 0.00000 0.00247 0.00247 -0.09612 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008954 0.001800 NO RMS Displacement 0.001621 0.001200 NO Predicted change in Energy=-5.362144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432070 -0.000618 0.335296 2 6 0 -0.739339 -0.695289 -0.997117 3 6 0 -0.740770 0.693912 -0.998220 4 1 0 -2.265796 0.000055 1.421275 5 1 0 -0.460942 -1.344904 -1.810226 6 1 0 -0.459883 1.344105 -1.809843 7 1 0 -3.508606 -0.000833 0.119169 8 8 0 -1.823329 1.147407 -0.248649 9 8 0 -1.822776 -1.148619 -0.247697 10 6 0 0.730368 -0.778325 1.440621 11 6 0 0.730243 0.779830 1.440465 12 1 0 -0.252059 -1.182718 1.707905 13 1 0 1.421222 -1.141060 2.214354 14 1 0 -0.252854 1.184199 1.705556 15 1 0 1.419186 1.142778 2.215861 16 6 0 2.118037 -0.704027 -0.657698 17 1 0 2.683069 -1.244761 -1.414472 18 6 0 1.175028 -1.364006 0.115794 19 1 0 1.072780 -2.444247 0.022417 20 6 0 2.118547 0.703739 -0.657663 21 1 0 2.684002 1.244013 -1.414494 22 6 0 1.177593 1.365071 0.116607 23 1 0 1.075240 2.445182 0.022079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263455 0.000000 3 C 2.262992 1.389202 0.000000 4 H 1.098635 2.943161 2.942975 0.000000 5 H 3.208693 1.077335 2.212335 3.938148 0.000000 6 H 3.209272 2.213085 1.077210 3.938009 2.689010 7 H 1.098017 3.065486 3.064661 1.800016 3.849331 8 O 1.424612 2.265119 1.392641 2.073847 3.241332 9 O 1.424439 1.393188 2.264717 2.073931 2.081974 10 C 3.439125 2.847718 3.206193 3.095682 3.508310 11 C 3.439581 3.205846 2.849289 3.095911 4.062070 12 H 2.834407 2.791446 3.329218 2.352923 3.528056 13 H 4.436138 3.896188 4.285086 3.940205 4.447622 14 H 2.833794 3.327700 2.790851 2.352647 4.335942 15 H 4.435770 4.284967 3.898360 3.939070 5.092428 16 C 4.710020 2.877478 3.200463 4.902637 2.896581 17 H 5.547452 3.491272 3.956563 5.838004 3.170404 18 C 3.862404 2.313127 3.024291 3.924821 2.527117 19 H 4.284062 2.716999 3.765462 4.367781 2.630483 20 C 4.710647 3.200003 2.879543 4.903021 3.489857 21 H 5.548429 3.956559 3.493559 5.838623 4.092648 22 C 3.865566 3.026564 2.318062 3.927131 3.706946 23 H 4.287338 3.767495 2.721369 4.370231 4.481289 6 7 8 9 10 6 H 0.000000 7 H 3.850280 0.000000 8 O 2.082066 2.072174 0.000000 9 O 3.242137 2.072204 2.296026 0.000000 10 C 4.060410 4.507730 3.617104 3.083193 0.000000 11 C 3.507037 4.508115 3.083658 3.617556 1.558155 12 H 4.336194 3.811303 3.424394 2.508524 1.095507 13 H 5.090065 5.476598 4.672320 4.072502 1.098871 14 H 3.525119 3.810623 2.507322 3.423726 2.210977 15 H 4.447216 5.476048 4.072804 4.672252 2.183141 16 C 3.488260 5.723383 4.373727 3.986950 2.516761 17 H 4.091051 6.498943 5.233472 4.655453 3.490295 18 C 3.703361 4.877980 3.928124 3.027433 1.515227 19 H 4.478599 5.193143 4.621786 3.183686 2.214463 20 C 2.895840 5.724049 3.987796 4.374166 2.919992 21 H 3.170226 6.500012 4.656668 5.234228 4.007271 22 C 2.528434 4.881206 3.030895 3.931103 2.558744 23 H 2.631523 5.196543 3.187352 4.624574 3.538672 11 12 13 14 15 11 C 0.000000 12 H 2.210890 0.000000 13 H 2.183157 1.748741 0.000000 14 H 1.095567 2.366919 2.910023 0.000000 15 H 1.098914 2.908438 2.283839 1.748669 0.000000 16 C 2.920632 3.382687 2.987513 3.843369 3.486605 17 H 4.007888 4.285798 3.843357 4.924842 4.525158 18 C 2.559027 2.145754 2.124682 3.325589 3.279308 19 H 3.538766 2.487473 2.573771 4.213774 4.218760 20 C 2.517006 3.843748 3.483968 3.382187 2.989816 21 H 3.490477 4.925327 4.522359 4.285255 3.845710 22 C 1.515001 3.326765 3.277284 2.145613 2.124770 23 H 2.214552 4.214901 4.217453 2.487570 2.574342 16 17 18 19 20 16 C 0.000000 17 H 1.088284 0.000000 18 C 1.386769 2.151772 0.000000 19 H 2.140908 2.469099 1.089079 0.000000 20 C 1.407766 2.165201 2.400840 3.386141 0.000000 21 H 2.165159 2.488773 3.379430 4.273641 1.088314 22 C 2.401072 3.379627 2.729079 3.811924 1.386451 23 H 3.386302 4.273695 3.811648 4.889430 2.140832 21 22 23 21 H 0.000000 22 C 2.151323 0.000000 23 H 2.468738 1.089060 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 2.404900 -0.001352 0.418250 2 6 0 0.758218 0.696297 -0.969176 3 6 0 0.758959 -0.692901 -0.972351 4 1 0 2.202262 -0.003568 1.498033 5 1 0 0.507615 1.347298 -1.790180 6 1 0 0.505138 -1.341708 -1.793937 7 1 0 3.488086 -0.001429 0.238385 8 8 0 1.815506 -1.148147 -0.187553 9 8 0 1.816122 1.147876 -0.183116 10 6 0 -0.792455 0.776501 1.417973 11 6 0 -0.793139 -0.781652 1.415443 12 1 0 0.180656 1.179927 1.718703 13 1 0 -1.508705 1.138465 2.168631 14 1 0 0.180292 -1.186985 1.712770 15 1 0 -1.507915 -1.145373 2.166719 16 6 0 -2.108937 0.706163 -0.725859 17 1 0 -2.647962 1.248361 -1.500349 18 6 0 -1.192082 1.364434 0.079861 19 1 0 -1.086192 2.444756 -0.008382 20 6 0 -2.110183 -0.701601 -0.727990 21 1 0 -2.650194 -1.240408 -1.504201 22 6 0 -1.196100 -1.364639 0.076422 23 1 0 -1.091195 -2.444665 -0.016265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100781 1.0126139 0.9485447 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 650.5114124178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001183 0.000199 0.000279 Ang= -0.14 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) = -500.488668602 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000042759 -0.000008488 -0.000037715 2 6 -0.000126076 -0.000009781 -0.000030805 3 6 0.000114624 0.000027900 0.000049236 4 1 0.000018326 -0.000000615 0.000008110 5 1 0.000028607 -0.000005352 0.000027652 6 1 -0.000028502 0.000006436 -0.000022976 7 1 0.000000305 -0.000008937 -0.000005685 8 8 -0.000036555 -0.000055267 0.000004037 9 8 0.000013857 0.000045881 0.000023848 10 6 0.000003243 -0.000011413 -0.000016635 11 6 0.000007767 -0.000001081 0.000037924 12 1 -0.000025675 -0.000008642 -0.000004634 13 1 -0.000001015 0.000001389 0.000003352 14 1 -0.000001258 0.000005959 -0.000022080 15 1 -0.000005778 -0.000004782 -0.000000957 16 6 -0.000067920 -0.000001984 0.000013213 17 1 -0.000003022 -0.000001649 -0.000003991 18 6 0.000080126 0.000029727 0.000025337 19 1 -0.000023068 0.000004544 -0.000019563 20 6 0.000068879 -0.000019819 -0.000022794 21 1 0.000002593 -0.000002972 0.000002383 22 6 -0.000085073 0.000014955 -0.000014528 23 1 0.000022857 0.000003991 0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126076 RMS 0.000033685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050272 RMS 0.000010297 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03914 0.00071 0.00122 0.00215 0.00383 Eigenvalues --- 0.00511 0.01368 0.01413 0.01472 0.01492 Eigenvalues --- 0.01794 0.01981 0.02292 0.02353 0.02514 Eigenvalues --- 0.02901 0.03110 0.03312 0.03324 0.03727 Eigenvalues --- 0.04110 0.04285 0.04724 0.04996 0.05274 Eigenvalues --- 0.05287 0.05446 0.05466 0.06151 0.06461 Eigenvalues --- 0.08223 0.08327 0.08875 0.09335 0.11187 Eigenvalues --- 0.11771 0.12153 0.12715 0.15479 0.16196 Eigenvalues --- 0.16905 0.18889 0.23007 0.23907 0.25520 Eigenvalues --- 0.26022 0.27565 0.28224 0.29805 0.30384 Eigenvalues --- 0.30980 0.32069 0.33288 0.33983 0.35161 Eigenvalues --- 0.35184 0.36041 0.36145 0.38798 0.38920 Eigenvalues --- 0.40722 0.40980 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.57199 -0.55821 -0.17397 0.16862 0.15048 D35 R5 D15 D19 D87 1 -0.14519 0.13133 -0.11989 0.11293 -0.10762 RFO step: Lambda0=2.740232177D-09 Lambda=-9.23592162D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082659 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07612 0.00000 0.00000 0.00003 0.00003 2.07615 R2 2.07495 0.00000 0.00000 0.00000 0.00000 2.07496 R3 2.69213 -0.00003 0.00000 -0.00030 -0.00030 2.69183 R4 2.69180 -0.00005 0.00000 0.00013 0.00013 2.69193 R5 2.62521 0.00000 0.00000 0.00002 0.00002 2.62523 R6 2.03587 -0.00001 0.00000 -0.00017 -0.00017 2.03570 R7 2.63274 -0.00003 0.00000 -0.00074 -0.00074 2.63200 R8 4.37118 0.00000 0.00000 0.00611 0.00611 4.37729 R9 2.03563 0.00001 0.00000 0.00016 0.00016 2.03579 R10 2.63171 0.00000 0.00000 0.00070 0.00070 2.63241 R11 4.38050 -0.00002 0.00000 -0.00645 -0.00645 4.37405 R12 4.44638 -0.00002 0.00000 -0.00019 -0.00019 4.44619 R13 4.44586 0.00000 0.00000 -0.00030 -0.00030 4.44556 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R15 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R16 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R17 2.86336 -0.00002 0.00000 -0.00030 -0.00030 2.86307 R18 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R19 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R20 2.86294 0.00001 0.00000 0.00029 0.00029 2.86323 R21 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R22 2.62061 -0.00004 0.00000 -0.00041 -0.00041 2.62020 R23 2.66029 -0.00001 0.00000 -0.00003 -0.00002 2.66027 R24 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05804 R25 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 R26 2.62001 0.00005 0.00000 0.00044 0.00044 2.62045 R27 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 A1 1.92085 0.00000 0.00000 0.00002 0.00002 1.92088 A2 1.91773 0.00000 0.00000 0.00023 0.00023 1.91795 A3 1.91806 0.00000 0.00000 -0.00023 -0.00023 1.91782 A4 1.91603 0.00000 0.00000 0.00016 0.00016 1.91619 A5 1.91629 -0.00001 0.00000 -0.00019 -0.00019 1.91610 A6 1.87436 0.00001 0.00000 0.00000 0.00000 1.87436 A7 2.21761 0.00001 0.00000 0.00118 0.00118 2.21879 A8 1.90183 0.00001 0.00000 0.00072 0.00072 1.90254 A9 1.86537 -0.00001 0.00000 -0.00146 -0.00146 1.86391 A10 1.99406 0.00000 0.00000 0.00068 0.00068 1.99474 A11 1.54574 -0.00001 0.00000 -0.00225 -0.00225 1.54349 A12 1.86578 0.00000 0.00000 -0.00038 -0.00038 1.86540 A13 2.21921 0.00000 0.00000 -0.00099 -0.00100 2.21821 A14 1.90288 -0.00003 0.00000 -0.00077 -0.00077 1.90210 A15 1.86325 0.00001 0.00000 0.00146 0.00146 1.86470 A16 1.99509 0.00001 0.00000 -0.00074 -0.00074 1.99435 A17 1.54260 0.00000 0.00000 0.00210 0.00210 1.54469 A18 1.86520 0.00002 0.00000 0.00047 0.00047 1.86567 A19 1.82310 0.00000 0.00000 -0.00013 -0.00013 1.82297 A20 1.82270 0.00000 0.00000 0.00026 0.00026 1.82295 A21 1.05414 0.00001 0.00000 0.00011 0.00011 1.05425 A22 1.86541 0.00001 0.00000 0.00016 0.00016 1.86557 A23 1.86561 0.00000 0.00000 -0.00013 -0.00013 1.86548 A24 1.94883 0.00000 0.00000 0.00006 0.00006 1.94889 A25 1.90733 0.00000 0.00000 -0.00008 -0.00008 1.90725 A26 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96751 A27 1.84435 0.00000 0.00000 -0.00015 -0.00015 1.84420 A28 1.91114 0.00000 0.00000 0.00004 0.00004 1.91118 A29 1.87921 0.00000 0.00000 0.00021 0.00021 1.87942 A30 1.94888 0.00000 0.00000 0.00001 0.00001 1.94889 A31 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A32 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A33 1.84412 0.00000 0.00000 0.00016 0.00016 1.84428 A34 1.91116 -0.00001 0.00000 -0.00007 -0.00007 1.91108 A35 1.87955 0.00000 0.00000 -0.00016 -0.00016 1.87939 A36 2.15582 0.00000 0.00000 0.00017 0.00017 2.15599 A37 2.15647 -0.00001 0.00000 -0.00033 -0.00033 2.15613 A38 2.09954 -0.00001 0.00000 -0.00021 -0.00021 2.09933 A39 2.09059 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A40 2.06706 0.00002 0.00000 0.00047 0.00047 2.06753 A41 1.63690 0.00000 0.00000 -0.00128 -0.00127 1.63562 A42 1.72828 0.00000 0.00000 -0.00129 -0.00129 1.72699 A43 1.73939 -0.00001 0.00000 -0.00028 -0.00028 1.73911 A44 2.09818 0.00001 0.00000 0.00068 0.00068 2.09886 A45 2.01618 0.00000 0.00000 0.00034 0.00034 2.01652 A46 2.08067 0.00000 0.00000 0.00025 0.00025 2.08092 A47 2.09048 0.00001 0.00000 0.00009 0.00009 2.09057 A48 2.06777 -0.00002 0.00000 -0.00050 -0.00050 2.06727 A49 2.09923 0.00001 0.00000 0.00021 0.00021 2.09944 A50 1.63488 0.00000 0.00000 0.00132 0.00132 1.63620 A51 1.72639 0.00000 0.00000 0.00127 0.00127 1.72767 A52 1.73923 0.00001 0.00000 0.00008 0.00008 1.73931 A53 2.09918 0.00000 0.00000 -0.00061 -0.00061 2.09857 A54 2.01664 0.00000 0.00000 -0.00029 -0.00029 2.01635 A55 2.08104 0.00000 0.00000 -0.00028 -0.00028 2.08076 D1 2.59560 -0.00001 0.00000 -0.00034 -0.00034 2.59527 D2 -2.59523 -0.00001 0.00000 -0.00021 -0.00021 -2.59544 D3 -1.57567 -0.00001 0.00000 0.00002 0.00002 -1.57564 D4 -0.48332 -0.00001 0.00000 0.00016 0.00016 -0.48316 D5 0.48317 0.00000 0.00000 0.00003 0.00003 0.48319 D6 1.57552 0.00000 0.00000 0.00016 0.00016 1.57567 D7 1.92943 0.00000 0.00000 -0.00083 -0.00083 1.92860 D8 -2.23895 0.00000 0.00000 -0.00055 -0.00055 -2.23950 D9 -0.15630 0.00000 0.00000 -0.00068 -0.00068 -0.15698 D10 -1.92841 -0.00001 0.00000 -0.00061 -0.00060 -1.92901 D11 2.23960 -0.00001 0.00000 -0.00037 -0.00037 2.23923 D12 0.15711 -0.00001 0.00000 -0.00046 -0.00046 0.15665 D13 -0.00517 0.00003 0.00000 0.00714 0.00714 0.00197 D14 2.50578 0.00000 0.00000 0.00266 0.00266 2.50844 D15 -1.76833 0.00002 0.00000 0.00358 0.00358 -1.76475 D16 -2.50962 0.00001 0.00000 0.00262 0.00262 -2.50700 D17 0.00133 -0.00002 0.00000 -0.00186 -0.00186 -0.00053 D18 2.01040 -0.00001 0.00000 -0.00094 -0.00094 2.00946 D19 1.76322 0.00001 0.00000 0.00347 0.00347 1.76669 D20 -2.00901 -0.00002 0.00000 -0.00101 -0.00101 -2.01002 D21 0.00006 -0.00001 0.00000 -0.00009 -0.00009 -0.00003 D22 -0.09894 0.00001 0.00000 0.00142 0.00142 -0.09752 D23 -2.69288 -0.00001 0.00000 -0.00266 -0.00266 -2.69555 D24 1.91113 0.00001 0.00000 -0.00013 -0.00013 1.91101 D25 1.13240 0.00001 0.00000 0.00037 0.00037 1.13277 D26 -0.98667 0.00000 0.00000 0.00019 0.00019 -0.98648 D27 -3.11409 0.00001 0.00000 0.00039 0.00039 -3.11370 D28 -2.90822 0.00001 0.00000 0.00050 0.00051 -2.90772 D29 1.25590 0.00000 0.00000 0.00032 0.00032 1.25622 D30 -0.87152 0.00001 0.00000 0.00052 0.00052 -0.87100 D31 -0.90199 0.00001 0.00000 0.00045 0.00045 -0.90154 D32 -3.02106 0.00000 0.00000 0.00027 0.00027 -3.02080 D33 1.13470 0.00000 0.00000 0.00047 0.00047 1.13517 D34 0.09682 0.00001 0.00000 0.00156 0.00156 0.09837 D35 2.69656 -0.00001 0.00000 -0.00239 -0.00239 2.69417 D36 -1.91099 0.00001 0.00000 -0.00001 -0.00001 -1.91100 D37 -1.13296 0.00001 0.00000 0.00034 0.00034 -1.13261 D38 0.98635 0.00000 0.00000 0.00023 0.00023 0.98658 D39 3.11354 0.00001 0.00000 0.00034 0.00034 3.11388 D40 2.90756 0.00000 0.00000 0.00034 0.00034 2.90790 D41 -1.25633 0.00000 0.00000 0.00023 0.00023 -1.25609 D42 0.87087 0.00000 0.00000 0.00034 0.00034 0.87120 D43 0.90132 -0.00001 0.00000 0.00040 0.00040 0.90172 D44 3.02063 -0.00001 0.00000 0.00028 0.00028 3.02091 D45 -1.13536 -0.00001 0.00000 0.00039 0.00039 -1.13497 D46 1.26495 0.00001 0.00000 0.00129 0.00129 1.26624 D47 -0.45597 0.00000 0.00000 0.00090 0.00090 -0.45507 D48 -1.26707 0.00000 0.00000 0.00113 0.00113 -1.26594 D49 0.45455 0.00000 0.00000 0.00086 0.00086 0.45541 D50 -0.00216 0.00000 0.00000 0.00254 0.00254 0.00038 D51 2.03163 0.00000 0.00000 0.00275 0.00275 2.03439 D52 -2.16230 0.00000 0.00000 0.00259 0.00259 -2.15971 D53 -2.03624 0.00000 0.00000 0.00273 0.00273 -2.03351 D54 -0.00245 0.00000 0.00000 0.00294 0.00294 0.00050 D55 2.08681 0.00000 0.00000 0.00278 0.00278 2.08959 D56 2.15800 -0.00001 0.00000 0.00257 0.00257 2.16058 D57 -2.09139 0.00000 0.00000 0.00279 0.00279 -2.08860 D58 -0.00214 0.00000 0.00000 0.00263 0.00263 0.00049 D59 0.42286 0.00000 0.00000 -0.00200 -0.00200 0.42086 D60 2.49484 0.00000 0.00000 -0.00215 -0.00215 2.49268 D61 -1.76883 0.00000 0.00000 -0.00196 -0.00196 -1.77079 D62 -1.22175 0.00000 0.00000 -0.00034 -0.00034 -1.22209 D63 0.57132 0.00000 0.00000 -0.00250 -0.00250 0.56883 D64 -3.01226 0.00001 0.00000 0.00056 0.00056 -3.01169 D65 0.95911 0.00000 0.00000 -0.00028 -0.00029 0.95882 D66 2.75218 0.00000 0.00000 -0.00244 -0.00245 2.74974 D67 -0.83140 0.00001 0.00000 0.00061 0.00061 -0.83078 D68 2.95631 0.00000 0.00000 -0.00032 -0.00032 2.95599 D69 -1.53380 0.00000 0.00000 -0.00248 -0.00248 -1.53628 D70 1.16581 0.00001 0.00000 0.00057 0.00058 1.16638 D71 -0.41963 0.00001 0.00000 -0.00195 -0.00195 -0.42158 D72 -2.49141 0.00001 0.00000 -0.00208 -0.00208 -2.49349 D73 1.77197 0.00000 0.00000 -0.00194 -0.00194 1.77003 D74 1.22248 0.00000 0.00000 -0.00034 -0.00034 1.22214 D75 -0.56733 0.00000 0.00000 -0.00252 -0.00252 -0.56985 D76 3.01186 0.00001 0.00000 0.00036 0.00036 3.01222 D77 -0.95838 0.00000 0.00000 -0.00033 -0.00033 -0.95871 D78 -2.74819 0.00000 0.00000 -0.00251 -0.00251 -2.75071 D79 0.83100 0.00001 0.00000 0.00037 0.00037 0.83137 D80 -2.95550 0.00000 0.00000 -0.00039 -0.00039 -2.95590 D81 1.53787 0.00000 0.00000 -0.00258 -0.00258 1.53529 D82 -1.16612 0.00001 0.00000 0.00031 0.00031 -1.16582 D83 -1.75912 0.00001 0.00000 -0.00107 -0.00107 -1.76019 D84 2.78255 0.00000 0.00000 0.00106 0.00106 2.78361 D85 0.09908 -0.00001 0.00000 -0.00213 -0.00213 0.09694 D86 1.13900 0.00001 0.00000 -0.00017 -0.00017 1.13883 D87 -0.60251 0.00001 0.00000 0.00196 0.00196 -0.60055 D88 2.99720 0.00000 0.00000 -0.00124 -0.00124 2.99597 D89 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D90 2.90070 -0.00001 0.00000 -0.00096 -0.00096 2.89974 D91 -2.89938 -0.00001 0.00000 -0.00095 -0.00095 -2.90034 D92 0.00129 -0.00001 0.00000 -0.00184 -0.00184 -0.00054 D93 -1.13862 0.00001 0.00000 -0.00020 -0.00020 -1.13882 D94 0.59958 0.00000 0.00000 0.00199 0.00199 0.60158 D95 -2.99555 0.00000 0.00000 -0.00100 -0.00100 -2.99656 D96 1.76081 0.00000 0.00000 -0.00110 -0.00110 1.75971 D97 -2.78417 0.00000 0.00000 0.00109 0.00109 -2.78308 D98 -0.09612 -0.00001 0.00000 -0.00191 -0.00191 -0.09803 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003404 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-4.604247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431996 0.000210 0.335284 2 6 0 -0.740242 -0.694667 -0.997644 3 6 0 -0.739763 0.694546 -0.997655 4 1 0 -2.265649 0.000304 1.421267 5 1 0 -0.460053 -1.344985 -1.809456 6 1 0 -0.460590 1.344188 -1.810424 7 1 0 -3.508545 0.000154 0.119201 8 8 0 -1.823006 1.148044 -0.248389 9 8 0 -1.823069 -1.147912 -0.248020 10 6 0 0.730368 -0.778881 1.440774 11 6 0 0.730176 0.779288 1.440334 12 1 0 -0.252403 -1.183352 1.706886 13 1 0 1.420140 -1.141371 2.215627 14 1 0 -0.252571 1.183657 1.706584 15 1 0 1.420222 1.142421 2.214615 16 6 0 2.118350 -0.703925 -0.657511 17 1 0 2.683634 -1.244557 -1.414201 18 6 0 1.176761 -1.364600 0.116727 19 1 0 1.074339 -2.444761 0.022781 20 6 0 2.118180 0.703827 -0.657886 21 1 0 2.683356 1.244229 -1.414802 22 6 0 1.175792 1.364432 0.115673 23 1 0 1.073459 2.444595 0.021553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263092 0.000000 3 C 2.263290 1.389213 0.000000 4 H 1.098650 2.942955 2.943039 0.000000 5 H 3.209053 1.077245 2.212904 3.937963 0.000000 6 H 3.208860 2.212633 1.077296 3.938031 2.689173 7 H 1.098020 3.064902 3.065240 1.800045 3.849990 8 O 1.424453 2.264806 1.393009 2.073883 3.241877 9 O 1.424507 1.392797 2.264985 2.073836 2.082002 10 C 3.439425 2.848801 3.205964 3.095744 3.507360 11 C 3.439103 3.205996 2.848103 3.095504 4.060827 12 H 2.834209 2.791287 3.328447 2.352824 3.526174 13 H 4.435973 3.897679 4.284968 3.939477 4.447232 14 H 2.833886 3.328479 2.790966 2.352491 4.335852 15 H 4.435777 4.284986 3.896768 3.939477 5.090753 16 C 4.710318 2.878771 3.200036 4.902725 2.895875 17 H 5.547956 3.492682 3.956423 5.838233 3.170029 18 C 3.864403 2.316362 3.025722 3.926192 2.527790 19 H 4.286016 2.719706 3.766630 4.369168 2.630772 20 C 4.710156 3.200281 2.878084 4.902630 3.488700 21 H 5.547722 3.956560 3.491978 5.838090 4.091553 22 C 3.863350 3.024988 2.314649 3.925422 3.704463 23 H 4.285051 3.766064 2.718314 4.368455 4.479416 6 7 8 9 10 6 H 0.000000 7 H 3.849663 0.000000 8 O 2.081971 2.072152 0.000000 9 O 3.241607 2.072133 2.295956 0.000000 10 C 4.061538 4.507974 3.617462 3.083546 0.000000 11 C 3.507772 4.507681 3.083262 3.617140 1.558169 12 H 4.336274 3.811022 3.424222 2.507968 1.095560 13 H 5.091585 5.476314 4.672343 4.072837 1.098900 14 H 3.526810 3.810752 2.507878 3.423910 2.210968 15 H 4.447371 5.476155 4.072462 4.672166 2.183146 16 C 3.489256 5.723718 4.373952 3.987429 2.516925 17 H 4.092034 6.499516 5.233877 4.656146 3.490413 18 C 3.705720 4.880026 3.930050 3.029682 1.515070 19 H 4.480266 5.195164 4.623461 3.185926 2.214538 20 C 2.896284 5.723553 3.987225 4.373828 2.920414 21 H 3.170317 6.499272 4.655865 5.233698 4.007674 22 C 2.527451 4.878963 3.028557 3.929035 2.558923 23 H 2.630655 5.194187 3.184874 4.622624 3.538742 11 12 13 14 15 11 C 0.000000 12 H 2.210988 0.000000 13 H 2.183131 1.748708 0.000000 14 H 1.095533 2.367009 2.909097 0.000000 15 H 1.098881 2.909412 2.283792 1.748723 0.000000 16 C 2.920258 3.382410 2.988943 3.843589 3.485037 17 H 4.007533 4.285469 3.844829 4.925121 4.523514 18 C 2.558834 2.145686 2.124723 3.326297 3.278042 19 H 3.538700 2.487490 2.574291 4.214416 4.218014 20 C 2.516899 3.843599 3.485555 3.382516 2.988439 21 H 3.490400 4.925116 4.524027 4.285602 3.844287 22 C 1.515155 3.326094 3.278500 2.145669 2.124757 23 H 2.214504 4.214292 4.218210 2.487498 2.573990 16 17 18 19 20 16 C 0.000000 17 H 1.088305 0.000000 18 C 1.386551 2.151468 0.000000 19 H 2.140856 2.468854 1.089066 0.000000 20 C 1.407753 2.165168 2.400976 3.386225 0.000000 21 H 2.165185 2.488786 3.379556 4.273667 1.088293 22 C 2.400902 3.379486 2.729033 3.811676 1.386682 23 H 3.386164 4.273628 3.811784 4.889356 2.140876 21 22 23 21 H 0.000000 22 C 2.151640 0.000000 23 H 2.468960 1.089074 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 2.404832 0.000480 0.418228 2 6 0 0.758680 0.694015 -0.971297 3 6 0 0.758384 -0.695198 -0.970197 4 1 0 2.202126 0.001234 1.498016 5 1 0 0.505813 1.343634 -1.792583 6 1 0 0.506735 -1.345539 -1.791352 7 1 0 3.488026 0.000532 0.238403 8 8 0 1.815926 -1.147921 -0.184625 9 8 0 1.815676 1.148035 -0.186117 10 6 0 -0.792960 0.779962 1.416316 11 6 0 -0.792549 -0.778207 1.417147 12 1 0 0.180273 1.184803 1.714938 13 1 0 -1.508399 1.142968 2.167285 14 1 0 0.180760 -1.182206 1.716561 15 1 0 -1.508148 -1.140824 2.168123 16 6 0 -2.109719 0.703096 -0.727315 17 1 0 -2.649356 1.243028 -1.502990 18 6 0 -1.194735 1.364543 0.077556 19 1 0 -1.089358 2.444644 -0.013774 20 6 0 -2.109352 -0.704657 -0.726541 21 1 0 -2.648733 -1.245758 -1.501563 22 6 0 -1.193374 -1.364489 0.078749 23 1 0 -1.087798 -2.444711 -0.011006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101008 1.0126458 0.9485799 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 650.5187900732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001196 -0.000005 -0.000283 Ang= 0.14 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) = -500.488668890 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.000022677 0.000005627 -0.000014558 2 6 0.000060141 -0.000025969 0.000024748 3 6 -0.000048311 0.000016536 -0.000008953 4 1 0.000012593 0.000000752 0.000002278 5 1 -0.000014549 -0.000000516 -0.000013818 6 1 0.000009115 -0.000001585 0.000007916 7 1 0.000000269 0.000004187 -0.000000397 8 8 0.000002598 -0.000022445 0.000014297 9 8 -0.000017136 0.000027512 0.000001042 10 6 0.000004734 0.000001219 0.000024478 11 6 0.000002031 0.000005060 -0.000003234 12 1 -0.000003016 -0.000001953 -0.000020329 13 1 -0.000005542 0.000001706 0.000001573 14 1 -0.000013514 0.000003193 -0.000007027 15 1 -0.000000320 0.000000031 0.000001191 16 6 0.000034587 0.000013736 -0.000012072 17 1 0.000000828 0.000001755 0.000000640 18 6 -0.000049377 -0.000008597 -0.000008198 19 1 0.000014224 -0.000002498 0.000004632 20 6 -0.000027628 -0.000003057 0.000009997 21 1 -0.000001747 0.000000281 -0.000002448 22 6 0.000024487 -0.000013554 0.000004447 23 1 -0.000007142 -0.000001420 -0.000006206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060141 RMS 0.000016303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025273 RMS 0.000005047 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00102 0.00113 0.00219 0.00480 Eigenvalues --- 0.00520 0.01369 0.01409 0.01470 0.01492 Eigenvalues --- 0.01790 0.01988 0.02300 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03311 0.03336 0.03731 Eigenvalues --- 0.04110 0.04285 0.04724 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05459 0.06146 0.06462 Eigenvalues --- 0.08223 0.08328 0.08877 0.09341 0.11190 Eigenvalues --- 0.11771 0.12158 0.12719 0.15486 0.16202 Eigenvalues --- 0.16907 0.18901 0.23025 0.23914 0.25531 Eigenvalues --- 0.26022 0.27569 0.28226 0.29806 0.30384 Eigenvalues --- 0.30980 0.32070 0.33292 0.33990 0.35161 Eigenvalues --- 0.35184 0.36042 0.36145 0.38802 0.38921 Eigenvalues --- 0.40750 0.40983 0.43202 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56573 0.56420 0.17160 -0.17133 -0.14958 D35 R5 D15 D19 D87 1 0.14933 -0.13119 0.11587 -0.11554 0.10630 RFO step: Lambda0=5.644589841D-09 Lambda=-2.11330477D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049930 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 -0.00001 0.00000 0.00003 0.00003 2.07618 R2 2.07496 0.00000 0.00000 -0.00003 -0.00003 2.07492 R3 2.69183 -0.00002 0.00000 -0.00004 -0.00004 2.69178 R4 2.69193 -0.00001 0.00000 -0.00014 -0.00014 2.69179 R5 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R6 2.03570 0.00001 0.00000 0.00005 0.00005 2.03575 R7 2.63200 0.00000 0.00000 0.00019 0.00019 2.63219 R8 4.37729 -0.00001 0.00000 -0.00134 -0.00134 4.37595 R9 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R10 2.63241 -0.00001 0.00000 -0.00021 -0.00021 2.63220 R11 4.37405 0.00000 0.00000 0.00179 0.00179 4.37584 R12 4.44619 0.00000 0.00000 -0.00454 -0.00454 4.44166 R13 4.44556 -0.00001 0.00000 -0.00384 -0.00384 4.44173 R14 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R15 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R16 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R17 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R18 2.07026 0.00000 0.00000 0.00003 0.00002 2.07028 R19 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R20 2.86323 -0.00001 0.00000 -0.00006 -0.00006 2.86316 R21 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R22 2.62020 0.00003 0.00000 0.00010 0.00010 2.62030 R23 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R24 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R25 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R26 2.62045 -0.00002 0.00000 -0.00015 -0.00015 2.62030 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A1 1.92088 0.00000 0.00000 0.00003 0.00003 1.92090 A2 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91789 A3 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A4 1.91619 0.00000 0.00000 -0.00004 -0.00004 1.91615 A5 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A6 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87433 A7 2.21879 0.00000 0.00000 -0.00026 -0.00026 2.21853 A8 1.90254 -0.00001 0.00000 -0.00026 -0.00026 1.90228 A9 1.86391 0.00000 0.00000 0.00038 0.00038 1.86429 A10 1.99474 0.00000 0.00000 -0.00021 -0.00021 1.99453 A11 1.54349 0.00000 0.00000 0.00067 0.00067 1.54415 A12 1.86540 0.00001 0.00000 0.00013 0.00013 1.86553 A13 2.21821 0.00000 0.00000 0.00031 0.00031 2.21852 A14 1.90210 0.00000 0.00000 0.00018 0.00018 1.90228 A15 1.86470 0.00000 0.00000 -0.00040 -0.00040 1.86430 A16 1.99435 0.00000 0.00000 0.00018 0.00018 1.99453 A17 1.54469 0.00000 0.00000 -0.00051 -0.00051 1.54418 A18 1.86567 0.00000 0.00000 -0.00015 -0.00015 1.86551 A19 1.82297 0.00000 0.00000 0.00076 0.00076 1.82373 A20 1.82295 0.00000 0.00000 0.00080 0.00080 1.82375 A21 1.05425 0.00000 0.00000 0.00113 0.00113 1.05538 A22 1.86557 0.00000 0.00000 -0.00010 -0.00010 1.86546 A23 1.86548 0.00000 0.00000 -0.00001 -0.00001 1.86547 A24 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A25 1.90725 0.00000 0.00000 0.00003 0.00003 1.90729 A26 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A27 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A28 1.91118 0.00000 0.00000 -0.00019 -0.00019 1.91099 A29 1.87942 0.00000 0.00000 0.00006 0.00006 1.87948 A30 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A31 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A32 1.96753 0.00000 0.00000 0.00000 0.00000 1.96752 A33 1.84428 0.00000 0.00000 0.00000 0.00000 1.84428 A34 1.91108 0.00000 0.00000 -0.00008 -0.00008 1.91100 A35 1.87939 0.00000 0.00000 0.00007 0.00007 1.87946 A36 2.15599 0.00000 0.00000 -0.00019 -0.00019 2.15580 A37 2.15613 0.00000 0.00000 -0.00037 -0.00037 2.15576 A38 2.09933 0.00001 0.00000 0.00005 0.00005 2.09938 A39 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A40 2.06753 -0.00001 0.00000 -0.00011 -0.00011 2.06741 A41 1.63562 0.00000 0.00000 0.00011 0.00011 1.63573 A42 1.72699 0.00000 0.00000 0.00035 0.00035 1.72735 A43 1.73911 0.00001 0.00000 0.00017 0.00017 1.73928 A44 2.09886 0.00000 0.00000 -0.00008 -0.00008 2.09878 A45 2.01652 0.00000 0.00000 -0.00009 -0.00009 2.01643 A46 2.08092 0.00000 0.00000 -0.00011 -0.00011 2.08081 A47 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A48 2.06727 0.00001 0.00000 0.00014 0.00014 2.06741 A49 2.09944 -0.00001 0.00000 -0.00005 -0.00005 2.09939 A50 1.63620 0.00000 0.00000 -0.00043 -0.00043 1.63577 A51 1.72767 0.00000 0.00000 -0.00030 -0.00030 1.72737 A52 1.73931 0.00000 0.00000 -0.00004 -0.00004 1.73926 A53 2.09857 0.00000 0.00000 0.00020 0.00020 2.09876 A54 2.01635 0.00000 0.00000 0.00007 0.00007 2.01642 A55 2.08076 0.00000 0.00000 0.00007 0.00007 2.08082 D1 2.59527 0.00000 0.00000 -0.00062 -0.00062 2.59464 D2 -2.59544 0.00001 0.00000 0.00080 0.00080 -2.59464 D3 -1.57564 0.00000 0.00000 -0.00070 -0.00070 -1.57634 D4 -0.48316 0.00000 0.00000 0.00072 0.00072 -0.48244 D5 0.48319 0.00000 0.00000 -0.00074 -0.00074 0.48245 D6 1.57567 0.00001 0.00000 0.00068 0.00068 1.57635 D7 1.92860 0.00000 0.00000 -0.00107 -0.00107 1.92753 D8 -2.23950 0.00000 0.00000 -0.00111 -0.00111 -2.24060 D9 -0.15698 0.00000 0.00000 -0.00110 -0.00110 -0.15808 D10 -1.92901 0.00000 0.00000 0.00149 0.00149 -1.92752 D11 2.23923 0.00000 0.00000 0.00138 0.00138 2.24062 D12 0.15665 0.00000 0.00000 0.00143 0.00143 0.15808 D13 0.00197 -0.00001 0.00000 -0.00194 -0.00194 0.00003 D14 2.50844 -0.00001 0.00000 -0.00076 -0.00076 2.50768 D15 -1.76475 -0.00001 0.00000 -0.00106 -0.00106 -1.76581 D16 -2.50700 0.00000 0.00000 -0.00063 -0.00063 -2.50764 D17 -0.00053 0.00001 0.00000 0.00054 0.00054 0.00001 D18 2.00946 0.00001 0.00000 0.00024 0.00024 2.00970 D19 1.76669 0.00000 0.00000 -0.00085 -0.00085 1.76584 D20 -2.01002 0.00000 0.00000 0.00033 0.00033 -2.00970 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D22 -0.09752 -0.00001 0.00000 -0.00122 -0.00122 -0.09874 D23 -2.69555 0.00001 0.00000 -0.00009 -0.00009 -2.69563 D24 1.91101 0.00000 0.00000 -0.00084 -0.00084 1.91016 D25 1.13277 0.00000 0.00000 -0.00001 -0.00001 1.13276 D26 -0.98648 0.00000 0.00000 -0.00002 -0.00002 -0.98650 D27 -3.11370 0.00000 0.00000 -0.00006 -0.00006 -3.11375 D28 -2.90772 0.00000 0.00000 0.00003 0.00003 -2.90769 D29 1.25622 0.00000 0.00000 0.00002 0.00002 1.25624 D30 -0.87100 0.00000 0.00000 -0.00002 -0.00002 -0.87102 D31 -0.90154 0.00001 0.00000 0.00004 0.00004 -0.90151 D32 -3.02080 0.00001 0.00000 0.00003 0.00003 -3.02076 D33 1.13517 0.00001 0.00000 -0.00001 -0.00001 1.13517 D34 0.09837 -0.00001 0.00000 0.00035 0.00035 0.09873 D35 2.69417 0.00000 0.00000 0.00141 0.00141 2.69559 D36 -1.91100 0.00000 0.00000 0.00081 0.00081 -1.91019 D37 -1.13261 -0.00001 0.00000 -0.00013 -0.00013 -1.13274 D38 0.98658 0.00000 0.00000 -0.00007 -0.00007 0.98651 D39 3.11388 0.00000 0.00000 -0.00010 -0.00010 3.11378 D40 2.90790 0.00000 0.00000 -0.00018 -0.00018 2.90771 D41 -1.25609 0.00000 0.00000 -0.00013 -0.00013 -1.25622 D42 0.87120 0.00000 0.00000 -0.00016 -0.00016 0.87104 D43 0.90172 0.00000 0.00000 -0.00019 -0.00019 0.90153 D44 3.02091 0.00000 0.00000 -0.00014 -0.00014 3.02078 D45 -1.13497 0.00000 0.00000 -0.00017 -0.00017 -1.13514 D46 1.26624 0.00000 0.00000 0.00142 0.00142 1.26766 D47 -0.45507 0.00000 0.00000 0.00070 0.00070 -0.45437 D48 -1.26594 0.00000 0.00000 -0.00165 -0.00165 -1.26759 D49 0.45541 0.00000 0.00000 -0.00100 -0.00099 0.45441 D50 0.00038 0.00000 0.00000 -0.00031 -0.00031 0.00007 D51 2.03439 0.00000 0.00000 -0.00030 -0.00030 2.03408 D52 -2.15971 0.00000 0.00000 -0.00022 -0.00022 -2.15993 D53 -2.03351 0.00000 0.00000 -0.00043 -0.00043 -2.03394 D54 0.00050 0.00000 0.00000 -0.00042 -0.00042 0.00008 D55 2.08959 0.00000 0.00000 -0.00034 -0.00034 2.08925 D56 2.16058 0.00000 0.00000 -0.00053 -0.00053 2.16005 D57 -2.08860 0.00000 0.00000 -0.00052 -0.00052 -2.08912 D58 0.00049 0.00000 0.00000 -0.00044 -0.00044 0.00005 D59 0.42086 -0.00001 0.00000 -0.00061 -0.00061 0.42026 D60 2.49268 0.00000 0.00000 -0.00051 -0.00051 2.49218 D61 -1.77079 0.00000 0.00000 -0.00050 -0.00050 -1.77129 D62 -1.22209 0.00000 0.00000 -0.00013 -0.00013 -1.22222 D63 0.56883 0.00000 0.00000 0.00033 0.00033 0.56916 D64 -3.01169 0.00000 0.00000 -0.00036 -0.00036 -3.01206 D65 0.95882 0.00000 0.00000 -0.00023 -0.00023 0.95859 D66 2.74974 0.00000 0.00000 0.00023 0.00023 2.74997 D67 -0.83078 -0.00001 0.00000 -0.00046 -0.00046 -0.83125 D68 2.95599 0.00000 0.00000 -0.00022 -0.00022 2.95577 D69 -1.53628 0.00000 0.00000 0.00024 0.00024 -1.53604 D70 1.16638 -0.00001 0.00000 -0.00045 -0.00045 1.16593 D71 -0.42158 0.00000 0.00000 0.00123 0.00123 -0.42035 D72 -2.49349 0.00000 0.00000 0.00123 0.00123 -2.49227 D73 1.77003 0.00000 0.00000 0.00119 0.00119 1.77121 D74 1.22214 0.00000 0.00000 0.00004 0.00004 1.22218 D75 -0.56985 0.00000 0.00000 0.00061 0.00061 -0.56924 D76 3.01222 0.00000 0.00000 -0.00021 -0.00021 3.01202 D77 -0.95871 0.00000 0.00000 0.00007 0.00007 -0.95864 D78 -2.75071 0.00000 0.00000 0.00064 0.00064 -2.75007 D79 0.83137 0.00000 0.00000 -0.00018 -0.00018 0.83119 D80 -2.95590 0.00000 0.00000 0.00007 0.00007 -2.95582 D81 1.53529 0.00000 0.00000 0.00065 0.00065 1.53594 D82 -1.16582 0.00000 0.00000 -0.00017 -0.00017 -1.16599 D83 -1.76019 0.00000 0.00000 0.00018 0.00018 -1.76001 D84 2.78361 0.00000 0.00000 -0.00014 -0.00014 2.78347 D85 0.09694 0.00000 0.00000 0.00057 0.00057 0.09751 D86 1.13883 0.00000 0.00000 -0.00003 -0.00003 1.13880 D87 -0.60055 0.00000 0.00000 -0.00035 -0.00035 -0.60090 D88 2.99597 0.00000 0.00000 0.00036 0.00036 2.99633 D89 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D90 2.89974 0.00000 0.00000 0.00033 0.00033 2.90007 D91 -2.90034 0.00000 0.00000 0.00026 0.00026 -2.90008 D92 -0.00054 0.00001 0.00000 0.00053 0.00053 -0.00001 D93 -1.13882 0.00000 0.00000 0.00000 0.00000 -1.13882 D94 0.60158 0.00000 0.00000 -0.00064 -0.00064 0.60093 D95 -2.99656 0.00000 0.00000 0.00021 0.00021 -2.99634 D96 1.75971 0.00000 0.00000 0.00028 0.00028 1.75998 D97 -2.78308 0.00000 0.00000 -0.00036 -0.00036 -2.78344 D98 -0.09803 0.00000 0.00000 0.00049 0.00049 -0.09754 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003730 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.028418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431361 -0.000003 0.335687 2 6 0 -0.740002 -0.694850 -0.997773 3 6 0 -0.740048 0.694368 -0.998076 4 1 0 -2.263676 0.000235 1.421482 5 1 0 -0.460293 -1.345024 -1.809899 6 1 0 -0.460406 1.344194 -1.810505 7 1 0 -3.508151 -0.000084 0.120905 8 8 0 -1.823152 1.147813 -0.248782 9 8 0 -1.823082 -1.148035 -0.248294 10 6 0 0.729880 -0.778744 1.440583 11 6 0 0.729834 0.779433 1.440241 12 1 0 -0.252982 -1.183164 1.706379 13 1 0 1.419469 -1.141380 2.215511 14 1 0 -0.253035 1.183907 1.705929 15 1 0 1.419463 1.142446 2.214958 16 6 0 2.118360 -0.703925 -0.657416 17 1 0 2.683752 -1.244578 -1.414001 18 6 0 1.176322 -1.364456 0.116491 19 1 0 1.074092 -2.444654 0.022703 20 6 0 2.118286 0.703830 -0.657732 21 1 0 2.683621 1.244202 -1.414561 22 6 0 1.176171 1.364603 0.115872 23 1 0 1.073829 2.444749 0.021617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263098 1.389218 0.000000 4 H 1.098667 2.942365 2.942367 0.000000 5 H 3.209008 1.077271 2.212790 3.937477 0.000000 6 H 3.208997 2.212782 1.077271 3.937479 2.689218 7 H 1.098001 3.065417 3.065416 1.800061 3.850494 8 O 1.424431 2.264864 1.392899 2.073832 3.241714 9 O 1.424435 1.392895 2.264859 2.073836 2.081972 10 C 3.438122 2.848363 3.205902 3.093308 3.507537 11 C 3.438127 3.205907 2.848365 3.093316 4.061173 12 H 2.832667 2.790712 3.328128 2.350423 3.526100 13 H 4.434566 3.897166 4.284931 3.936918 4.447347 14 H 2.832721 3.328193 2.790784 2.350461 4.335838 15 H 4.434602 4.284925 3.897159 3.936973 5.091214 16 C 4.709748 2.878570 3.200277 4.901010 2.896321 17 H 5.547500 3.492498 3.956629 5.836657 3.170464 18 C 3.863309 2.315654 3.025474 3.924151 2.527818 19 H 4.285146 2.719214 3.766504 4.367465 2.630960 20 C 4.709730 3.200273 2.878541 4.900997 3.489177 21 H 5.547473 3.956619 3.492462 5.836637 4.092014 22 C 3.863257 3.025437 2.315597 3.924113 3.705224 23 H 4.285068 3.766460 2.719146 4.367403 4.479995 6 7 8 9 10 6 H 0.000000 7 H 3.850477 0.000000 8 O 2.081975 2.072090 0.000000 9 O 3.241695 2.072089 2.295848 0.000000 10 C 4.061184 4.506525 3.617120 3.083229 0.000000 11 C 3.507560 4.506530 3.083220 3.617135 1.558178 12 H 4.335785 3.809138 3.423674 2.507429 1.095546 13 H 5.091248 5.474612 4.672017 4.072410 1.098886 14 H 3.526188 3.809188 2.507482 3.423739 2.211003 15 H 4.447354 5.474651 4.072419 4.672046 2.183152 16 C 3.489189 5.723531 4.373950 3.987428 2.516957 17 H 4.092027 6.499566 5.233876 4.656152 3.490454 18 C 3.705263 4.879120 3.929601 3.029246 1.515119 19 H 4.480034 5.194469 4.623154 3.185636 2.214524 20 C 2.896309 5.723510 3.987393 4.373949 2.920381 21 H 3.170438 6.499534 4.656108 5.233866 4.007650 22 C 2.527792 4.879064 3.029177 3.929565 2.558900 23 H 2.630925 5.194382 3.185539 4.623099 3.538739 11 12 13 14 15 11 C 0.000000 12 H 2.211005 0.000000 13 H 2.183154 1.748729 0.000000 14 H 1.095546 2.367071 2.909279 0.000000 15 H 1.098887 2.909327 2.283826 1.748736 0.000000 16 C 2.920364 3.382375 2.988900 3.843544 3.485409 17 H 4.007633 4.285435 3.844791 4.925061 4.523899 18 C 2.558891 2.145581 2.124798 3.326189 3.278298 19 H 3.538738 2.487418 2.574144 4.214377 4.218121 20 C 2.516944 3.843524 3.485494 3.382386 2.988827 21 H 3.490442 4.925039 4.523992 4.285446 3.844718 22 C 1.515121 3.326154 3.278357 2.145591 2.124783 23 H 2.214521 4.214333 4.218170 2.487408 2.574141 16 17 18 19 20 16 C 0.000000 17 H 1.088299 0.000000 18 C 1.386604 2.151540 0.000000 19 H 2.140840 2.468868 1.089071 0.000000 20 C 1.407755 2.165176 2.400943 3.386190 0.000000 21 H 2.165176 2.488780 3.379522 4.273637 1.088299 22 C 2.400938 3.379518 2.729059 3.811763 1.386603 23 H 3.386190 4.273639 3.811764 4.889403 2.140842 21 22 23 21 H 0.000000 22 C 2.151541 0.000000 23 H 2.468876 1.089070 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 2.404167 0.000013 0.418615 2 6 0 0.758511 0.694593 -0.970988 3 6 0 0.758511 -0.694625 -0.970956 4 1 0 2.200160 0.000043 1.498175 5 1 0 0.506223 1.344580 -1.792194 6 1 0 0.506248 -1.344637 -1.792150 7 1 0 3.487554 0.000007 0.240068 8 8 0 1.815856 -1.147924 -0.185648 9 8 0 1.815864 1.147924 -0.185715 10 6 0 -0.792321 0.779124 1.416677 11 6 0 -0.792327 -0.779053 1.416711 12 1 0 0.181090 1.183576 1.715191 13 1 0 -1.507498 1.141969 2.167954 14 1 0 0.181062 -1.183495 1.715312 15 1 0 -1.507566 -1.141856 2.167950 16 6 0 -2.109658 0.703844 -0.726692 17 1 0 -2.649335 1.244333 -1.501944 18 6 0 -1.194079 1.364531 0.078217 19 1 0 -1.088717 2.444703 -0.012349 20 6 0 -2.109631 -0.703911 -0.726667 21 1 0 -2.649286 -1.244447 -1.501901 22 6 0 -1.194019 -1.364528 0.078259 23 1 0 -1.088617 -2.444700 -0.012252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100722 1.0127362 0.9486743 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 650.5327365979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000293 -0.000034 0.000073 Ang= -0.03 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) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003669 -0.000000959 0.000000646 2 6 0.000001225 0.000000026 -0.000002589 3 6 0.000003221 0.000001277 -0.000001027 4 1 0.000001982 -0.000000218 -0.000001166 5 1 0.000001033 0.000000014 0.000000529 6 1 0.000001288 0.000000681 0.000000723 7 1 0.000000401 -0.000000026 -0.000000265 8 8 -0.000000863 0.000003301 -0.000001628 9 8 -0.000001632 -0.000004104 0.000001732 10 6 -0.000000544 0.000000190 0.000000433 11 6 0.000000005 0.000000088 0.000001418 12 1 -0.000001159 -0.000000986 0.000000155 13 1 0.000000744 -0.000000414 0.000000351 14 1 -0.000000572 0.000001059 -0.000000273 15 1 -0.000000493 0.000000415 0.000000918 16 6 -0.000001276 -0.000001663 0.000003571 17 1 -0.000000706 0.000000109 -0.000000528 18 6 0.000001881 0.000001839 -0.000000882 19 1 -0.000000584 0.000000181 -0.000001522 20 6 0.000000667 0.000001059 0.000000827 21 1 -0.000000869 -0.000000229 -0.000000615 22 6 0.000000052 -0.000001489 0.000001096 23 1 -0.000000133 -0.000000151 -0.000001905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003308 RMS 0.000000668 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00090 0.00107 0.00219 0.00481 Eigenvalues --- 0.00518 0.01369 0.01410 0.01473 0.01492 Eigenvalues --- 0.01786 0.01988 0.02300 0.02350 0.02528 Eigenvalues --- 0.02899 0.03115 0.03309 0.03336 0.03731 Eigenvalues --- 0.04110 0.04285 0.04724 0.04988 0.05274 Eigenvalues --- 0.05288 0.05447 0.05456 0.06141 0.06462 Eigenvalues --- 0.08223 0.08329 0.08879 0.09347 0.11190 Eigenvalues --- 0.11771 0.12158 0.12719 0.15486 0.16203 Eigenvalues --- 0.16907 0.18909 0.23047 0.23913 0.25531 Eigenvalues --- 0.26021 0.27571 0.28225 0.29806 0.30384 Eigenvalues --- 0.30980 0.32070 0.33295 0.33997 0.35161 Eigenvalues --- 0.35184 0.36042 0.36145 0.38802 0.38921 Eigenvalues --- 0.40750 0.40987 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56578 -0.56448 -0.17117 0.17091 0.14989 D35 R5 D15 D19 D87 1 -0.14955 0.13092 -0.11624 0.11574 -0.10666 RFO step: Lambda0=1.493076496D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006589 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37595 0.00000 0.00000 -0.00005 -0.00005 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37584 0.00000 0.00000 0.00003 0.00003 4.37587 R12 4.44166 0.00000 0.00000 -0.00045 -0.00045 4.44121 R13 4.44173 0.00000 0.00000 -0.00056 -0.00056 4.44117 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R23 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R24 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R25 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R26 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54414 A12 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 0.00000 0.00000 1.86430 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A18 1.86551 0.00000 0.00000 0.00005 0.00005 1.86556 A19 1.82373 0.00000 0.00000 0.00022 0.00022 1.82395 A20 1.82375 0.00000 0.00000 0.00020 0.00020 1.82396 A21 1.05538 0.00000 0.00000 0.00014 0.00014 1.05552 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A25 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.84427 0.00000 0.00000 0.00000 0.00000 1.84428 A28 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A29 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87946 A30 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A31 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A32 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A33 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A34 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A35 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A36 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A37 2.15576 0.00000 0.00000 -0.00006 -0.00006 2.15570 A38 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A39 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A40 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A41 1.63573 0.00000 0.00000 0.00004 0.00004 1.63577 A42 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A43 1.73928 0.00000 0.00000 -0.00003 -0.00003 1.73925 A44 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A45 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A46 2.08081 0.00000 0.00000 0.00000 0.00000 2.08082 A47 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A48 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A49 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A50 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A51 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A52 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A53 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A54 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A55 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 D1 2.59464 0.00000 0.00000 -0.00011 -0.00011 2.59453 D2 -2.59464 0.00000 0.00000 0.00010 0.00010 -2.59453 D3 -1.57634 0.00000 0.00000 -0.00011 -0.00011 -1.57645 D4 -0.48244 0.00000 0.00000 0.00011 0.00011 -0.48233 D5 0.48245 0.00000 0.00000 -0.00012 -0.00012 0.48232 D6 1.57635 0.00000 0.00000 0.00009 0.00009 1.57645 D7 1.92753 0.00000 0.00000 -0.00029 -0.00029 1.92724 D8 -2.24060 0.00000 0.00000 -0.00028 -0.00028 -2.24088 D9 -0.15808 0.00000 0.00000 -0.00028 -0.00028 -0.15835 D10 -1.92752 0.00000 0.00000 0.00028 0.00028 -1.92724 D11 2.24062 0.00000 0.00000 0.00026 0.00026 2.24087 D12 0.15808 0.00000 0.00000 0.00026 0.00026 0.15835 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D14 2.50768 0.00000 0.00000 -0.00004 -0.00004 2.50764 D15 -1.76581 0.00000 0.00000 0.00001 0.00001 -1.76580 D16 -2.50764 0.00000 0.00000 -0.00001 -0.00001 -2.50765 D17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 2.00970 0.00000 0.00000 0.00004 0.00004 2.00974 D19 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76579 D20 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00975 D21 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 -0.09874 0.00000 0.00000 -0.00015 -0.00015 -0.09890 D23 -2.69563 0.00000 0.00000 -0.00014 -0.00014 -2.69577 D24 1.91016 0.00000 0.00000 -0.00013 -0.00013 1.91003 D25 1.13276 0.00000 0.00000 -0.00001 -0.00001 1.13275 D26 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98651 D27 -3.11375 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 -2.90769 0.00000 0.00000 -0.00001 -0.00001 -2.90770 D29 1.25624 0.00000 0.00000 -0.00001 -0.00001 1.25623 D30 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87102 D31 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90153 D32 -3.02076 0.00000 0.00000 -0.00003 -0.00003 -3.02079 D33 1.13517 0.00000 0.00000 -0.00002 -0.00002 1.13515 D34 0.09873 0.00000 0.00000 0.00018 0.00018 0.09891 D35 2.69559 0.00000 0.00000 0.00019 0.00019 2.69577 D36 -1.91019 0.00000 0.00000 0.00016 0.00016 -1.91002 D37 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D38 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D39 3.11378 0.00000 0.00000 -0.00001 -0.00001 3.11376 D40 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D41 -1.25622 0.00000 0.00000 0.00001 0.00001 -1.25622 D42 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D43 0.90153 0.00000 0.00000 0.00002 0.00002 0.90154 D44 3.02078 0.00000 0.00000 0.00002 0.00002 3.02080 D45 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D46 1.26766 0.00000 0.00000 0.00010 0.00010 1.26777 D47 -0.45437 0.00000 0.00000 -0.00004 -0.00004 -0.45441 D48 -1.26759 0.00000 0.00000 -0.00017 -0.00017 -1.26776 D49 0.45441 0.00000 0.00000 0.00000 0.00000 0.45442 D50 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D51 2.03408 0.00000 0.00000 -0.00008 -0.00008 2.03401 D52 -2.15993 0.00000 0.00000 -0.00007 -0.00007 -2.15999 D53 -2.03394 0.00000 0.00000 -0.00008 -0.00008 -2.03401 D54 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D55 2.08925 0.00000 0.00000 -0.00007 -0.00007 2.08918 D56 2.16005 0.00000 0.00000 -0.00006 -0.00006 2.15999 D57 -2.08912 0.00000 0.00000 -0.00006 -0.00006 -2.08918 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 0.42026 0.00000 0.00000 0.00005 0.00005 0.42030 D60 2.49218 0.00000 0.00000 0.00005 0.00005 2.49222 D61 -1.77129 0.00000 0.00000 0.00004 0.00004 -1.77125 D62 -1.22222 0.00000 0.00000 0.00003 0.00003 -1.22219 D63 0.56916 0.00000 0.00000 0.00006 0.00006 0.56921 D64 -3.01206 0.00000 0.00000 0.00005 0.00005 -3.01201 D65 0.95859 0.00000 0.00000 0.00005 0.00005 0.95864 D66 2.74997 0.00000 0.00000 0.00007 0.00007 2.75004 D67 -0.83125 0.00000 0.00000 0.00006 0.00006 -0.83118 D68 2.95577 0.00000 0.00000 0.00005 0.00005 2.95582 D69 -1.53604 0.00000 0.00000 0.00007 0.00007 -1.53597 D70 1.16593 0.00000 0.00000 0.00007 0.00007 1.16600 D71 -0.42035 0.00000 0.00000 0.00004 0.00004 -0.42031 D72 -2.49227 0.00000 0.00000 0.00004 0.00004 -2.49223 D73 1.77121 0.00000 0.00000 0.00003 0.00003 1.77125 D74 1.22218 0.00000 0.00000 0.00001 0.00001 1.22219 D75 -0.56924 0.00000 0.00000 0.00003 0.00003 -0.56921 D76 3.01202 0.00000 0.00000 -0.00001 -0.00001 3.01201 D77 -0.95864 0.00000 0.00000 0.00001 0.00001 -0.95863 D78 -2.75007 0.00000 0.00000 0.00003 0.00003 -2.75004 D79 0.83119 0.00000 0.00000 -0.00001 -0.00001 0.83118 D80 -2.95582 0.00000 0.00000 0.00001 0.00001 -2.95581 D81 1.53594 0.00000 0.00000 0.00003 0.00003 1.53597 D82 -1.16599 0.00000 0.00000 -0.00001 -0.00001 -1.16599 D83 -1.76001 0.00000 0.00000 0.00007 0.00007 -1.75994 D84 2.78347 0.00000 0.00000 0.00002 0.00002 2.78349 D85 0.09751 0.00000 0.00000 0.00003 0.00003 0.09754 D86 1.13880 0.00000 0.00000 0.00002 0.00002 1.13882 D87 -0.60090 0.00000 0.00000 -0.00003 -0.00003 -0.60093 D88 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90003 D91 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 -1.13882 0.00000 0.00000 0.00000 0.00000 -1.13883 D94 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D95 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D96 1.75998 0.00000 0.00000 -0.00005 -0.00005 1.75994 D97 -2.78344 0.00000 0.00000 -0.00005 -0.00005 -2.78349 D98 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.186852D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,18) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,22) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,12) 2.3504 -DE/DX = 0.0 ! ! R13 R(4,14) 2.3505 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(10,18) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0955 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0989 -DE/DX = 0.0 ! ! R20 R(11,22) 1.5151 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0883 -DE/DX = 0.0 ! ! R22 R(16,18) 1.3866 -DE/DX = 0.0 ! ! R23 R(16,20) 1.4078 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0891 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0883 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3866 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0596 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8871 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7871 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1125 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9926 -DE/DX = 0.0 ! ! A9 A(3,2,18) 106.8159 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2783 -DE/DX = 0.0 ! ! A11 A(5,2,18) 88.4735 -DE/DX = 0.0 ! ! A12 A(9,2,18) 106.8872 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1117 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9927 -DE/DX = 0.0 ! ! A15 A(2,3,22) 106.8167 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2782 -DE/DX = 0.0 ! ! A17 A(6,3,22) 88.475 -DE/DX = 0.0 ! ! A18 A(8,3,22) 106.886 -DE/DX = 0.0 ! ! A19 A(1,4,12) 104.4922 -DE/DX = 0.0 ! ! A20 A(1,4,14) 104.4934 -DE/DX = 0.0 ! ! A21 A(12,4,14) 60.4686 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8832 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8833 -DE/DX = 0.0 ! ! A24 A(11,10,12) 111.6648 -DE/DX = 0.0 ! ! A25 A(11,10,13) 109.2795 -DE/DX = 0.0 ! ! A26 A(11,10,18) 112.7304 -DE/DX = 0.0 ! ! A27 A(12,10,13) 105.6689 -DE/DX = 0.0 ! ! A28 A(12,10,18) 109.4918 -DE/DX = 0.0 ! ! A29 A(13,10,18) 107.6862 -DE/DX = 0.0 ! ! A30 A(10,11,14) 111.6646 -DE/DX = 0.0 ! ! A31 A(10,11,15) 109.2793 -DE/DX = 0.0 ! ! A32 A(10,11,22) 112.7308 -DE/DX = 0.0 ! ! A33 A(14,11,15) 105.6694 -DE/DX = 0.0 ! ! A34 A(14,11,22) 109.4924 -DE/DX = 0.0 ! ! A35 A(15,11,22) 107.6849 -DE/DX = 0.0 ! ! A36 A(4,12,10) 123.5183 -DE/DX = 0.0 ! ! A37 A(4,14,11) 123.516 -DE/DX = 0.0 ! ! A38 A(17,16,18) 120.2858 -DE/DX = 0.0 ! ! A39 A(17,16,20) 119.7792 -DE/DX = 0.0 ! ! A40 A(18,16,20) 118.4542 -DE/DX = 0.0 ! ! A41 A(2,18,10) 93.7205 -DE/DX = 0.0 ! ! A42 A(2,18,16) 98.9697 -DE/DX = 0.0 ! ! A43 A(2,18,19) 99.6535 -DE/DX = 0.0 ! ! A44 A(10,18,16) 120.2514 -DE/DX = 0.0 ! ! A45 A(10,18,19) 115.5329 -DE/DX = 0.0 ! ! A46 A(16,18,19) 119.2219 -DE/DX = 0.0 ! ! A47 A(16,20,21) 119.7791 -DE/DX = 0.0 ! ! A48 A(16,20,22) 118.4539 -DE/DX = 0.0 ! ! A49 A(21,20,22) 120.286 -DE/DX = 0.0 ! ! A50 A(3,22,11) 93.7228 -DE/DX = 0.0 ! ! A51 A(3,22,20) 98.9709 -DE/DX = 0.0 ! ! A52 A(3,22,23) 99.6525 -DE/DX = 0.0 ! ! A53 A(11,22,20) 120.2503 -DE/DX = 0.0 ! ! A54 A(11,22,23) 115.5325 -DE/DX = 0.0 ! ! A55 A(20,22,23) 119.2223 -DE/DX = 0.0 ! ! D1 D(7,1,4,12) 148.662 -DE/DX = 0.0 ! ! D2 D(7,1,4,14) -148.6618 -DE/DX = 0.0 ! ! D3 D(8,1,4,12) -90.3179 -DE/DX = 0.0 ! ! D4 D(8,1,4,14) -27.6417 -DE/DX = 0.0 ! ! D5 D(9,1,4,12) 27.6423 -DE/DX = 0.0 ! ! D6 D(9,1,4,14) 90.3185 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4392 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3772 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0572 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4387 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3778 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0576 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.002 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6796 -DE/DX = 0.0 ! ! D15 D(5,2,3,22) -101.1734 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.677 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0006 -DE/DX = 0.0 ! ! D18 D(9,2,3,22) 115.1476 -DE/DX = 0.0 ! ! D19 D(18,2,3,6) 101.1751 -DE/DX = 0.0 ! ! D20 D(18,2,3,8) -115.1472 -DE/DX = 0.0 ! ! D21 D(18,2,3,22) -0.0003 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6575 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4483 -DE/DX = 0.0 ! ! D24 D(18,2,9,1) 109.4443 -DE/DX = 0.0 ! ! D25 D(3,2,18,10) 64.9023 -DE/DX = 0.0 ! ! D26 D(3,2,18,16) -56.5221 -DE/DX = 0.0 ! ! D27 D(3,2,18,19) -178.405 -DE/DX = 0.0 ! ! D28 D(5,2,18,10) -166.5983 -DE/DX = 0.0 ! ! D29 D(5,2,18,16) 71.9772 -DE/DX = 0.0 ! ! D30 D(5,2,18,19) -49.9057 -DE/DX = 0.0 ! ! D31 D(9,2,18,10) -51.6525 -DE/DX = 0.0 ! ! D32 D(9,2,18,16) -173.0769 -DE/DX = 0.0 ! ! D33 D(9,2,18,19) 65.0402 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6565 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4458 -DE/DX = 0.0 ! ! D36 D(22,3,8,1) -109.4457 -DE/DX = 0.0 ! ! D37 D(2,3,22,11) -64.9011 -DE/DX = 0.0 ! ! D38 D(2,3,22,20) 56.523 -DE/DX = 0.0 ! ! D39 D(2,3,22,23) 178.4063 -DE/DX = 0.0 ! ! D40 D(6,3,22,11) 166.5997 -DE/DX = 0.0 ! ! D41 D(6,3,22,20) -71.9762 -DE/DX = 0.0 ! ! D42 D(6,3,22,23) 49.9072 -DE/DX = 0.0 ! ! D43 D(8,3,22,11) 51.6537 -DE/DX = 0.0 ! ! D44 D(8,3,22,20) 173.0777 -DE/DX = 0.0 ! ! D45 D(8,3,22,23) -65.0389 -DE/DX = 0.0 ! ! D46 D(1,4,12,10) 72.6318 -DE/DX = 0.0 ! ! D47 D(14,4,12,10) -26.0338 -DE/DX = 0.0 ! ! D48 D(1,4,14,11) -72.6274 -DE/DX = 0.0 ! ! D49 D(12,4,14,11) 26.036 -DE/DX = 0.0 ! ! D50 D(12,10,11,14) 0.004 -DE/DX = 0.0 ! ! D51 D(12,10,11,15) 116.5444 -DE/DX = 0.0 ! ! D52 D(12,10,11,22) -123.7547 -DE/DX = 0.0 ! ! D53 D(13,10,11,14) -116.536 -DE/DX = 0.0 ! ! D54 D(13,10,11,15) 0.0044 -DE/DX = 0.0 ! ! D55 D(13,10,11,22) 119.7053 -DE/DX = 0.0 ! ! D56 D(18,10,11,14) 123.7617 -DE/DX = 0.0 ! ! D57 D(18,10,11,15) -119.6979 -DE/DX = 0.0 ! ! D58 D(18,10,11,22) 0.003 -DE/DX = 0.0 ! ! D59 D(11,10,12,4) 24.0789 -DE/DX = 0.0 ! ! D60 D(13,10,12,4) 142.7911 -DE/DX = 0.0 ! ! D61 D(18,10,12,4) -101.4874 -DE/DX = 0.0 ! ! D62 D(11,10,18,2) -70.0281 -DE/DX = 0.0 ! ! D63 D(11,10,18,16) 32.6103 -DE/DX = 0.0 ! ! D64 D(11,10,18,19) -172.5781 -DE/DX = 0.0 ! ! D65 D(12,10,18,2) 54.9232 -DE/DX = 0.0 ! ! D66 D(12,10,18,16) 157.5616 -DE/DX = 0.0 ! ! D67 D(12,10,18,19) -47.6268 -DE/DX = 0.0 ! ! D68 D(13,10,18,2) 169.3531 -DE/DX = 0.0 ! ! D69 D(13,10,18,16) -88.0086 -DE/DX = 0.0 ! ! D70 D(13,10,18,19) 66.803 -DE/DX = 0.0 ! ! D71 D(10,11,14,4) -24.0843 -DE/DX = 0.0 ! ! D72 D(15,11,14,4) -142.7965 -DE/DX = 0.0 ! ! D73 D(22,11,14,4) 101.483 -DE/DX = 0.0 ! ! D74 D(10,11,22,3) 70.0257 -DE/DX = 0.0 ! ! D75 D(10,11,22,20) -32.6153 -DE/DX = 0.0 ! ! D76 D(10,11,22,23) 172.5758 -DE/DX = 0.0 ! ! D77 D(14,11,22,3) -54.9262 -DE/DX = 0.0 ! ! D78 D(14,11,22,20) -157.5671 -DE/DX = 0.0 ! ! D79 D(14,11,22,23) 47.6239 -DE/DX = 0.0 ! ! D80 D(15,11,22,3) -169.3563 -DE/DX = 0.0 ! ! D81 D(15,11,22,20) 88.0028 -DE/DX = 0.0 ! ! D82 D(15,11,22,23) -66.8062 -DE/DX = 0.0 ! ! D83 D(17,16,18,2) -100.8412 -DE/DX = 0.0 ! ! D84 D(17,16,18,10) 159.4811 -DE/DX = 0.0 ! ! D85 D(17,16,18,19) 5.5871 -DE/DX = 0.0 ! ! D86 D(20,16,18,2) 65.2487 -DE/DX = 0.0 ! ! D87 D(20,16,18,10) -34.429 -DE/DX = 0.0 ! ! D88 D(20,16,18,19) 171.677 -DE/DX = 0.0 ! ! D89 D(17,16,20,21) 0.0 -DE/DX = 0.0 ! ! D90 D(17,16,20,22) 166.1618 -DE/DX = 0.0 ! ! D91 D(18,16,20,21) -166.1622 -DE/DX = 0.0 ! ! D92 D(18,16,20,22) -0.0004 -DE/DX = 0.0 ! ! D93 D(16,20,22,3) -65.2498 -DE/DX = 0.0 ! ! D94 D(16,20,22,11) 34.431 -DE/DX = 0.0 ! ! D95 D(16,20,22,23) -171.6778 -DE/DX = 0.0 ! ! D96 D(21,20,22,3) 100.8396 -DE/DX = 0.0 ! ! D97 D(21,20,22,11) -159.4795 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) -5.5884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431361 -0.000003 0.335687 2 6 0 -0.740002 -0.694850 -0.997773 3 6 0 -0.740048 0.694368 -0.998076 4 1 0 -2.263676 0.000235 1.421482 5 1 0 -0.460293 -1.345024 -1.809899 6 1 0 -0.460406 1.344194 -1.810505 7 1 0 -3.508151 -0.000084 0.120905 8 8 0 -1.823152 1.147813 -0.248782 9 8 0 -1.823082 -1.148035 -0.248294 10 6 0 0.729880 -0.778744 1.440583 11 6 0 0.729834 0.779433 1.440241 12 1 0 -0.252982 -1.183164 1.706379 13 1 0 1.419469 -1.141380 2.215511 14 1 0 -0.253035 1.183907 1.705929 15 1 0 1.419463 1.142446 2.214958 16 6 0 2.118360 -0.703925 -0.657416 17 1 0 2.683752 -1.244578 -1.414001 18 6 0 1.176322 -1.364456 0.116491 19 1 0 1.074092 -2.444654 0.022703 20 6 0 2.118286 0.703830 -0.657732 21 1 0 2.683621 1.244202 -1.414561 22 6 0 1.176171 1.364603 0.115872 23 1 0 1.073829 2.444749 0.021617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263098 1.389218 0.000000 4 H 1.098667 2.942365 2.942367 0.000000 5 H 3.209008 1.077271 2.212790 3.937477 0.000000 6 H 3.208997 2.212782 1.077271 3.937479 2.689218 7 H 1.098001 3.065417 3.065416 1.800061 3.850494 8 O 1.424431 2.264864 1.392899 2.073832 3.241714 9 O 1.424435 1.392895 2.264859 2.073836 2.081972 10 C 3.438122 2.848363 3.205902 3.093308 3.507537 11 C 3.438127 3.205907 2.848365 3.093316 4.061173 12 H 2.832667 2.790712 3.328128 2.350423 3.526100 13 H 4.434566 3.897166 4.284931 3.936918 4.447347 14 H 2.832721 3.328193 2.790784 2.350461 4.335838 15 H 4.434602 4.284925 3.897159 3.936973 5.091214 16 C 4.709748 2.878570 3.200277 4.901010 2.896321 17 H 5.547500 3.492498 3.956629 5.836657 3.170464 18 C 3.863309 2.315654 3.025474 3.924151 2.527818 19 H 4.285146 2.719214 3.766504 4.367465 2.630960 20 C 4.709730 3.200273 2.878541 4.900997 3.489177 21 H 5.547473 3.956619 3.492462 5.836637 4.092014 22 C 3.863257 3.025437 2.315597 3.924113 3.705224 23 H 4.285068 3.766460 2.719146 4.367403 4.479995 6 7 8 9 10 6 H 0.000000 7 H 3.850477 0.000000 8 O 2.081975 2.072090 0.000000 9 O 3.241695 2.072089 2.295848 0.000000 10 C 4.061184 4.506525 3.617120 3.083229 0.000000 11 C 3.507560 4.506530 3.083220 3.617135 1.558178 12 H 4.335785 3.809138 3.423674 2.507429 1.095546 13 H 5.091248 5.474612 4.672017 4.072410 1.098886 14 H 3.526188 3.809188 2.507482 3.423739 2.211003 15 H 4.447354 5.474651 4.072419 4.672046 2.183152 16 C 3.489189 5.723531 4.373950 3.987428 2.516957 17 H 4.092027 6.499566 5.233876 4.656152 3.490454 18 C 3.705263 4.879120 3.929601 3.029246 1.515119 19 H 4.480034 5.194469 4.623154 3.185636 2.214524 20 C 2.896309 5.723510 3.987393 4.373949 2.920381 21 H 3.170438 6.499534 4.656108 5.233866 4.007650 22 C 2.527792 4.879064 3.029177 3.929565 2.558900 23 H 2.630925 5.194382 3.185539 4.623099 3.538739 11 12 13 14 15 11 C 0.000000 12 H 2.211005 0.000000 13 H 2.183154 1.748729 0.000000 14 H 1.095546 2.367071 2.909279 0.000000 15 H 1.098887 2.909327 2.283826 1.748736 0.000000 16 C 2.920364 3.382375 2.988900 3.843544 3.485409 17 H 4.007633 4.285435 3.844791 4.925061 4.523899 18 C 2.558891 2.145581 2.124798 3.326189 3.278298 19 H 3.538738 2.487418 2.574144 4.214377 4.218121 20 C 2.516944 3.843524 3.485494 3.382386 2.988827 21 H 3.490442 4.925039 4.523992 4.285446 3.844718 22 C 1.515121 3.326154 3.278357 2.145591 2.124783 23 H 2.214521 4.214333 4.218170 2.487408 2.574141 16 17 18 19 20 16 C 0.000000 17 H 1.088299 0.000000 18 C 1.386604 2.151540 0.000000 19 H 2.140840 2.468868 1.089071 0.000000 20 C 1.407755 2.165176 2.400943 3.386190 0.000000 21 H 2.165176 2.488780 3.379522 4.273637 1.088299 22 C 2.400938 3.379518 2.729059 3.811763 1.386603 23 H 3.386190 4.273639 3.811764 4.889403 2.140842 21 22 23 21 H 0.000000 22 C 2.151541 0.000000 23 H 2.468876 1.089070 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 2.404167 0.000013 0.418615 2 6 0 0.758511 0.694593 -0.970988 3 6 0 0.758511 -0.694625 -0.970956 4 1 0 2.200160 0.000043 1.498175 5 1 0 0.506223 1.344580 -1.792194 6 1 0 0.506248 -1.344637 -1.792150 7 1 0 3.487554 0.000007 0.240068 8 8 0 1.815856 -1.147924 -0.185648 9 8 0 1.815864 1.147924 -0.185715 10 6 0 -0.792321 0.779124 1.416677 11 6 0 -0.792327 -0.779053 1.416711 12 1 0 0.181090 1.183576 1.715191 13 1 0 -1.507498 1.141969 2.167954 14 1 0 0.181062 -1.183495 1.715312 15 1 0 -1.507566 -1.141856 2.167950 16 6 0 -2.109658 0.703844 -0.726692 17 1 0 -2.649335 1.244333 -1.501944 18 6 0 -1.194079 1.364531 0.078217 19 1 0 -1.088717 2.444703 -0.012349 20 6 0 -2.109631 -0.703911 -0.726667 21 1 0 -2.649286 -1.244447 -1.501901 22 6 0 -1.194019 -1.364528 0.078259 23 1 0 -1.088617 -2.444700 -0.012252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100722 1.0127362 0.9486743 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00006 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00003 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00007 0.00000 0.00000 -0.00008 5 2PZ -0.00003 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00046 -0.00282 -0.01350 0.00274 0.00000 7 3PX 0.00007 0.00042 0.00060 -0.00136 0.00000 8 3PY -0.00112 0.00018 0.00000 0.00000 -0.00025 9 3PZ 0.00009 0.00057 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00006 0.00038 -0.00875 0.00003 0.00000 12 4ZZ 0.00002 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00002 0.00000 0.00000 -0.00002 14 4XZ 0.00002 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00016 0.00003 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70192 0.70249 17 2S 0.00021 0.00023 -0.00038 0.03460 0.03561 18 2PX 0.00024 0.00012 0.00006 0.00041 0.00036 19 2PY 0.00011 0.00010 0.00014 0.00024 -0.00010 20 2PZ 0.00018 0.00009 0.00002 0.00060 0.00067 21 3S -0.00198 -0.00108 0.00089 -0.00716 -0.01899 22 3PX -0.00107 -0.00028 0.00066 0.00005 -0.00024 23 3PY -0.00049 -0.00042 -0.00057 -0.00047 0.00480 24 3PZ -0.00095 -0.00016 0.00080 -0.00080 -0.00264 25 4XX 0.00012 0.00004 0.00007 -0.00639 -0.00611 26 4YY 0.00015 -0.00003 -0.00003 -0.00645 -0.00590 27 4ZZ 0.00007 0.00000 -0.00003 -0.00635 -0.00605 28 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 29 4XZ 0.00007 0.00003 0.00018 0.00019 0.00019 30 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00001 -0.00012 0.70215 -0.70226 32 2S -0.00013 0.00028 -0.00038 0.03461 -0.03560 33 2PX -0.00019 0.00019 0.00006 0.00041 -0.00036 34 2PY 0.00007 -0.00013 -0.00014 -0.00024 -0.00010 35 2PZ -0.00015 0.00015 0.00002 0.00060 -0.00067 36 3S 0.00153 -0.00166 0.00089 -0.00716 0.01899 37 3PX 0.00092 -0.00061 0.00066 0.00005 0.00024 38 3PY -0.00033 0.00055 0.00057 0.00047 0.00480 39 3PZ 0.00085 -0.00046 0.00080 -0.00080 0.00264 40 4XX -0.00010 0.00008 0.00007 -0.00639 0.00611 41 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 42 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 43 4XY 0.00003 -0.00008 0.00004 -0.00009 -0.00002 44 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 45 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00002 0.00011 -0.00007 -0.00013 0.00000 47 2S 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0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75709 20 2PZ 0.65430 21 3S 0.49498 22 3PX 0.25387 23 3PY 0.17399 24 3PZ 0.26762 25 4XX -0.00743 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75709 35 2PZ 0.65429 36 3S 0.49498 37 3PX 0.25387 38 3PY 0.17399 39 3PZ 0.26761 40 4XX -0.00743 41 4YY 0.00527 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54161 47 2S 0.31783 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54013 53 2S 0.30934 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93697 57 2PY 0.96356 58 2PZ 1.01237 59 3S 1.00625 60 3PX 0.52121 61 3PY 0.55960 62 3PZ 0.56880 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93696 72 2PY 0.96357 73 2PZ 1.01236 74 3S 1.00625 75 3PX 0.52121 76 3PY 0.55960 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58934 90 3PX 0.33284 91 3PY 0.27010 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58934 105 3PX 0.33283 106 3PY 0.27010 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00969 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32147 116 13 H 1S 0.52953 117 2S 0.32409 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99191 123 2S 0.70501 124 2PX 0.64895 125 2PY 0.74795 126 2PZ 0.68315 127 3S 0.50002 128 3PX 0.32197 129 3PY 0.20203 130 3PZ 0.30110 131 4XX -0.01176 132 4YY 0.00155 133 4ZZ -0.00528 134 4XY 0.00869 135 4XZ 0.00540 136 4YZ 0.00997 137 17 H 1S 0.53307 138 2S 0.35110 139 18 C 1S 1.99262 140 2S 0.70383 141 2PX 0.61235 142 2PY 0.72535 143 2PZ 0.68244 144 3S 0.59619 145 3PX 0.32768 146 3PY 0.24310 147 3PZ 0.25795 148 4XX -0.01515 149 4YY 0.01157 150 4ZZ -0.00535 151 4XY 0.00395 152 4XZ 0.00662 153 4YZ 0.00631 154 19 H 1S 0.53359 155 2S 0.34361 156 20 C 1S 1.99191 157 2S 0.70501 158 2PX 0.64895 159 2PY 0.74795 160 2PZ 0.68315 161 3S 0.50002 162 3PX 0.32197 163 3PY 0.20203 164 3PZ 0.30110 165 4XX -0.01176 166 4YY 0.00155 167 4ZZ -0.00528 168 4XY 0.00869 169 4XZ 0.00540 170 4YZ 0.00997 171 21 H 1S 0.53307 172 2S 0.35110 173 22 C 1S 1.99262 174 2S 0.70383 175 2PX 0.61236 176 2PY 0.72535 177 2PZ 0.68244 178 3S 0.59619 179 3PX 0.32767 180 3PY 0.24311 181 3PZ 0.25795 182 4XX -0.01515 183 4YY 0.01157 184 4ZZ -0.00535 185 4XY 0.00395 186 4XZ 0.00662 187 4YZ 0.00631 188 23 H 1S 0.53359 189 2S 0.34361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669057 -0.058175 -0.058176 0.360626 0.005649 0.005649 2 C -0.058175 4.923715 0.490227 0.004887 0.381029 -0.042179 3 C -0.058176 0.490227 4.923718 0.004887 -0.042178 0.381030 4 H 0.360626 0.004887 0.004887 0.665517 -0.000394 -0.000394 5 H 0.005649 0.381029 -0.042178 -0.000394 0.540697 -0.000191 6 H 0.005649 -0.042179 0.381030 -0.000394 -0.000191 0.540700 7 H 0.366220 0.003982 0.003982 -0.072755 0.000081 0.000081 8 O 0.255655 -0.039175 0.230645 -0.050938 0.002500 -0.036733 9 O 0.255654 0.230648 -0.039176 -0.050937 -0.036733 0.002500 10 C -0.000447 -0.004118 -0.014420 0.000523 0.000461 0.000286 11 C -0.000447 -0.014421 -0.004121 0.000522 0.000286 0.000461 12 H -0.000292 -0.010510 0.000553 -0.001804 0.000522 -0.000050 13 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 14 H -0.000292 0.000553 -0.010507 -0.001803 -0.000050 0.000522 15 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 16 C -0.000126 -0.016892 -0.022833 -0.000062 -0.004214 0.002106 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 C 0.000261 0.109652 -0.006324 0.000714 -0.018625 0.001041 19 H -0.000038 -0.008901 0.001099 0.000009 -0.000380 -0.000034 20 C -0.000126 -0.022835 -0.016897 -0.000062 0.002106 -0.004214 21 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 22 C 0.000261 -0.006324 0.109657 0.000714 0.001041 -0.018628 23 H -0.000038 0.001100 -0.008902 0.000009 -0.000034 -0.000380 7 8 9 10 11 12 1 C 0.366220 0.255655 0.255654 -0.000447 -0.000447 -0.000292 2 C 0.003982 -0.039175 0.230648 -0.004118 -0.014421 -0.010510 3 C 0.003982 0.230645 -0.039176 -0.014420 -0.004121 0.000553 4 H -0.072755 -0.050938 -0.050937 0.000523 0.000522 -0.001804 5 H 0.000081 0.002500 -0.036733 0.000461 0.000286 0.000522 6 H 0.000081 -0.036733 0.002500 0.000286 0.000461 -0.000050 7 H 0.618323 -0.035476 -0.035476 0.000065 0.000065 0.000259 8 O -0.035476 8.190568 -0.042485 0.000320 -0.004498 0.000124 9 O -0.035476 -0.042485 8.190563 -0.004499 0.000320 0.013082 10 C 0.000065 0.000320 -0.004499 5.060584 0.333678 0.352746 11 C 0.000065 -0.004498 0.000320 0.333678 5.060584 -0.027674 12 H 0.000259 0.000124 0.013082 0.352746 -0.027674 0.605944 13 H -0.000002 -0.000028 0.000029 0.375820 -0.034061 -0.042570 14 H 0.000259 0.013079 0.000124 -0.027675 0.352747 -0.012411 15 H -0.000002 0.000029 -0.000028 -0.034060 0.375820 0.004405 16 C 0.000006 0.000474 0.000580 -0.023519 -0.031231 0.003493 17 H 0.000000 0.000001 -0.000014 0.005698 -0.000156 -0.000199 18 C -0.000074 -0.000388 -0.010796 0.374478 -0.033024 -0.033817 19 H 0.000000 -0.000011 0.000523 -0.051200 0.005215 -0.000666 20 C 0.000006 0.000580 0.000474 -0.031231 -0.023518 0.001074 21 H 0.000000 -0.000014 0.000001 -0.000156 0.005698 0.000017 22 C -0.000074 -0.010797 -0.000388 -0.033023 0.374476 0.001388 23 H 0.000000 0.000524 -0.000011 0.005215 -0.051200 -0.000156 13 14 15 16 17 18 1 C -0.000014 -0.000292 -0.000014 -0.000126 0.000000 0.000261 2 C 0.002064 0.000553 0.000341 -0.016892 0.000631 0.109652 3 C 0.000341 -0.010507 0.002064 -0.022833 -0.000074 -0.006324 4 H 0.000088 -0.001803 0.000088 -0.000062 0.000000 0.000714 5 H -0.000059 -0.000050 0.000003 -0.004214 0.000298 -0.018625 6 H 0.000003 0.000522 -0.000059 0.002106 0.000020 0.001041 7 H -0.000002 0.000259 -0.000002 0.000006 0.000000 -0.000074 8 O -0.000028 0.013079 0.000029 0.000474 0.000001 -0.000388 9 O 0.000029 0.000124 -0.000028 0.000580 -0.000014 -0.010796 10 C 0.375820 -0.027675 -0.034060 -0.023519 0.005698 0.374478 11 C -0.034061 0.352747 0.375820 -0.031231 -0.000156 -0.033024 12 H -0.042570 -0.012411 0.004405 0.003493 -0.000199 -0.033817 13 H 0.602096 0.004405 -0.012447 -0.005862 -0.000050 -0.039434 14 H 0.004405 0.605941 -0.042568 0.001074 0.000017 0.001389 15 H -0.012447 -0.042568 0.602095 0.001688 -0.000001 0.002384 16 C -0.005862 0.001074 0.001688 4.906221 0.367130 0.553426 17 H -0.000050 0.000017 -0.000001 0.367130 0.624220 -0.052127 18 C -0.039434 0.001389 0.002384 0.553426 -0.052127 4.999262 19 H -0.000657 -0.000156 -0.000112 -0.042416 -0.007995 0.361913 20 C 0.001688 0.003493 -0.005864 0.509925 -0.051751 -0.043944 21 H -0.000001 -0.000199 -0.000050 -0.051751 -0.007408 0.006077 22 C 0.002384 -0.033815 -0.039435 -0.043943 0.006077 -0.022710 23 H -0.000112 -0.000666 -0.000656 0.007379 -0.000145 0.000137 19 20 21 22 23 1 C -0.000038 -0.000126 0.000000 0.000261 -0.000038 2 C -0.008901 -0.022835 -0.000074 -0.006324 0.001100 3 C 0.001099 -0.016897 0.000631 0.109657 -0.008902 4 H 0.000009 -0.000062 0.000000 0.000714 0.000009 5 H -0.000380 0.002106 0.000020 0.001041 -0.000034 6 H -0.000034 -0.004214 0.000298 -0.018628 -0.000380 7 H 0.000000 0.000006 0.000000 -0.000074 0.000000 8 O -0.000011 0.000580 -0.000014 -0.010797 0.000524 9 O 0.000523 0.000474 0.000001 -0.000388 -0.000011 10 C -0.051200 -0.031231 -0.000156 -0.033023 0.005215 11 C 0.005215 -0.023518 0.005698 0.374476 -0.051200 12 H -0.000666 0.001074 0.000017 0.001388 -0.000156 13 H -0.000657 0.001688 -0.000001 0.002384 -0.000112 14 H -0.000156 0.003493 -0.000199 -0.033815 -0.000666 15 H -0.000112 -0.005864 -0.000050 -0.039435 -0.000656 16 C -0.042416 0.509925 -0.051751 -0.043943 0.007379 17 H -0.007995 -0.051751 -0.007408 0.006077 -0.000145 18 C 0.361913 -0.043944 0.006077 -0.022710 0.000137 19 H 0.613634 0.007379 -0.000145 0.000137 -0.000004 20 C 0.007379 4.906238 0.367131 0.553418 -0.042416 21 H -0.000145 0.367131 0.624220 -0.052128 -0.007995 22 C 0.000137 0.553418 -0.052128 4.999270 0.361914 23 H -0.000004 -0.042416 -0.007995 0.361914 0.613633 Mulliken charges: 1 1 C 0.199154 2 C 0.074775 3 C 0.074773 4 H 0.140561 5 H 0.168164 6 H 0.168163 7 H 0.150527 8 O -0.473958 9 O -0.473957 10 C -0.285527 11 C -0.285523 12 H 0.146541 13 H 0.146377 14 H 0.146539 15 H 0.146378 16 C -0.110654 17 H 0.115827 18 C -0.149470 19 H 0.122803 20 C -0.110654 21 H 0.115826 22 C -0.149471 23 H 0.122805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490243 2 C 0.242939 3 C 0.242936 8 O -0.473958 9 O -0.473957 10 C 0.007391 11 C 0.007394 16 C 0.005173 18 C -0.026667 20 C 0.005172 22 C -0.026666 Electronic spatial extent (au): = 1462.8836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= 2.5919 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3333 YYY= -0.0003 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0002 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0001 YYZ= -4.6296 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3603 YYYY= -454.0213 ZZZZ= -400.8056 XXXY= 0.0002 XXXZ= 25.2431 YYYX= -0.0003 YYYZ= 0.0001 ZZZX= -1.4207 ZZZY= -0.0004 XXYY= -270.3084 XXZZ= -230.4607 YYZZ= -137.0168 XXYZ= 0.0005 YYXZ= 2.4750 ZZXY= -0.0003 N-N= 6.505327365979D+02 E-N=-2.466034033896D+03 KE= 4.958567282317D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026210 2 O -19.176831 29.026293 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107170 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400529 15 O -0.765910 1.721691 16 O -0.733695 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756568 20 O -0.603988 1.457180 21 O -0.584675 1.408521 22 O -0.532373 1.336098 23 O -0.511536 1.178835 24 O -0.494177 0.996015 25 O -0.470195 1.352495 26 O -0.446714 1.573906 27 O -0.443552 1.142780 28 O -0.441051 1.573979 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719194 32 O -0.384146 1.292269 33 O -0.373286 1.574910 34 O -0.355257 2.366919 35 O -0.348815 1.413639 36 O -0.328580 1.796849 37 O -0.319424 1.470111 38 O -0.317078 1.391306 39 O -0.286259 1.368464 40 O -0.198004 1.279519 41 O -0.185596 1.798746 42 V -0.006986 1.479528 43 V 0.010187 1.673708 44 V 0.083784 0.940030 45 V 0.112324 0.984452 46 V 0.119131 1.770393 47 V 0.122473 1.842700 48 V 0.123160 1.000008 49 V 0.135170 1.073442 50 V 0.144245 1.535423 51 V 0.145259 1.041204 52 V 0.163940 1.653320 53 V 0.171443 1.388437 54 V 0.177647 1.367761 55 V 0.192699 1.270980 56 V 0.197769 2.353250 57 V 0.203002 1.219673 58 V 0.228869 1.314634 59 V 0.236120 1.143556 60 V 0.242718 1.412509 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479594 64 V 0.326618 1.752221 65 V 0.370135 2.525704 66 V 0.432161 1.929596 67 V 0.473979 1.814285 68 V 0.477974 1.842653 69 V 0.491398 1.616000 70 V 0.508302 2.036335 71 V 0.523168 2.095561 72 V 0.546530 2.522658 73 V 0.547873 1.755779 74 V 0.548669 2.108154 75 V 0.568904 2.371508 76 V 0.579347 2.171883 77 V 0.607436 2.323845 78 V 0.613355 1.950979 79 V 0.618228 1.942451 80 V 0.636306 2.358890 81 V 0.663090 2.521671 82 V 0.678634 2.532031 83 V 0.712831 2.399496 84 V 0.722927 2.418494 85 V 0.740943 2.512538 86 V 0.751900 2.579602 87 V 0.775360 2.174407 88 V 0.795752 2.393726 89 V 0.798774 2.614824 90 V 0.810696 2.533182 91 V 0.828476 2.500806 92 V 0.842089 2.285702 93 V 0.854433 2.766060 94 V 0.864506 2.706420 95 V 0.880608 2.597124 96 V 0.884454 2.489094 97 V 0.885198 2.710960 98 V 0.887090 2.868362 99 V 0.898055 2.577259 100 V 0.913839 2.700583 101 V 0.937169 2.656015 102 V 0.940299 2.589385 103 V 0.951231 2.714962 104 V 1.007936 2.256277 105 V 1.014394 2.336099 106 V 1.022961 2.836237 107 V 1.027238 2.465143 108 V 1.092085 3.076103 109 V 1.099201 2.654243 110 V 1.114147 2.823437 111 V 1.149211 2.615998 112 V 1.151853 2.999967 113 V 1.189445 2.470871 114 V 1.204049 2.548118 115 V 1.251270 2.394747 116 V 1.264398 2.522636 117 V 1.367270 2.620174 118 V 1.370441 2.851781 119 V 1.398334 2.557569 120 V 1.427079 2.655347 121 V 1.432160 2.569733 122 V 1.438590 2.643685 123 V 1.475740 2.604532 124 V 1.492043 2.727385 125 V 1.526425 2.731796 126 V 1.585281 2.729113 127 V 1.639983 2.848153 128 V 1.661086 2.867818 129 V 1.720437 2.847521 130 V 1.723416 2.956249 131 V 1.758456 2.890049 132 V 1.770893 3.084045 133 V 1.794192 3.089686 134 V 1.860013 3.080351 135 V 1.877775 3.223074 136 V 1.885340 3.369063 137 V 1.908417 3.243894 138 V 1.935610 3.247700 139 V 1.958246 3.419516 140 V 1.976516 3.549590 141 V 1.978374 3.699071 142 V 1.981021 3.551918 143 V 2.000540 3.502522 144 V 2.019371 3.666305 145 V 2.041581 3.521368 146 V 2.088895 3.490921 147 V 2.120235 3.689742 148 V 2.140819 3.517845 149 V 2.160227 3.640703 150 V 2.230106 3.505943 151 V 2.254876 3.549623 152 V 2.262028 3.557643 153 V 2.279880 3.600170 154 V 2.291941 3.680048 155 V 2.309598 3.817647 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401511 3.844979 159 V 2.434366 3.875127 160 V 2.448094 3.771410 161 V 2.451439 3.854166 162 V 2.484078 3.927511 163 V 2.522270 3.909307 164 V 2.545385 4.007286 165 V 2.598902 4.362551 166 V 2.627405 4.427867 167 V 2.645180 4.262195 168 V 2.675689 4.223214 169 V 2.692960 4.304456 170 V 2.694418 4.369072 171 V 2.736156 4.291620 172 V 2.765937 4.303072 173 V 2.803888 4.577624 174 V 2.866864 4.485897 175 V 2.879939 4.651900 176 V 2.944567 4.768118 177 V 3.105772 4.916571 178 V 3.131194 4.838746 179 V 4.006240 10.862526 180 V 4.105768 10.794570 181 V 4.127666 10.147708 182 V 4.252017 10.394698 183 V 4.268091 10.250125 184 V 4.362063 10.479352 185 V 4.370176 10.258836 186 V 4.448571 10.340540 187 V 4.489348 10.367745 188 V 4.649655 10.705342 189 V 4.874516 11.552586 Total kinetic energy from orbitals= 4.958567282317D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|ST4215|17-O ct-2017|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,-2.4313609543,-0.0000025319,0.3356868275|C,-0.740002401,-0.6948497 839,-0.9977727129|C,-0.7400481117,0.6943684695,-0.998076051|H,-2.26367 56628,0.0002345897,1.4214816045|H,-0.4602925009,-1.3450238557,-1.80989 85673|H,-0.4604061783,1.3441937581,-1.8105045829|H,-3.5081505568,-0.00 00839024,0.1209045361|O,-1.8231523182,1.1478133669,-0.2487820654|O,-1. 8230823609,-1.1480347315,-0.2482944892|C,0.7298804359,-0.7787444641,1. 4405828745|C,0.7298341275,0.779433123,1.4402411851|H,-0.2529819272,-1. 1831636496,1.7063790294|H,1.4194694537,-1.1413798781,2.2155109835|H,-0 .2530353676,1.1839072411,1.7059292968|H,1.4194626822,1.1424458234,2.21 49580643|C,2.1183604503,-0.7039253895,-0.6574161597|H,2.6837520423,-1. 2445782925,-1.4140014972|C,1.1763218209,-1.3644560209,0.1164913328|H,1 .0740917468,-2.4446539226,0.0227032382|C,2.1182863715,0.7038296417,-0. 6577323495|H,2.683621148,1.2442019306,-1.4145607669|C,1.1761710488,1.3 646025149,0.1158724978|H,1.0738290119,2.4447489639,0.0216167715||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=8.459e-009|RMSF=1.37 1e-006|Dipole=-0.1112218,-0.0000252,-0.1023443|Quadrupole=-1.0480793,- 1.3272667,2.3753461,-0.0004907,-2.0464041,0.0007254|PG=C01 [X(C9H12O2) ]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 21 minutes 4.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 12:52:36 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=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:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4313609543,-0.0000025319,0.3356868275 C,0,-0.740002401,-0.6948497839,-0.9977727129 C,0,-0.7400481117,0.6943684695,-0.998076051 H,0,-2.2636756628,0.0002345897,1.4214816045 H,0,-0.4602925009,-1.3450238557,-1.8098985673 H,0,-0.4604061783,1.3441937581,-1.8105045829 H,0,-3.5081505568,-0.0000839024,0.1209045361 O,0,-1.8231523182,1.1478133669,-0.2487820654 O,0,-1.8230823609,-1.1480347315,-0.2482944892 C,0,0.7298804359,-0.7787444641,1.4405828745 C,0,0.7298341275,0.779433123,1.4402411851 H,0,-0.2529819272,-1.1831636496,1.7063790294 H,0,1.4194694537,-1.1413798781,2.2155109835 H,0,-0.2530353676,1.1839072411,1.7059292968 H,0,1.4194626822,1.1424458234,2.2149580643 C,0,2.1183604503,-0.7039253895,-0.6574161597 H,0,2.6837520423,-1.2445782925,-1.4140014972 C,0,1.1763218209,-1.3644560209,0.1164913328 H,0,1.0740917468,-2.4446539226,0.0227032382 C,0,2.1182863715,0.7038296417,-0.6577323495 H,0,2.683621148,1.2442019306,-1.4145607669 C,0,1.1761710488,1.3646025149,0.1158724978 H,0,1.0738290119,2.4447489639,0.0216167715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,22) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(4,12) 2.3504 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.3505 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.5151 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.3866 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.4078 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0891 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0883 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3866 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0596 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8871 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8871 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7874 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7871 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3909 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1125 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9926 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 106.8159 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2783 calculate D2E/DX2 analytically ! ! A11 A(5,2,18) 88.4735 calculate D2E/DX2 analytically ! ! A12 A(9,2,18) 106.8872 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1117 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9927 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 106.8167 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2782 calculate D2E/DX2 analytically ! ! A17 A(6,3,22) 88.475 calculate D2E/DX2 analytically ! ! A18 A(8,3,22) 106.886 calculate D2E/DX2 analytically ! ! A19 A(1,4,12) 104.4922 calculate D2E/DX2 analytically ! ! A20 A(1,4,14) 104.4934 calculate D2E/DX2 analytically ! ! A21 A(12,4,14) 60.4686 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8832 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8833 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 111.6648 calculate D2E/DX2 analytically ! ! A25 A(11,10,13) 109.2795 calculate D2E/DX2 analytically ! ! A26 A(11,10,18) 112.7304 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 105.6689 calculate D2E/DX2 analytically ! ! A28 A(12,10,18) 109.4918 calculate D2E/DX2 analytically ! ! A29 A(13,10,18) 107.6862 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 111.6646 calculate D2E/DX2 analytically ! ! A31 A(10,11,15) 109.2793 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 112.7308 calculate D2E/DX2 analytically ! ! A33 A(14,11,15) 105.6694 calculate D2E/DX2 analytically ! ! A34 A(14,11,22) 109.4924 calculate D2E/DX2 analytically ! ! A35 A(15,11,22) 107.6849 calculate D2E/DX2 analytically ! ! A36 A(4,12,10) 123.5183 calculate D2E/DX2 analytically ! ! A37 A(4,14,11) 123.516 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 120.2858 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 119.7792 calculate D2E/DX2 analytically ! ! A40 A(18,16,20) 118.4542 calculate D2E/DX2 analytically ! ! A41 A(2,18,10) 93.7205 calculate D2E/DX2 analytically ! ! A42 A(2,18,16) 98.9697 calculate D2E/DX2 analytically ! ! A43 A(2,18,19) 99.6535 calculate D2E/DX2 analytically ! ! A44 A(10,18,16) 120.2514 calculate D2E/DX2 analytically ! ! A45 A(10,18,19) 115.5329 calculate D2E/DX2 analytically ! ! A46 A(16,18,19) 119.2219 calculate D2E/DX2 analytically ! ! A47 A(16,20,21) 119.7791 calculate D2E/DX2 analytically ! ! A48 A(16,20,22) 118.4539 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 120.286 calculate D2E/DX2 analytically ! ! A50 A(3,22,11) 93.7228 calculate D2E/DX2 analytically ! ! A51 A(3,22,20) 98.9709 calculate D2E/DX2 analytically ! ! A52 A(3,22,23) 99.6525 calculate D2E/DX2 analytically ! ! A53 A(11,22,20) 120.2503 calculate D2E/DX2 analytically ! ! A54 A(11,22,23) 115.5325 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 119.2223 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,12) 148.662 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,14) -148.6618 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,12) -90.3179 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,14) -27.6417 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,12) 27.6423 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,14) 90.3185 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4392 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3772 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0572 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4387 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3778 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0576 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.002 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6796 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,22) -101.1734 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.677 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0006 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,22) 115.1476 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,6) 101.1751 calculate D2E/DX2 analytically ! ! D20 D(18,2,3,8) -115.1472 calculate D2E/DX2 analytically ! ! D21 D(18,2,3,22) -0.0003 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6575 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4483 calculate D2E/DX2 analytically ! ! D24 D(18,2,9,1) 109.4443 calculate D2E/DX2 analytically ! ! D25 D(3,2,18,10) 64.9023 calculate D2E/DX2 analytically ! ! D26 D(3,2,18,16) -56.5221 calculate D2E/DX2 analytically ! ! D27 D(3,2,18,19) -178.405 calculate D2E/DX2 analytically ! ! D28 D(5,2,18,10) -166.5983 calculate D2E/DX2 analytically ! ! D29 D(5,2,18,16) 71.9772 calculate D2E/DX2 analytically ! ! D30 D(5,2,18,19) -49.9057 calculate D2E/DX2 analytically ! ! D31 D(9,2,18,10) -51.6525 calculate D2E/DX2 analytically ! ! D32 D(9,2,18,16) -173.0769 calculate D2E/DX2 analytically ! ! D33 D(9,2,18,19) 65.0402 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6565 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4458 calculate D2E/DX2 analytically ! ! D36 D(22,3,8,1) -109.4457 calculate D2E/DX2 analytically ! ! D37 D(2,3,22,11) -64.9011 calculate D2E/DX2 analytically ! ! D38 D(2,3,22,20) 56.523 calculate D2E/DX2 analytically ! ! D39 D(2,3,22,23) 178.4063 calculate D2E/DX2 analytically ! ! D40 D(6,3,22,11) 166.5997 calculate D2E/DX2 analytically ! ! D41 D(6,3,22,20) -71.9762 calculate D2E/DX2 analytically ! ! D42 D(6,3,22,23) 49.9072 calculate D2E/DX2 analytically ! ! D43 D(8,3,22,11) 51.6537 calculate D2E/DX2 analytically ! ! D44 D(8,3,22,20) 173.0777 calculate D2E/DX2 analytically ! ! D45 D(8,3,22,23) -65.0389 calculate D2E/DX2 analytically ! ! D46 D(1,4,12,10) 72.6318 calculate D2E/DX2 analytically ! ! D47 D(14,4,12,10) -26.0338 calculate D2E/DX2 analytically ! ! D48 D(1,4,14,11) -72.6274 calculate D2E/DX2 analytically ! ! D49 D(12,4,14,11) 26.036 calculate D2E/DX2 analytically ! ! D50 D(12,10,11,14) 0.004 calculate D2E/DX2 analytically ! ! D51 D(12,10,11,15) 116.5444 calculate D2E/DX2 analytically ! ! D52 D(12,10,11,22) -123.7547 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,14) -116.536 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,15) 0.0044 calculate D2E/DX2 analytically ! ! D55 D(13,10,11,22) 119.7053 calculate D2E/DX2 analytically ! ! D56 D(18,10,11,14) 123.7617 calculate D2E/DX2 analytically ! ! D57 D(18,10,11,15) -119.6979 calculate D2E/DX2 analytically ! ! D58 D(18,10,11,22) 0.003 calculate D2E/DX2 analytically ! ! D59 D(11,10,12,4) 24.0789 calculate D2E/DX2 analytically ! ! D60 D(13,10,12,4) 142.7911 calculate D2E/DX2 analytically ! ! D61 D(18,10,12,4) -101.4874 calculate D2E/DX2 analytically ! ! D62 D(11,10,18,2) -70.0281 calculate D2E/DX2 analytically ! ! D63 D(11,10,18,16) 32.6103 calculate D2E/DX2 analytically ! ! D64 D(11,10,18,19) -172.5781 calculate D2E/DX2 analytically ! ! D65 D(12,10,18,2) 54.9232 calculate D2E/DX2 analytically ! ! D66 D(12,10,18,16) 157.5616 calculate D2E/DX2 analytically ! ! D67 D(12,10,18,19) -47.6268 calculate D2E/DX2 analytically ! ! D68 D(13,10,18,2) 169.3531 calculate D2E/DX2 analytically ! ! D69 D(13,10,18,16) -88.0086 calculate D2E/DX2 analytically ! ! D70 D(13,10,18,19) 66.803 calculate D2E/DX2 analytically ! ! D71 D(10,11,14,4) -24.0843 calculate D2E/DX2 analytically ! ! D72 D(15,11,14,4) -142.7965 calculate D2E/DX2 analytically ! ! D73 D(22,11,14,4) 101.483 calculate D2E/DX2 analytically ! ! D74 D(10,11,22,3) 70.0257 calculate D2E/DX2 analytically ! ! D75 D(10,11,22,20) -32.6153 calculate D2E/DX2 analytically ! ! D76 D(10,11,22,23) 172.5758 calculate D2E/DX2 analytically ! ! D77 D(14,11,22,3) -54.9262 calculate D2E/DX2 analytically ! ! D78 D(14,11,22,20) -157.5671 calculate D2E/DX2 analytically ! ! D79 D(14,11,22,23) 47.6239 calculate D2E/DX2 analytically ! ! D80 D(15,11,22,3) -169.3563 calculate D2E/DX2 analytically ! ! D81 D(15,11,22,20) 88.0028 calculate D2E/DX2 analytically ! ! D82 D(15,11,22,23) -66.8062 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,2) -100.8412 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,10) 159.4811 calculate D2E/DX2 analytically ! ! D85 D(17,16,18,19) 5.5871 calculate D2E/DX2 analytically ! ! D86 D(20,16,18,2) 65.2487 calculate D2E/DX2 analytically ! ! D87 D(20,16,18,10) -34.429 calculate D2E/DX2 analytically ! ! D88 D(20,16,18,19) 171.677 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,21) 0.0 calculate D2E/DX2 analytically ! ! D90 D(17,16,20,22) 166.1618 calculate D2E/DX2 analytically ! ! D91 D(18,16,20,21) -166.1622 calculate D2E/DX2 analytically ! ! D92 D(18,16,20,22) -0.0004 calculate D2E/DX2 analytically ! ! D93 D(16,20,22,3) -65.2498 calculate D2E/DX2 analytically ! ! D94 D(16,20,22,11) 34.431 calculate D2E/DX2 analytically ! ! D95 D(16,20,22,23) -171.6778 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,3) 100.8396 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,11) -159.4795 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) -5.5884 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 -2.431361 -0.000003 0.335687 2 6 0 -0.740002 -0.694850 -0.997773 3 6 0 -0.740048 0.694368 -0.998076 4 1 0 -2.263676 0.000235 1.421482 5 1 0 -0.460293 -1.345024 -1.809899 6 1 0 -0.460406 1.344194 -1.810505 7 1 0 -3.508151 -0.000084 0.120905 8 8 0 -1.823152 1.147813 -0.248782 9 8 0 -1.823082 -1.148035 -0.248294 10 6 0 0.729880 -0.778744 1.440583 11 6 0 0.729834 0.779433 1.440241 12 1 0 -0.252982 -1.183164 1.706379 13 1 0 1.419469 -1.141380 2.215511 14 1 0 -0.253035 1.183907 1.705929 15 1 0 1.419463 1.142446 2.214958 16 6 0 2.118360 -0.703925 -0.657416 17 1 0 2.683752 -1.244578 -1.414001 18 6 0 1.176322 -1.364456 0.116491 19 1 0 1.074092 -2.444654 0.022703 20 6 0 2.118286 0.703830 -0.657732 21 1 0 2.683621 1.244202 -1.414561 22 6 0 1.176171 1.364603 0.115872 23 1 0 1.073829 2.444749 0.021617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263098 1.389218 0.000000 4 H 1.098667 2.942365 2.942367 0.000000 5 H 3.209008 1.077271 2.212790 3.937477 0.000000 6 H 3.208997 2.212782 1.077271 3.937479 2.689218 7 H 1.098001 3.065417 3.065416 1.800061 3.850494 8 O 1.424431 2.264864 1.392899 2.073832 3.241714 9 O 1.424435 1.392895 2.264859 2.073836 2.081972 10 C 3.438122 2.848363 3.205902 3.093308 3.507537 11 C 3.438127 3.205907 2.848365 3.093316 4.061173 12 H 2.832667 2.790712 3.328128 2.350423 3.526100 13 H 4.434566 3.897166 4.284931 3.936918 4.447347 14 H 2.832721 3.328193 2.790784 2.350461 4.335838 15 H 4.434602 4.284925 3.897159 3.936973 5.091214 16 C 4.709748 2.878570 3.200277 4.901010 2.896321 17 H 5.547500 3.492498 3.956629 5.836657 3.170464 18 C 3.863309 2.315654 3.025474 3.924151 2.527818 19 H 4.285146 2.719214 3.766504 4.367465 2.630960 20 C 4.709730 3.200273 2.878541 4.900997 3.489177 21 H 5.547473 3.956619 3.492462 5.836637 4.092014 22 C 3.863257 3.025437 2.315597 3.924113 3.705224 23 H 4.285068 3.766460 2.719146 4.367403 4.479995 6 7 8 9 10 6 H 0.000000 7 H 3.850477 0.000000 8 O 2.081975 2.072090 0.000000 9 O 3.241695 2.072089 2.295848 0.000000 10 C 4.061184 4.506525 3.617120 3.083229 0.000000 11 C 3.507560 4.506530 3.083220 3.617135 1.558178 12 H 4.335785 3.809138 3.423674 2.507429 1.095546 13 H 5.091248 5.474612 4.672017 4.072410 1.098886 14 H 3.526188 3.809188 2.507482 3.423739 2.211003 15 H 4.447354 5.474651 4.072419 4.672046 2.183152 16 C 3.489189 5.723531 4.373950 3.987428 2.516957 17 H 4.092027 6.499566 5.233876 4.656152 3.490454 18 C 3.705263 4.879120 3.929601 3.029246 1.515119 19 H 4.480034 5.194469 4.623154 3.185636 2.214524 20 C 2.896309 5.723510 3.987393 4.373949 2.920381 21 H 3.170438 6.499534 4.656108 5.233866 4.007650 22 C 2.527792 4.879064 3.029177 3.929565 2.558900 23 H 2.630925 5.194382 3.185539 4.623099 3.538739 11 12 13 14 15 11 C 0.000000 12 H 2.211005 0.000000 13 H 2.183154 1.748729 0.000000 14 H 1.095546 2.367071 2.909279 0.000000 15 H 1.098887 2.909327 2.283826 1.748736 0.000000 16 C 2.920364 3.382375 2.988900 3.843544 3.485409 17 H 4.007633 4.285435 3.844791 4.925061 4.523899 18 C 2.558891 2.145581 2.124798 3.326189 3.278298 19 H 3.538738 2.487418 2.574144 4.214377 4.218121 20 C 2.516944 3.843524 3.485494 3.382386 2.988827 21 H 3.490442 4.925039 4.523992 4.285446 3.844718 22 C 1.515121 3.326154 3.278357 2.145591 2.124783 23 H 2.214521 4.214333 4.218170 2.487408 2.574141 16 17 18 19 20 16 C 0.000000 17 H 1.088299 0.000000 18 C 1.386604 2.151540 0.000000 19 H 2.140840 2.468868 1.089071 0.000000 20 C 1.407755 2.165176 2.400943 3.386190 0.000000 21 H 2.165176 2.488780 3.379522 4.273637 1.088299 22 C 2.400938 3.379518 2.729059 3.811763 1.386603 23 H 3.386190 4.273639 3.811764 4.889403 2.140842 21 22 23 21 H 0.000000 22 C 2.151541 0.000000 23 H 2.468876 1.089070 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 2.404167 0.000013 0.418615 2 6 0 0.758511 0.694593 -0.970988 3 6 0 0.758511 -0.694625 -0.970956 4 1 0 2.200160 0.000043 1.498175 5 1 0 0.506223 1.344580 -1.792194 6 1 0 0.506248 -1.344637 -1.792150 7 1 0 3.487554 0.000007 0.240068 8 8 0 1.815856 -1.147924 -0.185648 9 8 0 1.815864 1.147924 -0.185715 10 6 0 -0.792321 0.779124 1.416677 11 6 0 -0.792327 -0.779053 1.416711 12 1 0 0.181090 1.183576 1.715191 13 1 0 -1.507498 1.141969 2.167954 14 1 0 0.181062 -1.183495 1.715312 15 1 0 -1.507566 -1.141856 2.167950 16 6 0 -2.109658 0.703844 -0.726692 17 1 0 -2.649335 1.244333 -1.501944 18 6 0 -1.194079 1.364531 0.078217 19 1 0 -1.088717 2.444703 -0.012349 20 6 0 -2.109631 -0.703911 -0.726667 21 1 0 -2.649286 -1.244447 -1.501901 22 6 0 -1.194019 -1.364528 0.078259 23 1 0 -1.088617 -2.444700 -0.012252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100722 1.0127362 0.9486743 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543217268021 0.000023818757 0.791067181715 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 4.543217268021 0.000023818757 0.791067181715 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 4.543217268021 0.000023818757 0.791067181715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543217268021 0.000023818757 0.791067181715 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433378603623 1.312590920538 -1.834901430867 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 1.433378603623 1.312590920538 -1.834901430867 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 1.433378603623 1.312590920538 -1.834901430867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433378603623 1.312590920538 -1.834901430867 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433377251708 -1.312651180485 -1.834841020065 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 1.433377251708 -1.312651180485 -1.834841020065 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 1.433377251708 -1.312651180485 -1.834841020065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433377251708 -1.312651180485 -1.834841020065 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.157698986506 0.000081319965 2.831139804290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.157698986506 0.000081319965 2.831139804290 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956623131358 2.540888649362 -3.386756384757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956623131358 2.540888649362 -3.386756384757 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956669285522 -2.540996285169 -3.386673391880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956669285522 -2.540996285169 -3.386673391880 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590522760246 0.000013189668 0.453662325762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590522760246 0.000013189668 0.453662325762 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431471213274 -2.169262881153 -0.350824723308 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 O8 Shell 22 SP 3 bf 55 - 58 3.431471213274 -2.169262881153 -0.350824723308 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 O8 Shell 23 SP 1 bf 59 - 62 3.431471213274 -2.169262881153 -0.350824723308 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431471213274 -2.169262881153 -0.350824723308 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431484865749 2.169261365607 -0.350950129077 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 O9 Shell 26 SP 3 bf 70 - 73 3.431484865749 2.169261365607 -0.350950129077 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 O9 Shell 27 SP 1 bf 74 - 77 3.431484865749 2.169261365607 -0.350950129077 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431484865749 2.169261365607 -0.350950129077 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.497270297748 1.472331746789 2.677131673278 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 C10 Shell 30 SP 3 bf 85 - 88 -1.497270297748 1.472331746789 2.677131673278 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 C10 Shell 31 SP 1 bf 89 - 92 -1.497270297748 1.472331746789 2.677131673278 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.497270297748 1.472331746789 2.677131673278 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497281092689 -1.472197230705 2.677196361618 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 34 SP 3 bf 100 - 103 -1.497281092689 -1.472197230705 2.677196361618 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 35 SP 1 bf 104 - 107 -1.497281092689 -1.472197230705 2.677196361618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497281092689 -1.472197230705 2.677196361618 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.342210531565 2.236633825723 3.241240955282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.342210531565 2.236633825723 3.241240955282 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.848758292866 2.158009347042 4.096839205747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.848758292866 2.158009347042 4.096839205747 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342157804648 -2.236481970400 3.241469108434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342157804648 -2.236481970400 3.241469108434 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848886215461 -2.157795888513 4.096831740306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848886215461 -2.157795888513 4.096831740306 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.986676484961 1.330072914540 -1.373248741341 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 C16 Shell 46 SP 3 bf 123 - 126 -3.986676484961 1.330072914540 -1.373248741341 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 C16 Shell 47 SP 1 bf 127 - 130 -3.986676484961 1.330072914540 -1.373248741341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.986676484961 1.330072914540 -1.373248741341 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -5.006516959768 2.351448592269 -2.838263081499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -5.006516959768 2.351448592269 -2.838263081499 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 51 S 6 bf 139 - 139 -2.256482124510 2.578589749057 0.147807974680 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 C18 Shell 52 SP 3 bf 140 - 143 -2.256482124510 2.578589749057 0.147807974680 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 C18 Shell 53 SP 1 bf 144 - 147 -2.256482124510 2.578589749057 0.147807974680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 54 D 1 bf 148 - 153 -2.256482124510 2.578589749057 0.147807974680 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -2.057376585327 4.619818806633 -0.023337004099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -2.057376585327 4.619818806633 -0.023337004099 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -3.986624871278 -1.330198626444 -1.373202393332 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 C20 Shell 58 SP 3 bf 157 - 160 -3.986624871278 -1.330198626444 -1.373202393332 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 C20 Shell 59 SP 1 bf 161 - 164 -3.986624871278 -1.330198626444 -1.373202393332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -3.986624871278 -1.330198626444 -1.373202393332 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -5.006425826397 -2.351664557853 -2.838181666977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -5.006425826397 -2.351664557853 -2.838181666977 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -2.256368164274 -2.578583622806 0.147887186730 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 C22 Shell 64 SP 3 bf 174 - 177 -2.256368164274 -2.578583622806 0.147887186730 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 C22 Shell 65 SP 1 bf 178 - 181 -2.256368164274 -2.578583622806 0.147887186730 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -2.256368164274 -2.578583622806 0.147887186730 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.057187779576 -4.619813839801 -0.023153546025 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 -2.057187779576 -4.619813839801 -0.023153546025 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 650.5327365979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_optfreq_631G(d).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) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.93D-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= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.30D-13 1.22D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00004 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00002 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00005 0.00000 0.00000 -0.00008 5 2PZ -0.00003 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00036 -0.00283 -0.01350 0.00274 0.00000 7 3PX 0.00005 0.00042 0.00060 -0.00136 0.00000 8 3PY -0.00113 0.00015 0.00000 0.00000 -0.00025 9 3PZ 0.00007 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00005 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00002 0.00000 0.00000 -0.00002 14 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00016 0.00002 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70140 0.70301 17 2S 0.00020 0.00023 -0.00038 0.03457 0.03564 18 2PX 0.00023 0.00013 0.00006 0.00041 0.00036 19 2PY 0.00011 0.00011 0.00014 0.00024 -0.00010 20 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 21 3S -0.00194 -0.00115 0.00089 -0.00714 -0.01900 22 3PX -0.00106 -0.00032 0.00066 0.00005 -0.00024 23 3PY -0.00047 -0.00044 -0.00057 -0.00048 0.00480 24 3PZ -0.00095 -0.00019 0.00080 -0.00080 -0.00265 25 4XX 0.00012 0.00004 0.00007 -0.00638 -0.00612 26 4YY 0.00015 -0.00002 -0.00003 -0.00644 -0.00590 27 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 28 4XY 0.00005 0.00007 -0.00004 0.00009 -0.00002 29 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 30 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70267 -0.70174 32 2S -0.00014 0.00028 -0.00038 0.03463 -0.03557 33 2PX -0.00019 0.00018 0.00006 0.00041 -0.00036 34 2PY 0.00008 -0.00013 -0.00014 -0.00024 -0.00010 35 2PZ -0.00015 0.00014 0.00002 0.00060 -0.00067 36 3S 0.00159 -0.00161 0.00089 -0.00718 0.01899 37 3PX 0.00094 -0.00058 0.00066 0.00005 0.00024 38 3PY -0.00035 0.00054 0.00057 0.00047 0.00480 39 3PZ 0.00087 -0.00043 0.00080 -0.00080 0.00264 40 4XX -0.00010 0.00007 0.00007 -0.00640 0.00611 41 4YY -0.00015 0.00001 -0.00003 -0.00645 0.00589 42 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 43 4XY 0.00003 -0.00008 0.00004 -0.00009 -0.00002 44 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 45 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00001 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00002 0.00017 0.00276 -0.00005 0.00000 48 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 49 2S -0.00004 0.00011 0.00039 0.00139 0.00070 50 6 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 51 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 52 7 H 1S 0.00002 0.00018 -0.00018 -0.00007 0.00000 53 2S 0.00002 0.00013 0.00240 0.00015 0.00000 54 8 O 1S -0.60658 0.78583 -0.00007 -0.00003 0.00014 55 2S -0.01567 0.02041 0.00001 0.00009 0.00035 56 2PX 0.00016 -0.00021 -0.00009 0.00008 -0.00006 57 2PY -0.00056 0.00068 0.00000 0.00004 0.00003 58 2PZ 0.00007 -0.00007 -0.00006 0.00006 -0.00002 59 3S -0.00822 0.01033 0.00114 0.00001 -0.00352 60 3PX 0.00030 -0.00022 0.00053 -0.00028 0.00045 61 3PY -0.00016 0.00036 -0.00039 -0.00072 -0.00031 62 3PZ 0.00009 -0.00012 0.00039 -0.00014 -0.00008 63 4XX 0.00504 -0.00649 -0.00010 -0.00015 0.00038 64 4YY 0.00504 -0.00660 -0.00050 -0.00004 0.00038 65 4ZZ 0.00504 -0.00650 -0.00002 -0.00008 0.00034 66 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 67 4XZ 0.00001 -0.00005 -0.00020 -0.00032 0.00037 68 4YZ 0.00001 -0.00001 -0.00020 0.00004 -0.00013 69 9 O 1S 0.78582 0.60659 -0.00007 -0.00003 -0.00014 70 2S 0.02033 0.01578 0.00001 0.00009 -0.00035 71 2PX -0.00021 -0.00016 -0.00009 0.00008 0.00006 72 2PY -0.00071 -0.00052 0.00000 -0.00004 0.00003 73 2PZ -0.00009 -0.00004 -0.00006 0.00006 0.00002 74 3S 0.01056 0.00791 0.00114 0.00000 0.00352 75 3PX -0.00035 -0.00013 0.00053 -0.00028 -0.00045 76 3PY -0.00024 -0.00031 0.00039 0.00072 -0.00031 77 3PZ -0.00012 -0.00009 0.00039 -0.00014 0.00008 78 4XX -0.00652 -0.00500 -0.00010 -0.00015 -0.00038 79 4YY -0.00655 -0.00511 -0.00050 -0.00004 -0.00038 80 4ZZ -0.00652 -0.00501 -0.00002 -0.00008 -0.00034 81 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 82 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 83 4YZ 0.00001 0.00001 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 85 2S 0.00002 -0.00005 -0.00005 -0.00012 -0.00029 86 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 87 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 88 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 89 3S -0.00032 0.00038 0.00051 -0.00023 0.00029 90 3PX 0.00006 0.00011 0.00002 0.00054 0.00141 91 3PY 0.00019 0.00006 0.00001 -0.00019 -0.00084 92 3PZ 0.00046 0.00003 -0.00041 -0.00027 -0.00056 93 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 94 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 96 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 97 4XZ -0.00003 -0.00001 0.00003 0.00001 0.00003 98 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 99 11 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 100 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 101 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 102 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 103 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 104 3S 0.00041 0.00028 0.00051 -0.00023 -0.00029 105 3PX -0.00003 0.00012 0.00002 0.00054 -0.00141 106 3PY 0.00017 -0.00010 -0.00001 0.00019 -0.00084 107 3PZ -0.00044 0.00014 -0.00041 -0.00027 0.00056 108 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 109 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 110 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 111 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 112 4XZ 0.00003 -0.00002 0.00003 0.00001 -0.00003 113 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 114 12 H 1S 0.00009 0.00003 -0.00007 -0.00004 -0.00018 115 2S -0.00035 -0.00028 0.00010 -0.00027 -0.00023 116 13 H 1S -0.00003 -0.00002 0.00001 0.00005 0.00013 117 2S -0.00012 -0.00002 0.00012 0.00049 0.00083 118 14 H 1S -0.00008 0.00005 -0.00007 -0.00004 0.00018 119 2S 0.00026 -0.00036 0.00010 -0.00027 0.00023 120 15 H 1S 0.00002 -0.00002 0.00001 0.00005 -0.00013 121 2S 0.00012 -0.00005 0.00012 0.00049 -0.00082 122 16 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 123 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 124 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 125 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 126 2PZ -0.00001 -0.00002 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76 3PY 0.55960 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58934 90 3PX 0.33284 91 3PY 0.27010 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58934 105 3PX 0.33283 106 3PY 0.27010 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00969 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32147 116 13 H 1S 0.52953 117 2S 0.32409 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99191 123 2S 0.70501 124 2PX 0.64895 125 2PY 0.74795 126 2PZ 0.68315 127 3S 0.50002 128 3PX 0.32197 129 3PY 0.20203 130 3PZ 0.30109 131 4XX -0.01176 132 4YY 0.00155 133 4ZZ -0.00528 134 4XY 0.00869 135 4XZ 0.00540 136 4YZ 0.00997 137 17 H 1S 0.53307 138 2S 0.35110 139 18 C 1S 1.99262 140 2S 0.70383 141 2PX 0.61235 142 2PY 0.72535 143 2PZ 0.68244 144 3S 0.59619 145 3PX 0.32768 146 3PY 0.24310 147 3PZ 0.25795 148 4XX -0.01515 149 4YY 0.01157 150 4ZZ -0.00535 151 4XY 0.00395 152 4XZ 0.00662 153 4YZ 0.00631 154 19 H 1S 0.53359 155 2S 0.34361 156 20 C 1S 1.99191 157 2S 0.70501 158 2PX 0.64895 159 2PY 0.74795 160 2PZ 0.68315 161 3S 0.50002 162 3PX 0.32197 163 3PY 0.20203 164 3PZ 0.30109 165 4XX -0.01176 166 4YY 0.00155 167 4ZZ -0.00528 168 4XY 0.00869 169 4XZ 0.00540 170 4YZ 0.00997 171 21 H 1S 0.53307 172 2S 0.35110 173 22 C 1S 1.99262 174 2S 0.70383 175 2PX 0.61236 176 2PY 0.72535 177 2PZ 0.68244 178 3S 0.59620 179 3PX 0.32767 180 3PY 0.24311 181 3PZ 0.25795 182 4XX -0.01515 183 4YY 0.01157 184 4ZZ -0.00535 185 4XY 0.00395 186 4XZ 0.00662 187 4YZ 0.00631 188 23 H 1S 0.53359 189 2S 0.34361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669056 -0.058175 -0.058176 0.360626 0.005649 0.005649 2 C -0.058175 4.923714 0.490227 0.004887 0.381029 -0.042179 3 C -0.058176 0.490227 4.923721 0.004887 -0.042178 0.381030 4 H 0.360626 0.004887 0.004887 0.665517 -0.000394 -0.000394 5 H 0.005649 0.381029 -0.042178 -0.000394 0.540697 -0.000191 6 H 0.005649 -0.042179 0.381030 -0.000394 -0.000191 0.540700 7 H 0.366220 0.003982 0.003982 -0.072755 0.000081 0.000081 8 O 0.255655 -0.039175 0.230644 -0.050938 0.002500 -0.036733 9 O 0.255654 0.230648 -0.039176 -0.050937 -0.036733 0.002500 10 C -0.000447 -0.004118 -0.014420 0.000523 0.000461 0.000286 11 C -0.000447 -0.014421 -0.004121 0.000522 0.000286 0.000461 12 H -0.000292 -0.010510 0.000553 -0.001804 0.000522 -0.000050 13 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 14 H -0.000292 0.000553 -0.010507 -0.001803 -0.000050 0.000522 15 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 16 C -0.000126 -0.016892 -0.022833 -0.000062 -0.004214 0.002106 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 C 0.000261 0.109652 -0.006324 0.000714 -0.018625 0.001041 19 H -0.000038 -0.008901 0.001099 0.000009 -0.000380 -0.000034 20 C -0.000126 -0.022835 -0.016897 -0.000062 0.002106 -0.004214 21 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 22 C 0.000261 -0.006324 0.109657 0.000714 0.001041 -0.018628 23 H -0.000038 0.001100 -0.008902 0.000009 -0.000034 -0.000380 7 8 9 10 11 12 1 C 0.366220 0.255655 0.255654 -0.000447 -0.000447 -0.000292 2 C 0.003982 -0.039175 0.230648 -0.004118 -0.014421 -0.010510 3 C 0.003982 0.230644 -0.039176 -0.014420 -0.004121 0.000553 4 H -0.072755 -0.050938 -0.050937 0.000523 0.000522 -0.001804 5 H 0.000081 0.002500 -0.036733 0.000461 0.000286 0.000522 6 H 0.000081 -0.036733 0.002500 0.000286 0.000461 -0.000050 7 H 0.618323 -0.035476 -0.035476 0.000065 0.000065 0.000259 8 O -0.035476 8.190569 -0.042485 0.000320 -0.004498 0.000124 9 O -0.035476 -0.042485 8.190562 -0.004499 0.000320 0.013082 10 C 0.000065 0.000320 -0.004499 5.060584 0.333678 0.352746 11 C 0.000065 -0.004498 0.000320 0.333678 5.060584 -0.027674 12 H 0.000259 0.000124 0.013082 0.352746 -0.027674 0.605945 13 H -0.000002 -0.000028 0.000029 0.375820 -0.034061 -0.042570 14 H 0.000259 0.013079 0.000124 -0.027675 0.352747 -0.012411 15 H -0.000002 0.000029 -0.000028 -0.034060 0.375820 0.004405 16 C 0.000006 0.000474 0.000580 -0.023519 -0.031231 0.003493 17 H 0.000000 0.000001 -0.000014 0.005698 -0.000156 -0.000199 18 C -0.000074 -0.000388 -0.010796 0.374478 -0.033024 -0.033817 19 H 0.000000 -0.000011 0.000523 -0.051200 0.005215 -0.000666 20 C 0.000006 0.000580 0.000474 -0.031231 -0.023518 0.001074 21 H 0.000000 -0.000014 0.000001 -0.000156 0.005698 0.000017 22 C -0.000074 -0.010797 -0.000388 -0.033023 0.374476 0.001388 23 H 0.000000 0.000524 -0.000011 0.005215 -0.051200 -0.000156 13 14 15 16 17 18 1 C -0.000014 -0.000292 -0.000014 -0.000126 0.000000 0.000261 2 C 0.002064 0.000553 0.000341 -0.016892 0.000631 0.109652 3 C 0.000341 -0.010507 0.002064 -0.022833 -0.000074 -0.006324 4 H 0.000088 -0.001803 0.000088 -0.000062 0.000000 0.000714 5 H -0.000059 -0.000050 0.000003 -0.004214 0.000298 -0.018625 6 H 0.000003 0.000522 -0.000059 0.002106 0.000020 0.001041 7 H -0.000002 0.000259 -0.000002 0.000006 0.000000 -0.000074 8 O -0.000028 0.013079 0.000029 0.000474 0.000001 -0.000388 9 O 0.000029 0.000124 -0.000028 0.000580 -0.000014 -0.010796 10 C 0.375820 -0.027675 -0.034060 -0.023519 0.005698 0.374478 11 C -0.034061 0.352747 0.375820 -0.031231 -0.000156 -0.033024 12 H -0.042570 -0.012411 0.004405 0.003493 -0.000199 -0.033817 13 H 0.602096 0.004405 -0.012447 -0.005862 -0.000050 -0.039434 14 H 0.004405 0.605941 -0.042568 0.001074 0.000017 0.001389 15 H -0.012447 -0.042568 0.602095 0.001688 -0.000001 0.002384 16 C -0.005862 0.001074 0.001688 4.906220 0.367130 0.553426 17 H -0.000050 0.000017 -0.000001 0.367130 0.624220 -0.052127 18 C -0.039434 0.001389 0.002384 0.553426 -0.052127 4.999261 19 H -0.000657 -0.000156 -0.000112 -0.042416 -0.007995 0.361913 20 C 0.001688 0.003493 -0.005864 0.509926 -0.051751 -0.043943 21 H -0.000001 -0.000199 -0.000050 -0.051751 -0.007408 0.006077 22 C 0.002384 -0.033815 -0.039435 -0.043943 0.006077 -0.022711 23 H -0.000112 -0.000666 -0.000656 0.007379 -0.000145 0.000137 19 20 21 22 23 1 C -0.000038 -0.000126 0.000000 0.000261 -0.000038 2 C -0.008901 -0.022835 -0.000074 -0.006324 0.001100 3 C 0.001099 -0.016897 0.000631 0.109657 -0.008902 4 H 0.000009 -0.000062 0.000000 0.000714 0.000009 5 H -0.000380 0.002106 0.000020 0.001041 -0.000034 6 H -0.000034 -0.004214 0.000298 -0.018628 -0.000380 7 H 0.000000 0.000006 0.000000 -0.000074 0.000000 8 O -0.000011 0.000580 -0.000014 -0.010797 0.000524 9 O 0.000523 0.000474 0.000001 -0.000388 -0.000011 10 C -0.051200 -0.031231 -0.000156 -0.033023 0.005215 11 C 0.005215 -0.023518 0.005698 0.374476 -0.051200 12 H -0.000666 0.001074 0.000017 0.001388 -0.000156 13 H -0.000657 0.001688 -0.000001 0.002384 -0.000112 14 H -0.000156 0.003493 -0.000199 -0.033815 -0.000666 15 H -0.000112 -0.005864 -0.000050 -0.039435 -0.000656 16 C -0.042416 0.509926 -0.051751 -0.043943 0.007379 17 H -0.007995 -0.051751 -0.007408 0.006077 -0.000145 18 C 0.361913 -0.043943 0.006077 -0.022711 0.000137 19 H 0.613634 0.007379 -0.000145 0.000137 -0.000004 20 C 0.007379 4.906237 0.367131 0.553418 -0.042416 21 H -0.000145 0.367131 0.624220 -0.052128 -0.007995 22 C 0.000137 0.553418 -0.052128 4.999271 0.361914 23 H -0.000004 -0.042416 -0.007995 0.361914 0.613633 Mulliken charges: 1 1 C 0.199154 2 C 0.074776 3 C 0.074771 4 H 0.140561 5 H 0.168164 6 H 0.168164 7 H 0.150527 8 O -0.473958 9 O -0.473956 10 C -0.285526 11 C -0.285523 12 H 0.146540 13 H 0.146377 14 H 0.146538 15 H 0.146378 16 C -0.110653 17 H 0.115827 18 C -0.149470 19 H 0.122803 20 C -0.110652 21 H 0.115826 22 C -0.149472 23 H 0.122805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490243 2 C 0.242939 3 C 0.242934 8 O -0.473958 9 O -0.473956 10 C 0.007391 11 C 0.007394 16 C 0.005174 18 C -0.026667 20 C 0.005174 22 C -0.026668 APT charges: 1 1 C 0.788459 2 C 0.345743 3 C 0.345728 4 H -0.070692 5 H 0.008166 6 H 0.008165 7 H -0.078370 8 O -0.678488 9 O -0.678507 10 C 0.068941 11 C 0.068940 12 H -0.021292 13 H -0.041895 14 H -0.021294 15 H -0.041894 16 C -0.099176 17 H 0.001911 18 C 0.123506 19 H -0.027092 20 C -0.099201 21 H 0.001911 22 C 0.123521 23 H -0.027090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639396 2 C 0.353910 3 C 0.353892 8 O -0.678488 9 O -0.678507 10 C 0.005754 11 C 0.005753 16 C -0.097265 18 C 0.096413 20 C -0.097290 22 C 0.096431 Electronic spatial extent (au): = 1462.8836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5919 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3333 YYY= -0.0003 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0002 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0001 YYZ= -4.6296 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3601 YYYY= -454.0213 ZZZZ= -400.8057 XXXY= 0.0002 XXXZ= 25.2431 YYYX= -0.0003 YYYZ= 0.0001 ZZZX= -1.4208 ZZZY= -0.0004 XXYY= -270.3084 XXZZ= -230.4607 YYZZ= -137.0168 XXYZ= 0.0005 YYXZ= 2.4750 ZZXY= -0.0003 N-N= 6.505327365979D+02 E-N=-2.466034032064D+03 KE= 4.958567262595D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026294 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890009 7 O -10.186413 15.884505 8 O -10.180368 15.882764 9 O -10.180191 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107170 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756569 20 O -0.603988 1.457179 21 O -0.584675 1.408521 22 O -0.532373 1.336098 23 O -0.511536 1.178835 24 O -0.494177 0.996015 25 O -0.470195 1.352495 26 O -0.446714 1.573906 27 O -0.443552 1.142787 28 O -0.441051 1.573972 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719201 32 O -0.384146 1.292263 33 O -0.373286 1.574911 34 O -0.355257 2.366918 35 O -0.348815 1.413640 36 O -0.328580 1.796849 37 O -0.319423 1.470109 38 O -0.317078 1.391306 39 O -0.286258 1.368464 40 O -0.198004 1.279519 41 O -0.185596 1.798746 42 V -0.006986 1.479527 43 V 0.010187 1.673708 44 V 0.083784 0.940030 45 V 0.112324 0.984453 46 V 0.119131 1.770395 47 V 0.122473 1.842697 48 V 0.123160 1.000008 49 V 0.135170 1.073442 50 V 0.144245 1.535425 51 V 0.145259 1.041204 52 V 0.163940 1.653317 53 V 0.171443 1.388437 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197769 2.353250 57 V 0.203002 1.219672 58 V 0.228869 1.314635 59 V 0.236120 1.143556 60 V 0.242718 1.412509 61 V 0.249117 1.439814 62 V 0.304390 1.683470 63 V 0.313627 1.479594 64 V 0.326618 1.752221 65 V 0.370135 2.525704 66 V 0.432161 1.929595 67 V 0.473979 1.814284 68 V 0.477974 1.842652 69 V 0.491399 1.616001 70 V 0.508302 2.036335 71 V 0.523168 2.095562 72 V 0.546530 2.522658 73 V 0.547873 1.755778 74 V 0.548669 2.108153 75 V 0.568904 2.371508 76 V 0.579347 2.171882 77 V 0.607436 2.323845 78 V 0.613355 1.950980 79 V 0.618228 1.942451 80 V 0.636306 2.358890 81 V 0.663090 2.521672 82 V 0.678634 2.532032 83 V 0.712831 2.399496 84 V 0.722927 2.418494 85 V 0.740943 2.512538 86 V 0.751900 2.579602 87 V 0.775360 2.174407 88 V 0.795752 2.393726 89 V 0.798775 2.614824 90 V 0.810696 2.533182 91 V 0.828476 2.500805 92 V 0.842089 2.285703 93 V 0.854433 2.766060 94 V 0.864506 2.706421 95 V 0.880608 2.597123 96 V 0.884454 2.489096 97 V 0.885198 2.710957 98 V 0.887090 2.868365 99 V 0.898055 2.577259 100 V 0.913838 2.700583 101 V 0.937169 2.656015 102 V 0.940299 2.589385 103 V 0.951231 2.714962 104 V 1.007936 2.256278 105 V 1.014394 2.336099 106 V 1.022961 2.836238 107 V 1.027238 2.465143 108 V 1.092085 3.076103 109 V 1.099201 2.654244 110 V 1.114147 2.823436 111 V 1.149211 2.615998 112 V 1.151853 2.999967 113 V 1.189445 2.470871 114 V 1.204049 2.548118 115 V 1.251270 2.394746 116 V 1.264398 2.522636 117 V 1.367270 2.620174 118 V 1.370441 2.851781 119 V 1.398334 2.557569 120 V 1.427079 2.655346 121 V 1.432160 2.569733 122 V 1.438590 2.643686 123 V 1.475740 2.604532 124 V 1.492043 2.727385 125 V 1.526425 2.731796 126 V 1.585281 2.729113 127 V 1.639983 2.848153 128 V 1.661086 2.867818 129 V 1.720437 2.847521 130 V 1.723416 2.956249 131 V 1.758456 2.890049 132 V 1.770893 3.084045 133 V 1.794192 3.089686 134 V 1.860013 3.080351 135 V 1.877775 3.223075 136 V 1.885340 3.369063 137 V 1.908417 3.243894 138 V 1.935610 3.247700 139 V 1.958246 3.419517 140 V 1.976516 3.549591 141 V 1.978374 3.699078 142 V 1.981021 3.551911 143 V 2.000540 3.502521 144 V 2.019371 3.666305 145 V 2.041581 3.521368 146 V 2.088895 3.490921 147 V 2.120235 3.689742 148 V 2.140819 3.517845 149 V 2.160227 3.640703 150 V 2.230106 3.505944 151 V 2.254876 3.549623 152 V 2.262029 3.557643 153 V 2.279880 3.600170 154 V 2.291941 3.680049 155 V 2.309598 3.817645 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401511 3.844979 159 V 2.434366 3.875127 160 V 2.448093 3.771410 161 V 2.451439 3.854167 162 V 2.484078 3.927511 163 V 2.522270 3.909306 164 V 2.545385 4.007287 165 V 2.598902 4.362551 166 V 2.627405 4.427867 167 V 2.645180 4.262196 168 V 2.675689 4.223214 169 V 2.692960 4.304456 170 V 2.694418 4.369072 171 V 2.736156 4.291620 172 V 2.765937 4.303072 173 V 2.803888 4.577624 174 V 2.866864 4.485897 175 V 2.879939 4.651900 176 V 2.944567 4.768118 177 V 3.105772 4.916571 178 V 3.131194 4.838745 179 V 4.006240 10.862526 180 V 4.105768 10.794570 181 V 4.127666 10.147708 182 V 4.252017 10.394697 183 V 4.268091 10.250125 184 V 4.362063 10.479351 185 V 4.370177 10.258836 186 V 4.448571 10.340540 187 V 4.489348 10.367746 188 V 4.649655 10.705342 189 V 4.874516 11.552586 Total kinetic energy from orbitals= 4.958567262595D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.010 0.001 180.117 8.212 0.000 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8146 -6.6103 -0.0007 0.0003 0.0009 1.2582 Low frequencies --- 12.4743 98.5171 123.2248 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6105616 5.1133972 9.0149618 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8146 98.5123 123.2212 Red. masses -- 6.9480 4.2689 2.4719 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.0999 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 10 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 11 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 12 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 13 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 14 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 15 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 16 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 17 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 18 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 19 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 20 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 21 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 22 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 23 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 4 5 6 A A A Frequencies -- 135.1326 173.0464 200.0788 Red. masses -- 4.5136 4.0378 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4447 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 5 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 10 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 11 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 12 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 13 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 15 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 16 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 17 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 18 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 19 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 20 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 21 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 22 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 23 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 7 8 9 A A A Frequencies -- 244.2504 278.3648 369.6535 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 5 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 6 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 7 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 10 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 11 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 12 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 13 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 14 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 15 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 16 6 -0.02 0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 17 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 18 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 19 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 20 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 21 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 22 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 23 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 10 11 12 A A A Frequencies -- 507.8320 539.4774 592.9181 Red. masses -- 4.7172 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5676 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 3 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 5 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 6 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 7 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 9 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 10 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.06 0.04 11 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 12 1 -0.02 0.10 0.17 0.08 0.09 0.12 -0.05 0.08 0.25 13 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 14 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 15 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 16 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 17 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 18 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.10 -0.04 0.01 19 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 20 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 21 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 22 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.10 -0.03 -0.01 23 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 13 14 15 A A A Frequencies -- 595.6400 707.3914 745.7571 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6005 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.13 0.00 0.13 2 6 -0.05 -0.02 0.07 -0.01 0.02 -0.03 -0.09 -0.02 -0.09 3 6 -0.05 0.02 0.07 -0.01 -0.02 -0.03 -0.09 0.02 -0.09 4 1 -0.02 0.00 -0.01 0.03 0.00 0.02 0.26 0.00 0.18 5 1 -0.20 0.00 0.14 0.26 -0.06 -0.19 0.14 0.22 0.04 6 1 -0.20 0.00 0.14 0.26 0.06 -0.19 0.14 -0.22 0.04 7 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.15 0.00 0.10 8 8 -0.01 0.00 -0.01 0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 -0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 11 6 -0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 12 1 -0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 -0.04 -0.07 13 1 -0.14 -0.11 -0.20 0.01 0.01 0.02 0.05 0.04 0.05 14 1 -0.09 0.04 0.04 0.00 0.02 0.02 0.03 0.04 -0.07 15 1 -0.14 0.11 -0.20 0.01 -0.01 0.02 0.05 -0.04 0.05 16 6 0.14 0.03 0.17 0.04 -0.02 -0.04 -0.03 0.01 0.04 17 1 0.03 -0.21 0.08 -0.31 0.03 0.24 0.27 -0.07 -0.22 18 6 0.02 0.31 -0.02 -0.01 0.05 0.01 -0.01 0.01 0.01 19 1 0.04 0.30 -0.09 -0.39 0.11 0.24 0.20 -0.02 -0.13 20 6 0.14 -0.03 0.17 0.04 0.02 -0.04 -0.03 -0.01 0.04 21 1 0.03 0.21 0.08 -0.31 -0.03 0.24 0.27 0.07 -0.22 22 6 0.02 -0.31 -0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 23 1 0.04 -0.30 -0.09 -0.39 -0.11 0.24 0.20 0.02 -0.13 16 17 18 A A A Frequencies -- 782.8915 811.9926 834.9165 Red. masses -- 1.2027 1.8121 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7265 0.0033 19.2705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 4 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 5 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 6 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 8 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 10 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 11 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 12 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 13 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 14 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 15 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 16 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 17 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 18 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 19 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 20 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 21 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 22 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 23 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 19 20 21 A A A Frequencies -- 840.1774 855.6439 875.8242 Red. masses -- 2.2463 1.4311 3.2619 Frc consts -- 0.9342 0.6173 1.4742 IR Inten -- 0.0201 0.2016 20.3583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 6 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 7 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 11 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 12 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 13 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 15 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 16 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 17 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 18 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 19 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 20 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 21 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 22 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 23 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 22 23 24 A A A Frequencies -- 924.8029 948.6896 961.8721 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6106 48.4148 1.5864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 0.03 -0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 -0.03 -0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 0.01 5 1 -0.01 0.10 0.11 0.39 0.20 0.06 -0.12 0.20 0.15 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 -0.12 -0.20 0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 0.01 -0.02 0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 0.01 0.02 0.01 10 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 0.04 0.02 11 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 -0.04 0.02 12 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 0.03 -0.01 -0.01 13 1 0.05 -0.20 0.21 0.00 0.05 -0.05 0.02 0.15 -0.02 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 0.03 0.01 -0.01 15 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 -0.15 -0.02 16 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 -0.03 -0.03 0.04 17 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 0.24 -0.10 -0.20 18 6 0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 -0.01 -0.06 19 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 -0.50 0.07 0.15 20 6 0.04 -0.04 0.04 0.02 0.01 -0.04 -0.03 0.03 0.04 21 1 0.22 -0.24 0.07 -0.22 0.03 0.11 0.24 0.10 -0.20 22 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 0.05 0.01 -0.06 23 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 -0.50 -0.07 0.15 25 26 27 A A A Frequencies -- 962.4948 1007.0736 1012.0952 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0623 IR Inten -- 12.9745 19.6636 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 3 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 4 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 6 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 7 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 8 8 0.00 0.02 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 9 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 10 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 11 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 12 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 13 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 14 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 15 1 0.06 -0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 16 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 17 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 18 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 19 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 20 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 21 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 22 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 23 1 0.13 0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 28 29 30 A A A Frequencies -- 1022.2369 1053.6313 1071.1454 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1891 5.9470 96.9558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 2 6 0.01 0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 3 6 0.01 -0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 -0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 5 1 -0.01 0.13 0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 6 1 -0.01 -0.13 0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 8 8 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 9 8 0.01 0.00 0.01 0.02 -0.01 0.01 0.08 0.00 0.06 10 6 0.03 -0.15 0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 11 6 0.03 0.15 0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 12 1 0.05 -0.32 0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 13 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 14 1 0.05 0.32 0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 15 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 0.12 0.05 16 6 -0.11 0.11 -0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 17 1 0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 18 6 0.05 0.13 -0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 19 1 0.15 0.17 0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 20 6 -0.11 -0.11 -0.07 0.03 0.02 0.06 0.01 0.03 0.00 21 1 0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 0.08 0.01 22 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 23 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 31 32 33 A A A Frequencies -- 1095.3081 1111.4548 1158.1909 Red. masses -- 3.1551 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6401 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 8 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 10 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 11 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 12 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 13 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 14 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 15 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 16 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 17 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 18 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 19 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 20 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 21 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 22 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 23 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 34 35 36 A A A Frequencies -- 1184.5456 1184.7847 1206.1985 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0064 0.0019 208.2630 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 4 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 5 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 0.31 0.18 6 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 -0.31 0.18 7 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 8 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 10 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 11 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 12 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 13 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 14 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 15 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 16 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 17 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 18 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 19 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 20 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 21 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 22 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 23 1 0.18 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 37 38 39 A A A Frequencies -- 1208.1117 1236.3022 1298.8960 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.3015 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.01 3 6 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 4 1 0.00 0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 5 1 0.02 0.03 0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 6 1 -0.02 0.03 -0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 7 1 0.00 -0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 12 1 0.00 0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 13 1 0.00 -0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 14 1 0.00 0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 15 1 0.00 -0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 17 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 18 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 19 1 -0.01 0.00 -0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 21 1 0.00 0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 22 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 23 1 0.01 0.00 0.01 0.10 0.02 0.03 0.01 -0.01 0.04 40 41 42 A A A Frequencies -- 1307.2805 1318.7114 1371.3562 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 8 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 11 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 12 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 13 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 14 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 15 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 16 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 17 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 18 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 19 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 20 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 21 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 22 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 23 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 43 44 45 A A A Frequencies -- 1403.4398 1453.8236 1464.5525 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0549 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 11 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 12 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 13 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 14 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 15 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 16 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 17 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 18 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 19 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 20 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 21 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 22 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 23 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1482.8124 1521.1433 1540.2813 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0288 1.3326 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 5 1 -0.11 -0.04 -0.06 0.01 0.01 0.00 0.06 0.03 0.05 6 1 -0.11 0.04 -0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 7 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 0.01 0.03 0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 11 6 0.01 -0.03 0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 12 1 0.01 -0.09 0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 13 1 0.06 -0.05 0.10 0.36 0.25 0.21 0.35 0.26 0.18 14 1 0.01 0.09 0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 15 1 0.06 0.05 0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 16 6 0.02 -0.11 0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 17 1 0.20 0.23 0.18 0.02 0.06 0.01 0.03 0.05 0.02 18 6 -0.09 0.00 -0.12 0.01 0.01 0.01 0.02 0.02 0.02 19 1 0.30 0.00 0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 20 6 0.02 0.11 0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 21 1 0.20 -0.23 0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 22 6 -0.09 0.00 -0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 23 1 0.30 0.00 0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 49 50 51 A A A Frequencies -- 1559.5860 1583.0544 1601.7126 Red. masses -- 2.9913 1.0961 3.6475 Frc consts -- 4.2867 1.6183 5.5133 IR Inten -- 8.0785 7.1285 1.9661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 6 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 7 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 11 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 12 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 13 1 0.28 0.08 0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 14 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 15 1 0.28 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 16 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 17 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 18 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 19 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 20 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 21 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 22 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 23 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 52 53 54 A A A Frequencies -- 3017.4212 3020.9141 3036.3441 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5766 106.7320 72.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 11 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 12 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 13 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 14 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 15 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 55 56 57 A A A Frequencies -- 3061.1808 3069.1181 3087.3881 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4635 7.6573 35.9252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 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 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 11 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 12 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 13 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 14 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 58 59 60 A A A Frequencies -- 3153.4877 3159.2484 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9220 5.7964 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 0.02 -0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.02 -0.02 0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.03 17 1 -0.25 0.25 -0.35 0.15 -0.15 0.21 0.25 -0.25 0.36 18 6 0.01 0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 19 1 -0.05 -0.50 0.04 0.07 0.63 -0.06 -0.05 -0.49 0.04 20 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.02 0.02 0.03 21 1 0.25 0.25 0.35 0.15 0.15 0.21 -0.25 -0.25 -0.36 22 6 -0.01 0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 23 1 0.05 -0.50 -0.04 0.07 -0.63 -0.06 0.05 -0.49 -0.04 61 62 63 A A A Frequencies -- 3185.8073 3290.9005 3307.6395 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7705 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854961782.044711902.38236 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00001 Z -0.01599 -0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69893 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.29 194.43 248.97 287.87 (Kelvin) 351.42 400.50 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.40 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.73 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.42 4368.62 4404.35 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429892D-73 -73.366641 -168.932934 Total V=0 0.690542D+16 15.839190 36.471083 Vib (Bot) 0.910212D-87 -87.040857 -200.418981 Vib (Bot) 1 0.208386D+01 0.318869 0.734224 Vib (Bot) 2 0.165721D+01 0.219377 0.505134 Vib (Bot) 3 0.150666D+01 0.178014 0.409892 Vib (Bot) 4 0.116341D+01 0.065733 0.151356 Vib (Bot) 5 0.996554D+00 -0.001499 -0.003452 Vib (Bot) 6 0.801220D+00 -0.096248 -0.221620 Vib (Bot) 7 0.691277D+00 -0.160348 -0.369214 Vib (Bot) 8 0.492629D+00 -0.307480 -0.707998 Vib (Bot) 9 0.321380D+00 -0.492981 -1.135130 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379075 Vib (V=0) 0.146209D+03 2.164974 4.985036 Vib (V=0) 1 0.264301D+01 0.422099 0.971918 Vib (V=0) 2 0.223099D+01 0.348498 0.802447 Vib (V=0) 3 0.208745D+01 0.319617 0.735945 Vib (V=0) 4 0.176630D+01 0.247065 0.568889 Vib (V=0) 5 0.161495D+01 0.208160 0.479306 Vib (V=0) 6 0.144443D+01 0.159697 0.367717 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003634 -0.000001061 0.000000582 2 6 0.000001181 -0.000000274 -0.000002623 3 6 0.000003347 0.000001223 -0.000001041 4 1 0.000002000 -0.000000187 -0.000001132 5 1 0.000001023 0.000000073 0.000000563 6 1 0.000001312 0.000000777 0.000000616 7 1 0.000000384 -0.000000005 -0.000000265 8 8 -0.000001134 0.000003437 -0.000001489 9 8 -0.000001585 -0.000004047 0.000001716 10 6 -0.000000484 0.000000172 0.000000374 11 6 0.000000096 -0.000000028 0.000001523 12 1 -0.000001196 -0.000000980 0.000000171 13 1 0.000000707 -0.000000395 0.000000331 14 1 -0.000000657 0.000001105 -0.000000268 15 1 -0.000000522 0.000000432 0.000000902 16 6 -0.000001469 -0.000001496 0.000003656 17 1 -0.000000749 0.000000142 -0.000000478 18 6 0.000002103 0.000001942 -0.000000970 19 1 -0.000000597 0.000000213 -0.000001514 20 6 0.000000665 0.000000793 0.000000815 21 1 -0.000000908 -0.000000222 -0.000000577 22 6 0.000000281 -0.000001559 0.000001009 23 1 -0.000000167 -0.000000056 -0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004047 RMS 0.000001388 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003291 RMS 0.000000681 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02660 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56539 -0.56536 0.16959 -0.16959 -0.14496 D23 D19 D15 R5 D94 1 0.14495 0.11838 -0.11838 0.11435 0.11054 Angle between quadratic step and forces= 77.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007371 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37595 0.00000 0.00000 -0.00006 -0.00006 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37584 0.00000 0.00000 0.00005 0.00005 4.37590 R12 4.44166 0.00000 0.00000 -0.00050 -0.00050 4.44115 R13 4.44173 0.00000 0.00000 -0.00057 -0.00057 4.44116 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R23 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R24 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R25 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R26 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A3 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00001 0.00001 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54414 A12 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A13 2.21852 0.00000 0.00000 0.00002 0.00002 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54418 0.00000 0.00000 -0.00005 -0.00005 1.54414 A18 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A19 1.82373 0.00000 0.00000 0.00025 0.00025 1.82398 A20 1.82375 0.00000 0.00000 0.00023 0.00023 1.82398 A21 1.05538 0.00000 0.00000 0.00015 0.00015 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A25 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A28 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A29 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A30 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A31 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A32 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A33 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A34 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A35 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A36 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A37 2.15576 0.00000 0.00000 -0.00008 -0.00008 2.15568 A38 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A39 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A40 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A41 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A42 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A43 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A44 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A45 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A46 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A47 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A48 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A49 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A50 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A51 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A52 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A53 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A54 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A55 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 D1 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D2 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D3 -1.57634 0.00000 0.00000 -0.00012 -0.00012 -1.57646 D4 -0.48244 0.00000 0.00000 0.00012 0.00012 -0.48232 D5 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D6 1.57635 0.00000 0.00000 0.00011 0.00011 1.57646 D7 1.92753 0.00000 0.00000 -0.00033 -0.00033 1.92720 D8 -2.24060 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D9 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D10 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D11 2.24062 0.00000 0.00000 0.00030 0.00030 2.24092 D12 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D14 2.50768 0.00000 0.00000 -0.00004 -0.00004 2.50764 D15 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D16 -2.50764 0.00000 0.00000 -0.00001 -0.00001 -2.50764 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 2.00970 0.00000 0.00000 0.00005 0.00005 2.00976 D19 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76578 D20 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -0.09874 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D23 -2.69563 0.00000 0.00000 -0.00017 -0.00017 -2.69580 D24 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91000 D25 1.13276 0.00000 0.00000 -0.00002 -0.00002 1.13274 D26 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D27 -3.11375 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 -2.90769 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D29 1.25624 0.00000 0.00000 -0.00003 -0.00003 1.25621 D30 -0.87102 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D31 -0.90151 0.00000 0.00000 -0.00004 -0.00004 -0.90154 D32 -3.02076 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D33 1.13517 0.00000 0.00000 -0.00002 -0.00002 1.13514 D34 0.09873 0.00000 0.00000 0.00020 0.00020 0.09893 D35 2.69559 0.00000 0.00000 0.00021 0.00021 2.69580 D36 -1.91019 0.00000 0.00000 0.00018 0.00018 -1.91000 D37 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D38 0.98651 0.00000 0.00000 0.00000 0.00000 0.98652 D39 3.11378 0.00000 0.00000 -0.00002 -0.00002 3.11376 D40 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D41 -1.25622 0.00000 0.00000 0.00001 0.00001 -1.25622 D42 0.87104 0.00000 0.00000 -0.00002 -0.00002 0.87103 D43 0.90153 0.00000 0.00000 0.00002 0.00002 0.90154 D44 3.02078 0.00000 0.00000 0.00003 0.00003 3.02080 D45 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D46 1.26766 0.00000 0.00000 0.00011 0.00011 1.26777 D47 -0.45437 0.00000 0.00000 -0.00005 -0.00005 -0.45443 D48 -1.26759 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D49 0.45441 0.00000 0.00000 0.00001 0.00001 0.45443 D50 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D51 2.03408 0.00000 0.00000 -0.00007 -0.00007 2.03401 D52 -2.15993 0.00000 0.00000 -0.00006 -0.00006 -2.15999 D53 -2.03394 0.00000 0.00000 -0.00008 -0.00008 -2.03401 D54 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D55 2.08925 0.00000 0.00000 -0.00007 -0.00007 2.08918 D56 2.16005 0.00000 0.00000 -0.00006 -0.00006 2.15999 D57 -2.08912 0.00000 0.00000 -0.00006 -0.00006 -2.08918 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 0.42026 0.00000 0.00000 0.00006 0.00006 0.42032 D60 2.49218 0.00000 0.00000 0.00006 0.00006 2.49223 D61 -1.77129 0.00000 0.00000 0.00005 0.00005 -1.77124 D62 -1.22222 0.00000 0.00000 0.00003 0.00003 -1.22219 D63 0.56916 0.00000 0.00000 0.00005 0.00005 0.56921 D64 -3.01206 0.00000 0.00000 0.00005 0.00005 -3.01200 D65 0.95859 0.00000 0.00000 0.00005 0.00005 0.95864 D66 2.74997 0.00000 0.00000 0.00006 0.00006 2.75003 D67 -0.83125 0.00000 0.00000 0.00007 0.00007 -0.83118 D68 2.95577 0.00000 0.00000 0.00005 0.00005 2.95582 D69 -1.53604 0.00000 0.00000 0.00006 0.00006 -1.53598 D70 1.16593 0.00000 0.00000 0.00007 0.00007 1.16600 D71 -0.42035 0.00000 0.00000 0.00004 0.00004 -0.42032 D72 -2.49227 0.00000 0.00000 0.00003 0.00003 -2.49223 D73 1.77121 0.00000 0.00000 0.00003 0.00003 1.77124 D74 1.22218 0.00000 0.00000 0.00001 0.00001 1.22219 D75 -0.56924 0.00000 0.00000 0.00004 0.00004 -0.56921 D76 3.01202 0.00000 0.00000 -0.00001 -0.00001 3.01200 D77 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D78 -2.75007 0.00000 0.00000 0.00003 0.00003 -2.75003 D79 0.83119 0.00000 0.00000 -0.00002 -0.00002 0.83118 D80 -2.95582 0.00000 0.00000 0.00001 0.00001 -2.95582 D81 1.53594 0.00000 0.00000 0.00004 0.00004 1.53597 D82 -1.16599 0.00000 0.00000 -0.00001 -0.00001 -1.16600 D83 -1.76001 0.00000 0.00000 0.00008 0.00008 -1.75993 D84 2.78347 0.00000 0.00000 0.00003 0.00003 2.78350 D85 0.09751 0.00000 0.00000 0.00002 0.00002 0.09754 D86 1.13880 0.00000 0.00000 0.00003 0.00003 1.13883 D87 -0.60090 0.00000 0.00000 -0.00003 -0.00003 -0.60093 D88 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 2.90007 0.00000 0.00000 -0.00005 -0.00005 2.90002 D91 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90002 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D94 0.60093 0.00000 0.00000 -0.00001 -0.00001 0.60093 D95 -2.99634 0.00000 0.00000 0.00005 0.00005 -2.99630 D96 1.75998 0.00000 0.00000 -0.00006 -0.00006 1.75993 D97 -2.78344 0.00000 0.00000 -0.00006 -0.00006 -2.78350 D98 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.364309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,18) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,22) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,12) 2.3504 -DE/DX = 0.0 ! ! R13 R(4,14) 2.3505 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(10,18) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0955 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0989 -DE/DX = 0.0 ! ! R20 R(11,22) 1.5151 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0883 -DE/DX = 0.0 ! ! R22 R(16,18) 1.3866 -DE/DX = 0.0 ! ! R23 R(16,20) 1.4078 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0891 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0883 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3866 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0596 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8871 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7871 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1125 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9926 -DE/DX = 0.0 ! ! A9 A(3,2,18) 106.8159 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2783 -DE/DX = 0.0 ! ! A11 A(5,2,18) 88.4735 -DE/DX = 0.0 ! ! A12 A(9,2,18) 106.8872 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1117 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9927 -DE/DX = 0.0 ! ! A15 A(2,3,22) 106.8167 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2782 -DE/DX = 0.0 ! ! A17 A(6,3,22) 88.475 -DE/DX = 0.0 ! ! A18 A(8,3,22) 106.886 -DE/DX = 0.0 ! ! A19 A(1,4,12) 104.4922 -DE/DX = 0.0 ! ! A20 A(1,4,14) 104.4934 -DE/DX = 0.0 ! ! A21 A(12,4,14) 60.4686 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8832 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8833 -DE/DX = 0.0 ! ! A24 A(11,10,12) 111.6648 -DE/DX = 0.0 ! ! A25 A(11,10,13) 109.2795 -DE/DX = 0.0 ! ! A26 A(11,10,18) 112.7304 -DE/DX = 0.0 ! ! A27 A(12,10,13) 105.6689 -DE/DX = 0.0 ! ! A28 A(12,10,18) 109.4918 -DE/DX = 0.0 ! ! A29 A(13,10,18) 107.6862 -DE/DX = 0.0 ! ! A30 A(10,11,14) 111.6646 -DE/DX = 0.0 ! ! A31 A(10,11,15) 109.2793 -DE/DX = 0.0 ! ! A32 A(10,11,22) 112.7308 -DE/DX = 0.0 ! ! A33 A(14,11,15) 105.6694 -DE/DX = 0.0 ! ! A34 A(14,11,22) 109.4924 -DE/DX = 0.0 ! ! A35 A(15,11,22) 107.6849 -DE/DX = 0.0 ! ! A36 A(4,12,10) 123.5183 -DE/DX = 0.0 ! ! A37 A(4,14,11) 123.516 -DE/DX = 0.0 ! ! A38 A(17,16,18) 120.2858 -DE/DX = 0.0 ! ! A39 A(17,16,20) 119.7792 -DE/DX = 0.0 ! ! A40 A(18,16,20) 118.4542 -DE/DX = 0.0 ! ! A41 A(2,18,10) 93.7205 -DE/DX = 0.0 ! ! A42 A(2,18,16) 98.9697 -DE/DX = 0.0 ! ! A43 A(2,18,19) 99.6535 -DE/DX = 0.0 ! ! A44 A(10,18,16) 120.2514 -DE/DX = 0.0 ! ! A45 A(10,18,19) 115.5329 -DE/DX = 0.0 ! ! A46 A(16,18,19) 119.2219 -DE/DX = 0.0 ! ! A47 A(16,20,21) 119.7791 -DE/DX = 0.0 ! ! A48 A(16,20,22) 118.4539 -DE/DX = 0.0 ! ! A49 A(21,20,22) 120.286 -DE/DX = 0.0 ! ! A50 A(3,22,11) 93.7228 -DE/DX = 0.0 ! ! A51 A(3,22,20) 98.9709 -DE/DX = 0.0 ! ! A52 A(3,22,23) 99.6525 -DE/DX = 0.0 ! ! A53 A(11,22,20) 120.2503 -DE/DX = 0.0 ! ! A54 A(11,22,23) 115.5325 -DE/DX = 0.0 ! ! A55 A(20,22,23) 119.2223 -DE/DX = 0.0 ! ! D1 D(7,1,4,12) 148.662 -DE/DX = 0.0 ! ! D2 D(7,1,4,14) -148.6618 -DE/DX = 0.0 ! ! D3 D(8,1,4,12) -90.3179 -DE/DX = 0.0 ! ! D4 D(8,1,4,14) -27.6417 -DE/DX = 0.0 ! ! D5 D(9,1,4,12) 27.6423 -DE/DX = 0.0 ! ! D6 D(9,1,4,14) 90.3185 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4392 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3772 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0572 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4387 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3778 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0576 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.002 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6796 -DE/DX = 0.0 ! ! D15 D(5,2,3,22) -101.1734 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.677 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0006 -DE/DX = 0.0 ! ! D18 D(9,2,3,22) 115.1476 -DE/DX = 0.0 ! ! D19 D(18,2,3,6) 101.1751 -DE/DX = 0.0 ! ! D20 D(18,2,3,8) -115.1472 -DE/DX = 0.0 ! ! D21 D(18,2,3,22) -0.0003 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6575 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4483 -DE/DX = 0.0 ! ! D24 D(18,2,9,1) 109.4443 -DE/DX = 0.0 ! ! D25 D(3,2,18,10) 64.9023 -DE/DX = 0.0 ! ! D26 D(3,2,18,16) -56.5221 -DE/DX = 0.0 ! ! D27 D(3,2,18,19) -178.405 -DE/DX = 0.0 ! ! D28 D(5,2,18,10) -166.5983 -DE/DX = 0.0 ! ! D29 D(5,2,18,16) 71.9772 -DE/DX = 0.0 ! ! D30 D(5,2,18,19) -49.9057 -DE/DX = 0.0 ! ! D31 D(9,2,18,10) -51.6525 -DE/DX = 0.0 ! ! D32 D(9,2,18,16) -173.0769 -DE/DX = 0.0 ! ! D33 D(9,2,18,19) 65.0402 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6565 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4458 -DE/DX = 0.0 ! ! D36 D(22,3,8,1) -109.4457 -DE/DX = 0.0 ! ! D37 D(2,3,22,11) -64.9011 -DE/DX = 0.0 ! ! D38 D(2,3,22,20) 56.523 -DE/DX = 0.0 ! ! D39 D(2,3,22,23) 178.4063 -DE/DX = 0.0 ! ! D40 D(6,3,22,11) 166.5997 -DE/DX = 0.0 ! ! D41 D(6,3,22,20) -71.9762 -DE/DX = 0.0 ! ! D42 D(6,3,22,23) 49.9072 -DE/DX = 0.0 ! ! D43 D(8,3,22,11) 51.6537 -DE/DX = 0.0 ! ! D44 D(8,3,22,20) 173.0777 -DE/DX = 0.0 ! ! D45 D(8,3,22,23) -65.0389 -DE/DX = 0.0 ! ! D46 D(1,4,12,10) 72.6318 -DE/DX = 0.0 ! ! D47 D(14,4,12,10) -26.0338 -DE/DX = 0.0 ! ! D48 D(1,4,14,11) -72.6274 -DE/DX = 0.0 ! ! D49 D(12,4,14,11) 26.036 -DE/DX = 0.0 ! ! D50 D(12,10,11,14) 0.004 -DE/DX = 0.0 ! ! D51 D(12,10,11,15) 116.5444 -DE/DX = 0.0 ! ! D52 D(12,10,11,22) -123.7547 -DE/DX = 0.0 ! ! D53 D(13,10,11,14) -116.536 -DE/DX = 0.0 ! ! D54 D(13,10,11,15) 0.0044 -DE/DX = 0.0 ! ! D55 D(13,10,11,22) 119.7053 -DE/DX = 0.0 ! ! D56 D(18,10,11,14) 123.7617 -DE/DX = 0.0 ! ! D57 D(18,10,11,15) -119.6979 -DE/DX = 0.0 ! ! D58 D(18,10,11,22) 0.003 -DE/DX = 0.0 ! ! D59 D(11,10,12,4) 24.0789 -DE/DX = 0.0 ! ! D60 D(13,10,12,4) 142.7911 -DE/DX = 0.0 ! ! D61 D(18,10,12,4) -101.4874 -DE/DX = 0.0 ! ! D62 D(11,10,18,2) -70.0281 -DE/DX = 0.0 ! ! D63 D(11,10,18,16) 32.6103 -DE/DX = 0.0 ! ! D64 D(11,10,18,19) -172.5781 -DE/DX = 0.0 ! ! D65 D(12,10,18,2) 54.9232 -DE/DX = 0.0 ! ! D66 D(12,10,18,16) 157.5616 -DE/DX = 0.0 ! ! D67 D(12,10,18,19) -47.6268 -DE/DX = 0.0 ! ! D68 D(13,10,18,2) 169.3531 -DE/DX = 0.0 ! ! D69 D(13,10,18,16) -88.0086 -DE/DX = 0.0 ! ! D70 D(13,10,18,19) 66.803 -DE/DX = 0.0 ! ! D71 D(10,11,14,4) -24.0843 -DE/DX = 0.0 ! ! D72 D(15,11,14,4) -142.7965 -DE/DX = 0.0 ! ! D73 D(22,11,14,4) 101.483 -DE/DX = 0.0 ! ! D74 D(10,11,22,3) 70.0257 -DE/DX = 0.0 ! ! D75 D(10,11,22,20) -32.6153 -DE/DX = 0.0 ! ! D76 D(10,11,22,23) 172.5758 -DE/DX = 0.0 ! ! D77 D(14,11,22,3) -54.9262 -DE/DX = 0.0 ! ! D78 D(14,11,22,20) -157.5671 -DE/DX = 0.0 ! ! D79 D(14,11,22,23) 47.6239 -DE/DX = 0.0 ! ! D80 D(15,11,22,3) -169.3563 -DE/DX = 0.0 ! ! D81 D(15,11,22,20) 88.0028 -DE/DX = 0.0 ! ! D82 D(15,11,22,23) -66.8062 -DE/DX = 0.0 ! ! D83 D(17,16,18,2) -100.8412 -DE/DX = 0.0 ! ! D84 D(17,16,18,10) 159.4811 -DE/DX = 0.0 ! ! D85 D(17,16,18,19) 5.5871 -DE/DX = 0.0 ! ! D86 D(20,16,18,2) 65.2487 -DE/DX = 0.0 ! ! D87 D(20,16,18,10) -34.429 -DE/DX = 0.0 ! ! D88 D(20,16,18,19) 171.677 -DE/DX = 0.0 ! ! D89 D(17,16,20,21) 0.0 -DE/DX = 0.0 ! ! D90 D(17,16,20,22) 166.1618 -DE/DX = 0.0 ! ! D91 D(18,16,20,21) -166.1622 -DE/DX = 0.0 ! ! D92 D(18,16,20,22) -0.0004 -DE/DX = 0.0 ! ! D93 D(16,20,22,3) -65.2498 -DE/DX = 0.0 ! ! D94 D(16,20,22,11) 34.431 -DE/DX = 0.0 ! ! D95 D(16,20,22,23) -171.6778 -DE/DX = 0.0 ! ! D96 D(21,20,22,3) 100.8396 -DE/DX = 0.0 ! ! D97 D(21,20,22,11) -159.4795 -DE/DX = 0.0 ! ! 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ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 9 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 13:02:03 2017.