Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10084. 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 16-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57895 0.97523 0. C -0.65022 0.32239 0.80316 C -0.64843 3.03203 0.80517 C -1.57817 2.38154 0.0011 H -2.17387 0.43104 -0.72659 H -2.17252 2.92757 -0.72455 C 1.0729 0.97771 -0.29391 H 0.8122 0.26219 -1.05038 C 1.07318 2.37858 -0.29246 H 0.81337 3.09537 -1.04814 H -0.48873 4.10595 0.71337 H -0.49128 -0.75143 0.70929 C -0.25797 2.4464 2.13822 H 0.73349 2.83562 2.4456 H -0.9767 2.81781 2.89839 C -0.25855 0.90543 2.13692 H 0.73283 0.51496 2.44302 H -0.97705 0.53326 2.89694 C 2.80613 1.67634 1.06217 H 2.66326 1.67538 2.15039 H 3.84806 1.67625 0.71516 O 2.14253 2.8421 0.50542 O 2.14165 0.51203 0.50331 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1453 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1438 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,23) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0735 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,20) 2.271 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,20) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9465 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1534 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1466 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6051 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.687 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1966 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0384 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2171 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8042 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6403 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6824 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1807 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0237 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2584 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.799 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9406 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1505 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1542 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8047 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7645 calculate D2E/DX2 analytically ! ! A21 A(2,7,23) 102.6173 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.864 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 111.2115 calculate D2E/DX2 analytically ! ! A24 A(9,7,23) 109.2077 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7691 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8532 calculate D2E/DX2 analytically ! ! A27 A(3,9,22) 102.6352 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8326 calculate D2E/DX2 analytically ! ! A29 A(7,9,22) 109.2017 calculate D2E/DX2 analytically ! ! A30 A(10,9,22) 111.2095 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9041 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9305 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8081 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7652 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5892 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5665 calculate D2E/DX2 analytically ! ! A37 A(13,14,20) 122.9943 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8072 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9024 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.934 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5885 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5675 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.764 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 122.9925 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 115.8996 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 108.7416 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 108.7387 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 108.2064 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 108.205 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 106.6733 calculate D2E/DX2 analytically ! ! A51 A(14,20,17) 61.4481 calculate D2E/DX2 analytically ! ! A52 A(14,20,19) 103.8307 calculate D2E/DX2 analytically ! ! A53 A(17,20,19) 103.817 calculate D2E/DX2 analytically ! ! A54 A(9,22,19) 107.4018 calculate D2E/DX2 analytically ! ! A55 A(7,23,19) 107.4028 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4483 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.253 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2736 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6203 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8156 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6577 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0124 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1775 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1601 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0049 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2886 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2634 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,23) 173.4602 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.835 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.613 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,23) -64.4162 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.255 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1929 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,23) 52.0039 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.5893 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5038 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.6071 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2234 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6911 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5801 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5686 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6541 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2349 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4818 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5796 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2903 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7711 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.307 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6316 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2661 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2728 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,22) -173.4663 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.61 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8511 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,22) 64.4098 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1893 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2718 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,22) -52.0109 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5637 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5469 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6465 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6877 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5771 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2295 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6605 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2289 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5777 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0004 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5363 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,22) 110.7842 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.4794 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0573 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,22) -145.7368 calculate D2E/DX2 analytically ! ! D59 D(23,7,9,3) -110.7631 calculate D2E/DX2 analytically ! ! D60 D(23,7,9,10) 145.7002 calculate D2E/DX2 analytically ! ! D61 D(23,7,9,22) 0.0206 calculate D2E/DX2 analytically ! ! D62 D(2,7,23,19) -112.0948 calculate D2E/DX2 analytically ! ! D63 D(8,7,23,19) 155.3393 calculate D2E/DX2 analytically ! ! D64 D(9,7,23,19) 2.0517 calculate D2E/DX2 analytically ! ! D65 D(3,9,22,19) 112.0734 calculate D2E/DX2 analytically ! ! D66 D(7,9,22,19) -2.0845 calculate D2E/DX2 analytically ! ! D67 D(10,9,22,19) -155.3007 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,20) -98.6225 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,20) 145.1178 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,20) 26.5767 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0335 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5019 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2971 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5722 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0368 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1641 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2256 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.239 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.038 calculate D2E/DX2 analytically ! ! D80 D(13,14,20,17) -29.1351 calculate D2E/DX2 analytically ! ! D81 D(13,14,20,19) 69.2627 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,20) 98.6848 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,20) -26.5117 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,20) -145.0529 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,14) 29.1063 calculate D2E/DX2 analytically ! ! D86 D(16,17,20,19) -69.3144 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,14) 148.2688 calculate D2E/DX2 analytically ! ! D88 D(21,19,20,17) -148.2407 calculate D2E/DX2 analytically ! ! D89 D(22,19,20,14) 26.1605 calculate D2E/DX2 analytically ! ! D90 D(22,19,20,17) 89.651 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,14) -89.6271 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,17) -26.1365 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,9) -113.8352 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,9) 119.4984 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,9) 3.2779 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,7) 113.8493 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,7) -119.4871 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,7) -3.2657 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578947 0.975232 0.000000 2 6 0 -0.650216 0.322385 0.803156 3 6 0 -0.648430 3.032029 0.805168 4 6 0 -1.578171 2.381541 0.001096 5 1 0 -2.173872 0.431044 -0.726585 6 1 0 -2.172523 2.927571 -0.724547 7 6 0 1.072902 0.977706 -0.293908 8 1 0 0.812204 0.262188 -1.050383 9 6 0 1.073178 2.378584 -0.292464 10 1 0 0.813374 3.095368 -1.048141 11 1 0 -0.488730 4.105946 0.713369 12 1 0 -0.491279 -0.751431 0.709293 13 6 0 -0.257970 2.446395 2.138221 14 1 0 0.733492 2.835615 2.445604 15 1 0 -0.976700 2.817807 2.898392 16 6 0 -0.258550 0.905432 2.136922 17 1 0 0.732829 0.514956 2.443015 18 1 0 -0.977051 0.533262 2.896939 19 6 0 2.806131 1.676337 1.062165 20 1 0 2.663260 1.675378 2.150392 21 1 0 3.848057 1.676251 0.715156 22 8 0 2.142528 2.842095 0.505424 23 8 0 2.141653 0.512031 0.503311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390615 0.000000 3 C 2.396784 2.709645 0.000000 4 C 1.406310 2.396774 1.390714 0.000000 5 H 1.085358 2.161814 3.382065 2.165368 0.000000 6 H 2.165393 3.382054 2.161897 1.085339 2.496528 7 C 2.668088 2.145258 2.896756 3.014294 3.320782 8 H 2.707275 2.361758 3.639854 3.363206 3.008323 9 C 3.014747 2.898004 2.143763 2.667553 3.811129 10 H 3.364042 3.641268 2.361279 2.707385 4.015677 11 H 3.390994 3.788070 1.089600 2.160506 4.291629 12 H 2.160436 1.089565 3.787936 3.390928 2.508209 13 C 2.912265 2.539227 1.507467 2.512855 3.992422 14 H 3.845696 3.305845 2.153907 3.394936 4.929250 15 H 3.486898 3.274712 2.129610 2.991057 4.502257 16 C 2.512918 1.507408 2.539289 2.912396 3.477524 17 H 3.394773 2.153842 3.305461 3.845495 4.301432 18 H 2.991634 2.129605 3.275261 3.487605 3.817428 19 C 4.566032 3.721103 3.719938 4.565664 5.436066 20 H 4.807360 3.824233 3.823273 4.807065 5.763958 21 H 5.518627 4.698421 4.697300 5.518267 6.316074 22 O 4.194044 3.773195 2.813426 3.782864 5.095324 23 O 3.782954 2.814321 3.771746 4.193373 4.488091 6 7 8 9 10 6 H 0.000000 7 C 3.810539 0.000000 8 H 4.014851 1.073398 0.000000 9 C 3.320039 1.400879 2.263113 0.000000 10 H 3.008064 2.262900 2.833181 1.073464 0.000000 11 H 2.508252 3.638569 4.424672 2.536737 2.412397 12 H 4.291565 2.538304 2.413079 3.639785 4.425896 13 C 3.477425 3.137438 4.010390 2.772144 3.423718 14 H 4.301539 3.327454 4.341733 2.796655 3.504298 15 H 3.816769 4.216351 5.032315 3.817915 4.342410 16 C 3.992536 2.772530 3.423330 3.137769 4.011168 17 H 4.929019 2.796522 3.503430 3.327430 4.342025 18 H 4.503002 3.818552 4.342380 4.216746 5.033256 19 C 5.435524 2.308918 3.230855 2.308960 3.230808 20 H 5.763511 2.998431 3.958342 2.998400 3.958417 21 H 6.315531 3.034413 3.785909 3.034555 3.785817 22 O 4.487739 2.293246 3.293360 1.412437 2.060185 23 O 5.094564 1.412317 2.060054 2.293233 3.293168 11 12 13 14 15 11 H 0.000000 12 H 4.857379 0.000000 13 C 2.199446 3.510322 0.000000 14 H 2.471478 4.169141 1.108591 0.000000 15 H 2.582972 4.215121 1.110126 1.769206 0.000000 16 C 3.510381 2.199428 1.540964 2.192040 2.180081 17 H 4.168824 2.471430 2.192040 2.320661 2.903959 18 H 4.215508 2.583061 2.180094 2.903531 2.284545 19 C 4.108621 4.109926 3.337604 2.748393 4.357120 20 H 4.231753 4.232881 3.021291 2.270970 3.887667 21 H 4.971030 4.972274 4.413354 3.746877 5.417375 22 O 2.926445 4.460037 2.930016 2.397858 3.931472 23 O 4.458617 2.927643 3.488966 3.339830 4.558195 16 17 18 19 20 16 C 0.000000 17 H 1.108601 0.000000 18 H 1.110126 1.769201 0.000000 19 C 3.337914 2.748478 4.357233 0.000000 20 H 3.021584 2.271293 3.887625 1.097566 0.000000 21 H 4.413593 3.746832 5.417404 1.098192 1.861088 22 O 3.489645 3.340222 4.558709 1.452350 2.082861 23 O 2.929919 2.397341 3.931440 1.452397 2.082865 21 22 23 21 H 0.000000 22 O 2.076538 0.000000 23 O 2.076560 2.330065 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 -2.023777 -0.701973 -0.703104 2 6 0 -1.095046 -1.354820 0.100052 3 6 0 -1.093260 1.354824 0.102064 4 6 0 -2.023001 0.704336 -0.702008 5 1 0 -2.618702 -1.246161 -1.429689 6 1 0 -2.617353 1.250366 -1.427651 7 6 0 0.628072 -0.699499 -0.997012 8 1 0 0.367374 -1.415017 -1.753487 9 6 0 0.628348 0.701379 -0.995568 10 1 0 0.368544 1.418163 -1.751245 11 1 0 -0.933560 2.428741 0.010265 12 1 0 -0.936109 -2.428636 0.006189 13 6 0 -0.702800 0.769190 1.435117 14 1 0 0.288662 1.158410 1.742500 15 1 0 -1.421530 1.140602 2.195288 16 6 0 -0.703380 -0.771773 1.433818 17 1 0 0.287999 -1.162249 1.739911 18 1 0 -1.421881 -1.143943 2.193835 19 6 0 2.361301 -0.000868 0.359061 20 1 0 2.218430 -0.001827 1.447288 21 1 0 3.403227 -0.000954 0.012052 22 8 0 1.697698 1.164890 -0.197680 23 8 0 1.696823 -1.165174 -0.199793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999834 1.0978415 1.0232258 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4941279570 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.499617992 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.81D-04 2.45D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.08D-07 7.73D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.91D-10 2.80D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.35D-13 8.05D-08. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.98D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17099 -19.17097 -10.29395 -10.24172 -10.24120 Alpha occ. eigenvalues -- -10.18864 -10.18860 -10.18105 -10.18086 -10.16719 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51101 -0.49296 -0.47011 Alpha occ. eigenvalues -- -0.44257 -0.44228 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38825 -0.38552 -0.37202 -0.35590 -0.34743 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31335 -0.27962 -0.20300 Alpha occ. eigenvalues -- -0.18440 Alpha virt. eigenvalues -- -0.00013 0.01689 0.07996 0.10680 0.11284 Alpha virt. eigenvalues -- 0.12074 0.12476 0.13250 0.14404 0.14628 Alpha virt. eigenvalues -- 0.16372 0.16800 0.17534 0.19147 0.19189 Alpha virt. eigenvalues -- 0.20297 0.22832 0.23498 0.24212 0.25173 Alpha virt. eigenvalues -- 0.30800 0.31194 0.32586 0.35715 0.43453 Alpha virt. eigenvalues -- 0.46899 0.47321 0.48715 0.51056 0.51835 Alpha virt. eigenvalues -- 0.54053 0.54075 0.55055 0.56053 0.57138 Alpha virt. eigenvalues -- 0.60166 0.61518 0.62792 0.64116 0.67546 Alpha virt. eigenvalues -- 0.68293 0.70208 0.71523 0.73884 0.76145 Alpha virt. eigenvalues -- 0.77037 0.78963 0.79361 0.79976 0.82184 Alpha virt. eigenvalues -- 0.83523 0.83811 0.84420 0.86194 0.86467 Alpha virt. eigenvalues -- 0.87180 0.87509 0.87976 0.90291 0.90822 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99401 0.99974 1.01848 Alpha virt. eigenvalues -- 1.02580 1.07833 1.08864 1.11294 1.17072 Alpha virt. eigenvalues -- 1.17637 1.21181 1.22006 1.27045 1.27309 Alpha virt. eigenvalues -- 1.33341 1.34012 1.36825 1.39069 1.39574 Alpha virt. eigenvalues -- 1.44398 1.44531 1.47320 1.49366 1.57979 Alpha virt. eigenvalues -- 1.58877 1.61619 1.66090 1.70210 1.70260 Alpha virt. eigenvalues -- 1.72156 1.72808 1.77000 1.80711 1.84709 Alpha virt. eigenvalues -- 1.85553 1.86998 1.89887 1.91280 1.91391 Alpha virt. eigenvalues -- 1.91751 1.92083 1.94472 1.94765 1.96209 Alpha virt. eigenvalues -- 1.99031 2.00953 2.02047 2.05291 2.06067 Alpha virt. eigenvalues -- 2.06310 2.06700 2.08337 2.13529 2.15162 Alpha virt. eigenvalues -- 2.21537 2.25505 2.26585 2.27568 2.28557 Alpha virt. eigenvalues -- 2.30294 2.32468 2.33996 2.36529 2.39042 Alpha virt. eigenvalues -- 2.39820 2.43139 2.43814 2.44547 2.45304 Alpha virt. eigenvalues -- 2.46766 2.47829 2.49602 2.50471 2.52961 Alpha virt. eigenvalues -- 2.55556 2.55576 2.58724 2.58913 2.60647 Alpha virt. eigenvalues -- 2.61886 2.62134 2.63838 2.69592 2.72016 Alpha virt. eigenvalues -- 2.72878 2.75371 2.76311 2.77374 2.80450 Alpha virt. eigenvalues -- 2.81259 2.83924 2.88996 2.89190 2.91822 Alpha virt. eigenvalues -- 2.95900 2.98217 3.06876 3.09743 3.10841 Alpha virt. eigenvalues -- 3.23882 3.25172 3.26127 3.27564 3.28234 Alpha virt. eigenvalues -- 3.33138 3.35192 3.37729 3.41074 3.47758 Alpha virt. eigenvalues -- 3.53478 3.68065 3.77212 4.08012 4.22003 Alpha virt. eigenvalues -- 4.26327 4.37025 4.41051 4.54294 4.54483 Alpha virt. eigenvalues -- 4.60766 4.68643 4.86216 5.12585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881770 0.505322 -0.048885 0.550093 0.378592 -0.048993 2 C 0.505322 5.001558 -0.025240 -0.048951 -0.051760 0.006127 3 C -0.048885 -0.025240 5.001774 0.505070 0.006128 -0.051762 4 C 0.550093 -0.048951 0.505070 4.882347 -0.049014 0.378604 5 H 0.378592 -0.051760 0.006128 -0.049014 0.653976 -0.007979 6 H -0.048993 0.006127 -0.051762 0.378604 -0.007979 0.653961 7 C -0.034486 0.159575 -0.013149 -0.032345 0.001016 0.000031 8 H -0.006508 -0.030456 0.001752 0.002438 0.000637 0.000003 9 C -0.032253 -0.013131 0.159765 -0.034685 0.000033 0.001014 10 H 0.002425 0.001753 -0.030545 -0.006507 0.000003 0.000641 11 H 0.007216 0.000177 0.373926 -0.040286 -0.000143 -0.008028 12 H -0.040299 0.373937 0.000175 0.007216 -0.008029 -0.000143 13 C -0.029157 -0.037052 0.373552 -0.026340 -0.000127 0.005258 14 H 0.000965 0.001876 -0.033841 0.004068 0.000017 -0.000201 15 H 0.002148 0.002088 -0.038566 -0.006216 0.000006 -0.000034 16 C -0.026378 0.373627 -0.037036 -0.029153 0.005259 -0.000126 17 H 0.004064 -0.033837 0.001869 0.000967 -0.000201 0.000017 18 H -0.006207 -0.038584 0.002097 0.002143 -0.000034 0.000007 19 C -0.000137 0.000249 0.000247 -0.000137 0.000000 0.000000 20 H -0.000071 0.000877 0.000880 -0.000072 0.000000 0.000000 21 H 0.000013 -0.000126 -0.000126 0.000013 0.000000 0.000000 22 O 0.001009 -0.000627 -0.020263 0.001017 0.000002 -0.000033 23 O 0.001008 -0.020237 -0.000633 0.001013 -0.000033 0.000002 7 8 9 10 11 12 1 C -0.034486 -0.006508 -0.032253 0.002425 0.007216 -0.040299 2 C 0.159575 -0.030456 -0.013131 0.001753 0.000177 0.373937 3 C -0.013149 0.001752 0.159765 -0.030545 0.373926 0.000175 4 C -0.032345 0.002438 -0.034685 -0.006507 -0.040286 0.007216 5 H 0.001016 0.000637 0.000033 0.000003 -0.000143 -0.008029 6 H 0.000031 0.000003 0.001014 0.000641 -0.008028 -0.000143 7 C 4.897947 0.394467 0.451464 -0.039757 0.001974 -0.014118 8 H 0.394467 0.581315 -0.039755 -0.001060 -0.000049 -0.002121 9 C 0.451464 -0.039755 4.898053 0.394473 -0.014166 0.001964 10 H -0.039757 -0.001060 0.394473 0.581441 -0.002138 -0.000049 11 H 0.001974 -0.000049 -0.014166 -0.002138 0.641900 -0.000004 12 H -0.014118 -0.002121 0.001964 -0.000049 -0.000004 0.641897 13 C -0.018439 0.000304 -0.009647 0.001266 -0.048574 0.005473 14 H 0.001349 -0.000068 -0.012570 0.000719 -0.001376 -0.000180 15 H 0.000420 0.000007 0.002566 -0.000107 -0.001072 -0.000133 16 C -0.009578 0.001255 -0.018389 0.000302 0.005472 -0.048583 17 H -0.012599 0.000720 0.001349 -0.000068 -0.000180 -0.001377 18 H 0.002562 -0.000107 0.000419 0.000007 -0.000133 -0.001068 19 C -0.050601 0.005392 -0.050596 0.005390 -0.000081 -0.000080 20 H 0.005081 -0.000373 0.005070 -0.000373 0.000016 0.000016 21 H 0.002907 0.000103 0.002912 0.000104 0.000001 0.000001 22 O -0.033145 0.002429 0.205924 -0.036937 0.001415 -0.000025 23 O 0.205985 -0.036929 -0.033173 0.002429 -0.000025 0.001413 13 14 15 16 17 18 1 C -0.029157 0.000965 0.002148 -0.026378 0.004064 -0.006207 2 C -0.037052 0.001876 0.002088 0.373627 -0.033837 -0.038584 3 C 0.373552 -0.033841 -0.038566 -0.037036 0.001869 0.002097 4 C -0.026340 0.004068 -0.006216 -0.029153 0.000967 0.002143 5 H -0.000127 0.000017 0.000006 0.005259 -0.000201 -0.000034 6 H 0.005258 -0.000201 -0.000034 -0.000126 0.000017 0.000007 7 C -0.018439 0.001349 0.000420 -0.009578 -0.012599 0.002562 8 H 0.000304 -0.000068 0.000007 0.001255 0.000720 -0.000107 9 C -0.009647 -0.012570 0.002566 -0.018389 0.001349 0.000419 10 H 0.001266 0.000719 -0.000107 0.000302 -0.000068 0.000007 11 H -0.048574 -0.001376 -0.001072 0.005472 -0.000180 -0.000133 12 H 0.005473 -0.000180 -0.000133 -0.048583 -0.001377 -0.001068 13 C 4.950741 0.361425 0.381672 0.343829 -0.030749 -0.032727 14 H 0.361425 0.645208 -0.040851 -0.030759 -0.015447 0.004868 15 H 0.381672 -0.040851 0.638800 -0.032713 0.004870 -0.014868 16 C 0.343829 -0.030759 -0.032713 4.950658 0.361410 0.381689 17 H -0.030749 -0.015447 0.004870 0.361410 0.645212 -0.040867 18 H -0.032727 0.004868 -0.014868 0.381689 -0.040867 0.638833 19 C -0.000269 -0.001318 -0.000031 -0.000276 -0.001319 -0.000031 20 H 0.000432 -0.002280 0.000048 0.000438 -0.002280 0.000048 21 H 0.000086 0.000308 -0.000002 0.000086 0.000308 -0.000002 22 O -0.008000 0.016055 0.000090 0.001203 -0.000035 -0.000033 23 O 0.001214 -0.000037 -0.000033 -0.008019 0.016079 0.000090 19 20 21 22 23 1 C -0.000137 -0.000071 0.000013 0.001009 0.001008 2 C 0.000249 0.000877 -0.000126 -0.000627 -0.020237 3 C 0.000247 0.000880 -0.000126 -0.020263 -0.000633 4 C -0.000137 -0.000072 0.000013 0.001017 0.001013 5 H 0.000000 0.000000 0.000000 0.000002 -0.000033 6 H 0.000000 0.000000 0.000000 -0.000033 0.000002 7 C -0.050601 0.005081 0.002907 -0.033145 0.205985 8 H 0.005392 -0.000373 0.000103 0.002429 -0.036929 9 C -0.050596 0.005070 0.002912 0.205924 -0.033173 10 H 0.005390 -0.000373 0.000104 -0.036937 0.002429 11 H -0.000081 0.000016 0.000001 0.001415 -0.000025 12 H -0.000080 0.000016 0.000001 -0.000025 0.001413 13 C -0.000269 0.000432 0.000086 -0.008000 0.001214 14 H -0.001318 -0.002280 0.000308 0.016055 -0.000037 15 H -0.000031 0.000048 -0.000002 0.000090 -0.000033 16 C -0.000276 0.000438 0.000086 0.001203 -0.008019 17 H -0.001319 -0.002280 0.000308 -0.000035 0.016079 18 H -0.000031 0.000048 -0.000002 -0.000033 0.000090 19 C 4.559984 0.368481 0.375521 0.245807 0.245776 20 H 0.368481 0.674651 -0.063812 -0.047588 -0.047585 21 H 0.375521 -0.063812 0.642127 -0.037333 -0.037327 22 O 0.245807 -0.047588 -0.037333 8.256555 -0.039994 23 O 0.245776 -0.047585 -0.037327 -0.039994 8.256430 Mulliken charges: 1 1 C -0.061253 2 C -0.127165 3 C -0.127191 4 C -0.061284 5 H 0.071651 6 H 0.071636 7 C 0.133437 8 H 0.126606 9 C 0.133358 10 H 0.126589 11 H 0.084157 12 H 0.084119 13 C -0.184172 14 H 0.102068 15 H 0.101910 16 C -0.184218 17 H 0.102094 18 H 0.101899 19 C 0.298030 20 H 0.108395 21 H 0.114239 22 O -0.507490 23 O -0.507415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010398 2 C -0.043046 3 C -0.043034 4 C 0.010352 7 C 0.260043 9 C 0.259947 13 C 0.019806 16 C 0.019775 19 C 0.520664 22 O -0.507490 23 O -0.507415 APT charges: 1 1 C -0.463999 2 C -0.569506 3 C -0.569630 4 C -0.464260 5 H 0.561801 6 H 0.561741 7 C -0.327755 8 H 0.486122 9 C -0.327713 10 H 0.486199 11 H 0.432037 12 H 0.432081 13 C -0.794267 14 H 0.296730 15 H 0.522762 16 C -0.794297 17 H 0.296652 18 H 0.522806 19 C -0.471636 20 H 0.283975 21 H 0.608844 22 O -0.354408 23 O -0.354279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097802 2 C -0.137425 3 C -0.137594 4 C 0.097481 7 C 0.158366 9 C 0.158486 13 C 0.025226 16 C 0.025161 19 C 0.421183 22 O -0.354408 23 O -0.354279 Electronic spatial extent (au): = 1390.8596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3155 Y= -0.0003 Z= -0.1884 Tot= 0.3675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8462 YY= -66.1936 ZZ= -61.7550 XY= -0.0024 XZ= 2.5560 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2479 YY= -1.5953 ZZ= 2.8433 XY= -0.0024 XZ= 2.5560 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9591 YYY= 0.0147 ZZZ= -2.8193 XYY= -5.2239 XXY= -0.0202 XXZ= 1.5624 XZZ= 3.9991 YZZ= -0.0065 YYZ= -5.0491 XYZ= -0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5392 YYYY= -455.3369 ZZZZ= -407.7034 XXXY= -0.0382 XXXZ= 19.1376 YYYX= 0.0073 YYYZ= -0.0076 ZZZX= -0.4886 ZZZY= 0.0254 XXYY= -253.8379 XXZZ= -216.7680 YYZZ= -138.1524 XXYZ= -0.0197 YYXZ= 3.4663 ZZXY= 0.0068 N-N= 6.604941279570D+02 E-N=-2.486080955123D+03 KE= 4.958256631461D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.433 -0.013 177.342 1.113 0.014 130.406 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 -0.018897590 0.018654492 0.000142346 2 6 0.019610361 0.000618248 -0.006874932 3 6 0.019586517 -0.000610557 -0.006896463 4 6 -0.018924484 -0.018600844 0.000143820 5 1 0.000641721 -0.000547166 -0.001833825 6 1 0.000636760 0.000550159 -0.001840129 7 6 0.001758842 -0.021451844 0.021770663 8 1 0.003222648 0.005670455 -0.009304473 9 6 0.001720066 0.021388690 0.021779531 10 1 0.003238278 -0.005662890 -0.009282098 11 1 -0.004571732 -0.000187082 0.000225402 12 1 -0.004563749 0.000170166 0.000219913 13 6 0.000935932 0.008995540 0.012806552 14 1 -0.008792760 -0.000365153 -0.003228858 15 1 0.004968305 -0.001837668 -0.004983001 16 6 0.000941803 -0.009013163 0.012787871 17 1 -0.008797268 0.000375562 -0.003226133 18 1 0.004965373 0.001843808 -0.004974517 19 6 -0.020609812 0.000023805 -0.021306474 20 1 0.007348002 -0.000003190 -0.001532179 21 1 0.000890634 -0.000008159 0.008266091 22 8 0.007320953 -0.017411192 -0.001448840 23 8 0.007371199 0.017407983 -0.001410266 ------------------------------------------------------------------- Cartesian Forces: Max 0.021779531 RMS 0.010034954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015157772 RMS 0.003630229 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 --- -0.04335 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02866 0.03066 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04253 0.04690 0.04953 0.05230 Eigenvalues --- 0.05241 0.05361 0.05720 0.06133 0.06362 Eigenvalues --- 0.08173 0.08388 0.08749 0.09429 0.11133 Eigenvalues --- 0.11667 0.12072 0.12670 0.15414 0.16193 Eigenvalues --- 0.16877 0.18771 0.22951 0.23776 0.25409 Eigenvalues --- 0.25938 0.27436 0.28219 0.29699 0.30201 Eigenvalues --- 0.30833 0.31890 0.33114 0.33752 0.34975 Eigenvalues --- 0.34996 0.35868 0.35957 0.38579 0.38712 Eigenvalues --- 0.40528 0.40837 0.43171 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 R13 1 -0.55300 -0.55253 -0.18554 0.18551 0.13846 D67 D63 D54 D56 D34 1 0.13791 -0.13778 -0.11666 0.11659 -0.11487 RFO step: Lambda0=4.219021444D-03 Lambda=-1.42666465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03214743 RMS(Int)= 0.00051880 Iteration 2 RMS(Cart)= 0.00053892 RMS(Int)= 0.00021894 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 0.01516 0.00000 -0.00325 -0.00350 2.62438 R2 2.65754 -0.01390 0.00000 -0.00266 -0.00318 2.65436 R3 2.05103 0.00115 0.00000 0.00261 0.00261 2.05363 R4 4.05395 0.00089 0.00000 0.17365 0.17382 4.22777 R5 2.05898 -0.00085 0.00000 -0.00171 -0.00171 2.05726 R6 2.84859 0.00287 0.00000 0.00808 0.00820 2.85679 R7 2.62807 0.01513 0.00000 -0.00333 -0.00358 2.62448 R8 4.05113 0.00090 0.00000 0.17408 0.17425 4.22538 R9 2.05905 -0.00087 0.00000 -0.00176 -0.00176 2.05729 R10 2.84870 0.00287 0.00000 0.00805 0.00817 2.85687 R11 2.05099 0.00116 0.00000 0.00262 0.00262 2.05362 R12 2.02843 0.00200 0.00000 0.00331 0.00331 2.03174 R13 2.64728 0.00394 0.00000 -0.01717 -0.01662 2.63066 R14 2.66889 -0.00838 0.00000 -0.02620 -0.02640 2.64250 R15 2.02855 0.00197 0.00000 0.00325 0.00325 2.03180 R16 2.66912 -0.00840 0.00000 -0.02628 -0.02647 2.64265 R17 2.09493 -0.00778 0.00000 -0.01727 -0.01712 2.07782 R18 2.09783 -0.00724 0.00000 -0.01596 -0.01596 2.08188 R19 2.91200 0.00323 0.00000 0.02043 0.02035 2.93235 R20 4.29151 0.00202 0.00000 0.05702 0.05708 4.34859 R21 2.09495 -0.00778 0.00000 -0.01727 -0.01712 2.07783 R22 2.09783 -0.00724 0.00000 -0.01595 -0.01595 2.08188 R23 4.29212 0.00201 0.00000 0.05695 0.05701 4.34913 R24 2.07410 -0.00216 0.00000 -0.00072 -0.00099 2.07311 R25 2.07528 -0.00177 0.00000 0.00064 0.00064 2.07592 R26 2.74454 -0.01297 0.00000 -0.03725 -0.03729 2.70725 R27 2.74463 -0.01298 0.00000 -0.03728 -0.03732 2.70731 A1 2.05856 -0.00017 0.00000 0.00589 0.00566 2.06421 A2 2.11453 -0.00012 0.00000 -0.00873 -0.00881 2.10572 A3 2.09695 -0.00006 0.00000 -0.00190 -0.00205 2.09491 A4 1.66862 0.00669 0.00000 0.03227 0.03204 1.70066 A5 2.10638 -0.00133 0.00000 -0.01287 -0.01331 2.09308 A6 2.09783 -0.00057 0.00000 0.00013 0.00064 2.09847 A7 1.71109 0.00004 0.00000 0.00547 0.00599 1.71708 A8 1.69676 -0.00308 0.00000 -0.03403 -0.03410 1.66266 A9 2.00371 0.00028 0.00000 0.01048 0.01043 2.01414 A10 1.66924 0.00669 0.00000 0.03217 0.03194 1.70118 A11 2.10631 -0.00134 0.00000 -0.01285 -0.01329 2.09301 A12 2.09755 -0.00056 0.00000 0.00018 0.00070 2.09825 A13 1.71084 0.00005 0.00000 0.00548 0.00600 1.71684 A14 1.69748 -0.00309 0.00000 -0.03414 -0.03421 1.66327 A15 2.00362 0.00028 0.00000 0.01049 0.01044 2.01406 A16 2.05845 -0.00018 0.00000 0.00589 0.00565 2.06410 A17 2.09702 -0.00006 0.00000 -0.00193 -0.00208 2.09494 A18 2.11454 -0.00011 0.00000 -0.00870 -0.00878 2.10576 A19 1.53248 0.00297 0.00000 0.00531 0.00460 1.53708 A20 1.88085 -0.00067 0.00000 -0.00877 -0.00872 1.87213 A21 1.79101 0.00530 0.00000 0.01990 0.01975 1.81076 A22 2.30146 -0.00517 0.00000 -0.03951 -0.03930 2.26217 A23 1.94101 0.00405 0.00000 0.03591 0.03581 1.97682 A24 1.90603 -0.00240 0.00000 -0.00167 -0.00183 1.90420 A25 1.88093 -0.00064 0.00000 -0.00868 -0.00863 1.87230 A26 1.53333 0.00295 0.00000 0.00514 0.00443 1.53776 A27 1.79132 0.00529 0.00000 0.01978 0.01962 1.81094 A28 2.30091 -0.00516 0.00000 -0.03934 -0.03912 2.26179 A29 1.90593 -0.00241 0.00000 -0.00168 -0.00183 1.90410 A30 1.94097 0.00404 0.00000 0.03583 0.03573 1.97670 A31 1.91819 -0.00006 0.00000 0.00348 0.00386 1.92205 A32 1.88374 0.00027 0.00000 -0.00570 -0.00574 1.87800 A33 1.96887 -0.00114 0.00000 -0.00096 -0.00133 1.96754 A34 1.84595 -0.00037 0.00000 -0.00164 -0.00176 1.84419 A35 1.93015 0.00091 0.00000 0.00745 0.00727 1.93742 A36 1.91230 0.00044 0.00000 -0.00305 -0.00277 1.90952 A37 2.14666 -0.00056 0.00000 0.00471 0.00483 2.15149 A38 1.96886 -0.00115 0.00000 -0.00097 -0.00134 1.96752 A39 1.91816 -0.00006 0.00000 0.00344 0.00383 1.92199 A40 1.88380 0.00027 0.00000 -0.00567 -0.00571 1.87810 A41 1.93013 0.00092 0.00000 0.00749 0.00731 1.93745 A42 1.91231 0.00043 0.00000 -0.00307 -0.00279 1.90952 A43 1.84593 -0.00038 0.00000 -0.00165 -0.00177 1.84416 A44 2.14662 -0.00057 0.00000 0.00469 0.00482 2.15144 A45 2.02283 -0.00533 0.00000 -0.05781 -0.05761 1.96522 A46 1.89790 -0.00032 0.00000 0.00799 0.00775 1.90565 A47 1.89785 -0.00031 0.00000 0.00802 0.00779 1.90563 A48 1.88856 0.00122 0.00000 0.01826 0.01789 1.90645 A49 1.88853 0.00121 0.00000 0.01825 0.01789 1.90642 A50 1.86180 0.00434 0.00000 0.01031 0.01037 1.87217 A51 1.07247 -0.00019 0.00000 -0.00559 -0.00579 1.06668 A52 1.81219 -0.00012 0.00000 -0.00155 -0.00157 1.81062 A53 1.81195 -0.00012 0.00000 -0.00156 -0.00158 1.81037 A54 1.87451 0.00019 0.00000 -0.00416 -0.00416 1.87036 A55 1.87453 0.00018 0.00000 -0.00419 -0.00419 1.87035 D1 -1.15974 0.00332 0.00000 0.01164 0.01196 -1.14778 D2 -2.95402 -0.00063 0.00000 -0.01218 -0.01186 -2.96588 D3 0.61564 0.00368 0.00000 -0.00858 -0.00839 0.60725 D4 1.80852 0.00099 0.00000 -0.01944 -0.01929 1.78922 D5 0.01423 -0.00296 0.00000 -0.04326 -0.04311 -0.02888 D6 -2.69929 0.00135 0.00000 -0.03966 -0.03964 -2.73893 D7 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D8 2.97016 -0.00231 0.00000 -0.03154 -0.03182 2.93834 D9 -2.96985 0.00231 0.00000 0.03145 0.03174 -2.93812 D10 0.00009 0.00000 0.00000 -0.00007 -0.00006 0.00002 D11 -1.31403 0.00201 0.00000 0.02486 0.02492 -1.28912 D12 1.01689 -0.00254 0.00000 -0.01786 -0.01762 0.99927 D13 3.02745 -0.00306 0.00000 -0.01409 -0.01415 3.01330 D14 0.81742 0.00217 0.00000 0.02009 0.02023 0.83765 D15 -3.13484 -0.00237 0.00000 -0.02263 -0.02231 3.12604 D16 -1.12427 -0.00290 0.00000 -0.01886 -0.01884 -1.14312 D17 2.84934 0.00179 0.00000 0.02455 0.02476 2.87410 D18 -1.10293 -0.00276 0.00000 -0.01817 -0.01777 -1.12070 D19 0.90764 -0.00328 0.00000 -0.01440 -0.01431 0.89333 D20 -0.58624 -0.00320 0.00000 0.01039 0.01020 -0.57604 D21 -2.74896 -0.00352 0.00000 -0.00125 -0.00126 -2.75022 D22 1.52903 -0.00319 0.00000 0.00201 0.00198 1.53101 D23 1.17327 0.00267 0.00000 0.02757 0.02715 1.20042 D24 -0.98945 0.00235 0.00000 0.01593 0.01568 -0.97376 D25 -2.99464 0.00268 0.00000 0.01920 0.01892 -2.97572 D26 2.95953 0.00124 0.00000 0.01910 0.01896 2.97849 D27 0.79682 0.00091 0.00000 0.00746 0.00749 0.80431 D28 -1.20838 0.00124 0.00000 0.01073 0.01073 -1.19764 D29 1.16033 -0.00334 0.00000 -0.01179 -0.01211 1.14822 D30 -1.80780 -0.00100 0.00000 0.01934 0.01920 -1.78861 D31 2.95467 0.00063 0.00000 0.01197 0.01166 2.96633 D32 -0.01346 0.00296 0.00000 0.04310 0.04296 0.02950 D33 -0.61622 -0.00368 0.00000 0.00862 0.00843 -0.60779 D34 2.69883 -0.00135 0.00000 0.03975 0.03973 2.73857 D35 -1.01693 0.00252 0.00000 0.01778 0.01753 -0.99940 D36 1.31376 -0.00201 0.00000 -0.02482 -0.02488 1.28888 D37 -3.02756 0.00305 0.00000 0.01403 0.01410 -3.01346 D38 3.13479 0.00236 0.00000 0.02255 0.02223 -3.12617 D39 -0.81771 -0.00217 0.00000 -0.02004 -0.02018 -0.83789 D40 1.12416 0.00289 0.00000 0.01880 0.01879 1.14295 D41 1.10286 0.00275 0.00000 0.01810 0.01770 1.12056 D42 -2.84963 -0.00178 0.00000 -0.02450 -0.02471 -2.87434 D43 -0.90776 0.00328 0.00000 0.01435 0.01426 -0.89350 D44 2.75001 0.00352 0.00000 0.00116 0.00117 2.75117 D45 -1.52798 0.00319 0.00000 -0.00210 -0.00206 -1.53004 D46 0.58724 0.00320 0.00000 -0.01046 -0.01027 0.57697 D47 0.98939 -0.00234 0.00000 -0.01585 -0.01560 0.97379 D48 2.99459 -0.00267 0.00000 -0.01910 -0.01883 2.97576 D49 -1.17338 -0.00266 0.00000 -0.02747 -0.02704 -1.20042 D50 -0.79693 -0.00092 0.00000 -0.00734 -0.00737 -0.80430 D51 1.20827 -0.00124 0.00000 -0.01060 -0.01060 1.19767 D52 -2.95969 -0.00123 0.00000 -0.01896 -0.01882 -2.97850 D53 0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 D54 -1.80705 -0.00083 0.00000 0.02269 0.02236 -1.78469 D55 1.93355 0.00468 0.00000 0.01790 0.01764 1.95119 D56 1.80606 0.00083 0.00000 -0.02254 -0.02221 1.78384 D57 -0.00100 0.00000 0.00000 0.00012 0.00012 -0.00088 D58 -2.54359 0.00551 0.00000 -0.00467 -0.00460 -2.54819 D59 -1.93318 -0.00468 0.00000 -0.01795 -0.01769 -1.95087 D60 2.54295 -0.00551 0.00000 0.00472 0.00464 2.54759 D61 0.00036 0.00000 0.00000 -0.00008 -0.00008 0.00028 D62 -1.95642 -0.00003 0.00000 0.01373 0.01371 -1.94271 D63 2.71118 -0.00639 0.00000 -0.00871 -0.00897 2.70221 D64 0.03581 0.00081 0.00000 0.01272 0.01264 0.04845 D65 1.95605 0.00005 0.00000 -0.01357 -0.01355 1.94250 D66 -0.03638 -0.00081 0.00000 -0.01260 -0.01252 -0.04890 D67 -2.71051 0.00639 0.00000 0.00865 0.00890 -2.70161 D68 -1.72129 0.00029 0.00000 -0.02625 -0.02627 -1.74756 D69 2.53278 0.00021 0.00000 -0.02039 -0.02048 2.51230 D70 0.46385 -0.00056 0.00000 -0.01972 -0.01997 0.44388 D71 -0.00058 0.00000 0.00000 0.00006 0.00006 -0.00053 D72 2.15552 -0.00022 0.00000 0.00949 0.00964 2.16516 D73 -2.09958 0.00011 0.00000 0.01002 0.01007 -2.08951 D74 -2.15674 0.00023 0.00000 -0.00940 -0.00955 -2.16629 D75 -0.00064 0.00000 0.00000 0.00004 0.00004 -0.00061 D76 2.02745 0.00033 0.00000 0.00056 0.00046 2.02791 D77 2.09833 -0.00011 0.00000 -0.00993 -0.00997 2.08836 D78 -2.02875 -0.00033 0.00000 -0.00049 -0.00039 -2.02914 D79 -0.00066 0.00000 0.00000 0.00004 0.00004 -0.00063 D80 -0.50850 0.00085 0.00000 0.02445 0.02458 -0.48393 D81 1.20886 0.00074 0.00000 0.02250 0.02260 1.23146 D82 1.72237 -0.00030 0.00000 0.02617 0.02619 1.74856 D83 -0.46272 0.00056 0.00000 0.01964 0.01990 -0.44282 D84 -2.53165 -0.00021 0.00000 0.02032 0.02042 -2.51124 D85 0.50800 -0.00085 0.00000 -0.02443 -0.02456 0.48344 D86 -1.20976 -0.00075 0.00000 -0.02250 -0.02260 -1.23237 D87 2.58778 0.00012 0.00000 0.00308 0.00318 2.59096 D88 -2.58729 -0.00012 0.00000 -0.00321 -0.00331 -2.59060 D89 0.45659 0.00252 0.00000 0.01354 0.01369 0.47027 D90 1.56471 0.00228 0.00000 0.00724 0.00719 1.57189 D91 -1.56429 -0.00229 0.00000 -0.00735 -0.00730 -1.57159 D92 -0.45617 -0.00253 0.00000 -0.01365 -0.01380 -0.46997 D93 -1.98680 -0.00029 0.00000 0.00147 0.00155 -1.98525 D94 2.08564 0.00575 0.00000 0.05605 0.05637 2.14201 D95 0.05721 0.00150 0.00000 0.02046 0.02049 0.07770 D96 1.98705 0.00029 0.00000 -0.00153 -0.00162 1.98543 D97 -2.08544 -0.00575 0.00000 -0.05610 -0.05642 -2.14186 D98 -0.05700 -0.00149 0.00000 -0.02050 -0.02053 -0.07753 Item Value Threshold Converged? Maximum Force 0.015158 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.122292 0.001800 NO RMS Displacement 0.032148 0.001200 NO Predicted change in Energy=-5.079160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628302 0.976113 0.025038 2 6 0 -0.690588 0.317226 0.809397 3 6 0 -0.688942 3.037282 0.811489 4 6 0 -1.627581 2.380738 0.026175 5 1 0 -2.213421 0.433160 -0.712413 6 1 0 -2.212140 2.925513 -0.710363 7 6 0 1.134364 0.982007 -0.300941 8 1 0 0.862820 0.297330 -1.084157 9 6 0 1.134610 2.374091 -0.299549 10 1 0 0.863903 3.060136 -1.081901 11 1 0 -0.553444 4.112778 0.710737 12 1 0 -0.555925 -0.758170 0.706611 13 6 0 -0.264217 2.451802 2.139018 14 1 0 0.720894 2.845348 2.428243 15 1 0 -0.967053 2.817463 2.904535 16 6 0 -0.264761 0.900071 2.137682 17 1 0 0.720244 0.505305 2.425631 18 1 0 -0.967377 0.533587 2.903013 19 6 0 2.828920 1.676322 1.054269 20 1 0 2.681579 1.675383 2.141371 21 1 0 3.890612 1.676223 0.772170 22 8 0 2.191850 2.830624 0.493812 23 8 0 2.191116 0.523396 0.491731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388762 0.000000 3 C 2.397774 2.720057 0.000000 4 C 1.404626 2.397807 1.388817 0.000000 5 H 1.086737 2.156007 3.380498 2.163742 0.000000 6 H 2.163756 3.380525 2.156075 1.086727 2.492354 7 C 2.781837 2.237238 2.964136 3.113164 3.417339 8 H 2.810115 2.449289 3.675428 3.431548 3.101596 9 C 3.113420 2.965098 2.235972 2.781338 3.891912 10 H 3.432136 3.676549 2.448832 2.810144 4.062936 11 H 3.385878 3.799311 1.088670 2.149967 4.280242 12 H 2.149947 1.088658 3.799230 3.385880 2.485999 13 C 2.916727 2.550705 1.511790 2.515535 4.000621 14 H 3.845537 3.317280 2.153687 3.391331 4.928750 15 H 3.481282 3.273717 2.122853 2.985295 4.507843 16 C 2.515609 1.511746 2.550761 2.916867 3.484009 17 H 3.391190 2.153609 3.316951 3.845376 4.296384 18 H 2.985865 2.122887 3.274215 3.481958 3.825443 19 C 4.627790 3.780746 3.779750 4.627482 5.485601 20 H 4.852105 3.871725 3.870887 4.851849 5.800709 21 H 5.613090 4.778666 4.777692 5.612781 6.403781 22 O 4.272297 3.837344 2.905613 3.874162 5.158413 23 O 3.874366 2.906482 3.836222 4.271874 4.567062 6 7 8 9 10 6 H 0.000000 7 C 3.891520 0.000000 8 H 4.062320 1.075149 0.000000 9 C 3.416661 1.392085 2.236608 0.000000 10 H 3.101323 2.236442 2.762807 1.075182 0.000000 11 H 2.486040 3.697826 4.448043 2.625498 2.516044 12 H 4.280232 2.626871 2.516697 3.698828 4.449062 13 C 3.483931 3.173283 4.037427 2.812359 3.466561 14 H 4.296505 3.330382 4.341600 2.798945 3.519616 15 H 3.824840 4.249697 5.060550 3.857424 4.393514 16 C 4.000757 2.812675 3.466263 3.173494 4.038004 17 H 4.928563 2.798738 3.518833 3.330265 4.341726 18 H 4.508572 3.857941 4.393513 4.249965 5.061282 19 C 5.485134 2.278199 3.215592 2.278243 3.215503 20 H 5.800319 2.973135 3.951068 2.973112 3.951072 21 H 6.403297 3.038159 3.809832 3.038281 3.809694 22 O 4.566636 2.273169 3.267091 1.398428 2.073400 23 O 5.157893 1.398348 2.073379 2.273191 3.266935 11 12 13 14 15 11 H 0.000000 12 H 4.870951 0.000000 13 C 2.209634 3.527152 0.000000 14 H 2.485990 4.192807 1.099533 0.000000 15 H 2.581020 4.217233 1.101682 1.754079 0.000000 16 C 3.527180 2.209639 1.551731 2.200010 2.181208 17 H 4.192494 2.485962 2.200037 2.340045 2.902136 18 H 4.217585 2.581107 2.181208 2.901707 2.283877 19 C 4.182670 4.183873 3.368316 2.774564 4.374369 20 H 4.295694 4.296760 3.046399 2.301174 3.898626 21 H 5.068551 5.069739 4.442117 3.762518 5.426446 22 O 3.037699 4.524930 2.980348 2.430216 3.973716 23 O 4.523742 3.038885 3.530009 3.362007 4.588943 16 17 18 19 20 16 C 0.000000 17 H 1.099541 0.000000 18 H 1.101686 1.754069 0.000000 19 C 3.368563 2.774605 4.374422 0.000000 20 H 3.046644 2.301461 3.898548 1.097042 0.000000 21 H 4.442314 3.762474 5.426432 1.098530 1.826601 22 O 3.530479 3.362240 4.589264 1.432615 2.070958 23 O 2.980331 2.429766 3.973721 1.432648 2.070975 21 22 23 21 H 0.000000 22 O 2.072660 0.000000 23 O 2.072665 2.307229 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 -2.068971 -0.701351 -0.707601 2 6 0 -1.142289 -1.360040 0.089925 3 6 0 -1.140872 1.360016 0.091597 4 6 0 -2.068369 0.703274 -0.706684 5 1 0 -2.643661 -1.244468 -1.453089 6 1 0 -2.642592 1.247885 -1.451427 7 6 0 0.697990 -0.695301 -0.994846 8 1 0 0.437496 -1.380124 -1.781678 9 6 0 0.698115 0.696784 -0.993678 10 1 0 0.438344 1.382682 -1.779857 11 1 0 -1.004056 2.435507 -0.007423 12 1 0 -1.006120 -2.435443 -0.010790 13 6 0 -0.734744 0.774784 1.425040 14 1 0 0.246189 1.168451 1.727974 15 1 0 -1.448262 1.140516 2.180576 16 6 0 -0.735155 -0.776947 1.423949 17 1 0 0.245748 -1.171593 1.725734 18 1 0 -1.448397 -1.143361 2.179422 19 6 0 2.373344 -0.000638 0.383857 20 1 0 2.210787 -0.001412 1.468789 21 1 0 3.438883 -0.000702 0.116661 22 8 0 1.744102 1.153526 -0.185658 23 8 0 1.743568 -1.153703 -0.187373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071107 1.0594510 0.9901268 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3747260367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000083 0.006062 -0.000036 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.504729591 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008181819 0.005897225 0.001105346 2 6 0.008431461 0.000418939 -0.003592486 3 6 0.008415738 -0.000407166 -0.003592683 4 6 -0.008191603 -0.005880915 0.001105045 5 1 0.000666663 -0.000148728 -0.000990653 6 1 0.000665129 0.000149834 -0.000992930 7 6 -0.000588055 -0.009516303 0.008766656 8 1 0.001430810 0.002891597 -0.004096386 9 6 -0.000594954 0.009482274 0.008764104 10 1 0.001432167 -0.002885487 -0.004088977 11 1 -0.002396671 0.000081422 0.000488886 12 1 -0.002396030 -0.000086831 0.000486988 13 6 -0.000182931 0.002789619 0.004858607 14 1 -0.003351017 0.000520452 -0.001850203 15 1 0.001563923 -0.000606259 -0.001515551 16 6 -0.000182005 -0.002798135 0.004852261 17 1 -0.003353048 -0.000512155 -0.001848483 18 1 0.001562588 0.000607379 -0.001513425 19 6 -0.007002390 0.000008860 -0.007648327 20 1 0.003874219 -0.000004732 0.000274625 21 1 0.000490373 -0.000002962 0.003697858 22 8 0.003934518 -0.005642057 -0.001340043 23 8 0.003952933 0.005644132 -0.001330228 ------------------------------------------------------------------- Cartesian Forces: Max 0.009516303 RMS 0.004021125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005598277 RMS 0.001382615 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04196 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02288 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03284 0.03285 0.03657 Eigenvalues --- 0.04077 0.04251 0.04689 0.04964 0.05228 Eigenvalues --- 0.05242 0.05360 0.05574 0.06133 0.06361 Eigenvalues --- 0.08170 0.08345 0.08767 0.09376 0.11128 Eigenvalues --- 0.11662 0.12065 0.12665 0.15412 0.16198 Eigenvalues --- 0.16874 0.18783 0.22947 0.23773 0.25404 Eigenvalues --- 0.25929 0.27433 0.28215 0.29685 0.30201 Eigenvalues --- 0.30816 0.31889 0.33144 0.33766 0.34975 Eigenvalues --- 0.34997 0.35868 0.35957 0.38579 0.38712 Eigenvalues --- 0.40525 0.40835 0.43116 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55649 -0.55606 -0.18168 0.18166 0.14245 D63 R13 D54 D56 D34 1 -0.14235 0.13468 -0.11337 0.11332 -0.11041 RFO step: Lambda0=6.975652846D-04 Lambda=-3.61869175D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02708880 RMS(Int)= 0.00035404 Iteration 2 RMS(Cart)= 0.00034756 RMS(Int)= 0.00016643 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62438 0.00560 0.00000 -0.00437 -0.00449 2.61989 R2 2.65436 -0.00452 0.00000 0.00328 0.00302 2.65738 R3 2.05363 0.00039 0.00000 0.00138 0.00138 2.05502 R4 4.22777 0.00088 0.00000 0.12335 0.12349 4.35125 R5 2.05726 -0.00026 0.00000 -0.00059 -0.00059 2.05668 R6 2.85679 0.00117 0.00000 0.00490 0.00494 2.86173 R7 2.62448 0.00559 0.00000 -0.00445 -0.00458 2.61990 R8 4.22538 0.00089 0.00000 0.12458 0.12471 4.35008 R9 2.05729 -0.00026 0.00000 -0.00061 -0.00061 2.05668 R10 2.85687 0.00117 0.00000 0.00485 0.00489 2.86176 R11 2.05362 0.00039 0.00000 0.00140 0.00140 2.05502 R12 2.03174 0.00078 0.00000 0.00261 0.00261 2.03435 R13 2.63066 0.00233 0.00000 -0.00763 -0.00722 2.62344 R14 2.64250 -0.00209 0.00000 -0.01128 -0.01127 2.63123 R15 2.03180 0.00077 0.00000 0.00256 0.00256 2.03435 R16 2.64265 -0.00209 0.00000 -0.01138 -0.01137 2.63127 R17 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06911 R18 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R19 2.93235 0.00126 0.00000 0.01150 0.01143 2.94377 R20 4.34859 0.00151 0.00000 0.07106 0.07106 4.41965 R21 2.07783 -0.00233 0.00000 -0.00871 -0.00872 2.06912 R22 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R23 4.34913 0.00151 0.00000 0.07072 0.07071 4.41984 R24 2.07311 -0.00053 0.00000 0.00221 0.00207 2.07518 R25 2.07592 -0.00048 0.00000 0.00040 0.00040 2.07632 R26 2.70725 -0.00386 0.00000 -0.01441 -0.01451 2.69274 R27 2.70731 -0.00387 0.00000 -0.01444 -0.01454 2.69277 A1 2.06421 -0.00013 0.00000 0.00327 0.00315 2.06737 A2 2.10572 -0.00009 0.00000 -0.00654 -0.00675 2.09896 A3 2.09491 0.00001 0.00000 -0.00320 -0.00346 2.09144 A4 1.70066 0.00289 0.00000 0.02321 0.02309 1.72375 A5 2.09308 -0.00068 0.00000 -0.01194 -0.01238 2.08070 A6 2.09847 -0.00032 0.00000 0.00057 0.00080 2.09927 A7 1.71708 0.00019 0.00000 0.01670 0.01693 1.73401 A8 1.66266 -0.00129 0.00000 -0.02491 -0.02488 1.63778 A9 2.01414 0.00021 0.00000 0.00486 0.00496 2.01910 A10 1.70118 0.00289 0.00000 0.02293 0.02280 1.72397 A11 2.09301 -0.00069 0.00000 -0.01188 -0.01232 2.08070 A12 2.09825 -0.00032 0.00000 0.00067 0.00091 2.09915 A13 1.71684 0.00019 0.00000 0.01670 0.01693 1.73376 A14 1.66327 -0.00129 0.00000 -0.02517 -0.02514 1.63813 A15 2.01406 0.00021 0.00000 0.00491 0.00501 2.01907 A16 2.06410 -0.00013 0.00000 0.00333 0.00321 2.06731 A17 2.09494 0.00001 0.00000 -0.00323 -0.00350 2.09145 A18 2.10576 -0.00009 0.00000 -0.00656 -0.00677 2.09899 A19 1.53708 0.00138 0.00000 0.00839 0.00789 1.54497 A20 1.87213 -0.00034 0.00000 -0.00636 -0.00634 1.86578 A21 1.81076 0.00228 0.00000 0.03101 0.03094 1.84170 A22 2.26217 -0.00235 0.00000 -0.03757 -0.03739 2.22478 A23 1.97682 0.00165 0.00000 0.02267 0.02218 1.99900 A24 1.90420 -0.00093 0.00000 -0.00071 -0.00095 1.90325 A25 1.87230 -0.00033 0.00000 -0.00643 -0.00642 1.86588 A26 1.53776 0.00138 0.00000 0.00798 0.00747 1.54523 A27 1.81094 0.00227 0.00000 0.03082 0.03074 1.84169 A28 2.26179 -0.00235 0.00000 -0.03730 -0.03712 2.22466 A29 1.90410 -0.00094 0.00000 -0.00065 -0.00088 1.90322 A30 1.97670 0.00165 0.00000 0.02269 0.02223 1.99893 A31 1.92205 0.00003 0.00000 -0.00780 -0.00757 1.91448 A32 1.87800 0.00004 0.00000 -0.00054 -0.00058 1.87743 A33 1.96754 -0.00038 0.00000 -0.00017 -0.00035 1.96720 A34 1.84419 -0.00013 0.00000 -0.00025 -0.00031 1.84388 A35 1.93742 0.00029 0.00000 0.01060 0.01047 1.94788 A36 1.90952 0.00016 0.00000 -0.00216 -0.00201 1.90752 A37 2.15149 0.00004 0.00000 0.00465 0.00444 2.15593 A38 1.96752 -0.00038 0.00000 -0.00017 -0.00035 1.96717 A39 1.92199 0.00002 0.00000 -0.00781 -0.00757 1.91441 A40 1.87810 0.00005 0.00000 -0.00055 -0.00059 1.87751 A41 1.93745 0.00029 0.00000 0.01060 0.01047 1.94792 A42 1.90952 0.00016 0.00000 -0.00216 -0.00200 1.90752 A43 1.84416 -0.00013 0.00000 -0.00024 -0.00030 1.84386 A44 2.15144 0.00004 0.00000 0.00471 0.00451 2.15595 A45 1.96522 -0.00218 0.00000 -0.04355 -0.04352 1.92170 A46 1.90565 -0.00011 0.00000 0.01099 0.01104 1.91670 A47 1.90563 -0.00010 0.00000 0.01101 0.01107 1.91670 A48 1.90645 0.00050 0.00000 0.01033 0.01025 1.91670 A49 1.90642 0.00050 0.00000 0.01034 0.01027 1.91669 A50 1.87217 0.00157 0.00000 0.00299 0.00265 1.87481 A51 1.06668 -0.00022 0.00000 -0.00686 -0.00696 1.05972 A52 1.81062 -0.00016 0.00000 -0.00345 -0.00344 1.80718 A53 1.81037 -0.00016 0.00000 -0.00341 -0.00340 1.80697 A54 1.87036 0.00011 0.00000 -0.00281 -0.00296 1.86739 A55 1.87035 0.00010 0.00000 -0.00281 -0.00296 1.86738 D1 -1.14778 0.00142 0.00000 0.00848 0.00860 -1.13919 D2 -2.96588 -0.00042 0.00000 -0.02255 -0.02225 -2.98814 D3 0.60725 0.00161 0.00000 -0.00651 -0.00640 0.60085 D4 1.78922 0.00027 0.00000 -0.02748 -0.02746 1.76176 D5 -0.02888 -0.00158 0.00000 -0.05851 -0.05831 -0.08719 D6 -2.73893 0.00045 0.00000 -0.04247 -0.04246 -2.78139 D7 0.00020 0.00000 0.00000 -0.00014 -0.00014 0.00006 D8 2.93834 -0.00116 0.00000 -0.03621 -0.03638 2.90196 D9 -2.93812 0.00116 0.00000 0.03600 0.03617 -2.90195 D10 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D11 -1.28912 0.00102 0.00000 0.02661 0.02665 -1.26247 D12 0.99927 -0.00105 0.00000 -0.01186 -0.01173 0.98754 D13 3.01330 -0.00120 0.00000 -0.00105 -0.00115 3.01215 D14 0.83765 0.00109 0.00000 0.02420 0.02445 0.86210 D15 3.12604 -0.00098 0.00000 -0.01427 -0.01394 3.11210 D16 -1.14312 -0.00112 0.00000 -0.00346 -0.00335 -1.14647 D17 2.87410 0.00107 0.00000 0.02689 0.02703 2.90113 D18 -1.12070 -0.00100 0.00000 -0.01159 -0.01136 -1.13206 D19 0.89333 -0.00114 0.00000 -0.00078 -0.00077 0.89256 D20 -0.57604 -0.00145 0.00000 0.00726 0.00714 -0.56890 D21 -2.75022 -0.00157 0.00000 -0.00055 -0.00053 -2.75076 D22 1.53101 -0.00145 0.00000 0.00409 0.00404 1.53505 D23 1.20042 0.00110 0.00000 0.01940 0.01919 1.21960 D24 -0.97376 0.00098 0.00000 0.01159 0.01152 -0.96225 D25 -2.97572 0.00110 0.00000 0.01623 0.01609 -2.95963 D26 2.97849 0.00070 0.00000 0.02653 0.02653 3.00502 D27 0.80431 0.00058 0.00000 0.01873 0.01886 0.82317 D28 -1.19764 0.00070 0.00000 0.02336 0.02343 -1.17422 D29 1.14822 -0.00143 0.00000 -0.00865 -0.00877 1.13945 D30 -1.78861 -0.00027 0.00000 0.02724 0.02723 -1.76138 D31 2.96633 0.00042 0.00000 0.02221 0.02192 2.98825 D32 0.02950 0.00158 0.00000 0.05811 0.05792 0.08742 D33 -0.60779 -0.00161 0.00000 0.00680 0.00668 -0.60111 D34 2.73857 -0.00045 0.00000 0.04269 0.04268 2.78125 D35 -0.99940 0.00104 0.00000 0.01182 0.01169 -0.98771 D36 1.28888 -0.00102 0.00000 -0.02655 -0.02659 1.26229 D37 -3.01346 0.00119 0.00000 0.00105 0.00114 -3.01232 D38 -3.12617 0.00097 0.00000 0.01424 0.01391 -3.11227 D39 -0.83789 -0.00109 0.00000 -0.02414 -0.02438 -0.86227 D40 1.14295 0.00112 0.00000 0.00347 0.00336 1.14631 D41 1.12056 0.00099 0.00000 0.01155 0.01132 1.13188 D42 -2.87434 -0.00107 0.00000 -0.02683 -0.02697 -2.90130 D43 -0.89350 0.00114 0.00000 0.00078 0.00077 -0.89273 D44 2.75117 0.00157 0.00000 0.00021 0.00019 2.75137 D45 -1.53004 0.00145 0.00000 -0.00443 -0.00438 -1.53442 D46 0.57697 0.00145 0.00000 -0.00760 -0.00748 0.56949 D47 0.97379 -0.00097 0.00000 -0.01145 -0.01138 0.96241 D48 2.97576 -0.00109 0.00000 -0.01609 -0.01595 2.95981 D49 -1.20042 -0.00109 0.00000 -0.01926 -0.01906 -1.21947 D50 -0.80430 -0.00058 0.00000 -0.01848 -0.01861 -0.82291 D51 1.19767 -0.00070 0.00000 -0.02312 -0.02318 1.17449 D52 -2.97850 -0.00070 0.00000 -0.02629 -0.02628 -3.00479 D53 0.00003 0.00000 0.00000 0.00002 0.00003 0.00006 D54 -1.78469 -0.00044 0.00000 0.01338 0.01334 -1.77135 D55 1.95119 0.00203 0.00000 0.03225 0.03207 1.98326 D56 1.78384 0.00044 0.00000 -0.01279 -0.01276 1.77109 D57 -0.00088 0.00000 0.00000 0.00057 0.00056 -0.00032 D58 -2.54819 0.00247 0.00000 0.01944 0.01929 -2.52890 D59 -1.95087 -0.00203 0.00000 -0.03243 -0.03225 -1.98312 D60 2.54759 -0.00247 0.00000 -0.01907 -0.01894 2.52866 D61 0.00028 0.00000 0.00000 -0.00020 -0.00020 0.00008 D62 -1.94271 0.00023 0.00000 0.01931 0.01925 -1.92347 D63 2.70221 -0.00280 0.00000 -0.01021 -0.01075 2.69146 D64 0.04845 0.00056 0.00000 0.02692 0.02694 0.07538 D65 1.94250 -0.00022 0.00000 -0.01913 -0.01907 1.92343 D66 -0.04890 -0.00056 0.00000 -0.02659 -0.02662 -0.07551 D67 -2.70161 0.00280 0.00000 0.00986 0.01038 -2.69123 D68 -1.74756 -0.00022 0.00000 -0.02853 -0.02856 -1.77611 D69 2.51230 -0.00021 0.00000 -0.02393 -0.02403 2.48827 D70 0.44388 -0.00048 0.00000 -0.02679 -0.02701 0.41687 D71 -0.00053 0.00000 0.00000 0.00018 0.00018 -0.00035 D72 2.16516 -0.00003 0.00000 -0.00212 -0.00203 2.16313 D73 -2.08951 0.00008 0.00000 0.00246 0.00251 -2.08701 D74 -2.16629 0.00003 0.00000 0.00246 0.00239 -2.16391 D75 -0.00061 0.00000 0.00000 0.00017 0.00017 -0.00043 D76 2.02791 0.00010 0.00000 0.00475 0.00471 2.03262 D77 2.08836 -0.00008 0.00000 -0.00209 -0.00214 2.08622 D78 -2.02914 -0.00010 0.00000 -0.00439 -0.00435 -2.03349 D79 -0.00063 0.00000 0.00000 0.00019 0.00019 -0.00044 D80 -0.48393 0.00062 0.00000 0.03272 0.03271 -0.45122 D81 1.23146 0.00049 0.00000 0.02944 0.02944 1.26090 D82 1.74856 0.00022 0.00000 0.02817 0.02820 1.77677 D83 -0.44282 0.00048 0.00000 0.02644 0.02667 -0.41615 D84 -2.51124 0.00021 0.00000 0.02357 0.02367 -2.48756 D85 0.48344 -0.00063 0.00000 -0.03257 -0.03255 0.45089 D86 -1.23237 -0.00049 0.00000 -0.02922 -0.02922 -1.26158 D87 2.59096 0.00014 0.00000 0.00398 0.00402 2.59499 D88 -2.59060 -0.00014 0.00000 -0.00419 -0.00423 -2.59483 D89 0.47027 0.00102 0.00000 0.01204 0.01209 0.48236 D90 1.57189 0.00074 0.00000 0.00387 0.00384 1.57573 D91 -1.57159 -0.00075 0.00000 -0.00404 -0.00401 -1.57559 D92 -0.46997 -0.00102 0.00000 -0.01221 -0.01226 -0.48222 D93 -1.98525 0.00030 0.00000 0.02214 0.02216 -1.96309 D94 2.14201 0.00275 0.00000 0.06240 0.06246 2.20447 D95 0.07770 0.00100 0.00000 0.04283 0.04300 0.12070 D96 1.98543 -0.00030 0.00000 -0.02228 -0.02229 1.96313 D97 -2.14186 -0.00275 0.00000 -0.06251 -0.06257 -2.20443 D98 -0.07753 -0.00100 0.00000 -0.04295 -0.04312 -0.12065 Item Value Threshold Converged? Maximum Force 0.005598 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.116100 0.001800 NO RMS Displacement 0.027047 0.001200 NO Predicted change in Energy=-1.618579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666756 0.975345 0.044203 2 6 0 -0.723945 0.313779 0.815889 3 6 0 -0.722655 3.040920 0.818186 4 6 0 -1.666132 2.381570 0.045402 5 1 0 -2.234221 0.435289 -0.710059 6 1 0 -2.233077 2.923418 -0.707964 7 6 0 1.175449 0.983774 -0.300040 8 1 0 0.897427 0.329679 -1.108606 9 6 0 1.175784 2.372038 -0.298759 10 1 0 0.898310 3.027663 -1.106280 11 1 0 -0.614882 4.119407 0.719435 12 1 0 -0.617093 -0.764619 0.715192 13 6 0 -0.274568 2.454892 2.140729 14 1 0 0.707726 2.857519 2.408791 15 1 0 -0.964240 2.817154 2.914389 16 6 0 -0.275043 0.897114 2.139330 17 1 0 0.707109 0.493373 2.406236 18 1 0 -0.964597 0.533880 2.912640 19 6 0 2.859190 1.676241 1.046985 20 1 0 2.706990 1.675319 2.134524 21 1 0 3.933367 1.676137 0.815949 22 8 0 2.241833 2.825459 0.473740 23 8 0 2.241185 0.528376 0.471685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386385 0.000000 3 C 2.399370 2.727143 0.000000 4 C 1.406225 2.399401 1.386393 0.000000 5 H 1.087468 2.150399 3.377821 2.163667 0.000000 6 H 2.163668 3.377843 2.150421 1.087467 2.488130 7 C 2.862989 2.302583 3.014147 3.185553 3.477758 8 H 2.884595 2.516501 3.699732 3.480492 3.158672 9 C 3.185657 3.014605 2.301965 2.862696 3.943133 10 H 3.480687 3.700218 2.516202 2.884470 4.085357 11 H 3.383415 3.808412 1.088347 2.139982 4.270648 12 H 2.139976 1.088347 3.808396 3.383431 2.467028 13 C 2.919361 2.557637 1.514376 2.516391 4.005749 14 H 3.843438 3.325302 2.147010 3.383392 4.924375 15 H 3.481919 3.275413 2.121910 2.985544 4.519154 16 C 2.516454 1.514361 2.557671 2.919464 3.488650 17 H 3.383303 2.146945 3.325076 3.843319 4.285568 18 H 2.985942 2.121962 3.275748 3.482408 3.840001 19 C 4.688391 3.840386 3.839832 4.688197 5.529014 20 H 4.897863 3.919682 3.919194 4.897695 5.834800 21 H 5.696322 4.852482 4.851926 5.696119 6.473604 22 O 4.345629 3.901467 2.992200 3.956350 5.210504 23 O 3.956580 2.992745 3.900934 4.345477 4.629735 6 7 8 9 10 6 H 0.000000 7 C 3.942927 0.000000 8 H 4.085101 1.076529 0.000000 9 C 3.477327 1.388265 2.214625 0.000000 10 H 3.158339 2.214568 2.697985 1.076534 0.000000 11 H 2.467065 3.751907 4.471112 2.701204 2.610535 12 H 4.270643 2.701996 2.611034 3.752482 4.471645 13 C 3.488599 3.197514 4.055648 2.839277 3.499540 14 H 4.285653 3.326777 4.335670 2.790268 3.524343 15 H 3.839619 4.274588 5.083092 3.886149 4.436123 16 C 4.005856 2.839359 3.499393 3.197589 4.055857 17 H 4.924231 2.789940 3.523795 3.326565 4.335545 18 H 4.519701 3.886324 4.436130 4.274710 5.083413 19 C 5.528695 2.264722 3.210656 2.264733 3.210598 20 H 5.834531 2.958201 3.950083 2.958188 3.950059 21 H 6.473257 3.054654 3.838463 3.054688 3.838380 22 O 4.629346 2.264445 3.246562 1.392410 2.083844 23 O 5.210261 1.392386 2.083863 2.264454 3.246494 11 12 13 14 15 11 H 0.000000 12 H 4.884028 0.000000 13 C 2.215062 3.537617 0.000000 14 H 2.489091 4.212280 1.094928 0.000000 15 H 2.575992 4.217354 1.097921 1.747207 0.000000 16 C 3.537621 2.215067 1.557779 2.209441 2.182261 17 H 4.212016 2.489113 2.209466 2.364147 2.907161 18 H 4.217635 2.575973 2.182263 2.906858 2.283274 19 C 4.259756 4.260566 3.409254 2.806907 4.405394 20 H 4.360146 4.360886 3.081796 2.338776 3.922998 21 H 5.163860 5.164700 4.479757 3.786498 5.449030 22 O 3.145710 4.595696 3.041127 2.469602 4.029360 23 O 4.594997 3.146567 3.581367 3.395406 4.634658 16 17 18 19 20 16 C 0.000000 17 H 1.094929 0.000000 18 H 1.097922 1.747195 0.000000 19 C 3.409350 2.806811 4.405338 0.000000 20 H 3.081907 2.338878 3.922869 1.098137 0.000000 21 H 4.479836 3.786381 5.448938 1.098743 1.800733 22 O 3.581532 3.395371 4.634735 1.424935 2.073016 23 O 3.041120 2.469231 4.029309 1.424954 2.073038 21 22 23 21 H 0.000000 22 O 2.073484 0.000000 23 O 2.073488 2.297084 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 -2.104346 -0.702604 -0.714315 2 6 0 -1.182037 -1.363580 0.082253 3 6 0 -1.181315 1.363563 0.083147 4 6 0 -2.104015 0.703621 -0.713841 5 1 0 -2.651674 -1.243166 -1.482958 6 1 0 -2.651047 1.244964 -1.482144 7 6 0 0.745930 -0.693788 -0.983680 8 1 0 0.489394 -1.348359 -1.798935 9 6 0 0.745973 0.694477 -0.983122 10 1 0 0.489714 1.349625 -1.798007 11 1 0 -1.071181 2.442019 -0.013303 12 1 0 -1.072373 -2.442009 -0.015031 13 6 0 -0.768063 0.778313 1.417328 14 1 0 0.206766 1.181276 1.710923 15 1 0 -1.477914 1.140841 2.172387 16 6 0 -0.768212 -0.779465 1.416736 17 1 0 0.206655 -1.182871 1.709598 18 1 0 -1.477802 -1.142433 2.171832 19 6 0 2.393526 -0.000283 0.406804 20 1 0 2.212772 -0.000668 1.489963 21 1 0 3.473409 -0.000293 0.204104 22 8 0 1.791249 1.148513 -0.183087 23 8 0 1.791081 -1.148571 -0.183949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111262 1.0259470 0.9602793 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3319933583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000184 0.005012 -0.000053 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.506452812 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 -0.001264615 0.000219358 0.000019035 2 6 0.000901817 -0.000058531 -0.000515948 3 6 0.000906001 0.000068143 -0.000512018 4 6 -0.001272427 -0.000220704 0.000012387 5 1 0.000001699 0.000008697 -0.000051719 6 1 0.000000951 -0.000008703 -0.000050931 7 6 -0.000466301 -0.001296781 0.001051123 8 1 0.000250139 0.000351023 -0.000514473 9 6 -0.000470755 0.001287541 0.001055395 10 1 0.000248595 -0.000349553 -0.000516490 11 1 -0.000277956 0.000079795 0.000317802 12 1 -0.000274595 -0.000079414 0.000315688 13 6 -0.000442977 -0.000048223 0.000433649 14 1 -0.000208354 0.000219517 -0.000415637 15 1 0.000002843 -0.000011240 0.000040068 16 6 -0.000443877 0.000045759 0.000429717 17 1 -0.000207101 -0.000216055 -0.000412122 18 1 0.000000809 0.000010651 0.000038970 19 6 0.000119358 -0.000000132 -0.000634841 20 1 0.000229878 -0.000002914 0.000346696 21 1 0.000046062 -0.000000403 0.000214215 22 8 0.001310598 -0.000042570 -0.000326005 23 8 0.001310209 0.000044738 -0.000324559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310598 RMS 0.000515578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963009 RMS 0.000239498 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04115 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01765 0.01954 0.02287 0.02329 0.02499 Eigenvalues --- 0.02856 0.03065 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04686 0.04972 0.05224 Eigenvalues --- 0.05235 0.05356 0.05419 0.06137 0.06359 Eigenvalues --- 0.08161 0.08288 0.08770 0.09301 0.11108 Eigenvalues --- 0.11644 0.12038 0.12654 0.15404 0.16188 Eigenvalues --- 0.16865 0.18772 0.22901 0.23766 0.25390 Eigenvalues --- 0.25895 0.27432 0.28196 0.29663 0.30200 Eigenvalues --- 0.30799 0.31878 0.33144 0.33759 0.34975 Eigenvalues --- 0.34997 0.35867 0.35956 0.38579 0.38711 Eigenvalues --- 0.40517 0.40818 0.43030 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.55866 0.55839 -0.17879 0.17877 -0.14479 D63 R13 D56 D54 D3 1 0.14477 -0.13280 -0.11096 0.11093 -0.10569 RFO step: Lambda0=2.213956734D-06 Lambda=-2.07718061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854856 RMS(Int)= 0.00008925 Iteration 2 RMS(Cart)= 0.00008161 RMS(Int)= 0.00005123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61989 0.00096 0.00000 0.00051 0.00051 2.62040 R2 2.65738 -0.00007 0.00000 0.00183 0.00183 2.65921 R3 2.05502 0.00003 0.00000 0.00009 0.00009 2.05511 R4 4.35125 0.00063 0.00000 0.02095 0.02097 4.37222 R5 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R6 2.86173 0.00008 0.00000 0.00078 0.00074 2.86246 R7 2.61990 0.00096 0.00000 0.00045 0.00045 2.62035 R8 4.35008 0.00063 0.00000 0.02256 0.02258 4.37267 R9 2.05668 0.00002 0.00000 0.00010 0.00010 2.05677 R10 2.86176 0.00008 0.00000 0.00072 0.00068 2.86243 R11 2.05502 0.00003 0.00000 0.00010 0.00010 2.05512 R12 2.03435 0.00011 0.00000 0.00054 0.00054 2.03488 R13 2.62344 0.00083 0.00000 0.00190 0.00198 2.62542 R14 2.63123 0.00052 0.00000 0.00102 0.00109 2.63232 R15 2.03435 0.00011 0.00000 0.00051 0.00051 2.03486 R16 2.63127 0.00052 0.00000 0.00090 0.00097 2.63224 R17 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06890 R18 2.07477 0.00002 0.00000 0.00014 0.00014 2.07491 R19 2.94377 -0.00003 0.00000 0.00035 0.00030 2.94407 R20 4.41965 0.00049 0.00000 -0.01008 -0.01009 4.40956 R21 2.06912 0.00016 0.00000 -0.00017 -0.00023 2.06889 R22 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R23 4.41984 0.00049 0.00000 -0.01025 -0.01026 4.40958 R24 2.07518 0.00025 0.00000 0.00181 0.00186 2.07704 R25 2.07632 0.00000 0.00000 -0.00097 -0.00097 2.07536 R26 2.69274 -0.00014 0.00000 0.00079 0.00076 2.69350 R27 2.69277 -0.00014 0.00000 0.00074 0.00071 2.69348 A1 2.06737 -0.00010 0.00000 0.00017 0.00016 2.06753 A2 2.09896 0.00007 0.00000 0.00012 0.00012 2.09909 A3 2.09144 0.00001 0.00000 -0.00058 -0.00058 2.09086 A4 1.72375 0.00057 0.00000 0.00463 0.00466 1.72841 A5 2.08070 -0.00004 0.00000 -0.00056 -0.00059 2.08011 A6 2.09927 -0.00011 0.00000 -0.00072 -0.00072 2.09855 A7 1.73401 0.00001 0.00000 0.00589 0.00589 1.73989 A8 1.63778 -0.00026 0.00000 -0.00338 -0.00340 1.63437 A9 2.01910 0.00000 0.00000 -0.00188 -0.00187 2.01723 A10 1.72397 0.00057 0.00000 0.00430 0.00432 1.72830 A11 2.08070 -0.00004 0.00000 -0.00053 -0.00056 2.08013 A12 2.09915 -0.00011 0.00000 -0.00055 -0.00055 2.09860 A13 1.73376 0.00002 0.00000 0.00602 0.00602 1.73978 A14 1.63813 -0.00026 0.00000 -0.00379 -0.00382 1.63431 A15 2.01907 0.00000 0.00000 -0.00181 -0.00179 2.01728 A16 2.06731 -0.00010 0.00000 0.00027 0.00026 2.06757 A17 2.09145 0.00001 0.00000 -0.00059 -0.00059 2.09086 A18 2.09899 0.00007 0.00000 0.00008 0.00008 2.09907 A19 1.54497 0.00013 0.00000 -0.00011 -0.00015 1.54482 A20 1.86578 -0.00010 0.00000 -0.00123 -0.00124 1.86454 A21 1.84170 0.00052 0.00000 0.01921 0.01926 1.86096 A22 2.22478 -0.00023 0.00000 -0.00781 -0.00780 2.21697 A23 1.99900 0.00010 0.00000 -0.00079 -0.00085 1.99815 A24 1.90325 -0.00016 0.00000 -0.00087 -0.00100 1.90226 A25 1.86588 -0.00010 0.00000 -0.00147 -0.00148 1.86440 A26 1.54523 0.00013 0.00000 -0.00059 -0.00063 1.54460 A27 1.84169 0.00052 0.00000 0.01915 0.01920 1.86088 A28 2.22466 -0.00023 0.00000 -0.00758 -0.00757 2.21709 A29 1.90322 -0.00016 0.00000 -0.00076 -0.00088 1.90234 A30 1.99893 0.00010 0.00000 -0.00066 -0.00071 1.99822 A31 1.91448 0.00000 0.00000 -0.00504 -0.00507 1.90942 A32 1.87743 -0.00004 0.00000 0.00169 0.00170 1.87913 A33 1.96720 0.00007 0.00000 0.00043 0.00044 1.96764 A34 1.84388 0.00003 0.00000 0.00028 0.00030 1.84417 A35 1.94788 -0.00006 0.00000 0.00265 0.00265 1.95053 A36 1.90752 0.00000 0.00000 0.00000 -0.00002 1.90750 A37 2.15593 0.00020 0.00000 -0.00266 -0.00269 2.15324 A38 1.96717 0.00007 0.00000 0.00046 0.00048 1.96765 A39 1.91441 0.00000 0.00000 -0.00497 -0.00500 1.90941 A40 1.87751 -0.00004 0.00000 0.00158 0.00160 1.87911 A41 1.94792 -0.00006 0.00000 0.00261 0.00261 1.95053 A42 1.90752 0.00000 0.00000 0.00000 -0.00002 1.90750 A43 1.84386 0.00003 0.00000 0.00031 0.00033 1.84419 A44 2.15595 0.00020 0.00000 -0.00270 -0.00273 2.15322 A45 1.92170 0.00017 0.00000 -0.00297 -0.00305 1.91865 A46 1.91670 -0.00022 0.00000 0.00259 0.00272 1.91942 A47 1.91670 -0.00022 0.00000 0.00261 0.00274 1.91945 A48 1.91670 -0.00005 0.00000 -0.00023 -0.00019 1.91651 A49 1.91669 -0.00005 0.00000 -0.00020 -0.00016 1.91653 A50 1.87481 0.00037 0.00000 -0.00174 -0.00201 1.87280 A51 1.05972 -0.00017 0.00000 0.00541 0.00540 1.06512 A52 1.80718 0.00013 0.00000 0.01604 0.01597 1.82316 A53 1.80697 0.00013 0.00000 0.01623 0.01617 1.82314 A54 1.86739 -0.00004 0.00000 -0.00130 -0.00155 1.86584 A55 1.86738 -0.00004 0.00000 -0.00128 -0.00154 1.86585 D1 -1.13919 0.00022 0.00000 0.00134 0.00135 -1.13783 D2 -2.98814 -0.00014 0.00000 -0.00839 -0.00839 -2.99652 D3 0.60085 0.00024 0.00000 0.00002 0.00001 0.60086 D4 1.76176 0.00012 0.00000 -0.00010 -0.00009 1.76167 D5 -0.08719 -0.00024 0.00000 -0.00982 -0.00982 -0.09701 D6 -2.78139 0.00014 0.00000 -0.00142 -0.00143 -2.78282 D7 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D8 2.90196 -0.00009 0.00000 -0.00130 -0.00130 2.90066 D9 -2.90195 0.00009 0.00000 0.00115 0.00115 -2.90080 D10 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 -1.26247 0.00010 0.00000 0.00689 0.00689 -1.25557 D12 0.98754 -0.00012 0.00000 -0.00173 -0.00174 0.98580 D13 3.01215 -0.00010 0.00000 0.00581 0.00578 3.01793 D14 0.86210 0.00022 0.00000 0.00931 0.00933 0.87143 D15 3.11210 0.00001 0.00000 0.00068 0.00070 3.11281 D16 -1.14647 0.00002 0.00000 0.00822 0.00822 -1.13825 D17 2.90113 0.00017 0.00000 0.00758 0.00759 2.90872 D18 -1.13206 -0.00004 0.00000 -0.00105 -0.00104 -1.13309 D19 0.89256 -0.00003 0.00000 0.00649 0.00648 0.89904 D20 -0.56890 -0.00028 0.00000 -0.00021 -0.00021 -0.56911 D21 -2.75076 -0.00025 0.00000 -0.00018 -0.00016 -2.75092 D22 1.53505 -0.00026 0.00000 0.00114 0.00115 1.53619 D23 1.21960 0.00021 0.00000 0.00302 0.00303 1.22264 D24 -0.96225 0.00024 0.00000 0.00305 0.00308 -0.95917 D25 -2.95963 0.00023 0.00000 0.00437 0.00439 -2.95524 D26 3.00502 0.00010 0.00000 0.00760 0.00760 3.01261 D27 0.82317 0.00013 0.00000 0.00763 0.00764 0.83081 D28 -1.17422 0.00012 0.00000 0.00895 0.00895 -1.16527 D29 1.13945 -0.00022 0.00000 -0.00153 -0.00154 1.13791 D30 -1.76138 -0.00012 0.00000 -0.00031 -0.00032 -1.76170 D31 2.98825 0.00014 0.00000 0.00815 0.00815 2.99640 D32 0.08742 0.00024 0.00000 0.00938 0.00937 0.09679 D33 -0.60111 -0.00024 0.00000 0.00045 0.00046 -0.60065 D34 2.78125 -0.00014 0.00000 0.00167 0.00168 2.78293 D35 -0.98771 0.00011 0.00000 0.00188 0.00188 -0.98583 D36 1.26229 -0.00010 0.00000 -0.00674 -0.00673 1.25556 D37 -3.01232 0.00010 0.00000 -0.00565 -0.00562 -3.01795 D38 -3.11227 -0.00001 0.00000 -0.00051 -0.00053 -3.11280 D39 -0.86227 -0.00022 0.00000 -0.00912 -0.00914 -0.87141 D40 1.14631 -0.00003 0.00000 -0.00804 -0.00803 1.13827 D41 1.13188 0.00004 0.00000 0.00122 0.00120 1.13309 D42 -2.90130 -0.00017 0.00000 -0.00740 -0.00741 -2.90871 D43 -0.89273 0.00003 0.00000 -0.00631 -0.00630 -0.89903 D44 2.75137 0.00025 0.00000 -0.00059 -0.00060 2.75076 D45 -1.53442 0.00026 0.00000 -0.00193 -0.00193 -1.53635 D46 0.56949 0.00028 0.00000 -0.00053 -0.00053 0.56896 D47 0.96241 -0.00024 0.00000 -0.00321 -0.00324 0.95917 D48 2.95981 -0.00023 0.00000 -0.00455 -0.00456 2.95524 D49 -1.21947 -0.00021 0.00000 -0.00315 -0.00316 -1.22264 D50 -0.82291 -0.00013 0.00000 -0.00774 -0.00775 -0.83065 D51 1.17449 -0.00012 0.00000 -0.00908 -0.00907 1.16542 D52 -3.00479 -0.00010 0.00000 -0.00768 -0.00767 -3.01246 D53 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D54 -1.77135 0.00001 0.00000 0.00552 0.00553 -1.76582 D55 1.98326 0.00048 0.00000 0.02110 0.02112 2.00438 D56 1.77109 -0.00001 0.00000 -0.00487 -0.00489 1.76620 D57 -0.00032 0.00000 0.00000 0.00069 0.00069 0.00037 D58 -2.52890 0.00047 0.00000 0.01628 0.01628 -2.51261 D59 -1.98312 -0.00048 0.00000 -0.02134 -0.02135 -2.00447 D60 2.52866 -0.00047 0.00000 -0.01577 -0.01578 2.51288 D61 0.00008 0.00000 0.00000 -0.00019 -0.00018 -0.00010 D62 -1.92347 0.00005 0.00000 0.01795 0.01790 -1.90556 D63 2.69146 -0.00039 0.00000 0.00900 0.00897 2.70043 D64 0.07538 0.00013 0.00000 0.02585 0.02586 0.10124 D65 1.92343 -0.00005 0.00000 -0.01791 -0.01786 1.90557 D66 -0.07551 -0.00013 0.00000 -0.02556 -0.02556 -0.10108 D67 -2.69123 0.00039 0.00000 -0.00950 -0.00946 -2.70069 D68 -1.77611 -0.00016 0.00000 -0.00659 -0.00654 -1.78265 D69 2.48827 -0.00013 0.00000 -0.00627 -0.00624 2.48203 D70 0.41687 -0.00012 0.00000 -0.00786 -0.00782 0.40905 D71 -0.00035 0.00000 0.00000 0.00041 0.00041 0.00006 D72 2.16313 0.00001 0.00000 -0.00381 -0.00384 2.15929 D73 -2.08701 0.00001 0.00000 -0.00188 -0.00190 -2.08891 D74 -2.16391 -0.00001 0.00000 0.00471 0.00474 -2.15917 D75 -0.00043 0.00000 0.00000 0.00049 0.00049 0.00006 D76 2.03262 0.00000 0.00000 0.00241 0.00243 2.03505 D77 2.08622 0.00000 0.00000 0.00281 0.00283 2.08905 D78 -2.03349 0.00000 0.00000 -0.00141 -0.00142 -2.03491 D79 -0.00044 0.00000 0.00000 0.00052 0.00052 0.00008 D80 -0.45122 0.00014 0.00000 0.00809 0.00805 -0.44317 D81 1.26090 0.00019 0.00000 0.01923 0.01927 1.28017 D82 1.77677 0.00016 0.00000 0.00585 0.00580 1.78257 D83 -0.41615 0.00011 0.00000 0.00706 0.00702 -0.40913 D84 -2.48756 0.00013 0.00000 0.00547 0.00544 -2.48213 D85 0.45089 -0.00014 0.00000 -0.00772 -0.00768 0.44321 D86 -1.26158 -0.00019 0.00000 -0.01854 -0.01857 -1.28016 D87 2.59499 0.00007 0.00000 -0.00526 -0.00536 2.58963 D88 -2.59483 -0.00007 0.00000 0.00508 0.00518 -2.58966 D89 0.48236 0.00016 0.00000 -0.00474 -0.00491 0.47745 D90 1.57573 0.00002 0.00000 0.00561 0.00562 1.58135 D91 -1.57559 -0.00002 0.00000 -0.00573 -0.00574 -1.58134 D92 -0.48222 -0.00016 0.00000 0.00461 0.00479 -0.47744 D93 -1.96309 0.00041 0.00000 0.03749 0.03744 -1.92565 D94 2.20447 0.00037 0.00000 0.03967 0.03961 2.24408 D95 0.12070 0.00024 0.00000 0.04107 0.04109 0.16179 D96 1.96313 -0.00041 0.00000 -0.03762 -0.03757 1.92557 D97 -2.20443 -0.00037 0.00000 -0.03976 -0.03970 -2.24413 D98 -0.12065 -0.00024 0.00000 -0.04118 -0.04120 -0.16185 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042609 0.001800 NO RMS Displacement 0.008535 0.001200 NO Predicted change in Energy=-1.046890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673845 0.974838 0.046805 2 6 0 -0.729580 0.313013 0.816974 3 6 0 -0.728819 3.041889 0.819523 4 6 0 -1.673385 2.382032 0.048077 5 1 0 -2.241708 0.435279 -0.707584 6 1 0 -2.240881 2.923322 -0.705351 7 6 0 1.183366 0.983165 -0.298664 8 1 0 0.902206 0.335582 -1.111753 9 6 0 1.183886 2.372478 -0.297462 10 1 0 0.902935 3.021771 -1.109245 11 1 0 -0.627249 4.121464 0.725649 12 1 0 -0.628789 -0.766471 0.721229 13 6 0 -0.278562 2.455072 2.141390 14 1 0 0.704174 2.860345 2.403306 15 1 0 -0.965149 2.817321 2.917897 16 6 0 -0.279043 0.897136 2.139958 17 1 0 0.703423 0.490779 2.401182 18 1 0 -0.965912 0.533879 2.915740 19 6 0 2.868936 1.676086 1.044959 20 1 0 2.695607 1.675184 2.130326 21 1 0 3.947509 1.675944 0.838098 22 8 0 2.264381 2.824817 0.456299 23 8 0 2.263660 0.528802 0.454243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386655 0.000000 3 C 2.400597 2.728877 0.000000 4 C 1.407194 2.400585 1.386631 0.000000 5 H 1.087518 2.150758 3.378654 2.164223 0.000000 6 H 2.164222 3.378641 2.150728 1.087520 2.488044 7 C 2.878033 2.313679 3.024093 3.199701 3.492639 8 H 2.896023 2.526504 3.703264 3.488099 3.171354 9 C 3.199773 3.024023 2.313915 2.878105 3.956720 10 H 3.488006 3.703079 2.526494 2.895874 4.091461 11 H 3.384885 3.810919 1.088398 2.139890 4.271837 12 H 2.139895 1.088400 3.810942 3.384877 2.467229 13 C 2.919794 2.558498 1.514734 2.516511 4.006266 14 H 3.842293 3.325808 2.143548 3.380633 4.923089 15 H 3.484273 3.277335 2.123548 2.987798 4.521928 16 C 2.516506 1.514751 2.558479 2.919773 3.489107 17 H 3.380653 2.143551 3.325827 3.842286 4.282675 18 H 2.987709 2.123548 3.277263 3.484205 3.842637 19 C 4.703713 3.854770 3.854877 4.703702 5.543437 20 H 4.891182 3.913094 3.913155 4.891165 5.828223 21 H 5.719906 4.871672 4.871775 5.719891 6.498830 22 O 4.370324 3.924671 3.022961 3.983554 5.231573 23 O 3.983580 3.022850 3.924789 4.370328 4.653701 6 7 8 9 10 6 H 0.000000 7 C 3.956649 0.000000 8 H 4.091523 1.076814 0.000000 9 C 3.492682 1.389314 2.211642 0.000000 10 H 3.171183 2.211696 2.686191 1.076804 0.000000 11 H 2.467207 3.765165 4.477520 2.717704 2.630138 12 H 4.271832 2.717593 2.630265 3.765173 4.477454 13 C 3.489110 3.202751 4.058250 2.844921 3.504813 14 H 4.282647 3.324767 4.332354 2.786088 3.521872 15 H 3.842740 4.280947 5.087644 3.892913 4.444031 16 C 4.006248 2.844806 3.504900 3.202782 4.058136 17 H 4.923082 2.786030 3.521977 3.324804 4.332301 18 H 4.521868 3.892769 4.444085 4.280975 5.087505 19 C 5.543411 2.264202 3.211913 2.264167 3.211951 20 H 5.828192 2.943766 3.939785 2.943752 3.939771 21 H 6.498797 3.068006 3.856470 3.067943 3.856531 22 O 4.653656 2.265005 3.242006 1.392923 2.084047 23 O 5.231566 1.392965 2.084043 2.264976 3.242062 11 12 13 14 15 11 H 0.000000 12 H 4.887937 0.000000 13 C 2.214220 3.538059 0.000000 14 H 2.485487 4.214258 1.094814 0.000000 15 H 2.573114 4.216877 1.097993 1.747368 0.000000 16 C 3.538051 2.214205 1.557936 2.211393 2.182438 17 H 4.214258 2.485500 2.211387 2.369567 2.909282 18 H 4.216866 2.573022 2.182441 2.909333 2.283442 19 C 4.278451 4.278430 3.422823 2.816694 4.417071 20 H 4.358759 4.358766 3.074740 2.333437 3.914828 21 H 5.188605 5.188598 4.490578 3.791030 5.455503 22 O 3.180466 4.619304 3.072914 2.495265 4.060713 23 O 4.619333 3.180452 3.608307 3.415690 4.661772 16 17 18 19 20 16 C 0.000000 17 H 1.094808 0.000000 18 H 1.097990 1.747371 0.000000 19 C 3.422799 2.816689 4.417071 0.000000 20 H 3.074735 2.333447 3.914865 1.099120 0.000000 21 H 4.490560 3.791035 5.455513 1.098232 1.799198 22 O 3.608278 3.415684 4.661764 1.425339 2.076050 23 O 3.072889 2.495268 4.060682 1.425330 2.076060 21 22 23 21 H 0.000000 22 O 2.073307 0.000000 23 O 2.073313 2.296017 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 -2.111050 -0.703656 -0.720412 2 6 0 -1.191368 -1.364433 0.079819 3 6 0 -1.191504 1.364444 0.079754 4 6 0 -2.111051 0.703538 -0.720485 5 1 0 -2.654655 -1.244123 -1.491829 6 1 0 -2.654643 1.243921 -1.491974 7 6 0 0.755640 -0.694718 -0.975527 8 1 0 0.500480 -1.343170 -1.796460 9 6 0 0.755706 0.694596 -0.975651 10 1 0 0.500326 1.343020 -1.796525 11 1 0 -1.087345 2.443962 -0.011910 12 1 0 -1.087282 -2.443975 -0.011654 13 6 0 -0.783023 0.779040 1.415742 14 1 0 0.190835 1.184887 1.708157 15 1 0 -1.493888 1.141804 2.169838 16 6 0 -0.782992 -0.778897 1.415801 17 1 0 0.190860 -1.184680 1.708299 18 1 0 -1.493898 -1.141638 2.169865 19 6 0 2.397749 0.000043 0.419964 20 1 0 2.190247 0.000122 1.499319 21 1 0 3.482315 0.000059 0.247252 22 8 0 1.811734 1.148012 -0.188596 23 8 0 1.811766 -1.148005 -0.188456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107331 1.0157687 0.9512580 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9505486660 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000221 0.001968 -0.000052 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.506561874 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049393 -0.000056484 0.000017927 2 6 -0.000361005 0.000048561 -0.000028568 3 6 -0.000347091 -0.000042234 -0.000034431 4 6 0.000035195 0.000054352 0.000017162 5 1 -0.000011554 -0.000006758 0.000018797 6 1 -0.000012274 0.000006145 0.000019548 7 6 0.000285092 0.000225125 0.000032583 8 1 -0.000052481 -0.000005788 0.000045402 9 6 0.000262965 -0.000226198 0.000041685 10 1 -0.000046796 0.000005333 0.000040335 11 1 0.000031322 -0.000004804 0.000009532 12 1 0.000036684 0.000005596 0.000005244 13 6 0.000005495 -0.000013731 0.000027282 14 1 0.000009736 -0.000092333 0.000072039 15 1 -0.000021084 -0.000002645 -0.000050436 16 6 0.000004473 0.000012837 0.000022540 17 1 0.000012518 0.000091318 0.000074232 18 1 -0.000021489 0.000002909 -0.000049842 19 6 0.000100452 -0.000000603 -0.000602346 20 1 -0.000193853 -0.000000192 -0.000127491 21 1 -0.000076374 -0.000000959 -0.000028761 22 8 0.000158237 -0.000146797 0.000237562 23 8 0.000152440 0.000147349 0.000240005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602346 RMS 0.000132378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316581 RMS 0.000060805 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04193 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01502 Eigenvalues --- 0.01802 0.01954 0.02286 0.02339 0.02499 Eigenvalues --- 0.02857 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04013 0.04246 0.04684 0.04968 0.05223 Eigenvalues --- 0.05225 0.05354 0.05432 0.06128 0.06359 Eigenvalues --- 0.08155 0.08267 0.08767 0.09272 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15397 0.16181 Eigenvalues --- 0.16857 0.18759 0.22850 0.23763 0.25383 Eigenvalues --- 0.25878 0.27428 0.28166 0.29660 0.30200 Eigenvalues --- 0.30797 0.31874 0.33138 0.33754 0.34975 Eigenvalues --- 0.34997 0.35867 0.35956 0.38579 0.38711 Eigenvalues --- 0.40514 0.40812 0.43030 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56347 0.56273 0.17262 -0.17251 -0.14688 D63 R13 D54 D56 D33 1 0.14676 -0.13310 0.11268 -0.11256 0.10559 RFO step: Lambda0=2.252083278D-06 Lambda=-7.32136764D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192952 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62040 -0.00007 0.00000 0.00032 0.00032 2.62072 R2 2.65921 0.00001 0.00000 -0.00052 -0.00052 2.65869 R3 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R4 4.37222 0.00023 0.00000 -0.00158 -0.00158 4.37064 R5 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R6 2.86246 -0.00003 0.00000 0.00025 0.00025 2.86271 R7 2.62035 -0.00006 0.00000 0.00045 0.00045 2.62080 R8 4.37267 0.00023 0.00000 -0.00337 -0.00337 4.36930 R9 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R10 2.86243 -0.00003 0.00000 0.00033 0.00033 2.86277 R11 2.05512 0.00000 0.00000 -0.00002 -0.00002 2.05509 R12 2.03488 -0.00002 0.00000 0.00001 0.00001 2.03489 R13 2.62542 -0.00014 0.00000 0.00065 0.00065 2.62608 R14 2.63232 0.00000 0.00000 -0.00023 -0.00023 2.63209 R15 2.03486 -0.00002 0.00000 0.00006 0.00006 2.03492 R16 2.63224 0.00000 0.00000 -0.00002 -0.00002 2.63223 R17 2.06890 0.00001 0.00000 0.00002 0.00001 2.06891 R18 2.07491 -0.00002 0.00000 -0.00009 -0.00009 2.07481 R19 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94367 R20 4.40956 0.00003 0.00000 0.01335 0.01335 4.42291 R21 2.06889 0.00002 0.00000 0.00004 0.00004 2.06893 R22 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R23 4.40958 0.00002 0.00000 0.01337 0.01337 4.42295 R24 2.07704 0.00005 0.00000 -0.00022 -0.00022 2.07682 R25 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R26 2.69350 -0.00031 0.00000 -0.00110 -0.00110 2.69240 R27 2.69348 -0.00032 0.00000 -0.00105 -0.00105 2.69244 A1 2.06753 -0.00002 0.00000 -0.00014 -0.00014 2.06739 A2 2.09909 0.00000 0.00000 0.00003 0.00003 2.09912 A3 2.09086 0.00001 0.00000 0.00025 0.00025 2.09111 A4 1.72841 0.00007 0.00000 0.00029 0.00029 1.72870 A5 2.08011 -0.00001 0.00000 -0.00004 -0.00004 2.08006 A6 2.09855 0.00002 0.00000 -0.00016 -0.00017 2.09838 A7 1.73989 -0.00002 0.00000 0.00038 0.00038 1.74027 A8 1.63437 -0.00006 0.00000 0.00050 0.00050 1.63488 A9 2.01723 -0.00001 0.00000 -0.00031 -0.00031 2.01692 A10 1.72830 0.00007 0.00000 0.00066 0.00067 1.72896 A11 2.08013 -0.00001 0.00000 -0.00012 -0.00012 2.08001 A12 2.09860 0.00002 0.00000 -0.00035 -0.00035 2.09825 A13 1.73978 -0.00002 0.00000 0.00047 0.00047 1.74025 A14 1.63431 -0.00006 0.00000 0.00086 0.00085 1.63517 A15 2.01728 -0.00001 0.00000 -0.00042 -0.00042 2.01686 A16 2.06757 -0.00002 0.00000 -0.00028 -0.00028 2.06730 A17 2.09086 0.00002 0.00000 0.00027 0.00027 2.09113 A18 2.09907 0.00001 0.00000 0.00009 0.00010 2.09917 A19 1.54482 -0.00007 0.00000 -0.00045 -0.00045 1.54437 A20 1.86454 -0.00002 0.00000 -0.00025 -0.00025 1.86429 A21 1.86096 0.00010 0.00000 0.00225 0.00225 1.86321 A22 2.21697 0.00003 0.00000 -0.00080 -0.00080 2.21618 A23 1.99815 -0.00001 0.00000 0.00009 0.00009 1.99824 A24 1.90226 -0.00002 0.00000 -0.00010 -0.00010 1.90216 A25 1.86440 -0.00002 0.00000 0.00018 0.00018 1.86458 A26 1.54460 -0.00007 0.00000 0.00020 0.00020 1.54479 A27 1.86088 0.00010 0.00000 0.00238 0.00238 1.86326 A28 2.21709 0.00002 0.00000 -0.00112 -0.00112 2.21597 A29 1.90234 -0.00002 0.00000 -0.00031 -0.00031 1.90202 A30 1.99822 -0.00001 0.00000 -0.00012 -0.00012 1.99810 A31 1.90942 0.00000 0.00000 0.00054 0.00054 1.90996 A32 1.87913 -0.00001 0.00000 -0.00021 -0.00021 1.87892 A33 1.96764 0.00000 0.00000 -0.00017 -0.00017 1.96748 A34 1.84417 0.00003 0.00000 0.00044 0.00044 1.84461 A35 1.95053 -0.00001 0.00000 -0.00087 -0.00087 1.94966 A36 1.90750 -0.00001 0.00000 0.00033 0.00033 1.90783 A37 2.15324 0.00002 0.00000 0.00155 0.00154 2.15478 A38 1.96765 0.00000 0.00000 -0.00019 -0.00018 1.96746 A39 1.90941 0.00000 0.00000 0.00055 0.00055 1.90996 A40 1.87911 -0.00001 0.00000 -0.00016 -0.00016 1.87896 A41 1.95053 -0.00001 0.00000 -0.00086 -0.00086 1.94966 A42 1.90750 -0.00001 0.00000 0.00031 0.00031 1.90782 A43 1.84419 0.00003 0.00000 0.00040 0.00040 1.84458 A44 2.15322 0.00002 0.00000 0.00161 0.00161 2.15483 A45 1.91865 0.00011 0.00000 0.00083 0.00083 1.91948 A46 1.91942 -0.00013 0.00000 -0.00119 -0.00119 1.91823 A47 1.91945 -0.00013 0.00000 -0.00126 -0.00126 1.91818 A48 1.91651 -0.00001 0.00000 0.00043 0.00043 1.91694 A49 1.91653 -0.00001 0.00000 0.00038 0.00038 1.91691 A50 1.87280 0.00018 0.00000 0.00081 0.00080 1.87361 A51 1.06512 -0.00005 0.00000 -0.00454 -0.00454 1.06059 A52 1.82316 0.00011 0.00000 -0.00019 -0.00019 1.82296 A53 1.82314 0.00011 0.00000 -0.00022 -0.00023 1.82291 A54 1.86584 -0.00006 0.00000 0.00009 0.00009 1.86593 A55 1.86585 -0.00006 0.00000 0.00006 0.00006 1.86591 D1 -1.13783 0.00002 0.00000 0.00019 0.00019 -1.13764 D2 -2.99652 0.00000 0.00000 -0.00043 -0.00043 -2.99695 D3 0.60086 -0.00001 0.00000 0.00093 0.00093 0.60178 D4 1.76167 0.00003 0.00000 0.00091 0.00091 1.76258 D5 -0.09701 0.00001 0.00000 0.00029 0.00029 -0.09672 D6 -2.78282 0.00000 0.00000 0.00165 0.00165 -2.78118 D7 -0.00012 0.00000 0.00000 0.00028 0.00028 0.00016 D8 2.90066 0.00001 0.00000 0.00070 0.00070 2.90136 D9 -2.90080 0.00000 0.00000 -0.00040 -0.00040 -2.90120 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -1.25557 0.00000 0.00000 0.00107 0.00107 -1.25451 D12 0.98580 -0.00001 0.00000 0.00000 0.00000 0.98580 D13 3.01793 0.00002 0.00000 0.00086 0.00086 3.01879 D14 0.87143 0.00001 0.00000 0.00122 0.00122 0.87266 D15 3.11281 0.00000 0.00000 0.00016 0.00016 3.11296 D16 -1.13825 0.00003 0.00000 0.00102 0.00102 -1.13723 D17 2.90872 -0.00002 0.00000 0.00107 0.00107 2.90979 D18 -1.13309 -0.00003 0.00000 0.00001 0.00001 -1.13308 D19 0.89904 0.00000 0.00000 0.00087 0.00087 0.89991 D20 -0.56911 0.00000 0.00000 -0.00082 -0.00082 -0.56993 D21 -2.75092 0.00001 0.00000 0.00002 0.00002 -2.75089 D22 1.53619 -0.00002 0.00000 -0.00064 -0.00064 1.53555 D23 1.22264 0.00005 0.00000 -0.00020 -0.00020 1.22244 D24 -0.95917 0.00006 0.00000 0.00064 0.00064 -0.95853 D25 -2.95524 0.00003 0.00000 -0.00003 -0.00003 -2.95527 D26 3.01261 -0.00001 0.00000 0.00043 0.00043 3.01304 D27 0.83081 0.00000 0.00000 0.00126 0.00126 0.83207 D28 -1.16527 -0.00003 0.00000 0.00060 0.00060 -1.16467 D29 1.13791 -0.00002 0.00000 -0.00018 -0.00018 1.13773 D30 -1.76170 -0.00003 0.00000 -0.00063 -0.00063 -1.76232 D31 2.99640 0.00000 0.00000 0.00077 0.00076 2.99717 D32 0.09679 -0.00001 0.00000 0.00032 0.00032 0.09711 D33 -0.60065 0.00001 0.00000 -0.00151 -0.00151 -0.60216 D34 2.78293 0.00000 0.00000 -0.00196 -0.00196 2.78097 D35 -0.98583 0.00001 0.00000 -0.00004 -0.00004 -0.98587 D36 1.25556 0.00000 0.00000 -0.00113 -0.00113 1.25443 D37 -3.01795 -0.00002 0.00000 -0.00093 -0.00093 -3.01887 D38 -3.11280 0.00000 0.00000 -0.00025 -0.00025 -3.11305 D39 -0.87141 -0.00001 0.00000 -0.00134 -0.00134 -0.87275 D40 1.13827 -0.00003 0.00000 -0.00114 -0.00114 1.13713 D41 1.13309 0.00002 0.00000 -0.00009 -0.00009 1.13299 D42 -2.90871 0.00002 0.00000 -0.00118 -0.00118 -2.90989 D43 -0.89903 0.00000 0.00000 -0.00098 -0.00098 -0.90001 D44 2.75076 -0.00002 0.00000 0.00067 0.00066 2.75143 D45 -1.53635 0.00002 0.00000 0.00134 0.00134 -1.53500 D46 0.56896 0.00000 0.00000 0.00151 0.00151 0.57046 D47 0.95917 -0.00006 0.00000 -0.00057 -0.00057 0.95860 D48 2.95524 -0.00003 0.00000 0.00011 0.00011 2.95535 D49 -1.22264 -0.00005 0.00000 0.00027 0.00027 -1.22236 D50 -0.83065 -0.00001 0.00000 -0.00146 -0.00146 -0.83211 D51 1.16542 0.00002 0.00000 -0.00078 -0.00078 1.16464 D52 -3.01246 0.00001 0.00000 -0.00062 -0.00061 -3.01308 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -1.76582 0.00010 0.00000 0.00011 0.00011 -1.76571 D55 2.00438 0.00011 0.00000 0.00272 0.00272 2.00710 D56 1.76620 -0.00010 0.00000 -0.00117 -0.00117 1.76504 D57 0.00037 0.00000 0.00000 -0.00106 -0.00106 -0.00069 D58 -2.51261 0.00001 0.00000 0.00155 0.00155 -2.51106 D59 -2.00447 -0.00010 0.00000 -0.00244 -0.00244 -2.00692 D60 2.51288 -0.00001 0.00000 -0.00234 -0.00234 2.51055 D61 -0.00010 0.00000 0.00000 0.00027 0.00027 0.00017 D62 -1.90556 -0.00008 0.00000 -0.00285 -0.00285 -1.90841 D63 2.70043 -0.00005 0.00000 -0.00347 -0.00347 2.69696 D64 0.10124 -0.00006 0.00000 -0.00202 -0.00202 0.09922 D65 1.90557 0.00008 0.00000 0.00288 0.00288 1.90844 D66 -0.10108 0.00006 0.00000 0.00159 0.00159 -0.09949 D67 -2.70069 0.00005 0.00000 0.00423 0.00423 -2.69646 D68 -1.78265 0.00005 0.00000 0.00528 0.00529 -1.77737 D69 2.48203 0.00004 0.00000 0.00504 0.00504 2.48707 D70 0.40905 0.00004 0.00000 0.00484 0.00485 0.41389 D71 0.00006 0.00000 0.00000 -0.00036 -0.00036 -0.00029 D72 2.15929 -0.00001 0.00000 -0.00043 -0.00043 2.15886 D73 -2.08891 0.00001 0.00000 -0.00025 -0.00025 -2.08916 D74 -2.15917 0.00001 0.00000 -0.00027 -0.00027 -2.15944 D75 0.00006 0.00000 0.00000 -0.00034 -0.00034 -0.00029 D76 2.03505 0.00003 0.00000 -0.00017 -0.00017 2.03487 D77 2.08905 -0.00001 0.00000 -0.00051 -0.00050 2.08855 D78 -2.03491 -0.00003 0.00000 -0.00058 -0.00057 -2.03549 D79 0.00008 0.00000 0.00000 -0.00040 -0.00040 -0.00033 D80 -0.44317 -0.00004 0.00000 -0.00466 -0.00466 -0.44783 D81 1.28017 0.00002 0.00000 -0.00561 -0.00562 1.27455 D82 1.78257 -0.00005 0.00000 -0.00476 -0.00476 1.77781 D83 -0.40913 -0.00004 0.00000 -0.00431 -0.00431 -0.41344 D84 -2.48213 -0.00004 0.00000 -0.00447 -0.00447 -2.48659 D85 0.44321 0.00004 0.00000 0.00442 0.00442 0.44763 D86 -1.28016 -0.00002 0.00000 0.00532 0.00532 -1.27484 D87 2.58963 0.00001 0.00000 0.00244 0.00244 2.59207 D88 -2.58966 -0.00001 0.00000 -0.00237 -0.00237 -2.59202 D89 0.47745 0.00004 0.00000 0.00214 0.00213 0.47959 D90 1.58135 0.00002 0.00000 -0.00268 -0.00267 1.57868 D91 -1.58134 -0.00002 0.00000 0.00263 0.00263 -1.57871 D92 -0.47744 -0.00003 0.00000 -0.00218 -0.00218 -0.47961 D93 -1.92565 0.00006 0.00000 -0.00101 -0.00101 -1.92666 D94 2.24408 0.00002 0.00000 -0.00156 -0.00156 2.24252 D95 0.16179 -0.00007 0.00000 -0.00272 -0.00272 0.15906 D96 1.92557 -0.00006 0.00000 0.00122 0.00122 1.92679 D97 -2.24413 -0.00002 0.00000 0.00169 0.00169 -2.24244 D98 -0.16185 0.00007 0.00000 0.00289 0.00289 -0.15896 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011970 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-2.534497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673731 0.974988 0.046005 2 6 0 -0.729798 0.313222 0.816941 3 6 0 -0.728548 3.041510 0.819220 4 6 0 -1.673191 2.381906 0.047227 5 1 0 -2.241585 0.435201 -0.708220 6 1 0 -2.240621 2.923451 -0.706049 7 6 0 1.183526 0.983080 -0.296485 8 1 0 0.902146 0.336222 -1.110079 9 6 0 1.183769 2.372739 -0.295116 10 1 0 0.903126 3.021128 -1.107768 11 1 0 -0.627239 4.121174 0.725968 12 1 0 -0.629203 -0.766328 0.721655 13 6 0 -0.280621 2.454891 2.142169 14 1 0 0.702011 2.859275 2.405872 15 1 0 -0.968621 2.817497 2.917186 16 6 0 -0.281119 0.897171 2.140782 17 1 0 0.701333 0.491680 2.403485 18 1 0 -0.969106 0.533634 2.915384 19 6 0 2.872277 1.676198 1.042199 20 1 0 2.701673 1.675202 2.127882 21 1 0 3.950090 1.676080 0.831764 22 8 0 2.265613 2.824792 0.456862 23 8 0 2.264979 0.529013 0.454710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386826 0.000000 3 C 2.400364 2.728289 0.000000 4 C 1.406918 2.400396 1.386867 0.000000 5 H 1.087513 2.150929 3.378639 2.164124 0.000000 6 H 2.164130 3.378665 2.150988 1.087508 2.488252 7 C 2.877722 2.312842 3.022905 3.199325 3.493005 8 H 2.894770 2.525307 3.701343 3.486623 3.170857 9 C 3.199278 3.023246 2.312132 2.877413 3.956989 10 H 3.486842 3.701850 2.525085 2.894827 4.090949 11 H 3.384668 3.810418 1.088408 2.140036 4.271932 12 H 2.140028 1.088406 3.810383 3.384691 2.467385 13 C 2.919721 2.558268 1.514910 2.516616 4.006151 14 H 3.842351 3.325231 2.144101 3.381223 4.923257 15 H 3.483634 3.277112 2.123506 2.987109 4.520989 16 C 2.516648 1.514881 2.558302 2.919807 3.489077 17 H 3.381158 2.144086 3.325070 3.842300 4.283300 18 H 2.987411 2.123514 3.277379 3.483987 3.841796 19 C 4.706409 3.857899 3.857426 4.706301 5.545775 20 H 4.895781 3.917722 3.917373 4.895711 5.832399 21 H 5.721565 4.874315 4.873829 5.721448 6.499859 22 O 4.371385 3.925573 3.023784 3.984737 5.232819 23 O 3.984893 3.024313 3.925139 4.371320 4.655140 6 7 8 9 10 6 H 0.000000 7 C 3.956964 0.000000 8 H 4.090719 1.076818 0.000000 9 C 3.492649 1.389659 2.211533 0.000000 10 H 3.170814 2.211435 2.684908 1.076835 0.000000 11 H 2.467430 3.764560 4.476153 2.716503 2.629583 12 H 4.271940 2.717172 2.629808 3.764894 4.476565 13 C 3.489054 3.202653 4.057686 2.844564 3.504850 14 H 4.283369 3.324860 4.332177 2.786421 3.523110 15 H 3.841490 4.280713 5.086783 3.892233 4.443552 16 C 4.006234 2.844791 3.504694 3.202624 4.057919 17 H 4.923191 2.786363 3.522729 3.324691 4.332173 18 H 4.521366 3.892548 4.443524 4.280711 5.087104 19 C 5.545605 2.263706 3.210802 2.263767 3.210725 20 H 5.832286 2.943018 3.938979 2.943044 3.939000 21 H 6.499669 3.067094 3.854339 3.067201 3.854209 22 O 4.654916 2.265026 3.241501 1.392914 2.083984 23 O 5.232698 1.392843 2.083998 2.265078 3.241392 11 12 13 14 15 11 H 0.000000 12 H 4.887503 0.000000 13 C 2.214106 3.537742 0.000000 14 H 2.486236 4.213515 1.094820 0.000000 15 H 2.572460 4.216558 1.097943 1.747626 0.000000 16 C 3.537752 2.214117 1.557721 2.210581 2.182456 17 H 4.213359 2.486254 2.210593 2.367597 2.908963 18 H 4.216735 2.572525 2.182453 2.908752 2.283864 19 C 4.280715 4.281243 3.428857 2.823000 4.423871 20 H 4.362316 4.362714 3.082564 2.340504 3.924143 21 H 5.190532 5.191088 4.496957 3.798393 5.463107 22 O 3.181450 4.620196 3.075776 2.498936 4.063683 23 O 4.619754 3.182052 3.610624 3.417605 4.664453 16 17 18 19 20 16 C 0.000000 17 H 1.094828 0.000000 18 H 1.097949 1.747618 0.000000 19 C 3.428947 2.822973 4.423855 0.000000 20 H 3.082621 2.340522 3.924023 1.099006 0.000000 21 H 4.497039 3.798359 5.463071 1.098164 1.799575 22 O 3.610700 3.417561 4.664455 1.424755 2.074612 23 O 3.075874 2.498821 4.063772 1.424777 2.074598 21 22 23 21 H 0.000000 22 O 2.073053 0.000000 23 O 2.073049 2.295780 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 -2.110904 -0.703111 -0.722357 2 6 0 -1.191923 -1.364158 0.078753 3 6 0 -1.191319 1.364131 0.079280 4 6 0 -2.110699 0.703807 -0.722041 5 1 0 -2.654279 -1.243519 -1.493970 6 1 0 -2.653907 1.244732 -1.493403 7 6 0 0.755829 -0.694581 -0.973467 8 1 0 0.500699 -1.342033 -1.795204 9 6 0 0.755736 0.695078 -0.973003 10 1 0 0.501040 1.342874 -1.794625 11 1 0 -1.087313 2.443757 -0.011399 12 1 0 -1.088111 -2.443746 -0.012565 13 6 0 -0.785729 0.778474 1.416239 14 1 0 0.187899 1.183256 1.710909 15 1 0 -1.498195 1.141425 2.168660 16 6 0 -0.785856 -0.779246 1.415859 17 1 0 0.187795 -1.184340 1.710055 18 1 0 -1.498142 -1.142439 2.168342 19 6 0 2.400839 -0.000205 0.417988 20 1 0 2.195665 -0.000536 1.497672 21 1 0 3.484820 -0.000210 0.242065 22 8 0 1.812929 1.147868 -0.187171 23 8 0 1.812846 -1.147912 -0.187835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115184 1.0149620 0.9504983 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8942623126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000248 0.000038 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564722 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020454 -0.000051456 0.000001356 2 6 -0.000095797 0.000005497 0.000021681 3 6 -0.000116505 -0.000009582 0.000026002 4 6 0.000036364 0.000053613 0.000006870 5 1 -0.000006298 -0.000004412 0.000009225 6 1 -0.000005826 0.000005023 0.000008560 7 6 0.000045867 0.000131994 -0.000023138 8 1 -0.000016660 -0.000017902 0.000026860 9 6 0.000075780 -0.000134892 -0.000032716 10 1 -0.000023418 0.000017428 0.000032658 11 1 0.000031796 -0.000005836 -0.000013433 12 1 0.000026641 0.000004976 -0.000010820 13 6 0.000009323 0.000001843 -0.000041416 14 1 -0.000006497 -0.000012631 0.000048322 15 1 -0.000011721 -0.000000020 -0.000006725 16 6 0.000008546 -0.000000670 -0.000034290 17 1 -0.000009538 0.000012942 0.000045892 18 1 -0.000010799 0.000000520 -0.000006972 19 6 0.000084782 0.000001287 -0.000009236 20 1 -0.000009248 0.000000278 0.000010450 21 1 -0.000003236 0.000001104 -0.000014204 22 8 -0.000014435 0.000059601 -0.000020981 23 8 -0.000009573 -0.000058706 -0.000023946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134892 RMS 0.000039249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054146 RMS 0.000012710 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04030 0.00052 0.00093 0.00207 0.00373 Eigenvalues --- 0.00525 0.01372 0.01425 0.01478 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02499 Eigenvalues --- 0.02858 0.03064 0.03278 0.03283 0.03656 Eigenvalues --- 0.04010 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05424 0.06079 0.06359 Eigenvalues --- 0.08155 0.08258 0.08776 0.09273 0.11103 Eigenvalues --- 0.11644 0.12034 0.12651 0.15398 0.16153 Eigenvalues --- 0.16858 0.18776 0.22887 0.23764 0.25384 Eigenvalues --- 0.25876 0.27423 0.28168 0.29651 0.30200 Eigenvalues --- 0.30796 0.31873 0.33140 0.33765 0.34975 Eigenvalues --- 0.34997 0.35867 0.35956 0.38579 0.38711 Eigenvalues --- 0.40515 0.40817 0.43025 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56819 0.56304 -0.17138 0.16890 0.14422 D67 R13 D56 D54 D3 1 -0.14190 -0.13251 -0.11742 0.11411 -0.10600 RFO step: Lambda0=2.426451815D-07 Lambda=-1.17503783D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159800 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62072 -0.00003 0.00000 0.00046 0.00046 2.62118 R2 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R3 2.05510 0.00000 0.00000 -0.00003 -0.00003 2.05507 R4 4.37064 0.00005 0.00000 -0.00588 -0.00588 4.36476 R5 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R6 2.86271 -0.00001 0.00000 0.00011 0.00011 2.86282 R7 2.62080 -0.00004 0.00000 -0.00004 -0.00004 2.62076 R8 4.36930 0.00005 0.00000 0.00231 0.00231 4.37161 R9 2.05679 0.00000 0.00000 -0.00003 -0.00003 2.05677 R10 2.86277 -0.00001 0.00000 -0.00025 -0.00025 2.86252 R11 2.05509 0.00000 0.00000 0.00002 0.00002 2.05511 R12 2.03489 -0.00001 0.00000 0.00009 0.00009 2.03498 R13 2.62608 -0.00005 0.00000 0.00003 0.00003 2.62611 R14 2.63209 0.00001 0.00000 0.00046 0.00046 2.63255 R15 2.03492 -0.00001 0.00000 -0.00011 -0.00011 2.03481 R16 2.63223 0.00001 0.00000 -0.00041 -0.00041 2.63182 R17 2.06891 0.00001 0.00000 0.00006 0.00005 2.06896 R18 2.07481 0.00000 0.00000 0.00006 0.00006 2.07487 R19 2.94367 -0.00001 0.00000 -0.00009 -0.00010 2.94357 R20 4.42291 0.00001 0.00000 0.01223 0.01224 4.43515 R21 2.06893 0.00001 0.00000 -0.00004 -0.00004 2.06888 R22 2.07482 0.00000 0.00000 -0.00001 -0.00001 2.07481 R23 4.42295 0.00002 0.00000 0.01242 0.01242 4.43537 R24 2.07682 0.00005 0.00000 -0.00001 -0.00001 2.07681 R25 2.07523 0.00000 0.00000 0.00005 0.00005 2.07528 R26 2.69240 0.00002 0.00000 0.00047 0.00047 2.69287 R27 2.69244 0.00003 0.00000 0.00019 0.00019 2.69263 A1 2.06739 -0.00001 0.00000 -0.00043 -0.00043 2.06697 A2 2.09912 0.00000 0.00000 0.00019 0.00019 2.09931 A3 2.09111 0.00001 0.00000 0.00014 0.00014 2.09125 A4 1.72870 0.00000 0.00000 0.00085 0.00085 1.72955 A5 2.08006 0.00000 0.00000 0.00001 0.00001 2.08007 A6 2.09838 0.00000 0.00000 -0.00079 -0.00079 2.09759 A7 1.74027 -0.00001 0.00000 -0.00047 -0.00047 1.73980 A8 1.63488 0.00000 0.00000 0.00176 0.00176 1.63664 A9 2.01692 0.00000 0.00000 -0.00018 -0.00018 2.01674 A10 1.72896 0.00000 0.00000 -0.00079 -0.00079 1.72818 A11 2.08001 0.00000 0.00000 0.00031 0.00031 2.08032 A12 2.09825 0.00000 0.00000 0.00007 0.00007 2.09832 A13 1.74025 -0.00001 0.00000 -0.00050 -0.00050 1.73975 A14 1.63517 0.00000 0.00000 -0.00005 -0.00005 1.63512 A15 2.01686 0.00000 0.00000 0.00021 0.00021 2.01708 A16 2.06730 0.00000 0.00000 0.00018 0.00018 2.06748 A17 2.09113 0.00000 0.00000 0.00005 0.00005 2.09118 A18 2.09917 0.00000 0.00000 -0.00008 -0.00008 2.09908 A19 1.54437 -0.00002 0.00000 0.00094 0.00094 1.54532 A20 1.86429 0.00000 0.00000 0.00097 0.00097 1.86526 A21 1.86321 0.00000 0.00000 0.00079 0.00079 1.86399 A22 2.21618 0.00001 0.00000 -0.00074 -0.00074 2.21544 A23 1.99824 -0.00002 0.00000 -0.00061 -0.00061 1.99763 A24 1.90216 0.00001 0.00000 -0.00032 -0.00032 1.90184 A25 1.86458 0.00000 0.00000 -0.00084 -0.00084 1.86374 A26 1.54479 -0.00002 0.00000 -0.00175 -0.00175 1.54304 A27 1.86326 0.00000 0.00000 0.00036 0.00036 1.86363 A28 2.21597 0.00001 0.00000 0.00061 0.00061 2.21658 A29 1.90202 0.00002 0.00000 0.00055 0.00055 1.90257 A30 1.99810 -0.00002 0.00000 0.00027 0.00027 1.99837 A31 1.90996 0.00001 0.00000 0.00065 0.00065 1.91061 A32 1.87892 -0.00001 0.00000 -0.00011 -0.00011 1.87881 A33 1.96748 0.00000 0.00000 -0.00011 -0.00011 1.96737 A34 1.84461 0.00000 0.00000 -0.00017 -0.00017 1.84444 A35 1.94966 -0.00001 0.00000 -0.00015 -0.00016 1.94950 A36 1.90783 0.00000 0.00000 -0.00012 -0.00012 1.90770 A37 2.15478 0.00001 0.00000 0.00079 0.00079 2.15557 A38 1.96746 0.00000 0.00000 0.00000 0.00000 1.96746 A39 1.90996 0.00001 0.00000 0.00066 0.00066 1.91063 A40 1.87896 -0.00001 0.00000 -0.00041 -0.00042 1.87854 A41 1.94966 -0.00001 0.00000 -0.00021 -0.00022 1.94945 A42 1.90782 0.00000 0.00000 -0.00007 -0.00007 1.90775 A43 1.84458 0.00000 0.00000 0.00003 0.00003 1.84461 A44 2.15483 0.00001 0.00000 0.00032 0.00031 2.15515 A45 1.91948 0.00002 0.00000 0.00013 0.00013 1.91960 A46 1.91823 -0.00001 0.00000 -0.00021 -0.00021 1.91802 A47 1.91818 -0.00001 0.00000 0.00007 0.00007 1.91825 A48 1.91694 0.00000 0.00000 -0.00013 -0.00013 1.91681 A49 1.91691 0.00000 0.00000 0.00009 0.00009 1.91699 A50 1.87361 0.00000 0.00000 0.00005 0.00005 1.87366 A51 1.06059 -0.00001 0.00000 -0.00347 -0.00347 1.05712 A52 1.82296 0.00001 0.00000 -0.00159 -0.00159 1.82137 A53 1.82291 0.00001 0.00000 -0.00117 -0.00118 1.82174 A54 1.86593 -0.00001 0.00000 0.00004 0.00004 1.86597 A55 1.86591 -0.00001 0.00000 0.00019 0.00019 1.86610 D1 -1.13764 0.00000 0.00000 -0.00017 -0.00017 -1.13781 D2 -2.99695 0.00001 0.00000 -0.00015 -0.00015 -2.99710 D3 0.60178 0.00000 0.00000 0.00224 0.00224 0.60402 D4 1.76258 0.00000 0.00000 -0.00058 -0.00058 1.76200 D5 -0.09672 0.00001 0.00000 -0.00056 -0.00056 -0.09729 D6 -2.78118 0.00000 0.00000 0.00183 0.00182 -2.77935 D7 0.00016 0.00000 0.00000 -0.00108 -0.00109 -0.00092 D8 2.90136 0.00000 0.00000 -0.00042 -0.00042 2.90094 D9 -2.90120 0.00000 0.00000 -0.00068 -0.00068 -2.90188 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -1.25451 0.00000 0.00000 0.00053 0.00053 -1.25398 D12 0.98580 0.00000 0.00000 0.00029 0.00029 0.98609 D13 3.01879 0.00002 0.00000 0.00078 0.00078 3.01957 D14 0.87266 -0.00001 0.00000 0.00066 0.00066 0.87331 D15 3.11296 0.00000 0.00000 0.00042 0.00042 3.11338 D16 -1.13723 0.00002 0.00000 0.00091 0.00091 -1.13632 D17 2.90979 0.00000 0.00000 0.00079 0.00079 2.91059 D18 -1.13308 0.00000 0.00000 0.00055 0.00055 -1.13253 D19 0.89991 0.00002 0.00000 0.00104 0.00104 0.90095 D20 -0.56993 0.00000 0.00000 -0.00270 -0.00270 -0.57263 D21 -2.75089 0.00000 0.00000 -0.00293 -0.00292 -2.75382 D22 1.53555 0.00000 0.00000 -0.00308 -0.00307 1.53247 D23 1.22244 0.00000 0.00000 -0.00078 -0.00078 1.22166 D24 -0.95853 0.00000 0.00000 -0.00101 -0.00100 -0.95953 D25 -2.95527 0.00000 0.00000 -0.00116 -0.00115 -2.95642 D26 3.01304 -0.00001 0.00000 -0.00045 -0.00045 3.01259 D27 0.83207 -0.00001 0.00000 -0.00067 -0.00067 0.83140 D28 -1.16467 -0.00001 0.00000 -0.00082 -0.00082 -1.16549 D29 1.13773 0.00000 0.00000 -0.00027 -0.00027 1.13747 D30 -1.76232 0.00000 0.00000 -0.00096 -0.00096 -1.76328 D31 2.99717 -0.00001 0.00000 -0.00125 -0.00125 2.99591 D32 0.09711 -0.00001 0.00000 -0.00194 -0.00194 0.09517 D33 -0.60216 0.00000 0.00000 0.00026 0.00026 -0.60190 D34 2.78097 0.00000 0.00000 -0.00043 -0.00043 2.78054 D35 -0.98587 0.00000 0.00000 0.00009 0.00010 -0.98577 D36 1.25443 0.00000 0.00000 -0.00007 -0.00007 1.25436 D37 -3.01887 -0.00002 0.00000 -0.00031 -0.00030 -3.01918 D38 -3.11305 0.00000 0.00000 0.00015 0.00015 -3.11290 D39 -0.87275 0.00001 0.00000 -0.00001 -0.00001 -0.87276 D40 1.13713 -0.00002 0.00000 -0.00025 -0.00025 1.13688 D41 1.13299 0.00000 0.00000 0.00002 0.00002 1.13301 D42 -2.90989 0.00001 0.00000 -0.00014 -0.00014 -2.91003 D43 -0.90001 -0.00002 0.00000 -0.00038 -0.00038 -0.90039 D44 2.75143 0.00000 0.00000 -0.00058 -0.00058 2.75084 D45 -1.53500 0.00000 0.00000 -0.00051 -0.00051 -1.53551 D46 0.57046 0.00000 0.00000 -0.00080 -0.00080 0.56967 D47 0.95860 0.00000 0.00000 0.00036 0.00036 0.95896 D48 2.95535 0.00000 0.00000 0.00043 0.00043 2.95579 D49 -1.22236 0.00000 0.00000 0.00014 0.00014 -1.22222 D50 -0.83211 0.00001 0.00000 0.00091 0.00090 -0.83121 D51 1.16464 0.00001 0.00000 0.00098 0.00098 1.16562 D52 -3.01308 0.00001 0.00000 0.00069 0.00069 -3.01239 D53 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D54 -1.76571 0.00002 0.00000 0.00265 0.00265 -1.76306 D55 2.00710 0.00001 0.00000 0.00016 0.00016 2.00726 D56 1.76504 -0.00002 0.00000 0.00163 0.00163 1.76666 D57 -0.00069 0.00000 0.00000 0.00437 0.00437 0.00368 D58 -2.51106 -0.00001 0.00000 0.00188 0.00188 -2.50918 D59 -2.00692 -0.00001 0.00000 -0.00136 -0.00136 -2.00828 D60 2.51055 0.00001 0.00000 0.00138 0.00138 2.51193 D61 0.00017 0.00000 0.00000 -0.00111 -0.00111 -0.00094 D62 -1.90841 -0.00001 0.00000 -0.00219 -0.00219 -1.91060 D63 2.69696 0.00002 0.00000 -0.00345 -0.00345 2.69351 D64 0.09922 0.00000 0.00000 -0.00080 -0.00080 0.09842 D65 1.90844 0.00001 0.00000 0.00205 0.00205 1.91050 D66 -0.09949 0.00000 0.00000 0.00257 0.00257 -0.09692 D67 -2.69646 -0.00002 0.00000 0.00030 0.00030 -2.69616 D68 -1.77737 0.00001 0.00000 0.00217 0.00217 -1.77519 D69 2.48707 0.00001 0.00000 0.00207 0.00207 2.48914 D70 0.41389 0.00001 0.00000 0.00241 0.00241 0.41630 D71 -0.00029 0.00000 0.00000 0.00189 0.00189 0.00160 D72 2.15886 0.00001 0.00000 0.00260 0.00260 2.16146 D73 -2.08916 0.00001 0.00000 0.00246 0.00246 -2.08670 D74 -2.15944 -0.00001 0.00000 0.00122 0.00122 -2.15821 D75 -0.00029 0.00000 0.00000 0.00193 0.00193 0.00165 D76 2.03487 0.00000 0.00000 0.00180 0.00180 2.03667 D77 2.08855 -0.00001 0.00000 0.00160 0.00160 2.09015 D78 -2.03549 0.00000 0.00000 0.00231 0.00231 -2.03318 D79 -0.00033 0.00000 0.00000 0.00218 0.00218 0.00185 D80 -0.44783 -0.00001 0.00000 -0.00314 -0.00314 -0.45097 D81 1.27455 -0.00001 0.00000 -0.00427 -0.00427 1.27028 D82 1.77781 -0.00001 0.00000 -0.00503 -0.00503 1.77278 D83 -0.41344 -0.00001 0.00000 -0.00536 -0.00536 -0.41881 D84 -2.48659 -0.00001 0.00000 -0.00518 -0.00518 -2.49177 D85 0.44763 0.00001 0.00000 0.00445 0.00445 0.45208 D86 -1.27484 0.00001 0.00000 0.00628 0.00628 -1.26855 D87 2.59207 0.00000 0.00000 0.00185 0.00185 2.59392 D88 -2.59202 -0.00001 0.00000 -0.00221 -0.00221 -2.59423 D89 0.47959 0.00000 0.00000 0.00207 0.00206 0.48165 D90 1.57868 -0.00001 0.00000 -0.00200 -0.00200 1.57669 D91 -1.57871 0.00001 0.00000 0.00209 0.00208 -1.57663 D92 -0.47961 0.00000 0.00000 -0.00198 -0.00198 -0.48159 D93 -1.92666 0.00002 0.00000 -0.00305 -0.00305 -1.92970 D94 2.24252 0.00000 0.00000 -0.00299 -0.00299 2.23954 D95 0.15906 0.00000 0.00000 -0.00305 -0.00305 0.15601 D96 1.92679 -0.00002 0.00000 0.00219 0.00219 1.92898 D97 -2.24244 0.00000 0.00000 0.00245 0.00245 -2.23999 D98 -0.15896 0.00000 0.00000 0.00237 0.00237 -0.15659 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010312 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-4.662316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673109 0.974916 0.045470 2 6 0 -0.728305 0.313754 0.816293 3 6 0 -0.729451 3.041808 0.819803 4 6 0 -1.673120 2.381798 0.047005 5 1 0 -2.240612 0.434947 -0.708865 6 1 0 -2.240660 2.923341 -0.706207 7 6 0 1.182705 0.982694 -0.295200 8 1 0 0.902183 0.336301 -1.109522 9 6 0 1.184141 2.372368 -0.294484 10 1 0 0.902225 3.021104 -1.106339 11 1 0 -0.627587 4.121367 0.726123 12 1 0 -0.627045 -0.765747 0.721136 13 6 0 -0.281984 2.455243 2.142780 14 1 0 0.700484 2.859428 2.407514 15 1 0 -0.970494 2.817669 2.917470 16 6 0 -0.282518 0.897575 2.141236 17 1 0 0.699218 0.492259 2.406780 18 1 0 -0.972681 0.534054 2.913898 19 6 0 2.874338 1.675618 1.040687 20 1 0 2.707130 1.674972 2.126895 21 1 0 3.951486 1.675369 0.826742 22 8 0 2.265956 2.824496 0.457088 23 8 0 2.264862 0.528391 0.455290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387068 0.000000 3 C 2.400442 2.728056 0.000000 4 C 1.406882 2.400268 1.386846 0.000000 5 H 1.087497 2.151248 3.378781 2.164167 0.000000 6 H 2.164137 3.378633 2.150928 1.087519 2.488395 7 C 2.876072 2.309732 3.023165 3.198490 3.491454 8 H 2.893781 2.523444 3.701932 3.486231 3.169767 9 C 3.198799 3.021452 2.313357 2.877611 3.956545 10 H 3.485096 3.699310 2.524445 2.893324 4.089453 11 H 3.384753 3.810012 1.088393 2.140196 4.272088 12 H 2.140253 1.088407 3.810209 3.384637 2.467826 13 C 2.919812 2.558270 1.514778 2.516531 4.006208 14 H 3.842470 3.324738 2.144482 3.381439 4.923411 15 H 3.483933 3.277681 2.123334 2.987179 4.521159 16 C 2.516338 1.514941 2.558059 2.919331 3.488729 17 H 3.381815 2.144606 3.325627 3.842770 4.284055 18 H 2.985437 2.123252 3.276160 3.481932 3.839517 19 C 4.707516 3.857987 3.860384 4.708022 5.546432 20 H 4.899887 3.920817 3.922604 4.900218 5.836039 21 H 5.721633 4.873864 4.876307 5.722169 6.499139 22 O 4.371111 3.924087 3.025104 3.985031 5.232452 23 O 3.984338 3.022490 3.926328 4.371444 4.654384 6 7 8 9 10 6 H 0.000000 7 C 3.956572 0.000000 8 H 4.090587 1.076865 0.000000 9 C 3.493185 1.389675 2.211190 0.000000 10 H 3.169762 2.211726 2.684806 1.076775 0.000000 11 H 2.467557 3.764509 4.476217 2.717166 2.628464 12 H 4.272051 2.713887 2.627615 3.762931 4.474213 13 C 3.488875 3.202727 4.058280 2.845461 3.504187 14 H 4.283651 3.325558 4.333175 2.787821 3.523352 15 H 3.841292 4.280731 5.087316 3.893250 4.442917 16 C 4.005742 2.844353 3.505136 3.202942 4.057060 17 H 4.923792 2.788366 3.525607 3.326679 4.333391 18 H 4.519028 3.891694 4.443213 4.280771 5.085568 19 C 5.547220 2.264146 3.210384 2.263826 3.210808 20 H 5.836567 2.944429 3.940085 2.944305 3.939994 21 H 6.500002 3.066708 3.852333 3.066130 3.853024 22 O 4.655385 2.265305 3.241182 1.392697 2.083920 23 O 5.233028 1.393087 2.083850 2.265033 3.241772 11 12 13 14 15 11 H 0.000000 12 H 4.887117 0.000000 13 C 2.214120 3.537642 0.000000 14 H 2.486632 4.212849 1.094848 0.000000 15 H 2.572784 4.216956 1.097973 1.747561 0.000000 16 C 3.537577 2.214051 1.557669 2.210445 2.182342 17 H 4.213721 2.486553 2.210376 2.367170 2.907968 18 H 4.215954 2.572383 2.182350 2.909170 2.283619 19 C 4.283003 4.280427 3.432898 2.827590 4.428243 20 H 4.366617 4.364630 3.089316 2.346979 3.931372 21 H 5.192392 5.189716 4.501380 3.803925 5.468261 22 O 3.182271 4.618336 3.077321 2.501217 4.065482 23 O 4.620508 3.179402 3.612036 3.419385 4.665904 16 17 18 19 20 16 C 0.000000 17 H 1.094806 0.000000 18 H 1.097943 1.747616 0.000000 19 C 3.432535 2.828020 4.428503 0.000000 20 H 3.089102 2.347096 3.932185 1.099002 0.000000 21 H 4.501072 3.804408 5.468660 1.098189 1.799672 22 O 3.611662 3.419839 4.665920 1.425004 2.074679 23 O 3.076988 2.502171 4.065277 1.424879 2.074732 21 22 23 21 H 0.000000 22 O 2.073197 0.000000 23 O 2.073218 2.296106 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 -2.109789 -0.705196 -0.722405 2 6 0 -1.189853 -1.363952 0.079913 3 6 0 -1.192888 1.364101 0.077233 4 6 0 -2.110767 0.701685 -0.724044 5 1 0 -2.652369 -1.247260 -1.493394 6 1 0 -2.654123 1.241133 -1.496349 7 6 0 0.755504 -0.696112 -0.971010 8 1 0 0.501756 -1.344525 -1.792478 9 6 0 0.756010 0.693561 -0.973381 10 1 0 0.499947 1.340278 -1.795350 11 1 0 -1.088765 2.443522 -0.015555 12 1 0 -1.084879 -2.443589 -0.009501 13 6 0 -0.787849 0.780816 1.415244 14 1 0 0.185326 1.186302 1.710547 15 1 0 -1.501171 1.144473 2.166556 16 6 0 -0.787319 -0.776852 1.417196 17 1 0 0.185626 -1.180864 1.715110 18 1 0 -1.501754 -1.139146 2.168065 19 6 0 2.402814 0.001016 0.417061 20 1 0 2.200735 0.002675 1.497323 21 1 0 3.486290 0.001070 0.237892 22 8 0 1.812782 1.148148 -0.188404 23 8 0 1.813242 -1.147956 -0.185059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116501 1.0146621 0.9502039 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8536104466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000816 0.000166 -0.000192 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564833 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041503 0.000009667 0.000006548 2 6 -0.000040375 0.000024291 0.000011022 3 6 0.000070081 0.000003990 -0.000019590 4 6 -0.000050458 -0.000022782 -0.000013973 5 1 0.000002560 -0.000000526 -0.000003411 6 1 -0.000001262 -0.000002739 0.000000893 7 6 0.000077742 -0.000032590 -0.000008906 8 1 -0.000017075 -0.000002114 0.000014773 9 6 -0.000086779 0.000044004 0.000043268 10 1 0.000022617 0.000002607 -0.000018593 11 1 -0.000018988 0.000003175 0.000006185 12 1 0.000010841 0.000002167 -0.000012339 13 6 -0.000009191 0.000002503 0.000030189 14 1 0.000005162 0.000004761 -0.000015523 15 1 0.000005336 -0.000002957 -0.000000836 16 6 -0.000006500 -0.000010123 -0.000005030 17 1 0.000021546 -0.000007742 -0.000005191 18 1 0.000003229 0.000000689 0.000002762 19 6 -0.000050933 -0.000005620 -0.000040417 20 1 -0.000016527 0.000000241 -0.000004024 21 1 -0.000000393 -0.000006101 -0.000004440 22 8 0.000036426 -0.000059948 0.000012435 23 8 0.000001438 0.000055146 0.000024195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086779 RMS 0.000026585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053149 RMS 0.000008826 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 --- -0.03995 0.00052 0.00119 0.00210 0.00381 Eigenvalues --- 0.00537 0.01372 0.01427 0.01473 0.01480 Eigenvalues --- 0.01779 0.01956 0.02288 0.02329 0.02501 Eigenvalues --- 0.02858 0.03065 0.03281 0.03286 0.03657 Eigenvalues --- 0.04016 0.04246 0.04684 0.04934 0.05223 Eigenvalues --- 0.05231 0.05355 0.05419 0.06065 0.06359 Eigenvalues --- 0.08155 0.08262 0.08778 0.09277 0.11104 Eigenvalues --- 0.11644 0.12035 0.12652 0.15400 0.16157 Eigenvalues --- 0.16859 0.18781 0.22888 0.23765 0.25388 Eigenvalues --- 0.25875 0.27420 0.28171 0.29651 0.30200 Eigenvalues --- 0.30796 0.31873 0.33142 0.33768 0.34975 Eigenvalues --- 0.34997 0.35867 0.35956 0.38579 0.38711 Eigenvalues --- 0.40519 0.40819 0.43024 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56929 0.56195 -0.17141 0.16836 0.14822 D67 R13 D56 D54 D3 1 -0.14526 -0.13235 -0.11744 0.11367 -0.10670 RFO step: Lambda0=1.480646965D-08 Lambda=-6.66557024D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097484 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62118 -0.00002 0.00000 -0.00047 -0.00047 2.62071 R2 2.65862 -0.00001 0.00000 -0.00001 -0.00001 2.65862 R3 2.05507 0.00000 0.00000 0.00004 0.00004 2.05512 R4 4.36476 -0.00001 0.00000 0.00707 0.00707 4.37183 R5 2.05679 0.00000 0.00000 -0.00003 -0.00003 2.05677 R6 2.86282 -0.00001 0.00000 -0.00032 -0.00032 2.86251 R7 2.62076 0.00004 0.00000 0.00042 0.00042 2.62118 R8 4.37161 -0.00002 0.00000 -0.00684 -0.00684 4.36477 R9 2.05677 0.00000 0.00000 0.00003 0.00003 2.05680 R10 2.86252 0.00001 0.00000 0.00032 0.00032 2.86284 R11 2.05511 0.00000 0.00000 -0.00004 -0.00004 2.05507 R12 2.03498 -0.00001 0.00000 -0.00018 -0.00018 2.03480 R13 2.62611 0.00001 0.00000 0.00000 0.00000 2.62610 R14 2.63255 -0.00002 0.00000 -0.00081 -0.00081 2.63175 R15 2.03481 0.00001 0.00000 0.00018 0.00018 2.03499 R16 2.63182 -0.00001 0.00000 0.00074 0.00074 2.63255 R17 2.06896 0.00000 0.00000 -0.00006 -0.00006 2.06890 R18 2.07487 0.00000 0.00000 -0.00006 -0.00006 2.07480 R19 2.94357 0.00000 0.00000 0.00003 0.00003 2.94360 R20 4.43515 0.00000 0.00000 0.00176 0.00176 4.43691 R21 2.06888 0.00001 0.00000 0.00011 0.00011 2.06899 R22 2.07481 0.00000 0.00000 0.00006 0.00006 2.07487 R23 4.43537 -0.00001 0.00000 0.00183 0.00183 4.43720 R24 2.07681 -0.00001 0.00000 -0.00002 -0.00002 2.07679 R25 2.07528 0.00000 0.00000 0.00003 0.00003 2.07531 R26 2.69287 -0.00004 0.00000 -0.00037 -0.00037 2.69250 R27 2.69263 -0.00005 0.00000 0.00012 0.00011 2.69275 A1 2.06697 0.00001 0.00000 0.00052 0.00052 2.06749 A2 2.09931 -0.00001 0.00000 -0.00023 -0.00024 2.09908 A3 2.09125 -0.00001 0.00000 -0.00008 -0.00008 2.09117 A4 1.72955 0.00000 0.00000 -0.00145 -0.00144 1.72811 A5 2.08007 0.00000 0.00000 0.00025 0.00025 2.08032 A6 2.09759 0.00001 0.00000 0.00077 0.00077 2.09836 A7 1.73980 -0.00001 0.00000 -0.00016 -0.00016 1.73964 A8 1.63664 0.00000 0.00000 -0.00150 -0.00150 1.63514 A9 2.01674 0.00000 0.00000 0.00037 0.00037 2.01711 A10 1.72818 0.00000 0.00000 0.00138 0.00138 1.72956 A11 2.08032 0.00000 0.00000 -0.00030 -0.00030 2.08003 A12 2.09832 0.00000 0.00000 -0.00067 -0.00067 2.09765 A13 1.73975 0.00001 0.00000 0.00008 0.00008 1.73983 A14 1.63512 0.00000 0.00000 0.00147 0.00147 1.63658 A15 2.01708 0.00000 0.00000 -0.00033 -0.00033 2.01674 A16 2.06748 -0.00002 0.00000 -0.00053 -0.00053 2.06695 A17 2.09118 0.00001 0.00000 0.00008 0.00008 2.09126 A18 2.09908 0.00001 0.00000 0.00023 0.00023 2.09931 A19 1.54532 -0.00001 0.00000 -0.00246 -0.00245 1.54286 A20 1.86526 -0.00001 0.00000 -0.00158 -0.00158 1.86368 A21 1.86399 0.00001 0.00000 -0.00041 -0.00041 1.86358 A22 2.21544 0.00000 0.00000 0.00125 0.00124 2.21668 A23 1.99763 0.00000 0.00000 0.00080 0.00079 1.99842 A24 1.90184 0.00000 0.00000 0.00076 0.00076 1.90260 A25 1.86374 0.00001 0.00000 0.00156 0.00156 1.86530 A26 1.54304 0.00000 0.00000 0.00227 0.00227 1.54531 A27 1.86363 0.00002 0.00000 0.00041 0.00041 1.86404 A28 2.21658 0.00000 0.00000 -0.00109 -0.00110 2.21548 A29 1.90257 -0.00002 0.00000 -0.00079 -0.00079 1.90178 A30 1.99837 0.00001 0.00000 -0.00075 -0.00076 1.99761 A31 1.91061 -0.00001 0.00000 0.00000 0.00000 1.91061 A32 1.87881 0.00000 0.00000 -0.00023 -0.00023 1.87858 A33 1.96737 0.00000 0.00000 0.00007 0.00007 1.96744 A34 1.84444 0.00000 0.00000 0.00016 0.00016 1.84460 A35 1.94950 0.00000 0.00000 -0.00004 -0.00004 1.94946 A36 1.90770 0.00000 0.00000 0.00004 0.00004 1.90775 A37 2.15557 -0.00001 0.00000 -0.00014 -0.00014 2.15543 A38 1.96746 0.00000 0.00000 -0.00009 -0.00009 1.96737 A39 1.91063 0.00000 0.00000 0.00004 0.00005 1.91067 A40 1.87854 0.00000 0.00000 0.00024 0.00024 1.87878 A41 1.94945 0.00000 0.00000 0.00005 0.00005 1.94950 A42 1.90775 0.00000 0.00000 -0.00006 -0.00006 1.90769 A43 1.84461 0.00000 0.00000 -0.00018 -0.00018 1.84443 A44 2.15515 -0.00001 0.00000 0.00047 0.00047 2.15561 A45 1.91960 0.00000 0.00000 -0.00002 -0.00002 1.91958 A46 1.91802 0.00000 0.00000 0.00023 0.00023 1.91825 A47 1.91825 0.00000 0.00000 -0.00025 -0.00025 1.91800 A48 1.91681 0.00000 0.00000 0.00019 0.00019 1.91700 A49 1.91699 -0.00001 0.00000 -0.00019 -0.00019 1.91680 A50 1.87366 0.00001 0.00000 0.00005 0.00005 1.87371 A51 1.05712 0.00001 0.00000 -0.00046 -0.00046 1.05666 A52 1.82137 0.00000 0.00000 -0.00016 -0.00016 1.82121 A53 1.82174 0.00000 0.00000 -0.00073 -0.00073 1.82101 A54 1.86597 0.00001 0.00000 0.00020 0.00020 1.86617 A55 1.86610 0.00000 0.00000 -0.00009 -0.00009 1.86602 D1 -1.13781 -0.00001 0.00000 0.00024 0.00024 -1.13757 D2 -2.99710 0.00000 0.00000 0.00126 0.00126 -2.99584 D3 0.60402 -0.00001 0.00000 -0.00223 -0.00223 0.60179 D4 1.76200 0.00000 0.00000 0.00120 0.00120 1.76320 D5 -0.09729 0.00001 0.00000 0.00222 0.00222 -0.09507 D6 -2.77935 0.00000 0.00000 -0.00127 -0.00127 -2.78062 D7 -0.00092 0.00001 0.00000 0.00196 0.00196 0.00104 D8 2.90094 0.00001 0.00000 0.00100 0.00100 2.90195 D9 -2.90188 0.00001 0.00000 0.00103 0.00103 -2.90085 D10 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D11 -1.25398 0.00000 0.00000 -0.00037 -0.00037 -1.25434 D12 0.98609 0.00000 0.00000 -0.00027 -0.00026 0.98583 D13 3.01957 0.00000 0.00000 -0.00037 -0.00037 3.01921 D14 0.87331 0.00000 0.00000 -0.00058 -0.00058 0.87273 D15 3.11338 0.00000 0.00000 -0.00048 -0.00048 3.11290 D16 -1.13632 -0.00001 0.00000 -0.00058 -0.00058 -1.13691 D17 2.91059 -0.00001 0.00000 -0.00057 -0.00057 2.91002 D18 -1.13253 -0.00001 0.00000 -0.00047 -0.00047 -1.13300 D19 0.90095 -0.00001 0.00000 -0.00057 -0.00057 0.90038 D20 -0.57263 0.00000 0.00000 0.00292 0.00292 -0.56971 D21 -2.75382 0.00000 0.00000 0.00289 0.00289 -2.75092 D22 1.53247 0.00000 0.00000 0.00296 0.00296 1.53543 D23 1.22166 0.00000 0.00000 0.00046 0.00046 1.22212 D24 -0.95953 0.00000 0.00000 0.00043 0.00043 -0.95909 D25 -2.95642 0.00000 0.00000 0.00050 0.00050 -2.95593 D26 3.01259 -0.00001 0.00000 -0.00041 -0.00041 3.01218 D27 0.83140 -0.00001 0.00000 -0.00044 -0.00044 0.83096 D28 -1.16549 -0.00001 0.00000 -0.00037 -0.00038 -1.16587 D29 1.13747 -0.00001 0.00000 0.00031 0.00031 1.13778 D30 -1.76328 0.00000 0.00000 0.00130 0.00130 -1.76198 D31 2.99591 0.00000 0.00000 0.00117 0.00117 2.99708 D32 0.09517 0.00001 0.00000 0.00216 0.00216 0.09733 D33 -0.60190 0.00000 0.00000 -0.00211 -0.00211 -0.60401 D34 2.78054 0.00000 0.00000 -0.00112 -0.00112 2.77942 D35 -0.98577 0.00000 0.00000 -0.00031 -0.00031 -0.98608 D36 1.25436 0.00000 0.00000 -0.00033 -0.00033 1.25403 D37 -3.01918 0.00001 0.00000 -0.00035 -0.00035 -3.01953 D38 -3.11290 0.00000 0.00000 -0.00043 -0.00043 -3.11333 D39 -0.87276 0.00000 0.00000 -0.00045 -0.00045 -0.87321 D40 1.13688 0.00001 0.00000 -0.00047 -0.00047 1.13641 D41 1.13301 0.00000 0.00000 -0.00043 -0.00043 1.13259 D42 -2.91003 0.00000 0.00000 -0.00045 -0.00045 -2.91048 D43 -0.90039 0.00001 0.00000 -0.00047 -0.00047 -0.90086 D44 2.75084 0.00000 0.00000 0.00280 0.00280 2.75364 D45 -1.53551 0.00000 0.00000 0.00286 0.00286 -1.53265 D46 0.56967 0.00000 0.00000 0.00280 0.00280 0.57247 D47 0.95896 0.00000 0.00000 0.00042 0.00041 0.95937 D48 2.95579 0.00000 0.00000 0.00048 0.00048 2.95627 D49 -1.22222 0.00000 0.00000 0.00042 0.00042 -1.22180 D50 -0.83121 -0.00001 0.00000 -0.00035 -0.00035 -0.83156 D51 1.16562 -0.00001 0.00000 -0.00029 -0.00029 1.16533 D52 -3.01239 -0.00001 0.00000 -0.00035 -0.00035 -3.01274 D53 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00006 D54 -1.76306 -0.00001 0.00000 -0.00367 -0.00367 -1.76673 D55 2.00726 0.00001 0.00000 0.00104 0.00103 2.00830 D56 1.76666 -0.00001 0.00000 -0.00387 -0.00387 1.76279 D57 0.00368 -0.00002 0.00000 -0.00768 -0.00768 -0.00400 D58 -2.50918 0.00000 0.00000 -0.00297 -0.00297 -2.51216 D59 -2.00828 0.00000 0.00000 0.00107 0.00107 -2.00721 D60 2.51193 -0.00001 0.00000 -0.00274 -0.00274 2.50919 D61 -0.00094 0.00001 0.00000 0.00197 0.00197 0.00103 D62 -1.91060 0.00000 0.00000 -0.00031 -0.00031 -1.91090 D63 2.69351 0.00000 0.00000 0.00245 0.00245 2.69596 D64 0.09842 -0.00001 0.00000 -0.00199 -0.00199 0.09643 D65 1.91050 0.00000 0.00000 0.00049 0.00049 1.91098 D66 -0.09692 -0.00001 0.00000 -0.00115 -0.00115 -0.09807 D67 -2.69616 0.00001 0.00000 0.00304 0.00304 -2.69312 D68 -1.77519 0.00000 0.00000 0.00250 0.00250 -1.77269 D69 2.48914 0.00000 0.00000 0.00269 0.00269 2.49183 D70 0.41630 0.00000 0.00000 0.00257 0.00257 0.41886 D71 0.00160 0.00000 0.00000 -0.00303 -0.00303 -0.00144 D72 2.16146 -0.00001 0.00000 -0.00301 -0.00301 2.15845 D73 -2.08670 0.00000 0.00000 -0.00324 -0.00324 -2.08994 D74 -2.15821 0.00001 0.00000 -0.00305 -0.00305 -2.16127 D75 0.00165 0.00000 0.00000 -0.00303 -0.00303 -0.00138 D76 2.03667 0.00000 0.00000 -0.00326 -0.00326 2.03341 D77 2.09015 0.00000 0.00000 -0.00325 -0.00325 2.08690 D78 -2.03318 0.00000 0.00000 -0.00323 -0.00323 -2.03640 D79 0.00185 0.00000 0.00000 -0.00346 -0.00346 -0.00161 D80 -0.45097 0.00000 0.00000 -0.00122 -0.00122 -0.45219 D81 1.27028 0.00000 0.00000 -0.00206 -0.00206 1.26823 D82 1.77278 0.00000 0.00000 0.00208 0.00208 1.77486 D83 -0.41881 0.00000 0.00000 0.00214 0.00214 -0.41667 D84 -2.49177 0.00000 0.00000 0.00229 0.00229 -2.48948 D85 0.45208 0.00000 0.00000 -0.00088 -0.00088 0.45120 D86 -1.26855 0.00000 0.00000 -0.00100 -0.00101 -1.26956 D87 2.59392 0.00000 0.00000 0.00063 0.00063 2.59454 D88 -2.59423 0.00001 0.00000 0.00001 0.00001 -2.59422 D89 0.48165 0.00001 0.00000 0.00026 0.00026 0.48191 D90 1.57669 0.00001 0.00000 -0.00035 -0.00035 1.57633 D91 -1.57663 -0.00001 0.00000 0.00021 0.00021 -1.57642 D92 -0.48159 0.00000 0.00000 -0.00041 -0.00040 -0.48199 D93 -1.92970 0.00000 0.00000 0.00008 0.00008 -1.92963 D94 2.23954 0.00000 0.00000 -0.00016 -0.00016 2.23937 D95 0.15601 0.00000 0.00000 -0.00007 -0.00007 0.15595 D96 1.92898 0.00001 0.00000 0.00144 0.00143 1.93042 D97 -2.23999 0.00000 0.00000 0.00112 0.00112 -2.23887 D98 -0.15659 0.00000 0.00000 0.00127 0.00127 -0.15532 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003980 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-3.258825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673532 0.975047 0.045626 2 6 0 -0.730411 0.313065 0.817361 3 6 0 -0.727564 3.041102 0.818790 4 6 0 -1.672708 2.381925 0.046681 5 1 0 -2.241264 0.435222 -0.708674 6 1 0 -2.239808 2.923615 -0.706722 7 6 0 1.183772 0.983362 -0.295638 8 1 0 0.901359 0.336213 -1.108578 9 6 0 1.183138 2.373034 -0.293773 10 1 0 0.903103 3.021135 -1.106910 11 1 0 -0.625690 4.120719 0.725592 12 1 0 -0.629119 -0.766370 0.721650 13 6 0 -0.282139 2.454621 2.142686 14 1 0 0.699902 2.858784 2.408893 15 1 0 -0.971991 2.817244 2.916042 16 6 0 -0.282701 0.896936 2.141441 17 1 0 0.699443 0.491585 2.405654 18 1 0 -0.971606 0.533623 2.915366 19 6 0 2.874588 1.676582 1.040512 20 1 0 2.708024 1.675328 2.126806 21 1 0 3.951632 1.676530 0.825951 22 8 0 2.265548 2.825233 0.457625 23 8 0 2.265183 0.529191 0.455215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386821 0.000000 3 C 2.400255 2.728039 0.000000 4 C 1.406879 2.400428 1.387070 0.000000 5 H 1.087520 2.150903 3.378616 2.164133 0.000000 6 H 2.164166 3.378769 2.151249 1.087496 2.488395 7 C 2.877623 2.313475 3.021498 3.198849 3.493126 8 H 2.893157 2.524371 3.699265 3.485022 3.169511 9 C 3.198457 3.023205 2.309739 2.876081 3.956487 10 H 3.486240 3.702004 2.523449 2.893815 4.090548 11 H 3.384609 3.810199 1.088410 2.140227 4.272012 12 H 2.140173 1.088393 3.809983 3.384734 2.467522 13 C 2.919379 2.558064 1.514947 2.516387 4.005795 14 H 3.842744 3.325576 2.144604 3.381821 4.923752 15 H 3.482116 3.276237 2.123282 2.985588 4.519253 16 C 2.516536 1.514773 2.558273 2.919817 3.488883 17 H 3.381490 2.144534 3.324835 3.842556 4.283687 18 H 2.987133 2.123310 3.277597 3.483837 3.841274 19 C 4.708221 3.860699 3.858312 4.707770 5.547302 20 H 4.900993 3.923422 3.921671 4.900715 5.837230 21 H 5.722189 4.876539 4.874113 5.721716 6.499836 22 O 4.371417 3.926343 3.022542 3.984376 5.232949 23 O 3.984975 3.025136 3.924082 4.371099 4.655269 6 7 8 9 10 6 H 0.000000 7 C 3.956573 0.000000 8 H 4.089385 1.076769 0.000000 9 C 3.491450 1.389673 2.211775 0.000000 10 H 3.169787 2.211211 2.684923 1.076869 0.000000 11 H 2.467784 3.762987 4.474209 2.713921 2.627615 12 H 4.272067 2.717170 2.628266 3.764468 4.476218 13 C 3.488775 3.202955 4.056973 2.844297 3.505084 14 H 4.284058 3.326534 4.333192 2.788167 3.525411 15 H 3.839674 4.280809 5.085520 3.891634 4.443163 16 C 4.006211 2.845587 3.504144 3.202783 4.058342 17 H 4.923500 2.788082 3.523455 3.325766 4.333383 18 H 4.521053 3.893388 4.442869 4.280763 5.087333 19 C 5.546617 2.263782 3.210733 2.264147 3.210295 20 H 5.836792 2.944553 3.940174 2.944702 3.940286 21 H 6.499095 3.065859 3.852664 3.066506 3.851940 22 O 4.654419 2.264979 3.241793 1.393088 2.083843 23 O 5.232429 1.392660 2.083916 2.265295 3.241185 11 12 13 14 15 11 H 0.000000 12 H 4.887092 0.000000 13 C 2.214061 3.537586 0.000000 14 H 2.486599 4.213647 1.094814 0.000000 15 H 2.572361 4.216065 1.097939 1.747613 0.000000 16 C 3.537661 2.214136 1.557685 2.210404 2.182363 17 H 4.212980 2.486643 2.210467 2.367202 2.909102 18 H 4.216874 2.572871 2.182345 2.908062 2.283621 19 C 4.280761 4.283182 3.432937 2.828308 4.428870 20 H 4.365430 4.367249 3.090084 2.347913 3.933112 21 H 5.189991 5.192486 4.501558 3.804889 5.469165 22 O 3.179520 4.620435 3.076929 2.501964 4.065162 23 O 4.618368 3.182208 3.611605 3.419645 4.665850 16 17 18 19 20 16 C 0.000000 17 H 1.094863 0.000000 18 H 1.097974 1.747563 0.000000 19 C 3.433419 2.828266 4.428842 0.000000 20 H 3.090395 2.348063 3.932555 1.098990 0.000000 21 H 4.501983 3.804772 5.469018 1.098208 1.799662 22 O 3.612083 3.419564 4.665955 1.424810 2.074664 23 O 3.077387 2.501434 4.065608 1.424940 2.074597 21 22 23 21 H 0.000000 22 O 2.073177 0.000000 23 O 2.073147 2.296043 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 -2.110725 -0.701696 -0.724153 2 6 0 -1.192980 -1.364090 0.077251 3 6 0 -1.189930 1.363946 0.079887 4 6 0 -2.109807 0.705182 -0.722496 5 1 0 -2.653947 -1.241156 -1.496548 6 1 0 -2.652327 1.247237 -1.493531 7 6 0 0.756079 -0.693541 -0.973319 8 1 0 0.499904 -1.340331 -1.795188 9 6 0 0.755513 0.696130 -0.970907 10 1 0 0.501840 1.344590 -1.792366 11 1 0 -1.085012 2.443590 -0.009543 12 1 0 -1.088759 -2.443497 -0.015593 13 6 0 -0.787379 0.776880 1.417187 14 1 0 0.185627 1.180833 1.715014 15 1 0 -1.501719 1.139261 2.168099 16 6 0 -0.788043 -0.780804 1.415287 17 1 0 0.185056 -1.186365 1.710792 18 1 0 -1.501521 -1.144359 2.166501 19 6 0 2.403099 -0.001041 0.416816 20 1 0 2.201676 -0.002719 1.497188 21 1 0 3.486488 -0.001119 0.237014 22 8 0 1.813231 1.147910 -0.184892 23 8 0 1.812734 -1.148130 -0.188252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116951 1.0146120 0.9501575 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8502977902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001362 0.000007 0.000322 Ang= -0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564771 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 -0.000059438 0.000017271 -0.000015683 2 6 0.000076976 -0.000017597 -0.000016811 3 6 -0.000052520 -0.000018695 0.000014967 4 6 0.000050428 -0.000000293 0.000012977 5 1 -0.000001692 0.000002655 0.000001784 6 1 0.000002901 0.000001169 -0.000003464 7 6 -0.000103260 -0.000025970 0.000036120 8 1 0.000024214 -0.000000703 -0.000021886 9 6 0.000090906 0.000012649 -0.000024192 10 1 -0.000020916 -0.000001440 0.000016537 11 1 0.000013992 -0.000002682 -0.000010517 12 1 -0.000022057 -0.000003769 0.000010482 13 6 -0.000000857 0.000006025 -0.000011344 14 1 0.000018809 0.000003851 -0.000006560 15 1 0.000000394 0.000000134 0.000002207 16 6 -0.000004853 0.000003940 0.000032677 17 1 0.000000232 -0.000000728 -0.000023629 18 1 0.000005637 0.000002489 -0.000000017 19 6 -0.000016641 0.000007039 -0.000009599 20 1 -0.000017149 0.000000257 0.000005483 21 1 0.000000140 0.000007331 -0.000000477 22 8 -0.000013030 -0.000015320 0.000013468 23 8 0.000027782 0.000022389 -0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103260 RMS 0.000025813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039508 RMS 0.000007264 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 --- -0.03936 0.00071 0.00121 0.00217 0.00473 Eigenvalues --- 0.00543 0.01372 0.01417 0.01470 0.01480 Eigenvalues --- 0.01770 0.01965 0.02296 0.02326 0.02517 Eigenvalues --- 0.02856 0.03071 0.03281 0.03302 0.03662 Eigenvalues --- 0.04018 0.04247 0.04685 0.04929 0.05223 Eigenvalues --- 0.05231 0.05355 0.05413 0.06056 0.06359 Eigenvalues --- 0.08156 0.08265 0.08779 0.09282 0.11106 Eigenvalues --- 0.11644 0.12040 0.12658 0.15409 0.16159 Eigenvalues --- 0.16862 0.18786 0.22893 0.23774 0.25401 Eigenvalues --- 0.25874 0.27420 0.28173 0.29651 0.30200 Eigenvalues --- 0.30796 0.31874 0.33143 0.33771 0.34975 Eigenvalues --- 0.34997 0.35868 0.35956 0.38585 0.38711 Eigenvalues --- 0.40553 0.40820 0.43025 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56531 0.56481 -0.17042 0.17022 0.14888 D67 R13 D56 D54 D3 1 -0.14883 -0.13189 -0.11546 0.11510 -0.10625 RFO step: Lambda0=4.056442088D-09 Lambda=-5.83761207D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099216 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62071 0.00004 0.00000 0.00021 0.00021 2.62092 R2 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R3 2.05512 0.00000 0.00000 -0.00002 -0.00002 2.05509 R4 4.37183 -0.00001 0.00000 -0.00364 -0.00364 4.36819 R5 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R6 2.86251 0.00001 0.00000 0.00019 0.00019 2.86269 R7 2.62118 -0.00003 0.00000 -0.00024 -0.00024 2.62094 R8 4.36477 0.00000 0.00000 0.00405 0.00405 4.36882 R9 2.05680 0.00000 0.00000 -0.00001 -0.00001 2.05678 R10 2.86284 -0.00001 0.00000 -0.00015 -0.00015 2.86269 R11 2.05507 0.00000 0.00000 0.00002 0.00002 2.05509 R12 2.03480 0.00001 0.00000 0.00009 0.00009 2.03489 R13 2.62610 0.00001 0.00000 0.00003 0.00003 2.62613 R14 2.63175 0.00001 0.00000 0.00040 0.00040 2.63215 R15 2.03499 -0.00001 0.00000 -0.00010 -0.00010 2.03489 R16 2.63255 -0.00001 0.00000 -0.00040 -0.00040 2.63215 R17 2.06890 0.00000 0.00000 0.00004 0.00004 2.06894 R18 2.07480 0.00000 0.00000 0.00002 0.00002 2.07483 R19 2.94360 0.00000 0.00000 0.00001 0.00001 2.94361 R20 4.43691 -0.00002 0.00000 -0.00755 -0.00755 4.42936 R21 2.06899 -0.00001 0.00000 -0.00004 -0.00004 2.06895 R22 2.07487 0.00000 0.00000 -0.00004 -0.00004 2.07483 R23 4.43720 0.00000 0.00000 -0.00710 -0.00710 4.43010 R24 2.07679 0.00000 0.00000 0.00006 0.00006 2.07685 R25 2.07531 0.00000 0.00000 -0.00008 -0.00008 2.07523 R26 2.69250 -0.00002 0.00000 0.00007 0.00007 2.69257 R27 2.69275 -0.00001 0.00000 -0.00021 -0.00021 2.69254 A1 2.06749 -0.00002 0.00000 -0.00026 -0.00026 2.06723 A2 2.09908 0.00001 0.00000 0.00012 0.00012 2.09920 A3 2.09117 0.00001 0.00000 0.00004 0.00004 2.09121 A4 1.72811 0.00000 0.00000 0.00079 0.00080 1.72890 A5 2.08032 0.00000 0.00000 -0.00014 -0.00014 2.08018 A6 2.09836 -0.00001 0.00000 -0.00037 -0.00037 2.09799 A7 1.73964 0.00001 0.00000 0.00007 0.00007 1.73971 A8 1.63514 0.00000 0.00000 0.00074 0.00074 1.63588 A9 2.01711 0.00000 0.00000 -0.00020 -0.00020 2.01690 A10 1.72956 0.00000 0.00000 -0.00074 -0.00074 1.72881 A11 2.08003 0.00000 0.00000 0.00012 0.00012 2.08015 A12 2.09765 0.00001 0.00000 0.00046 0.00046 2.09811 A13 1.73983 -0.00001 0.00000 0.00008 0.00008 1.73990 A14 1.63658 0.00000 0.00000 -0.00101 -0.00101 1.63557 A15 2.01674 0.00000 0.00000 0.00017 0.00017 2.01691 A16 2.06695 0.00002 0.00000 0.00030 0.00030 2.06725 A17 2.09126 -0.00001 0.00000 -0.00005 -0.00005 2.09121 A18 2.09931 -0.00001 0.00000 -0.00013 -0.00013 2.09918 A19 1.54286 0.00001 0.00000 0.00132 0.00132 1.54419 A20 1.86368 0.00001 0.00000 0.00083 0.00083 1.86451 A21 1.86358 0.00001 0.00000 0.00030 0.00030 1.86388 A22 2.21668 0.00000 0.00000 -0.00061 -0.00061 2.21607 A23 1.99842 0.00001 0.00000 -0.00046 -0.00046 1.99796 A24 1.90260 -0.00002 0.00000 -0.00045 -0.00045 1.90215 A25 1.86530 -0.00001 0.00000 -0.00085 -0.00085 1.86445 A26 1.54531 0.00000 0.00000 -0.00119 -0.00119 1.54413 A27 1.86404 0.00000 0.00000 -0.00007 -0.00007 1.86397 A28 2.21548 0.00000 0.00000 0.00065 0.00065 2.21613 A29 1.90178 0.00001 0.00000 0.00033 0.00033 1.90211 A30 1.99761 0.00000 0.00000 0.00035 0.00035 1.99796 A31 1.91061 0.00000 0.00000 -0.00018 -0.00018 1.91043 A32 1.87858 0.00000 0.00000 0.00024 0.00024 1.87882 A33 1.96744 0.00000 0.00000 -0.00005 -0.00005 1.96739 A34 1.84460 0.00000 0.00000 -0.00006 -0.00006 1.84454 A35 1.94946 0.00000 0.00000 0.00008 0.00008 1.94954 A36 1.90775 0.00000 0.00000 -0.00002 -0.00002 1.90773 A37 2.15543 0.00000 0.00000 -0.00037 -0.00038 2.15505 A38 1.96737 0.00000 0.00000 0.00006 0.00006 1.96743 A39 1.91067 0.00000 0.00000 -0.00012 -0.00012 1.91055 A40 1.87878 0.00000 0.00000 -0.00010 -0.00010 1.87868 A41 1.94950 0.00000 0.00000 0.00001 0.00001 1.94951 A42 1.90769 0.00000 0.00000 0.00002 0.00002 1.90771 A43 1.84443 0.00000 0.00000 0.00013 0.00013 1.84456 A44 2.15561 0.00000 0.00000 -0.00095 -0.00095 2.15466 A45 1.91958 0.00000 0.00000 0.00008 0.00008 1.91966 A46 1.91825 0.00000 0.00000 -0.00012 -0.00012 1.91813 A47 1.91800 0.00000 0.00000 0.00013 0.00013 1.91813 A48 1.91700 0.00000 0.00000 -0.00010 -0.00010 1.91690 A49 1.91680 0.00000 0.00000 0.00010 0.00010 1.91690 A50 1.87371 0.00000 0.00000 -0.00009 -0.00009 1.87362 A51 1.05666 0.00000 0.00000 0.00198 0.00198 1.05864 A52 1.82121 0.00000 0.00000 0.00150 0.00149 1.82271 A53 1.82101 0.00000 0.00000 0.00196 0.00196 1.82296 A54 1.86617 0.00000 0.00000 -0.00021 -0.00021 1.86596 A55 1.86602 0.00000 0.00000 -0.00007 -0.00007 1.86595 D1 -1.13757 0.00001 0.00000 -0.00021 -0.00021 -1.13778 D2 -2.99584 0.00000 0.00000 -0.00075 -0.00075 -2.99659 D3 0.60179 0.00000 0.00000 0.00107 0.00107 0.60286 D4 1.76320 0.00000 0.00000 -0.00068 -0.00068 1.76252 D5 -0.09507 -0.00001 0.00000 -0.00122 -0.00122 -0.09629 D6 -2.78062 0.00000 0.00000 0.00059 0.00059 -2.78003 D7 0.00104 -0.00001 0.00000 -0.00100 -0.00100 0.00004 D8 2.90195 -0.00001 0.00000 -0.00046 -0.00046 2.90149 D9 -2.90085 -0.00001 0.00000 -0.00054 -0.00055 -2.90139 D10 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D11 -1.25434 0.00000 0.00000 0.00016 0.00016 -1.25418 D12 0.98583 0.00000 0.00000 0.00016 0.00016 0.98599 D13 3.01921 -0.00001 0.00000 0.00019 0.00019 3.01940 D14 0.87273 0.00000 0.00000 0.00027 0.00027 0.87300 D15 3.11290 0.00000 0.00000 0.00027 0.00027 3.11317 D16 -1.13691 -0.00001 0.00000 0.00030 0.00030 -1.13661 D17 2.91002 0.00000 0.00000 0.00024 0.00024 2.91025 D18 -1.13300 0.00001 0.00000 0.00024 0.00024 -1.13276 D19 0.90038 -0.00001 0.00000 0.00027 0.00027 0.90065 D20 -0.56971 0.00000 0.00000 -0.00160 -0.00160 -0.57131 D21 -2.75092 0.00000 0.00000 -0.00156 -0.00156 -2.75249 D22 1.53543 0.00000 0.00000 -0.00160 -0.00160 1.53383 D23 1.22212 0.00000 0.00000 -0.00029 -0.00029 1.22183 D24 -0.95909 0.00000 0.00000 -0.00025 -0.00025 -0.95935 D25 -2.95593 0.00000 0.00000 -0.00029 -0.00029 -2.95622 D26 3.01218 0.00001 0.00000 0.00013 0.00013 3.01231 D27 0.83096 0.00001 0.00000 0.00017 0.00017 0.83113 D28 -1.16587 0.00001 0.00000 0.00013 0.00013 -1.16574 D29 1.13778 0.00001 0.00000 -0.00023 -0.00023 1.13755 D30 -1.76198 0.00000 0.00000 -0.00079 -0.00079 -1.76277 D31 2.99708 0.00000 0.00000 -0.00057 -0.00057 2.99652 D32 0.09733 -0.00001 0.00000 -0.00113 -0.00113 0.09620 D33 -0.60401 0.00001 0.00000 0.00131 0.00131 -0.60270 D34 2.77942 0.00000 0.00000 0.00075 0.00075 2.78017 D35 -0.98608 0.00000 0.00000 0.00021 0.00021 -0.98587 D36 1.25403 0.00000 0.00000 0.00029 0.00029 1.25433 D37 -3.01953 0.00000 0.00000 0.00028 0.00028 -3.01925 D38 -3.11333 0.00000 0.00000 0.00029 0.00029 -3.11304 D39 -0.87321 0.00000 0.00000 0.00037 0.00037 -0.87284 D40 1.13641 0.00000 0.00000 0.00035 0.00035 1.13676 D41 1.13259 0.00001 0.00000 0.00033 0.00033 1.13291 D42 -2.91048 0.00001 0.00000 0.00041 0.00041 -2.91008 D43 -0.90086 0.00000 0.00000 0.00039 0.00039 -0.90047 D44 2.75364 0.00000 0.00000 -0.00190 -0.00190 2.75174 D45 -1.53265 0.00000 0.00000 -0.00194 -0.00194 -1.53459 D46 0.57247 0.00000 0.00000 -0.00183 -0.00183 0.57063 D47 0.95937 0.00000 0.00000 -0.00050 -0.00050 0.95887 D48 2.95627 0.00000 0.00000 -0.00054 -0.00054 2.95572 D49 -1.22180 0.00000 0.00000 -0.00043 -0.00043 -1.22224 D50 -0.83156 0.00001 0.00000 -0.00011 -0.00011 -0.83167 D51 1.16533 0.00001 0.00000 -0.00015 -0.00015 1.16518 D52 -3.01274 0.00001 0.00000 -0.00004 -0.00004 -3.01277 D53 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D54 -1.76673 0.00001 0.00000 0.00190 0.00190 -1.76483 D55 2.00830 -0.00001 0.00000 -0.00045 -0.00045 2.00785 D56 1.76279 0.00001 0.00000 0.00208 0.00208 1.76487 D57 -0.00400 0.00002 0.00000 0.00406 0.00406 0.00007 D58 -2.51216 0.00001 0.00000 0.00172 0.00172 -2.51044 D59 -2.00721 -0.00001 0.00000 -0.00065 -0.00065 -2.00786 D60 2.50919 0.00000 0.00000 0.00134 0.00134 2.51052 D61 0.00103 -0.00001 0.00000 -0.00101 -0.00101 0.00002 D62 -1.91090 0.00001 0.00000 0.00153 0.00153 -1.90937 D63 2.69596 -0.00001 0.00000 0.00002 0.00002 2.69599 D64 0.09643 0.00001 0.00000 0.00244 0.00244 0.09886 D65 1.91098 0.00000 0.00000 -0.00168 -0.00168 1.90930 D66 -0.09807 0.00001 0.00000 -0.00082 -0.00082 -0.09889 D67 -2.69312 0.00000 0.00000 -0.00296 -0.00296 -2.69608 D68 -1.77269 0.00000 0.00000 -0.00253 -0.00253 -1.77522 D69 2.49183 0.00000 0.00000 -0.00269 -0.00269 2.48914 D70 0.41886 0.00000 0.00000 -0.00267 -0.00267 0.41619 D71 -0.00144 0.00000 0.00000 0.00187 0.00187 0.00043 D72 2.15845 0.00000 0.00000 0.00176 0.00176 2.16021 D73 -2.08994 0.00000 0.00000 0.00194 0.00194 -2.08800 D74 -2.16127 0.00000 0.00000 0.00208 0.00208 -2.15918 D75 -0.00138 0.00000 0.00000 0.00197 0.00197 0.00059 D76 2.03341 0.00000 0.00000 0.00215 0.00215 2.03557 D77 2.08690 0.00000 0.00000 0.00212 0.00212 2.08902 D78 -2.03640 0.00000 0.00000 0.00201 0.00201 -2.03439 D79 -0.00161 0.00000 0.00000 0.00220 0.00220 0.00059 D80 -0.45219 0.00000 0.00000 0.00169 0.00169 -0.45050 D81 1.26823 0.00001 0.00000 0.00351 0.00351 1.27173 D82 1.77486 0.00000 0.00000 -0.00030 -0.00030 1.77457 D83 -0.41667 0.00001 0.00000 -0.00029 -0.00029 -0.41696 D84 -2.48948 0.00001 0.00000 -0.00040 -0.00040 -2.48988 D85 0.45120 0.00000 0.00000 -0.00038 -0.00038 0.45083 D86 -1.26956 0.00000 0.00000 -0.00141 -0.00142 -1.27097 D87 2.59454 -0.00001 0.00000 -0.00147 -0.00147 2.59308 D88 -2.59422 -0.00001 0.00000 0.00113 0.00114 -2.59308 D89 0.48191 0.00000 0.00000 -0.00132 -0.00132 0.48059 D90 1.57633 0.00000 0.00000 0.00128 0.00129 1.57762 D91 -1.57642 -0.00001 0.00000 -0.00121 -0.00121 -1.57762 D92 -0.48199 0.00000 0.00000 0.00139 0.00140 -0.48060 D93 -1.92963 0.00000 0.00000 0.00227 0.00227 -1.92735 D94 2.23937 0.00000 0.00000 0.00232 0.00232 2.24169 D95 0.15595 0.00000 0.00000 0.00230 0.00230 0.15825 D96 1.93042 0.00000 0.00000 -0.00305 -0.00305 1.92737 D97 -2.23887 0.00000 0.00000 -0.00280 -0.00280 -2.24167 D98 -0.15532 -0.00001 0.00000 -0.00292 -0.00292 -0.15824 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006851 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-2.898484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673282 0.974948 0.045715 2 6 0 -0.729107 0.313435 0.816760 3 6 0 -0.728541 3.041505 0.819358 4 6 0 -1.673003 2.381828 0.047075 5 1 0 -2.241015 0.435036 -0.708506 6 1 0 -2.240562 2.923423 -0.706068 7 6 0 1.183228 0.983013 -0.295843 8 1 0 0.901699 0.336234 -1.109447 9 6 0 1.183695 2.372702 -0.294579 10 1 0 0.902558 3.021202 -1.106951 11 1 0 -0.626850 4.121109 0.725915 12 1 0 -0.627841 -0.766033 0.721324 13 6 0 -0.281418 2.454978 2.142572 14 1 0 0.701041 2.859149 2.407306 15 1 0 -0.970042 2.817554 2.917060 16 6 0 -0.282071 0.897287 2.141189 17 1 0 0.699908 0.491853 2.405791 18 1 0 -0.971460 0.533932 2.914635 19 6 0 2.873529 1.676036 1.041100 20 1 0 2.704398 1.675106 2.127032 21 1 0 3.951016 1.675853 0.829004 22 8 0 2.266040 2.824738 0.456614 23 8 0 2.265240 0.528836 0.454537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386929 0.000000 3 C 2.400358 2.728071 0.000000 4 C 1.406881 2.400334 1.386940 0.000000 5 H 1.087508 2.151066 3.378702 2.164148 0.000000 6 H 2.164149 3.378688 2.151064 1.087507 2.488388 7 C 2.876870 2.311547 3.022569 3.198802 3.492279 8 H 2.893594 2.523950 3.700874 3.485841 3.169727 9 C 3.198724 3.022328 2.311882 2.877070 3.956579 10 H 3.485793 3.700675 2.524196 2.893802 4.090118 11 H 3.384675 3.810130 1.088402 2.140178 4.272029 12 H 2.140189 1.088401 3.810131 3.384672 2.467653 13 C 2.919689 2.558204 1.514869 2.516539 4.006099 14 H 3.842491 3.325029 2.144420 3.381510 4.923444 15 H 3.483442 3.277182 2.123400 2.986775 4.520674 16 C 2.516448 1.514873 2.558172 2.919567 3.488825 17 H 3.381622 2.144514 3.325352 3.842689 4.283819 18 H 2.986260 2.123307 3.276754 3.482784 3.840403 19 C 4.706995 3.858237 3.858572 4.707141 5.546148 20 H 4.897570 3.919174 3.919455 4.897685 5.833966 21 H 5.721673 4.874411 4.874767 5.721836 6.499601 22 O 4.371364 3.925208 3.024250 3.984966 5.232755 23 O 3.984735 3.023859 3.925471 4.371426 4.654869 6 7 8 9 10 6 H 0.000000 7 C 3.956743 0.000000 8 H 4.090241 1.076816 0.000000 9 C 3.492585 1.389690 2.211501 0.000000 10 H 3.170090 2.211535 2.684970 1.076818 0.000000 11 H 2.467609 3.764043 4.475523 2.715954 2.628361 12 H 4.272049 2.715468 2.627966 3.763693 4.475250 13 C 3.488902 3.202771 4.057644 2.844826 3.504542 14 H 4.283720 3.325569 4.332773 2.787431 3.523758 15 H 3.840896 4.280755 5.086563 3.892442 4.443058 16 C 4.005969 2.844922 3.504672 3.202856 4.057681 17 H 4.923674 2.788129 3.524462 3.326206 4.333363 18 H 4.519931 3.892496 4.443089 4.280750 5.086414 19 C 5.546395 2.263805 3.210613 2.263829 3.210657 20 H 5.834157 2.943344 3.939175 2.943362 3.939194 21 H 6.499886 3.066913 3.853635 3.066937 3.853697 22 O 4.655216 2.265089 3.241393 1.392875 2.083847 23 O 5.232906 1.392874 2.083839 2.265118 3.241456 11 12 13 14 15 11 H 0.000000 12 H 4.887145 0.000000 13 C 2.214099 3.537636 0.000000 14 H 2.486546 4.213124 1.094835 0.000000 15 H 2.572577 4.216688 1.097951 1.747597 0.000000 16 C 3.537641 2.214094 1.557691 2.210481 2.182362 17 H 4.213523 2.486489 2.210463 2.367297 2.908439 18 H 4.216289 2.572663 2.182351 2.908827 2.283624 19 C 4.281399 4.280835 3.431280 2.825947 4.426661 20 H 4.363860 4.363370 3.086024 2.343918 3.928212 21 H 5.191027 5.190408 4.499555 3.801785 5.466285 22 O 3.181496 4.619336 3.077129 2.501121 4.065228 23 O 4.619768 3.180846 3.611780 3.419121 4.665759 16 17 18 19 20 16 C 0.000000 17 H 1.094840 0.000000 18 H 1.097953 1.747617 0.000000 19 C 3.431393 2.826535 4.427016 0.000000 20 H 3.086131 2.344307 3.928681 1.099024 0.000000 21 H 4.499669 3.802344 5.466682 1.098164 1.799704 22 O 3.611888 3.419710 4.665948 1.424845 2.074634 23 O 3.077231 2.501804 4.065506 1.424829 2.074617 21 22 23 21 H 0.000000 22 O 2.073103 0.000000 23 O 2.073092 2.295903 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 -2.110243 -0.703684 -0.722938 2 6 0 -1.191189 -1.364022 0.078853 3 6 0 -1.191576 1.364049 0.078470 4 6 0 -2.110455 0.703198 -0.723116 5 1 0 -2.653208 -1.244616 -1.494465 6 1 0 -2.653627 1.243772 -1.494748 7 6 0 0.755787 -0.694979 -0.972295 8 1 0 0.500824 -1.342743 -1.793835 9 6 0 0.755769 0.694711 -0.972544 10 1 0 0.500746 1.342227 -1.794264 11 1 0 -1.087271 2.443587 -0.012835 12 1 0 -1.086557 -2.443558 -0.012085 13 6 0 -0.787131 0.779120 1.416047 14 1 0 0.186159 1.183927 1.711852 15 1 0 -1.500466 1.142296 2.167547 16 6 0 -0.787243 -0.778571 1.416355 17 1 0 0.185831 -1.183370 1.712903 18 1 0 -1.501077 -1.141329 2.167587 19 6 0 2.401914 0.000097 0.417651 20 1 0 2.197884 0.000289 1.497570 21 1 0 3.485675 0.000064 0.240379 22 8 0 1.813206 1.147947 -0.187366 23 8 0 1.813206 -1.147956 -0.186945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115919 1.0147452 0.9503107 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8692319233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000769 -0.000026 -0.000179 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565043 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000007761 0.000001709 -0.000004016 2 6 0.000008274 -0.000001222 0.000001351 3 6 -0.000005757 -0.000006863 -0.000002596 4 6 0.000007151 0.000002320 0.000007877 5 1 0.000000729 0.000000531 -0.000000236 6 1 0.000001141 -0.000000014 -0.000001083 7 6 -0.000014556 -0.000005274 0.000001122 8 1 0.000000039 -0.000001444 -0.000001267 9 6 0.000006264 0.000002955 -0.000003578 10 1 -0.000001698 -0.000001160 0.000001587 11 1 0.000002384 -0.000000516 -0.000002393 12 1 -0.000002632 -0.000000314 -0.000001662 13 6 -0.000000050 0.000001806 -0.000003493 14 1 0.000000842 0.000001499 0.000005634 15 1 -0.000002536 0.000000858 -0.000000598 16 6 -0.000001267 0.000000398 0.000005841 17 1 -0.000001245 -0.000001808 -0.000002685 18 1 0.000002287 -0.000000394 0.000002066 19 6 0.000002655 0.000002452 -0.000001484 20 1 0.000001474 0.000000943 -0.000002978 21 1 -0.000000500 0.000001105 -0.000000935 22 8 0.000001083 0.000003804 0.000005288 23 8 0.000003680 -0.000001369 -0.000001764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014556 RMS 0.000003613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007562 RMS 0.000001415 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 --- -0.03877 0.00086 0.00105 0.00217 0.00477 Eigenvalues --- 0.00532 0.01372 0.01414 0.01473 0.01480 Eigenvalues --- 0.01764 0.01965 0.02297 0.02325 0.02518 Eigenvalues --- 0.02854 0.03070 0.03279 0.03301 0.03662 Eigenvalues --- 0.04018 0.04247 0.04685 0.04924 0.05223 Eigenvalues --- 0.05231 0.05355 0.05408 0.06051 0.06359 Eigenvalues --- 0.08156 0.08267 0.08781 0.09288 0.11106 Eigenvalues --- 0.11644 0.12041 0.12658 0.15409 0.16162 Eigenvalues --- 0.16861 0.18796 0.22915 0.23774 0.25401 Eigenvalues --- 0.25874 0.27423 0.28171 0.29652 0.30200 Eigenvalues --- 0.30796 0.31874 0.33145 0.33778 0.34975 Eigenvalues --- 0.34998 0.35868 0.35956 0.38585 0.38711 Eigenvalues --- 0.40554 0.40823 0.43025 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56498 0.56492 0.17049 -0.17028 -0.14878 D63 R13 D54 D56 D33 1 0.14850 -0.13145 0.11586 -0.11509 0.10692 RFO step: Lambda0=1.646744859D-10 Lambda=-1.60942945D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018361 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 0.00001 0.00001 2.62092 R2 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 4.36819 0.00000 0.00000 0.00031 0.00031 4.36850 R5 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.62094 -0.00001 0.00000 -0.00002 -0.00002 2.62092 R8 4.36882 0.00000 0.00000 -0.00029 -0.00029 4.36853 R9 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R12 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R13 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R14 2.63215 0.00000 0.00000 0.00000 0.00000 2.63215 R15 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R16 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R17 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R18 2.07483 0.00000 0.00000 0.00001 0.00001 2.07483 R19 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R20 4.42936 0.00000 0.00000 0.00140 0.00141 4.43077 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R23 4.43010 0.00000 0.00000 0.00047 0.00047 4.43057 R24 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07684 R25 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R26 2.69257 0.00000 0.00000 -0.00001 -0.00001 2.69255 R27 2.69254 0.00000 0.00000 0.00003 0.00003 2.69256 A1 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A2 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A3 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A4 1.72890 0.00000 0.00000 -0.00007 -0.00007 1.72884 A5 2.08018 0.00000 0.00000 -0.00004 -0.00004 2.08014 A6 2.09799 0.00000 0.00000 0.00007 0.00007 2.09807 A7 1.73971 0.00000 0.00000 0.00006 0.00006 1.73977 A8 1.63588 0.00000 0.00000 -0.00014 -0.00014 1.63575 A9 2.01690 0.00000 0.00000 0.00002 0.00002 2.01693 A10 1.72881 0.00000 0.00000 0.00003 0.00003 1.72884 A11 2.08015 0.00000 0.00000 0.00001 0.00001 2.08016 A12 2.09811 0.00000 0.00000 -0.00006 -0.00006 2.09805 A13 1.73990 0.00000 0.00000 -0.00011 -0.00011 1.73979 A14 1.63557 0.00000 0.00000 0.00018 0.00018 1.63575 A15 2.01691 0.00000 0.00000 0.00000 0.00000 2.01692 A16 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06724 A17 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A18 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A19 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54412 A20 1.86451 0.00000 0.00000 -0.00003 -0.00003 1.86448 A21 1.86388 0.00000 0.00000 0.00004 0.00004 1.86393 A22 2.21607 0.00000 0.00000 0.00004 0.00004 2.21611 A23 1.99796 0.00000 0.00000 0.00001 0.00001 1.99796 A24 1.90215 0.00000 0.00000 -0.00002 -0.00002 1.90213 A25 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A26 1.54413 0.00000 0.00000 0.00001 0.00001 1.54413 A27 1.86397 0.00000 0.00000 -0.00005 -0.00005 1.86391 A28 2.21613 0.00000 0.00000 -0.00003 -0.00003 2.21610 A29 1.90211 0.00000 0.00000 0.00003 0.00003 1.90214 A30 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A31 1.91043 0.00000 0.00000 0.00008 0.00008 1.91050 A32 1.87882 0.00000 0.00000 -0.00009 -0.00009 1.87873 A33 1.96739 0.00000 0.00000 0.00002 0.00002 1.96741 A34 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A35 1.94954 0.00000 0.00000 -0.00001 -0.00002 1.94952 A36 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A37 2.15505 0.00000 0.00000 -0.00016 -0.00016 2.15489 A38 1.96743 0.00000 0.00000 -0.00003 -0.00003 1.96740 A39 1.91055 0.00000 0.00000 -0.00006 -0.00006 1.91049 A40 1.87868 0.00000 0.00000 0.00008 0.00008 1.87876 A41 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A42 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A43 1.84456 0.00000 0.00000 -0.00002 -0.00002 1.84454 A44 2.15466 0.00000 0.00000 0.00031 0.00031 2.15497 A45 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A46 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A47 1.91813 0.00000 0.00000 0.00000 0.00000 1.91812 A48 1.91690 0.00000 0.00000 0.00001 0.00001 1.91691 A49 1.91690 0.00000 0.00000 -0.00001 -0.00001 1.91690 A50 1.87362 0.00000 0.00000 0.00002 0.00002 1.87364 A51 1.05864 0.00000 0.00000 -0.00024 -0.00024 1.05840 A52 1.82271 0.00000 0.00000 -0.00006 -0.00006 1.82264 A53 1.82296 0.00000 0.00000 -0.00033 -0.00033 1.82264 A54 1.86596 0.00000 0.00000 0.00001 0.00001 1.86596 A55 1.86595 0.00000 0.00000 0.00002 0.00002 1.86597 D1 -1.13778 0.00000 0.00000 0.00009 0.00009 -1.13769 D2 -2.99659 0.00000 0.00000 0.00007 0.00007 -2.99652 D3 0.60286 0.00000 0.00000 -0.00009 -0.00009 0.60277 D4 1.76252 0.00000 0.00000 0.00005 0.00005 1.76256 D5 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09626 D6 -2.78003 0.00000 0.00000 -0.00014 -0.00014 -2.78017 D7 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D8 2.90149 0.00000 0.00000 -0.00009 -0.00009 2.90139 D9 -2.90139 0.00000 0.00000 0.00002 0.00002 -2.90138 D10 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D11 -1.25418 0.00000 0.00000 -0.00005 -0.00005 -1.25423 D12 0.98599 0.00000 0.00000 -0.00003 -0.00003 0.98595 D13 3.01940 0.00000 0.00000 -0.00004 -0.00004 3.01935 D14 0.87300 0.00000 0.00000 -0.00009 -0.00009 0.87291 D15 3.11317 0.00000 0.00000 -0.00007 -0.00007 3.11309 D16 -1.13661 0.00000 0.00000 -0.00008 -0.00008 -1.13669 D17 2.91025 0.00000 0.00000 -0.00008 -0.00008 2.91017 D18 -1.13276 0.00000 0.00000 -0.00007 -0.00007 -1.13283 D19 0.90065 0.00000 0.00000 -0.00008 -0.00008 0.90057 D20 -0.57131 0.00000 0.00000 0.00036 0.00036 -0.57094 D21 -2.75249 0.00000 0.00000 0.00040 0.00040 -2.75208 D22 1.53383 0.00000 0.00000 0.00042 0.00042 1.53425 D23 1.22183 0.00000 0.00000 0.00022 0.00022 1.22205 D24 -0.95935 0.00000 0.00000 0.00026 0.00026 -0.95909 D25 -2.95622 0.00000 0.00000 0.00027 0.00027 -2.95595 D26 3.01231 0.00000 0.00000 0.00022 0.00022 3.01253 D27 0.83113 0.00000 0.00000 0.00026 0.00026 0.83139 D28 -1.16574 0.00000 0.00000 0.00028 0.00028 -1.16546 D29 1.13755 0.00000 0.00000 0.00012 0.00012 1.13767 D30 -1.76277 0.00000 0.00000 0.00019 0.00019 -1.76258 D31 2.99652 0.00000 0.00000 0.00001 0.00001 2.99653 D32 0.09620 0.00000 0.00000 0.00008 0.00008 0.09628 D33 -0.60270 0.00000 0.00000 -0.00009 -0.00009 -0.60279 D34 2.78017 0.00000 0.00000 -0.00002 -0.00002 2.78014 D35 -0.98587 0.00000 0.00000 -0.00006 -0.00006 -0.98593 D36 1.25433 0.00000 0.00000 -0.00008 -0.00008 1.25425 D37 -3.01925 0.00000 0.00000 -0.00007 -0.00007 -3.01933 D38 -3.11304 0.00000 0.00000 -0.00005 -0.00005 -3.11309 D39 -0.87284 0.00000 0.00000 -0.00007 -0.00007 -0.87291 D40 1.13676 0.00000 0.00000 -0.00006 -0.00006 1.13670 D41 1.13291 0.00000 0.00000 -0.00007 -0.00007 1.13284 D42 -2.91008 0.00000 0.00000 -0.00009 -0.00009 -2.91017 D43 -0.90047 0.00000 0.00000 -0.00009 -0.00009 -0.90056 D44 2.75174 0.00000 0.00000 0.00042 0.00042 2.75215 D45 -1.53459 0.00000 0.00000 0.00042 0.00042 -1.53417 D46 0.57063 0.00000 0.00000 0.00036 0.00036 0.57100 D47 0.95887 0.00000 0.00000 0.00028 0.00028 0.95915 D48 2.95572 0.00000 0.00000 0.00029 0.00029 2.95601 D49 -1.22224 0.00000 0.00000 0.00023 0.00023 -1.22200 D50 -0.83167 0.00000 0.00000 0.00032 0.00032 -0.83135 D51 1.16518 0.00000 0.00000 0.00033 0.00033 1.16551 D52 -3.01277 0.00000 0.00000 0.00027 0.00027 -3.01251 D53 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D54 -1.76483 0.00000 0.00000 0.00001 0.00001 -1.76483 D55 2.00785 0.00000 0.00000 -0.00002 -0.00002 2.00783 D56 1.76487 0.00000 0.00000 -0.00007 -0.00007 1.76480 D57 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D58 -2.51044 0.00000 0.00000 -0.00010 -0.00010 -2.51054 D59 -2.00786 0.00000 0.00000 -0.00001 -0.00001 -2.00787 D60 2.51052 0.00000 0.00000 -0.00002 -0.00002 2.51050 D61 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D62 -1.90937 0.00000 0.00000 -0.00014 -0.00014 -1.90951 D63 2.69599 0.00000 0.00000 -0.00010 -0.00010 2.69589 D64 0.09886 0.00000 0.00000 -0.00016 -0.00016 0.09870 D65 1.90930 0.00000 0.00000 0.00024 0.00024 1.90954 D66 -0.09889 0.00000 0.00000 0.00023 0.00023 -0.09866 D67 -2.69608 0.00000 0.00000 0.00023 0.00023 -2.69585 D68 -1.77522 0.00000 0.00000 0.00048 0.00048 -1.77474 D69 2.48914 0.00000 0.00000 0.00054 0.00054 2.48968 D70 0.41619 0.00000 0.00000 0.00055 0.00055 0.41674 D71 0.00043 0.00000 0.00000 -0.00046 -0.00046 -0.00003 D72 2.16021 0.00000 0.00000 -0.00055 -0.00055 2.15966 D73 -2.08800 0.00000 0.00000 -0.00055 -0.00055 -2.08856 D74 -2.15918 0.00000 0.00000 -0.00057 -0.00057 -2.15975 D75 0.00059 0.00000 0.00000 -0.00065 -0.00065 -0.00006 D76 2.03557 0.00000 0.00000 -0.00066 -0.00066 2.03491 D77 2.08902 0.00000 0.00000 -0.00057 -0.00057 2.08845 D78 -2.03439 0.00000 0.00000 -0.00065 -0.00065 -2.03504 D79 0.00059 0.00000 0.00000 -0.00066 -0.00066 -0.00007 D80 -0.45050 0.00000 0.00000 -0.00029 -0.00029 -0.45080 D81 1.27173 0.00000 0.00000 -0.00068 -0.00068 1.27105 D82 1.77457 0.00000 0.00000 0.00020 0.00020 1.77476 D83 -0.41696 0.00000 0.00000 0.00026 0.00026 -0.41670 D84 -2.48988 0.00000 0.00000 0.00025 0.00025 -2.48963 D85 0.45083 0.00000 0.00000 -0.00005 -0.00005 0.45078 D86 -1.27097 0.00000 0.00000 -0.00010 -0.00010 -1.27108 D87 2.59308 0.00000 0.00000 0.00015 0.00015 2.59323 D88 -2.59308 0.00000 0.00000 -0.00016 -0.00016 -2.59324 D89 0.48059 0.00000 0.00000 0.00015 0.00015 0.48075 D90 1.57762 0.00000 0.00000 -0.00016 -0.00016 1.57746 D91 -1.57762 0.00000 0.00000 0.00014 0.00014 -1.57748 D92 -0.48060 0.00000 0.00000 -0.00017 -0.00017 -0.48077 D93 -1.92735 0.00000 0.00000 -0.00033 -0.00033 -1.92768 D94 2.24169 0.00000 0.00000 -0.00032 -0.00032 2.24137 D95 0.15825 0.00000 0.00000 -0.00033 -0.00033 0.15792 D96 1.92737 0.00000 0.00000 0.00029 0.00029 1.92766 D97 -2.24167 0.00000 0.00000 0.00028 0.00028 -2.24139 D98 -0.15824 0.00000 0.00000 0.00030 0.00030 -0.15794 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-7.964794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3115 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0884 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3119 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0884 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5149 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3897 -DE/DX = 0.0 ! ! R14 R(7,23) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R16 R(9,22) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,15) 1.098 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,20) 2.3439 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R22 R(16,18) 1.098 -DE/DX = 0.0 ! ! R23 R(17,20) 2.3443 -DE/DX = 0.0 ! ! R24 R(19,20) 1.099 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4248 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4248 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4433 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2754 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.8175 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.059 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1856 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2061 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6781 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7291 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.56 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.0537 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1835 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2128 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6892 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7114 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5606 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4445 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.8177 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2743 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4753 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8284 -DE/DX = 0.0 ! ! A21 A(2,7,23) 106.7925 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9713 -DE/DX = 0.0 ! ! A23 A(8,7,23) 114.4745 -DE/DX = 0.0 ! ! A24 A(9,7,23) 108.985 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.825 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4719 -DE/DX = 0.0 ! ! A27 A(3,9,22) 106.7975 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9747 -DE/DX = 0.0 ! ! A29 A(7,9,22) 108.9829 -DE/DX = 0.0 ! ! A30 A(10,9,22) 114.4749 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4594 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6483 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7233 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6845 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.7004 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.3048 -DE/DX = 0.0 ! ! A37 A(13,14,20) 123.4753 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7253 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4663 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6407 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6986 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.3038 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6856 -DE/DX = 0.0 ! ! A44 A(16,17,20) 123.4532 -DE/DX = 0.0 ! ! A45 A(20,19,21) 109.9884 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.9009 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.9005 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.8302 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.8305 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3504 -DE/DX = 0.0 ! ! A51 A(14,20,17) 60.6554 -DE/DX = 0.0 ! ! A52 A(14,20,19) 104.4334 -DE/DX = 0.0 ! ! A53 A(17,20,19) 104.4481 -DE/DX = 0.0 ! ! A54 A(9,22,19) 106.9116 -DE/DX = 0.0 ! ! A55 A(7,23,19) 106.9109 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1899 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6917 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.5413 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.9847 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5171 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.2841 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0021 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.2429 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.2376 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.8594 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.4928 -DE/DX = 0.0 ! ! D13 D(1,2,7,23) 172.9986 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.019 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3713 -DE/DX = 0.0 ! ! D16 D(12,2,7,23) -65.1229 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.7453 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9025 -DE/DX = 0.0 ! ! D19 D(16,2,7,23) 51.6033 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.7335 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.7059 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8819 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0059 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9664 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3787 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5926 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6202 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.792 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1766 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.9994 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6877 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5117 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.5321 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.2919 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.4863 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.8677 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) -172.9904 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.3643 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.0103 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) 65.1316 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.911 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.735 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) -51.5932 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.6629 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9257 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6949 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9391 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3505 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0289 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6513 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7602 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.6193 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0019 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1176 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) 115.0411 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1194 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0038 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) -143.8375 -DE/DX = 0.0 ! ! D59 D(23,7,9,3) -115.0419 -DE/DX = 0.0 ! ! D60 D(23,7,9,10) 143.8424 -DE/DX = 0.0 ! ! D61 D(23,7,9,22) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,23,19) -109.3988 -DE/DX = 0.0 ! ! D63 D(8,7,23,19) 154.4687 -DE/DX = 0.0 ! ! D64 D(9,7,23,19) 5.6644 -DE/DX = 0.0 ! ! D65 D(3,9,22,19) 109.3947 -DE/DX = 0.0 ! ! D66 D(7,9,22,19) -5.6662 -DE/DX = 0.0 ! ! D67 D(10,9,22,19) -154.4741 -DE/DX = 0.0 ! ! D68 D(3,13,14,20) -101.7127 -DE/DX = 0.0 ! ! D69 D(15,13,14,20) 142.6174 -DE/DX = 0.0 ! ! D70 D(16,13,14,20) 23.8461 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0247 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7708 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6337 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7121 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.034 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.6295 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.692 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5619 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0337 -DE/DX = 0.0 ! ! D80 D(13,14,20,17) -25.8119 -DE/DX = 0.0 ! ! D81 D(13,14,20,19) 72.8649 -DE/DX = 0.0 ! ! D82 D(2,16,17,20) 101.6751 -DE/DX = 0.0 ! ! D83 D(13,16,17,20) -23.8901 -DE/DX = 0.0 ! ! D84 D(18,16,17,20) -142.6598 -DE/DX = 0.0 ! ! D85 D(16,17,20,14) 25.8305 -DE/DX = 0.0 ! ! D86 D(16,17,20,19) -72.8215 -DE/DX = 0.0 ! ! D87 D(21,19,20,14) 148.5723 -DE/DX = 0.0 ! ! D88 D(21,19,20,17) -148.5728 -DE/DX = 0.0 ! ! D89 D(22,19,20,14) 27.5358 -DE/DX = 0.0 ! ! D90 D(22,19,20,17) 90.3908 -DE/DX = 0.0 ! ! D91 D(23,19,20,14) -90.3912 -DE/DX = 0.0 ! ! D92 D(23,19,20,17) -27.5362 -DE/DX = 0.0 ! ! D93 D(20,19,22,9) -110.4291 -DE/DX = 0.0 ! ! D94 D(21,19,22,9) 128.4394 -DE/DX = 0.0 ! ! D95 D(23,19,22,9) 9.0672 -DE/DX = 0.0 ! ! D96 D(20,19,23,7) 110.4301 -DE/DX = 0.0 ! ! D97 D(21,19,23,7) -128.4384 -DE/DX = 0.0 ! ! D98 D(22,19,23,7) -9.0664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673282 0.974948 0.045715 2 6 0 -0.729107 0.313435 0.816760 3 6 0 -0.728541 3.041505 0.819358 4 6 0 -1.673003 2.381828 0.047075 5 1 0 -2.241015 0.435036 -0.708506 6 1 0 -2.240562 2.923423 -0.706068 7 6 0 1.183228 0.983013 -0.295843 8 1 0 0.901699 0.336234 -1.109447 9 6 0 1.183695 2.372702 -0.294579 10 1 0 0.902558 3.021202 -1.106951 11 1 0 -0.626850 4.121109 0.725915 12 1 0 -0.627841 -0.766033 0.721324 13 6 0 -0.281418 2.454978 2.142572 14 1 0 0.701041 2.859149 2.407306 15 1 0 -0.970042 2.817554 2.917060 16 6 0 -0.282071 0.897287 2.141189 17 1 0 0.699908 0.491853 2.405791 18 1 0 -0.971460 0.533932 2.914635 19 6 0 2.873529 1.676036 1.041100 20 1 0 2.704398 1.675106 2.127032 21 1 0 3.951016 1.675853 0.829004 22 8 0 2.266040 2.824738 0.456614 23 8 0 2.265240 0.528836 0.454537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386929 0.000000 3 C 2.400358 2.728071 0.000000 4 C 1.406881 2.400334 1.386940 0.000000 5 H 1.087508 2.151066 3.378702 2.164148 0.000000 6 H 2.164149 3.378688 2.151064 1.087507 2.488388 7 C 2.876870 2.311547 3.022569 3.198802 3.492279 8 H 2.893594 2.523950 3.700874 3.485841 3.169727 9 C 3.198724 3.022328 2.311882 2.877070 3.956579 10 H 3.485793 3.700675 2.524196 2.893802 4.090118 11 H 3.384675 3.810130 1.088402 2.140178 4.272029 12 H 2.140189 1.088401 3.810131 3.384672 2.467653 13 C 2.919689 2.558204 1.514869 2.516539 4.006099 14 H 3.842491 3.325029 2.144420 3.381510 4.923444 15 H 3.483442 3.277182 2.123400 2.986775 4.520674 16 C 2.516448 1.514873 2.558172 2.919567 3.488825 17 H 3.381622 2.144514 3.325352 3.842689 4.283819 18 H 2.986260 2.123307 3.276754 3.482784 3.840403 19 C 4.706995 3.858237 3.858572 4.707141 5.546148 20 H 4.897570 3.919174 3.919455 4.897685 5.833966 21 H 5.721673 4.874411 4.874767 5.721836 6.499601 22 O 4.371364 3.925208 3.024250 3.984966 5.232755 23 O 3.984735 3.023859 3.925471 4.371426 4.654869 6 7 8 9 10 6 H 0.000000 7 C 3.956743 0.000000 8 H 4.090241 1.076816 0.000000 9 C 3.492585 1.389690 2.211501 0.000000 10 H 3.170090 2.211535 2.684970 1.076818 0.000000 11 H 2.467609 3.764043 4.475523 2.715954 2.628361 12 H 4.272049 2.715468 2.627966 3.763693 4.475250 13 C 3.488902 3.202771 4.057644 2.844826 3.504542 14 H 4.283720 3.325569 4.332773 2.787431 3.523758 15 H 3.840896 4.280755 5.086563 3.892442 4.443058 16 C 4.005969 2.844922 3.504672 3.202856 4.057681 17 H 4.923674 2.788129 3.524462 3.326206 4.333363 18 H 4.519931 3.892496 4.443089 4.280750 5.086414 19 C 5.546395 2.263805 3.210613 2.263829 3.210657 20 H 5.834157 2.943344 3.939175 2.943362 3.939194 21 H 6.499886 3.066913 3.853635 3.066937 3.853697 22 O 4.655216 2.265089 3.241393 1.392875 2.083847 23 O 5.232906 1.392874 2.083839 2.265118 3.241456 11 12 13 14 15 11 H 0.000000 12 H 4.887145 0.000000 13 C 2.214099 3.537636 0.000000 14 H 2.486546 4.213124 1.094835 0.000000 15 H 2.572577 4.216688 1.097951 1.747597 0.000000 16 C 3.537641 2.214094 1.557691 2.210481 2.182362 17 H 4.213523 2.486489 2.210463 2.367297 2.908439 18 H 4.216289 2.572663 2.182351 2.908827 2.283624 19 C 4.281399 4.280835 3.431280 2.825947 4.426661 20 H 4.363860 4.363370 3.086024 2.343918 3.928212 21 H 5.191027 5.190408 4.499555 3.801785 5.466285 22 O 3.181496 4.619336 3.077129 2.501121 4.065228 23 O 4.619768 3.180846 3.611780 3.419121 4.665759 16 17 18 19 20 16 C 0.000000 17 H 1.094840 0.000000 18 H 1.097953 1.747617 0.000000 19 C 3.431393 2.826535 4.427016 0.000000 20 H 3.086131 2.344307 3.928681 1.099024 0.000000 21 H 4.499669 3.802344 5.466682 1.098164 1.799704 22 O 3.611888 3.419710 4.665948 1.424845 2.074634 23 O 3.077231 2.501804 4.065506 1.424829 2.074617 21 22 23 21 H 0.000000 22 O 2.073103 0.000000 23 O 2.073092 2.295903 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 -2.110243 -0.703684 -0.722938 2 6 0 -1.191189 -1.364022 0.078853 3 6 0 -1.191576 1.364049 0.078470 4 6 0 -2.110455 0.703198 -0.723116 5 1 0 -2.653208 -1.244616 -1.494465 6 1 0 -2.653627 1.243772 -1.494748 7 6 0 0.755787 -0.694979 -0.972295 8 1 0 0.500824 -1.342743 -1.793835 9 6 0 0.755769 0.694711 -0.972544 10 1 0 0.500746 1.342227 -1.794264 11 1 0 -1.087271 2.443587 -0.012835 12 1 0 -1.086557 -2.443558 -0.012085 13 6 0 -0.787131 0.779120 1.416047 14 1 0 0.186159 1.183927 1.711852 15 1 0 -1.500466 1.142296 2.167547 16 6 0 -0.787243 -0.778571 1.416355 17 1 0 0.185831 -1.183370 1.712903 18 1 0 -1.501077 -1.141329 2.167587 19 6 0 2.401914 0.000097 0.417651 20 1 0 2.197884 0.000289 1.497570 21 1 0 3.485675 0.000064 0.240379 22 8 0 1.813206 1.147947 -0.187366 23 8 0 1.813206 -1.147956 -0.186945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115919 1.0147452 0.9503107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44089 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12093 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22865 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31163 0.32470 0.36849 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50604 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78403 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83522 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86782 0.87210 0.87919 0.90083 0.91501 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07574 1.08805 1.09964 1.13574 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33260 1.35519 1.37541 1.37718 Alpha virt. eigenvalues -- 1.39079 1.42798 1.45749 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58274 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72679 1.75094 1.82025 1.84669 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93851 1.94836 1.94980 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05462 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25846 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30064 2.32924 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39163 2.42145 2.43430 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45639 2.48159 2.48241 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55565 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73445 2.75381 2.77408 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24914 3.26567 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05925 4.18898 Alpha virt. eigenvalues -- 4.21727 4.35461 4.41706 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57799 4.65497 4.82765 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861689 0.546139 -0.048941 0.511653 0.376962 -0.050026 2 C 0.546139 4.971146 -0.023911 -0.048941 -0.050187 0.005962 3 C -0.048941 -0.023911 4.971082 0.546189 0.005961 -0.050184 4 C 0.511653 -0.048941 0.546189 4.861588 -0.050023 0.376959 5 H 0.376962 -0.050187 0.005961 -0.050023 0.655784 -0.007978 6 H -0.050026 0.005962 -0.050184 0.376959 -0.007978 0.655784 7 C -0.017753 0.112306 -0.007049 -0.022313 0.000521 -0.000046 8 H -0.004307 -0.018280 0.001023 0.002087 0.000359 0.000019 9 C -0.022327 -0.007050 0.112279 -0.017724 -0.000046 0.000522 10 H 0.002089 0.001023 -0.018265 -0.004304 0.000019 0.000358 11 H 0.007435 0.000126 0.372415 -0.041024 -0.000152 -0.008626 12 H -0.041026 0.372418 0.000126 0.007435 -0.008626 -0.000152 13 C -0.029569 -0.034991 0.372362 -0.028129 -0.000095 0.005510 14 H 0.001088 0.001529 -0.033742 0.003711 0.000018 -0.000209 15 H 0.001735 0.002439 -0.039885 -0.006025 -0.000001 -0.000043 16 C -0.028125 0.372353 -0.035002 -0.029564 0.005509 -0.000096 17 H 0.003713 -0.033724 0.001534 0.001087 -0.000209 0.000018 18 H -0.006035 -0.039900 0.002435 0.001738 -0.000043 -0.000001 19 C -0.000122 0.000223 0.000223 -0.000122 0.000000 0.000000 20 H -0.000064 0.000703 0.000703 -0.000063 0.000000 0.000000 21 H 0.000006 -0.000072 -0.000072 0.000006 0.000000 0.000000 22 O 0.000486 -0.000381 -0.010662 0.000582 0.000001 -0.000014 23 O 0.000583 -0.010672 -0.000381 0.000486 -0.000015 0.000001 7 8 9 10 11 12 1 C -0.017753 -0.004307 -0.022327 0.002089 0.007435 -0.041026 2 C 0.112306 -0.018280 -0.007050 0.001023 0.000126 0.372418 3 C -0.007049 0.001023 0.112279 -0.018265 0.372415 0.000126 4 C -0.022313 0.002087 -0.017724 -0.004304 -0.041024 0.007435 5 H 0.000521 0.000359 -0.000046 0.000019 -0.000152 -0.008626 6 H -0.000046 0.000019 0.000522 0.000358 -0.008626 -0.000152 7 C 4.864815 0.393100 0.487550 -0.041980 0.001179 -0.008890 8 H 0.393100 0.570502 -0.041982 -0.000318 -0.000035 -0.000751 9 C 0.487550 -0.041982 4.864821 0.393095 -0.008881 0.001180 10 H -0.041980 -0.000318 0.393095 0.570487 -0.000748 -0.000035 11 H 0.001179 -0.000035 -0.008881 -0.000748 0.644883 -0.000005 12 H -0.008890 -0.000751 0.001180 -0.000035 -0.000005 0.644879 13 C -0.014401 0.000295 -0.004399 0.000393 -0.049691 0.005246 14 H 0.000517 -0.000050 -0.010798 0.000553 -0.001261 -0.000161 15 H 0.000382 0.000004 0.001980 -0.000067 -0.000944 -0.000120 16 C -0.004415 0.000395 -0.014408 0.000296 0.005247 -0.049689 17 H -0.010775 0.000552 0.000518 -0.000050 -0.000161 -0.001265 18 H 0.001981 -0.000067 0.000382 0.000004 -0.000120 -0.000941 19 C -0.056681 0.005403 -0.056679 0.005403 -0.000030 -0.000030 20 H 0.004752 -0.000396 0.004751 -0.000396 0.000012 0.000012 21 H 0.003812 0.000071 0.003813 0.000071 0.000000 0.000000 22 O -0.039777 0.002530 0.227823 -0.035462 0.000538 -0.000013 23 O 0.227819 -0.035463 -0.039774 0.002530 -0.000013 0.000539 13 14 15 16 17 18 1 C -0.029569 0.001088 0.001735 -0.028125 0.003713 -0.006035 2 C -0.034991 0.001529 0.002439 0.372353 -0.033724 -0.039900 3 C 0.372362 -0.033742 -0.039885 -0.035002 0.001534 0.002435 4 C -0.028129 0.003711 -0.006025 -0.029564 0.001087 0.001738 5 H -0.000095 0.000018 -0.000001 0.005509 -0.000209 -0.000043 6 H 0.005510 -0.000209 -0.000043 -0.000096 0.000018 -0.000001 7 C -0.014401 0.000517 0.000382 -0.004415 -0.010775 0.001981 8 H 0.000295 -0.000050 0.000004 0.000395 0.000552 -0.000067 9 C -0.004399 -0.010798 0.001980 -0.014408 0.000518 0.000382 10 H 0.000393 0.000553 -0.000067 0.000296 -0.000050 0.000004 11 H -0.049691 -0.001261 -0.000944 0.005247 -0.000161 -0.000120 12 H 0.005246 -0.000161 -0.000120 -0.049689 -0.001265 -0.000941 13 C 4.950602 0.362153 0.385653 0.338148 -0.028226 -0.033940 14 H 0.362153 0.642354 -0.042531 -0.028223 -0.013682 0.004606 15 H 0.385653 -0.042531 0.636245 -0.033942 0.004603 -0.014117 16 C 0.338148 -0.028223 -0.033942 4.950580 0.362165 0.385657 17 H -0.028226 -0.013682 0.004603 0.362165 0.642332 -0.042524 18 H -0.033940 0.004606 -0.014117 0.385657 -0.042524 0.636235 19 C -0.000354 -0.000771 -0.000020 -0.000353 -0.000768 -0.000020 20 H 0.000443 -0.002386 0.000089 0.000439 -0.002380 0.000089 21 H 0.000060 0.000255 -0.000002 0.000060 0.000254 -0.000002 22 O -0.005151 0.013120 0.000032 0.000396 0.000136 -0.000028 23 O 0.000395 0.000136 -0.000028 -0.005136 0.013098 0.000032 19 20 21 22 23 1 C -0.000122 -0.000064 0.000006 0.000486 0.000583 2 C 0.000223 0.000703 -0.000072 -0.000381 -0.010672 3 C 0.000223 0.000703 -0.000072 -0.010662 -0.000381 4 C -0.000122 -0.000063 0.000006 0.000582 0.000486 5 H 0.000000 0.000000 0.000000 0.000001 -0.000015 6 H 0.000000 0.000000 0.000000 -0.000014 0.000001 7 C -0.056681 0.004752 0.003812 -0.039777 0.227819 8 H 0.005403 -0.000396 0.000071 0.002530 -0.035463 9 C -0.056679 0.004751 0.003813 0.227823 -0.039774 10 H 0.005403 -0.000396 0.000071 -0.035462 0.002530 11 H -0.000030 0.000012 0.000000 0.000538 -0.000013 12 H -0.000030 0.000012 0.000000 -0.000013 0.000539 13 C -0.000354 0.000443 0.000060 -0.005151 0.000395 14 H -0.000771 -0.002386 0.000255 0.013120 0.000136 15 H -0.000020 0.000089 -0.000002 0.000032 -0.000028 16 C -0.000353 0.000439 0.000060 0.000396 -0.005136 17 H -0.000768 -0.002380 0.000254 0.000136 0.013098 18 H -0.000020 0.000089 -0.000002 -0.000028 0.000032 19 C 4.546195 0.371217 0.376653 0.255529 0.255533 20 H 0.371217 0.698748 -0.074245 -0.050700 -0.050702 21 H 0.376653 -0.074245 0.650461 -0.035049 -0.035051 22 O 0.255529 -0.050700 -0.035049 8.207614 -0.042335 23 O 0.255533 -0.050702 -0.035051 -0.042335 8.207635 Mulliken charges: 1 1 C -0.065283 2 C -0.118259 3 C -0.118237 4 C -0.065289 5 H 0.072240 6 H 0.072242 7 C 0.125348 8 H 0.125308 9 C 0.125353 10 H 0.125304 11 H 0.079856 12 H 0.079868 13 C -0.192313 14 H 0.103774 15 H 0.104562 16 C -0.192291 17 H 0.103754 18 H 0.104579 19 C 0.299573 20 H 0.099373 21 H 0.108970 22 O -0.489215 23 O -0.489217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006957 2 C -0.038391 3 C -0.038381 4 C 0.006954 7 C 0.250656 9 C 0.250657 13 C 0.016024 16 C 0.016043 19 C 0.507916 22 O -0.489215 23 O -0.489217 Electronic spatial extent (au): = 1460.8196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3009 Y= -0.0001 Z= -0.2274 Tot= 0.3771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0172 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= 2.5803 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5332 YY= -1.8173 ZZ= 3.3505 XY= -0.0001 XZ= 2.5803 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3680 YYY= -0.0022 ZZZ= -4.4636 XYY= -4.5796 XXY= 0.0020 XXZ= 2.4208 XZZ= 4.3618 YZZ= 0.0005 YYZ= -4.5691 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7572 YYYY= -454.4607 ZZZZ= -400.8257 XXXY= 0.0013 XXXZ= 25.0865 YYYX= -0.0036 YYYZ= 0.0019 ZZZX= -1.5779 ZZZY= -0.0032 XXYY= -270.1083 XXZZ= -230.5244 YYZZ= -137.1151 XXYZ= 0.0032 YYXZ= 2.5003 ZZXY= -0.0014 N-N= 6.508692319233D+02 E-N=-2.466752625340D+03 KE= 4.958816345268D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RB3LYP|6-31G(d,p)|C9H12O2|SSH214|16 -Mar-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.6732820905,0.9 749475536,0.0457154732|C,-0.7291074337,0.3134354459,0.8167596608|C,-0. 7285410419,3.0415049959,0.8193582609|C,-1.6730027857,2.3818281477,0.04 70745465|H,-2.2410148448,0.4350362403,-0.7085059554|H,-2.2405619957,2. 9234234251,-0.7060677982|C,1.1832283046,0.9830130701,-0.295843223|H,0. 9016994355,0.3362335262,-1.1094465936|C,1.1836947026,2.3727023889,-0.2 945790288|H,0.9025582843,3.0212021479,-1.1069508441|H,-0.6268497714,4. 1211094703,0.7259153763|H,-0.6278411759,-0.7660333756,0.7213236492|C,- 0.2814183503,2.454977679,2.1425724103|H,0.7010406233,2.8591491467,2.40 73062588|H,-0.9700422176,2.8175544387,2.9170599777|C,-0.2820710944,0.8 972873915,2.1411894469|H,0.6999081414,0.4918526403,2.4057911256|H,-0.9 714600107,0.5339319391,2.9146346282|C,2.8735287017,1.6760361012,1.0411 004817|H,2.7043983946,1.6751061946,2.1270321411|H,3.9510160642,1.67585 29662,0.8290036439|O,2.266040429,2.8247382694,0.4566142805|O,2.2652404 512,0.5288363372,0.4545370816||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.506565|RMSD=5.144e-009|RMSF=3.613e-006|Dipole=0.1154213,0.0000163, -0.0932267|Quadrupole=-1.0125515,-1.3511081,2.3636596,-0.0023907,2.031 2994,-0.003996|PG=C01 [X(C9H12O2)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 29 minutes 20.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:08:29 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6732820905,0.9749475536,0.0457154732 C,0,-0.7291074337,0.3134354459,0.8167596608 C,0,-0.7285410419,3.0415049959,0.8193582609 C,0,-1.6730027857,2.3818281477,0.0470745465 H,0,-2.2410148448,0.4350362403,-0.7085059554 H,0,-2.2405619957,2.9234234251,-0.7060677982 C,0,1.1832283046,0.9830130701,-0.295843223 H,0,0.9016994355,0.3362335262,-1.1094465936 C,0,1.1836947026,2.3727023889,-0.2945790288 H,0,0.9025582843,3.0212021479,-1.1069508441 H,0,-0.6268497714,4.1211094703,0.7259153763 H,0,-0.6278411759,-0.7660333756,0.7213236492 C,0,-0.2814183503,2.454977679,2.1425724103 H,0,0.7010406233,2.8591491467,2.4073062588 H,0,-0.9700422176,2.8175544387,2.9170599777 C,0,-0.2820710944,0.8972873915,2.1411894469 H,0,0.6999081414,0.4918526403,2.4057911256 H,0,-0.9714600107,0.5339319391,2.9146346282 C,0,2.8735287017,1.6760361012,1.0411004817 H,0,2.7043983946,1.6751061946,2.1270321411 H,0,3.9510160642,1.6758529662,0.8290036439 O,0,2.266040429,2.8247382694,0.4566142805 O,0,2.2652404512,0.5288363372,0.4545370816 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4069 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3115 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5149 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3869 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3119 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5149 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0875 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(7,23) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.098 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,20) 2.3439 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! R23 R(17,20) 2.3443 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.099 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4248 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4248 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4433 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2754 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8175 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.059 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1856 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2061 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6781 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7291 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.56 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 99.0537 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.1835 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2128 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6892 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7114 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5606 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4445 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.8177 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2743 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4753 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8284 calculate D2E/DX2 analytically ! ! A21 A(2,7,23) 106.7925 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.9713 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 114.4745 calculate D2E/DX2 analytically ! ! A24 A(9,7,23) 108.985 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.825 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4719 calculate D2E/DX2 analytically ! ! A27 A(3,9,22) 106.7975 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.9747 calculate D2E/DX2 analytically ! ! A29 A(7,9,22) 108.9829 calculate D2E/DX2 analytically ! ! A30 A(10,9,22) 114.4749 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4594 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6483 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7233 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6845 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.7004 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.3048 calculate D2E/DX2 analytically ! ! A37 A(13,14,20) 123.4753 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7253 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4663 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6407 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6986 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.3038 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6856 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 123.4532 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 109.9884 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.9009 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.9005 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.8302 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.8305 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.3504 calculate D2E/DX2 analytically ! ! A51 A(14,20,17) 60.6554 calculate D2E/DX2 analytically ! ! A52 A(14,20,19) 104.4334 calculate D2E/DX2 analytically ! ! A53 A(17,20,19) 104.4481 calculate D2E/DX2 analytically ! ! A54 A(9,22,19) 106.9116 calculate D2E/DX2 analytically ! ! A55 A(7,23,19) 106.9109 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1899 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6917 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.5413 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.9847 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5171 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.2841 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0021 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.2429 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.2376 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0033 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.8594 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.4928 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,23) 172.9986 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.019 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.3713 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,23) -65.1229 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.7453 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9025 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,23) 51.6033 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.7335 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.7059 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.8819 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0059 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9664 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3787 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5926 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6202 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.792 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1766 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.9994 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6877 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5117 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.5321 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.2919 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.4863 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.8677 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,22) -172.9904 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.3643 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.0103 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,22) 65.1316 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.911 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.735 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,22) -51.5932 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.6629 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9257 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6949 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9391 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3505 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0289 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6513 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.7602 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.6193 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0019 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1176 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,22) 115.0411 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1194 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0038 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,22) -143.8375 calculate D2E/DX2 analytically ! ! D59 D(23,7,9,3) -115.0419 calculate D2E/DX2 analytically ! ! D60 D(23,7,9,10) 143.8424 calculate D2E/DX2 analytically ! ! D61 D(23,7,9,22) 0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,7,23,19) -109.3988 calculate D2E/DX2 analytically ! ! D63 D(8,7,23,19) 154.4687 calculate D2E/DX2 analytically ! ! D64 D(9,7,23,19) 5.6644 calculate D2E/DX2 analytically ! ! D65 D(3,9,22,19) 109.3947 calculate D2E/DX2 analytically ! ! D66 D(7,9,22,19) -5.6662 calculate D2E/DX2 analytically ! ! D67 D(10,9,22,19) -154.4741 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,20) -101.7127 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,20) 142.6174 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,20) 23.8461 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0247 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7708 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6337 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7121 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.034 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.6295 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.692 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5619 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0337 calculate D2E/DX2 analytically ! ! D80 D(13,14,20,17) -25.8119 calculate D2E/DX2 analytically ! ! D81 D(13,14,20,19) 72.8649 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,20) 101.6751 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,20) -23.8901 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,20) -142.6598 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,14) 25.8305 calculate D2E/DX2 analytically ! ! D86 D(16,17,20,19) -72.8215 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,14) 148.5723 calculate D2E/DX2 analytically ! ! D88 D(21,19,20,17) -148.5728 calculate D2E/DX2 analytically ! ! D89 D(22,19,20,14) 27.5358 calculate D2E/DX2 analytically ! ! D90 D(22,19,20,17) 90.3908 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,14) -90.3912 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,17) -27.5362 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,9) -110.4291 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,9) 128.4394 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,9) 9.0672 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,7) 110.4301 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,7) -128.4384 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,7) -9.0664 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673282 0.974948 0.045715 2 6 0 -0.729107 0.313435 0.816760 3 6 0 -0.728541 3.041505 0.819358 4 6 0 -1.673003 2.381828 0.047075 5 1 0 -2.241015 0.435036 -0.708506 6 1 0 -2.240562 2.923423 -0.706068 7 6 0 1.183228 0.983013 -0.295843 8 1 0 0.901699 0.336234 -1.109447 9 6 0 1.183695 2.372702 -0.294579 10 1 0 0.902558 3.021202 -1.106951 11 1 0 -0.626850 4.121109 0.725915 12 1 0 -0.627841 -0.766033 0.721324 13 6 0 -0.281418 2.454978 2.142572 14 1 0 0.701041 2.859149 2.407306 15 1 0 -0.970042 2.817554 2.917060 16 6 0 -0.282071 0.897287 2.141189 17 1 0 0.699908 0.491853 2.405791 18 1 0 -0.971460 0.533932 2.914635 19 6 0 2.873529 1.676036 1.041100 20 1 0 2.704398 1.675106 2.127032 21 1 0 3.951016 1.675853 0.829004 22 8 0 2.266040 2.824738 0.456614 23 8 0 2.265240 0.528836 0.454537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386929 0.000000 3 C 2.400358 2.728071 0.000000 4 C 1.406881 2.400334 1.386940 0.000000 5 H 1.087508 2.151066 3.378702 2.164148 0.000000 6 H 2.164149 3.378688 2.151064 1.087507 2.488388 7 C 2.876870 2.311547 3.022569 3.198802 3.492279 8 H 2.893594 2.523950 3.700874 3.485841 3.169727 9 C 3.198724 3.022328 2.311882 2.877070 3.956579 10 H 3.485793 3.700675 2.524196 2.893802 4.090118 11 H 3.384675 3.810130 1.088402 2.140178 4.272029 12 H 2.140189 1.088401 3.810131 3.384672 2.467653 13 C 2.919689 2.558204 1.514869 2.516539 4.006099 14 H 3.842491 3.325029 2.144420 3.381510 4.923444 15 H 3.483442 3.277182 2.123400 2.986775 4.520674 16 C 2.516448 1.514873 2.558172 2.919567 3.488825 17 H 3.381622 2.144514 3.325352 3.842689 4.283819 18 H 2.986260 2.123307 3.276754 3.482784 3.840403 19 C 4.706995 3.858237 3.858572 4.707141 5.546148 20 H 4.897570 3.919174 3.919455 4.897685 5.833966 21 H 5.721673 4.874411 4.874767 5.721836 6.499601 22 O 4.371364 3.925208 3.024250 3.984966 5.232755 23 O 3.984735 3.023859 3.925471 4.371426 4.654869 6 7 8 9 10 6 H 0.000000 7 C 3.956743 0.000000 8 H 4.090241 1.076816 0.000000 9 C 3.492585 1.389690 2.211501 0.000000 10 H 3.170090 2.211535 2.684970 1.076818 0.000000 11 H 2.467609 3.764043 4.475523 2.715954 2.628361 12 H 4.272049 2.715468 2.627966 3.763693 4.475250 13 C 3.488902 3.202771 4.057644 2.844826 3.504542 14 H 4.283720 3.325569 4.332773 2.787431 3.523758 15 H 3.840896 4.280755 5.086563 3.892442 4.443058 16 C 4.005969 2.844922 3.504672 3.202856 4.057681 17 H 4.923674 2.788129 3.524462 3.326206 4.333363 18 H 4.519931 3.892496 4.443089 4.280750 5.086414 19 C 5.546395 2.263805 3.210613 2.263829 3.210657 20 H 5.834157 2.943344 3.939175 2.943362 3.939194 21 H 6.499886 3.066913 3.853635 3.066937 3.853697 22 O 4.655216 2.265089 3.241393 1.392875 2.083847 23 O 5.232906 1.392874 2.083839 2.265118 3.241456 11 12 13 14 15 11 H 0.000000 12 H 4.887145 0.000000 13 C 2.214099 3.537636 0.000000 14 H 2.486546 4.213124 1.094835 0.000000 15 H 2.572577 4.216688 1.097951 1.747597 0.000000 16 C 3.537641 2.214094 1.557691 2.210481 2.182362 17 H 4.213523 2.486489 2.210463 2.367297 2.908439 18 H 4.216289 2.572663 2.182351 2.908827 2.283624 19 C 4.281399 4.280835 3.431280 2.825947 4.426661 20 H 4.363860 4.363370 3.086024 2.343918 3.928212 21 H 5.191027 5.190408 4.499555 3.801785 5.466285 22 O 3.181496 4.619336 3.077129 2.501121 4.065228 23 O 4.619768 3.180846 3.611780 3.419121 4.665759 16 17 18 19 20 16 C 0.000000 17 H 1.094840 0.000000 18 H 1.097953 1.747617 0.000000 19 C 3.431393 2.826535 4.427016 0.000000 20 H 3.086131 2.344307 3.928681 1.099024 0.000000 21 H 4.499669 3.802344 5.466682 1.098164 1.799704 22 O 3.611888 3.419710 4.665948 1.424845 2.074634 23 O 3.077231 2.501804 4.065506 1.424829 2.074617 21 22 23 21 H 0.000000 22 O 2.073103 0.000000 23 O 2.073092 2.295903 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 -2.110243 -0.703684 -0.722938 2 6 0 -1.191189 -1.364022 0.078853 3 6 0 -1.191576 1.364049 0.078470 4 6 0 -2.110455 0.703198 -0.723116 5 1 0 -2.653208 -1.244616 -1.494465 6 1 0 -2.653627 1.243772 -1.494748 7 6 0 0.755787 -0.694979 -0.972295 8 1 0 0.500824 -1.342743 -1.793835 9 6 0 0.755769 0.694711 -0.972544 10 1 0 0.500746 1.342227 -1.794264 11 1 0 -1.087271 2.443587 -0.012835 12 1 0 -1.086557 -2.443558 -0.012085 13 6 0 -0.787131 0.779120 1.416047 14 1 0 0.186159 1.183927 1.711852 15 1 0 -1.500466 1.142296 2.167547 16 6 0 -0.787243 -0.778571 1.416355 17 1 0 0.185831 -1.183370 1.712903 18 1 0 -1.501077 -1.141329 2.167587 19 6 0 2.401914 0.000097 0.417651 20 1 0 2.197884 0.000289 1.497570 21 1 0 3.485675 0.000064 0.240379 22 8 0 1.813206 1.147947 -0.187366 23 8 0 1.813206 -1.147956 -0.186945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115919 1.0147452 0.9503107 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8692319233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\ts exo (B3LYP).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565043 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-12 2.46D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44089 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12093 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22865 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31163 0.32470 0.36849 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50604 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78403 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83522 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86782 0.87210 0.87919 0.90083 0.91501 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07574 1.08805 1.09964 1.13575 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33260 1.35519 1.37541 1.37718 Alpha virt. eigenvalues -- 1.39079 1.42798 1.45749 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58274 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72679 1.75094 1.82025 1.84669 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93851 1.94836 1.94980 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05462 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25846 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30064 2.32924 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39163 2.42145 2.43430 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45639 2.48159 2.48241 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55565 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73445 2.75381 2.77409 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24914 3.26567 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05925 4.18898 Alpha virt. eigenvalues -- 4.21727 4.35461 4.41706 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57799 4.65497 4.82765 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861690 0.546139 -0.048941 0.511653 0.376962 -0.050026 2 C 0.546139 4.971145 -0.023911 -0.048941 -0.050187 0.005962 3 C -0.048941 -0.023911 4.971083 0.546189 0.005961 -0.050184 4 C 0.511653 -0.048941 0.546189 4.861588 -0.050023 0.376959 5 H 0.376962 -0.050187 0.005961 -0.050023 0.655784 -0.007978 6 H -0.050026 0.005962 -0.050184 0.376959 -0.007978 0.655784 7 C -0.017753 0.112306 -0.007049 -0.022313 0.000521 -0.000046 8 H -0.004307 -0.018280 0.001023 0.002087 0.000359 0.000019 9 C -0.022327 -0.007050 0.112279 -0.017724 -0.000046 0.000522 10 H 0.002089 0.001023 -0.018265 -0.004304 0.000019 0.000358 11 H 0.007435 0.000126 0.372415 -0.041024 -0.000152 -0.008626 12 H -0.041026 0.372418 0.000126 0.007435 -0.008626 -0.000152 13 C -0.029569 -0.034991 0.372362 -0.028129 -0.000095 0.005510 14 H 0.001088 0.001529 -0.033742 0.003711 0.000018 -0.000209 15 H 0.001735 0.002439 -0.039885 -0.006025 -0.000001 -0.000043 16 C -0.028125 0.372354 -0.035002 -0.029564 0.005509 -0.000096 17 H 0.003713 -0.033724 0.001534 0.001087 -0.000209 0.000018 18 H -0.006035 -0.039900 0.002435 0.001738 -0.000043 -0.000001 19 C -0.000122 0.000223 0.000223 -0.000122 0.000000 0.000000 20 H -0.000064 0.000703 0.000703 -0.000063 0.000000 0.000000 21 H 0.000006 -0.000072 -0.000072 0.000006 0.000000 0.000000 22 O 0.000486 -0.000381 -0.010662 0.000582 0.000001 -0.000014 23 O 0.000583 -0.010672 -0.000381 0.000486 -0.000015 0.000001 7 8 9 10 11 12 1 C -0.017753 -0.004307 -0.022327 0.002089 0.007435 -0.041026 2 C 0.112306 -0.018280 -0.007050 0.001023 0.000126 0.372418 3 C -0.007049 0.001023 0.112279 -0.018265 0.372415 0.000126 4 C -0.022313 0.002087 -0.017724 -0.004304 -0.041024 0.007435 5 H 0.000521 0.000359 -0.000046 0.000019 -0.000152 -0.008626 6 H -0.000046 0.000019 0.000522 0.000358 -0.008626 -0.000152 7 C 4.864814 0.393100 0.487550 -0.041980 0.001179 -0.008890 8 H 0.393100 0.570502 -0.041982 -0.000318 -0.000035 -0.000751 9 C 0.487550 -0.041982 4.864820 0.393095 -0.008881 0.001180 10 H -0.041980 -0.000318 0.393095 0.570487 -0.000748 -0.000035 11 H 0.001179 -0.000035 -0.008881 -0.000748 0.644883 -0.000005 12 H -0.008890 -0.000751 0.001180 -0.000035 -0.000005 0.644879 13 C -0.014401 0.000295 -0.004399 0.000393 -0.049691 0.005246 14 H 0.000517 -0.000050 -0.010798 0.000553 -0.001261 -0.000161 15 H 0.000382 0.000004 0.001980 -0.000067 -0.000944 -0.000120 16 C -0.004415 0.000395 -0.014408 0.000296 0.005247 -0.049689 17 H -0.010775 0.000552 0.000518 -0.000050 -0.000161 -0.001265 18 H 0.001981 -0.000067 0.000382 0.000004 -0.000120 -0.000941 19 C -0.056681 0.005403 -0.056679 0.005403 -0.000030 -0.000030 20 H 0.004752 -0.000396 0.004751 -0.000396 0.000012 0.000012 21 H 0.003812 0.000071 0.003813 0.000071 0.000000 0.000000 22 O -0.039777 0.002530 0.227824 -0.035462 0.000538 -0.000013 23 O 0.227819 -0.035463 -0.039774 0.002530 -0.000013 0.000539 13 14 15 16 17 18 1 C -0.029569 0.001088 0.001735 -0.028125 0.003713 -0.006035 2 C -0.034991 0.001529 0.002439 0.372354 -0.033724 -0.039900 3 C 0.372362 -0.033742 -0.039885 -0.035002 0.001534 0.002435 4 C -0.028129 0.003711 -0.006025 -0.029564 0.001087 0.001738 5 H -0.000095 0.000018 -0.000001 0.005509 -0.000209 -0.000043 6 H 0.005510 -0.000209 -0.000043 -0.000096 0.000018 -0.000001 7 C -0.014401 0.000517 0.000382 -0.004415 -0.010775 0.001981 8 H 0.000295 -0.000050 0.000004 0.000395 0.000552 -0.000067 9 C -0.004399 -0.010798 0.001980 -0.014408 0.000518 0.000382 10 H 0.000393 0.000553 -0.000067 0.000296 -0.000050 0.000004 11 H -0.049691 -0.001261 -0.000944 0.005247 -0.000161 -0.000120 12 H 0.005246 -0.000161 -0.000120 -0.049689 -0.001265 -0.000941 13 C 4.950602 0.362153 0.385653 0.338148 -0.028226 -0.033940 14 H 0.362153 0.642354 -0.042531 -0.028223 -0.013682 0.004606 15 H 0.385653 -0.042531 0.636245 -0.033942 0.004603 -0.014117 16 C 0.338148 -0.028223 -0.033942 4.950580 0.362165 0.385657 17 H -0.028226 -0.013682 0.004603 0.362165 0.642333 -0.042524 18 H -0.033940 0.004606 -0.014117 0.385657 -0.042524 0.636235 19 C -0.000354 -0.000771 -0.000020 -0.000353 -0.000768 -0.000020 20 H 0.000443 -0.002386 0.000089 0.000439 -0.002380 0.000089 21 H 0.000060 0.000255 -0.000002 0.000060 0.000254 -0.000002 22 O -0.005151 0.013120 0.000032 0.000396 0.000136 -0.000028 23 O 0.000395 0.000136 -0.000028 -0.005136 0.013098 0.000032 19 20 21 22 23 1 C -0.000122 -0.000064 0.000006 0.000486 0.000583 2 C 0.000223 0.000703 -0.000072 -0.000381 -0.010672 3 C 0.000223 0.000703 -0.000072 -0.010662 -0.000381 4 C -0.000122 -0.000063 0.000006 0.000582 0.000486 5 H 0.000000 0.000000 0.000000 0.000001 -0.000015 6 H 0.000000 0.000000 0.000000 -0.000014 0.000001 7 C -0.056681 0.004752 0.003812 -0.039777 0.227819 8 H 0.005403 -0.000396 0.000071 0.002530 -0.035463 9 C -0.056679 0.004751 0.003813 0.227824 -0.039774 10 H 0.005403 -0.000396 0.000071 -0.035462 0.002530 11 H -0.000030 0.000012 0.000000 0.000538 -0.000013 12 H -0.000030 0.000012 0.000000 -0.000013 0.000539 13 C -0.000354 0.000443 0.000060 -0.005151 0.000395 14 H -0.000771 -0.002386 0.000255 0.013120 0.000136 15 H -0.000020 0.000089 -0.000002 0.000032 -0.000028 16 C -0.000353 0.000439 0.000060 0.000396 -0.005136 17 H -0.000768 -0.002380 0.000254 0.000136 0.013098 18 H -0.000020 0.000089 -0.000002 -0.000028 0.000032 19 C 4.546194 0.371217 0.376653 0.255529 0.255533 20 H 0.371217 0.698749 -0.074245 -0.050700 -0.050702 21 H 0.376653 -0.074245 0.650461 -0.035049 -0.035051 22 O 0.255529 -0.050700 -0.035049 8.207614 -0.042335 23 O 0.255533 -0.050702 -0.035051 -0.042335 8.207635 Mulliken charges: 1 1 C -0.065284 2 C -0.118258 3 C -0.118238 4 C -0.065289 5 H 0.072240 6 H 0.072243 7 C 0.125348 8 H 0.125307 9 C 0.125354 10 H 0.125303 11 H 0.079856 12 H 0.079868 13 C -0.192312 14 H 0.103774 15 H 0.104562 16 C -0.192291 17 H 0.103754 18 H 0.104579 19 C 0.299573 20 H 0.099373 21 H 0.108970 22 O -0.489215 23 O -0.489217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006956 2 C -0.038390 3 C -0.038382 4 C 0.006954 7 C 0.250656 9 C 0.250657 13 C 0.016024 16 C 0.016043 19 C 0.507916 22 O -0.489215 23 O -0.489217 APT charges: 1 1 C -0.101201 2 C 0.121151 3 C 0.121075 4 C -0.101062 5 H 0.003831 6 H 0.003831 7 C 0.343627 8 H 0.009962 9 C 0.343647 10 H 0.009967 11 H -0.025334 12 H -0.025321 13 C 0.066256 14 H -0.019693 15 H -0.040483 16 C 0.066275 17 H -0.019714 18 H -0.040486 19 C 0.781605 20 H -0.067904 21 H -0.076011 22 O -0.677055 23 O -0.676963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097370 2 C 0.095831 3 C 0.095741 4 C -0.097231 7 C 0.353588 9 C 0.353615 13 C 0.006079 16 C 0.006076 19 C 0.637690 22 O -0.677055 23 O -0.676963 Electronic spatial extent (au): = 1460.8197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3009 Y= -0.0001 Z= -0.2274 Tot= 0.3771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0172 YY= -66.3013 ZZ= -61.1336 XY= -0.0001 XZ= 2.5803 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5332 YY= -1.8173 ZZ= 3.3505 XY= -0.0001 XZ= 2.5803 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3681 YYY= -0.0022 ZZZ= -4.4636 XYY= -4.5796 XXY= 0.0020 XXZ= 2.4208 XZZ= 4.3618 YZZ= 0.0005 YYZ= -4.5691 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7574 YYYY= -454.4608 ZZZZ= -400.8257 XXXY= 0.0013 XXXZ= 25.0865 YYYX= -0.0036 YYYZ= 0.0019 ZZZX= -1.5779 ZZZY= -0.0032 XXYY= -270.1083 XXZZ= -230.5244 YYZZ= -137.1151 XXYZ= 0.0031 YYXZ= 2.5003 ZZXY= -0.0014 N-N= 6.508692319233D+02 E-N=-2.466752614987D+03 KE= 4.958816318693D+02 Exact polarizability: 122.000 0.001 97.332 6.359 0.001 86.881 Approx polarizability: 206.159 0.005 182.116 7.884 -0.003 129.080 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.8363 -6.6078 -0.0003 -0.0003 0.0005 1.0038 Low frequencies --- 12.5643 99.4985 123.4532 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6472817 4.9887831 9.0866211 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.8362 99.4939 123.4499 Red. masses -- 6.9483 4.2785 2.4457 Frc consts -- 1.1536 0.0250 0.0220 IR Inten -- 0.4243 0.0079 10.1956 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 0.00 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.00 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.15 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.15 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.08 0.15 -0.02 -0.02 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.07 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.05 -0.01 0.02 16 6 0.00 0.00 0.02 0.08 0.15 0.02 -0.02 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.07 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.05 0.01 0.02 19 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 20 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 21 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 23 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.16 0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.6712 174.5687 202.8347 Red. masses -- 4.5363 4.1084 1.8502 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5835 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.16 0.00 0.13 0.06 -0.03 -0.06 6 1 -0.16 0.05 0.15 -0.16 0.00 0.13 -0.06 -0.03 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.05 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.05 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.22 0.00 -0.11 0.16 0.01 -0.05 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 0.31 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.22 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.31 0.00 -0.02 -0.42 0.21 -0.10 19 6 0.00 0.02 0.00 -0.18 0.00 0.15 0.00 0.00 0.00 20 1 0.00 0.21 0.00 -0.28 0.00 0.13 0.00 -0.05 0.00 21 1 0.00 -0.06 0.00 -0.16 0.00 0.25 0.00 0.05 0.00 22 8 0.08 -0.02 -0.18 -0.12 0.00 0.10 -0.04 0.01 0.05 23 8 -0.08 -0.02 0.18 -0.12 0.00 0.10 0.04 0.01 -0.05 7 8 9 A A A Frequencies -- 245.1067 279.5486 370.6060 Red. masses -- 6.9581 4.5366 3.0121 Frc consts -- 0.2463 0.2089 0.2438 IR Inten -- 0.3908 0.2715 0.6282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.05 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.05 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.04 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.14 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.14 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.11 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.11 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.01 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 -0.01 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.07 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.05 0.00 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.07 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.05 0.00 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 20 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 23 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 508.0235 539.5095 593.4820 Red. masses -- 4.7307 3.9857 3.8638 Frc consts -- 0.7194 0.6835 0.8018 IR Inten -- 6.1492 0.9447 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.20 0.21 0.14 0.00 -0.03 0.06 0.16 2 6 -0.11 -0.05 0.01 0.02 0.03 0.14 0.10 0.03 0.01 3 6 0.11 -0.05 -0.01 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.13 -0.05 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 1 0.30 0.03 -0.37 0.46 0.05 -0.11 -0.17 -0.04 0.33 6 1 -0.30 0.03 0.37 -0.46 0.05 0.11 0.17 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.14 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.12 0.05 -0.03 -0.14 -0.16 -0.01 -0.06 -0.04 14 1 -0.01 0.11 0.18 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.11 -0.06 -0.09 -0.08 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.12 -0.05 0.03 -0.14 0.16 0.01 -0.06 0.04 17 1 0.01 0.11 -0.18 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.11 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.12 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 23 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 13 14 15 A A A Frequencies -- 595.1472 707.7712 745.3468 Red. masses -- 5.3914 1.2407 5.5093 Frc consts -- 1.1251 0.3662 1.8033 IR Inten -- 0.8538 29.5869 2.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.02 0.05 -0.01 0.01 0.01 0.00 3 6 -0.02 -0.31 0.02 0.02 -0.05 -0.01 0.01 -0.01 0.00 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.04 -0.21 -0.07 0.31 0.03 -0.24 -0.28 -0.07 0.23 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.28 0.07 0.23 7 6 0.05 -0.02 -0.08 0.01 0.02 0.03 0.09 -0.02 0.08 8 1 0.21 0.00 -0.15 -0.27 -0.06 0.20 -0.13 0.22 -0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.08 10 1 0.20 0.00 -0.14 -0.27 0.06 0.20 -0.13 -0.22 -0.04 11 1 -0.05 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.03 0.13 12 1 -0.05 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.03 0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.01 -0.03 0.04 0.08 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.01 -0.03 -0.04 0.08 18 1 0.14 -0.12 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 19 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.12 0.00 -0.12 20 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 21 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 22 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.35 0.00 23 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.35 0.00 16 17 18 A A A Frequencies -- 779.3139 811.9159 832.3566 Red. masses -- 1.2026 1.8209 1.4499 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2639 0.0097 19.5193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.09 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.09 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.22 -0.13 0.00 0.16 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.22 0.13 0.00 -0.16 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.01 -0.08 -0.08 -0.02 0.08 0.05 0.04 8 1 0.36 0.21 -0.31 0.19 0.06 -0.23 -0.36 -0.21 0.41 9 6 -0.01 0.02 0.01 0.08 -0.08 0.02 -0.08 0.05 -0.04 10 1 0.36 -0.21 -0.32 -0.19 0.06 0.23 0.36 -0.21 -0.41 11 1 0.07 0.03 -0.08 0.47 -0.14 -0.25 0.18 -0.05 -0.11 12 1 0.07 -0.03 -0.08 -0.47 -0.14 0.25 -0.18 -0.05 0.11 13 6 -0.03 0.03 0.02 -0.03 0.02 0.02 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.06 15 1 0.16 0.12 0.15 0.06 0.03 0.10 0.07 -0.02 0.16 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.02 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.06 18 1 0.16 -0.12 0.15 -0.06 0.03 -0.10 -0.07 -0.01 -0.16 19 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 20 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 21 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.08 0.00 22 8 0.01 0.04 0.00 0.04 0.05 0.03 0.01 -0.01 0.01 23 8 0.01 -0.04 0.00 -0.04 0.05 -0.03 -0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 837.2357 851.7645 874.7534 Red. masses -- 2.0577 1.5300 3.3621 Frc consts -- 0.8498 0.6540 1.5158 IR Inten -- 0.0191 0.2194 18.2314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 0.01 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.07 -0.04 0.02 -0.06 -0.06 0.00 -0.04 -0.01 3 6 -0.03 0.07 -0.04 0.02 0.06 -0.06 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.04 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 0.00 0.02 -0.11 -0.27 0.01 0.14 -0.14 0.01 0.11 6 1 0.00 -0.02 -0.11 -0.27 -0.01 0.14 0.14 0.01 -0.11 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.18 0.08 8 1 0.06 0.05 -0.06 -0.19 -0.12 0.17 0.34 0.38 -0.18 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.18 -0.08 10 1 0.06 -0.05 -0.06 -0.19 0.12 0.17 -0.34 0.38 0.18 11 1 -0.02 0.06 -0.21 0.13 0.04 -0.20 0.23 -0.07 -0.10 12 1 -0.02 -0.06 -0.21 0.13 -0.04 -0.20 -0.23 -0.07 0.10 13 6 0.11 0.13 0.09 -0.04 0.07 0.09 -0.02 0.01 -0.01 14 1 -0.09 0.41 0.35 0.13 -0.15 -0.15 -0.01 0.04 -0.06 15 1 -0.22 -0.18 -0.07 0.21 0.31 0.21 0.01 0.03 0.01 16 6 0.11 -0.13 0.09 -0.04 -0.07 0.09 0.02 0.01 0.01 17 1 -0.09 -0.41 0.35 0.13 0.15 -0.15 0.01 0.04 0.06 18 1 -0.22 0.18 -0.07 0.21 -0.31 0.21 -0.01 0.03 -0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 21 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 921.8777 946.4429 959.9848 Red. masses -- 2.2159 3.2338 1.2930 Frc consts -- 1.1095 1.7067 0.7021 IR Inten -- 0.4058 51.3265 1.5198 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.01 0.01 -0.03 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 0.01 0.06 4 6 -0.04 -0.04 -0.04 -0.01 0.01 0.03 0.03 0.03 -0.04 5 1 0.21 -0.24 0.07 -0.20 0.04 0.10 -0.24 -0.10 0.20 6 1 -0.21 -0.24 -0.07 0.20 0.04 -0.09 -0.25 0.10 0.20 7 6 -0.03 0.00 -0.01 -0.04 0.02 -0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 -0.40 0.21 -0.07 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 0.04 0.02 0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 0.40 0.21 0.07 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 -0.04 -0.03 0.07 0.50 -0.07 -0.16 12 1 -0.05 0.11 0.25 0.04 -0.03 -0.07 0.50 0.07 -0.16 13 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -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 0.06 -0.05 -0.01 -0.15 0.02 16 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 0.15 0.02 19 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 -0.01 20 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 21 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 22 8 -0.01 -0.03 -0.01 0.02 -0.17 0.03 -0.01 -0.02 -0.01 23 8 0.01 -0.03 0.01 -0.02 -0.17 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 961.9252 1005.3630 1010.8872 Red. masses -- 1.7947 5.3329 1.7146 Frc consts -- 0.9784 3.1759 1.0323 IR Inten -- 10.6053 19.2172 7.5931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.01 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.01 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.52 0.13 -0.33 0.09 0.01 -0.03 -0.16 -0.03 0.28 6 1 -0.52 0.13 0.33 0.09 -0.01 -0.03 0.16 -0.03 -0.28 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.06 0.04 0.00 0.15 0.25 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.06 0.04 0.00 0.15 -0.25 0.08 -0.08 0.01 0.05 11 1 0.11 -0.11 0.02 -0.24 0.00 0.02 -0.48 0.00 0.33 12 1 -0.11 -0.11 -0.02 -0.24 0.00 0.02 0.48 0.00 -0.33 13 6 -0.02 0.04 0.07 -0.01 0.02 0.00 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.07 0.13 0.04 0.12 0.00 0.02 0.05 0.06 16 6 0.02 0.04 -0.07 -0.01 -0.02 0.00 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.07 -0.13 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 20 1 0.00 0.03 0.00 -0.26 0.00 -0.26 0.00 0.00 0.00 21 1 0.00 0.05 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 22 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 23 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1019.5503 1046.9837 1067.8762 Red. masses -- 2.7414 2.0066 2.0183 Frc consts -- 1.6789 1.2959 1.3561 IR Inten -- 5.2836 5.5826 94.0270 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.06 0.03 0.02 0.06 -0.01 -0.03 0.00 2 6 -0.05 0.13 0.03 0.07 -0.04 -0.05 0.03 0.00 -0.04 3 6 -0.05 -0.13 0.03 -0.07 -0.04 0.05 0.03 0.00 -0.04 4 6 0.11 -0.10 0.06 -0.03 0.02 -0.06 -0.01 0.03 0.00 5 1 -0.03 0.06 0.21 0.01 0.01 0.08 0.06 -0.08 -0.02 6 1 -0.03 -0.06 0.21 -0.01 0.01 -0.08 0.05 0.08 -0.02 7 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.04 0.11 0.03 8 1 0.00 0.13 -0.09 0.05 0.00 0.03 -0.29 0.50 -0.16 9 6 -0.01 -0.03 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 10 1 0.00 -0.13 -0.09 -0.05 0.00 -0.03 -0.29 -0.50 -0.16 11 1 -0.14 -0.16 -0.32 0.13 -0.07 -0.06 -0.14 0.03 0.08 12 1 -0.14 0.16 -0.32 -0.13 -0.07 0.06 -0.14 -0.03 0.08 13 6 -0.03 0.15 -0.06 0.17 0.02 -0.01 0.01 -0.02 0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.07 15 1 -0.04 0.17 -0.07 -0.26 -0.05 -0.37 0.00 0.12 -0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.02 0.01 0.01 0.02 0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.07 18 1 -0.04 -0.17 -0.07 0.26 -0.05 0.37 0.00 -0.12 -0.05 19 6 0.04 0.00 0.03 0.00 0.01 0.00 0.12 0.00 0.13 20 1 0.02 0.00 0.03 0.00 -0.05 0.00 0.09 0.00 0.11 21 1 0.04 0.00 0.04 0.00 -0.02 0.00 0.12 0.00 0.11 22 8 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.07 0.00 -0.06 23 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.07 0.00 -0.06 31 32 33 A A A Frequencies -- 1092.6457 1107.5039 1152.1285 Red. masses -- 3.2118 1.6988 1.4847 Frc consts -- 2.2592 1.2276 1.1612 IR Inten -- 0.6368 0.6552 6.7048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.01 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 -0.01 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.14 0.46 -0.10 -0.01 0.02 -0.01 6 1 -0.01 -0.01 0.02 -0.14 -0.46 -0.10 -0.01 -0.02 -0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 8 1 0.58 0.11 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 10 1 -0.58 0.11 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 11 1 -0.04 0.02 0.01 -0.11 -0.03 -0.31 0.02 0.00 0.02 12 1 0.04 0.02 -0.01 -0.11 0.03 -0.31 0.02 0.00 0.02 13 6 -0.03 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.04 -0.08 0.01 -0.15 0.11 -0.01 0.03 -0.02 15 1 0.04 0.01 0.07 0.03 -0.25 0.12 0.01 -0.03 0.02 16 6 0.03 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.04 0.08 0.01 0.15 0.11 -0.01 -0.03 -0.02 18 1 -0.04 0.01 -0.07 0.03 0.25 0.12 0.01 0.03 0.02 19 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 20 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.61 0.00 0.29 21 1 0.00 -0.17 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 22 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 23 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1178.5379 1179.0330 1201.8021 Red. masses -- 1.1273 1.1699 1.0530 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.2244 0.0021 0.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 2 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 5 1 -0.17 0.38 -0.15 -0.17 0.36 -0.15 0.00 0.01 0.00 6 1 -0.17 -0.38 -0.15 0.16 0.36 0.14 0.01 0.01 0.00 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 -0.01 -0.02 0.04 0.00 0.00 0.01 -0.01 0.03 -0.02 9 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.02 0.03 0.02 11 1 0.18 0.02 0.37 -0.29 -0.05 -0.45 -0.01 0.00 -0.02 12 1 0.18 -0.02 0.37 0.29 -0.05 0.46 0.01 0.00 0.01 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 -0.06 0.29 -0.19 0.01 -0.06 0.04 0.00 0.01 0.00 15 1 0.02 -0.02 0.05 0.01 -0.11 0.05 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.06 -0.29 -0.19 -0.01 -0.06 -0.04 0.00 0.01 0.00 18 1 0.02 0.03 0.05 -0.01 -0.11 -0.05 0.00 -0.01 0.00 19 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 20 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.00 0.71 0.00 21 1 0.04 0.00 0.05 0.00 0.02 0.00 0.00 -0.70 0.00 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 1201.9678 1228.2970 1289.4796 Red. masses -- 1.7792 1.2337 1.0925 Frc consts -- 1.5145 1.0967 1.0703 IR Inten -- 201.3026 36.8848 3.1103 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 0.00 0.01 2 6 0.02 -0.01 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.02 0.01 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.10 -0.23 0.09 -0.05 0.13 -0.04 -0.02 0.02 0.00 6 1 0.10 0.23 0.09 -0.05 -0.13 -0.04 0.02 0.02 0.00 7 6 0.06 -0.05 0.05 0.01 -0.02 0.03 0.00 0.00 -0.01 8 1 0.28 -0.29 0.17 0.24 -0.18 0.09 0.02 -0.03 0.01 9 6 0.06 0.05 0.05 0.01 0.02 0.03 0.00 0.00 0.01 10 1 0.28 0.29 0.17 0.24 0.18 0.09 -0.02 -0.03 -0.01 11 1 -0.10 0.01 -0.16 0.10 -0.02 0.01 -0.01 0.00 -0.05 12 1 -0.10 -0.01 -0.16 0.10 0.02 0.01 0.01 -0.01 0.05 13 6 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.05 -0.01 0.03 14 1 -0.03 0.05 -0.05 0.06 -0.21 0.20 0.07 -0.40 0.13 15 1 0.08 -0.31 0.24 -0.10 0.39 -0.32 -0.04 0.51 -0.21 16 6 -0.02 0.00 -0.01 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 -0.03 -0.05 -0.05 0.06 0.21 0.20 -0.07 -0.40 -0.14 18 1 0.08 0.31 0.24 -0.10 -0.39 -0.32 0.04 0.51 0.21 19 6 0.09 0.00 0.06 0.03 0.00 0.03 0.00 0.00 0.00 20 1 -0.03 -0.01 0.02 0.02 0.00 0.02 0.00 0.02 0.00 21 1 0.08 0.01 0.09 0.03 0.00 0.03 0.00 -0.01 0.00 22 8 -0.09 0.02 -0.08 -0.04 0.01 -0.04 0.00 0.00 0.00 23 8 -0.09 -0.02 -0.08 -0.04 -0.01 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1302.8986 1310.9606 1360.9046 Red. masses -- 1.2653 1.9383 1.3196 Frc consts -- 1.2656 1.9627 1.4399 IR Inten -- 0.0064 5.1667 0.8515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.03 -0.02 2 6 0.00 0.00 0.00 0.04 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.04 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.03 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.10 -0.23 0.08 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.10 -0.23 -0.08 7 6 0.06 -0.06 0.05 0.02 -0.02 -0.01 0.00 0.00 0.00 8 1 -0.38 0.47 -0.23 -0.15 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.02 -0.01 0.00 0.00 0.00 10 1 0.38 0.47 0.23 -0.15 -0.08 -0.04 0.00 0.00 0.01 11 1 0.00 0.00 0.00 -0.02 -0.02 0.03 -0.16 0.01 -0.27 12 1 0.00 0.00 0.00 -0.02 0.02 0.03 0.16 0.01 0.27 13 6 0.00 0.00 0.00 -0.01 0.12 -0.08 0.02 -0.08 0.07 14 1 0.01 -0.02 0.00 0.09 -0.42 0.34 -0.06 0.37 -0.28 15 1 -0.01 0.03 -0.02 0.07 -0.22 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 0.00 -0.01 -0.12 -0.08 -0.02 -0.08 -0.07 17 1 -0.01 -0.02 0.00 0.09 0.42 0.34 0.06 0.37 0.28 18 1 0.01 0.03 0.02 0.08 0.22 0.17 0.08 0.24 0.18 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 22 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1394.7294 1447.7591 1456.6674 Red. masses -- 1.5802 2.5163 1.3340 Frc consts -- 1.8111 3.1075 1.6677 IR Inten -- 2.6610 75.9026 3.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.03 0.05 -0.09 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.03 -0.05 -0.09 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 5 1 -0.21 0.39 -0.16 -0.03 0.05 0.01 0.00 -0.01 0.01 6 1 0.20 0.39 0.16 -0.03 -0.05 0.01 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.06 0.20 -0.01 0.04 -0.03 0.03 8 1 0.01 0.00 -0.01 0.37 -0.15 0.16 -0.10 0.14 -0.05 9 6 0.00 0.00 0.00 -0.06 -0.20 -0.01 -0.04 -0.03 -0.03 10 1 -0.01 0.00 0.01 0.37 0.15 0.16 0.10 0.14 0.05 11 1 0.21 0.05 0.30 0.07 -0.03 0.31 -0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.07 0.03 0.31 0.01 0.00 0.00 13 6 0.03 -0.04 0.09 0.00 0.07 0.00 0.00 0.01 0.00 14 1 0.00 0.22 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 15 1 -0.07 0.14 -0.10 0.02 -0.24 0.17 -0.02 -0.02 -0.01 16 6 -0.03 -0.04 -0.09 0.00 -0.07 0.00 0.00 0.01 0.00 17 1 0.00 0.22 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 18 1 0.07 0.14 0.10 0.02 0.24 0.17 0.02 -0.02 0.01 19 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 20 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 21 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 23 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1475.1562 1503.9057 1524.8269 Red. masses -- 1.9646 1.0957 1.1683 Frc consts -- 2.5189 1.4602 1.6005 IR Inten -- 21.4459 1.2713 5.8945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.03 0.02 -0.01 0.01 0.01 -0.02 0.01 2 6 0.09 0.00 0.11 -0.01 0.01 0.00 -0.01 0.01 -0.01 3 6 0.09 0.00 0.11 0.01 0.01 0.00 -0.01 -0.01 -0.01 4 6 -0.02 0.12 -0.03 -0.02 -0.01 -0.01 0.01 0.02 0.01 5 1 -0.20 0.24 -0.18 -0.01 0.06 -0.01 -0.01 0.01 -0.01 6 1 -0.20 -0.24 -0.18 0.01 0.06 0.01 -0.01 -0.01 -0.01 7 6 -0.02 0.09 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 8 1 0.13 -0.05 0.07 -0.01 0.01 0.00 -0.05 0.02 -0.03 9 6 -0.02 -0.09 0.00 0.00 0.00 0.00 0.01 0.04 0.01 10 1 0.13 0.05 0.07 0.01 0.01 0.00 -0.05 -0.02 -0.03 11 1 -0.31 0.00 -0.40 -0.01 0.01 -0.02 0.01 -0.01 0.04 12 1 -0.31 0.00 -0.40 0.01 0.01 0.02 0.01 0.01 0.04 13 6 -0.01 -0.02 -0.01 -0.01 -0.04 -0.03 0.01 0.04 0.05 14 1 0.00 0.07 -0.18 -0.23 0.26 0.37 0.23 -0.25 -0.36 15 1 -0.07 0.02 -0.10 0.36 0.25 0.20 -0.36 -0.25 -0.20 16 6 -0.01 0.02 -0.01 0.01 -0.04 0.03 0.01 -0.04 0.05 17 1 0.00 -0.07 -0.18 0.23 0.26 -0.37 0.23 0.25 -0.36 18 1 -0.07 -0.02 -0.10 -0.36 0.25 -0.21 -0.36 0.25 -0.20 19 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 20 1 0.02 0.00 0.00 0.00 0.03 0.00 0.08 0.00 0.02 21 1 -0.01 0.00 0.01 0.00 0.04 0.00 0.01 0.00 0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1554.5392 1568.2287 1595.2829 Red. masses -- 4.1178 1.0961 3.7620 Frc consts -- 5.8629 1.5883 5.6409 IR Inten -- 9.2048 6.3262 1.9257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.28 -0.07 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.07 -0.10 0.07 0.00 0.00 0.00 -0.15 0.09 -0.17 3 6 0.07 0.10 0.07 0.00 0.00 0.00 0.15 0.09 0.17 4 6 -0.09 -0.28 -0.07 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.19 -0.26 0.12 0.00 -0.01 0.00 -0.09 0.45 -0.04 6 1 0.19 0.26 0.12 0.00 0.01 0.00 0.09 0.45 0.04 7 6 -0.01 0.17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.13 -0.07 0.18 0.00 0.00 0.01 0.02 0.00 -0.01 9 6 -0.01 -0.17 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.13 0.07 0.18 0.00 0.00 0.01 -0.02 0.00 0.01 11 1 0.07 0.11 0.01 0.00 0.00 0.00 -0.14 0.11 -0.25 12 1 0.07 -0.11 0.01 0.00 0.00 0.00 0.14 0.11 0.25 13 6 0.00 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 14 1 0.09 0.00 -0.30 -0.03 0.04 0.03 0.04 -0.01 -0.21 15 1 -0.20 -0.02 -0.18 0.04 0.03 0.03 -0.10 -0.06 -0.08 16 6 0.00 0.03 0.02 0.00 0.01 0.00 0.02 0.00 0.03 17 1 0.09 0.00 -0.30 -0.03 -0.04 0.03 -0.04 -0.01 0.21 18 1 -0.20 0.02 -0.18 0.04 -0.03 0.03 0.10 -0.06 0.08 19 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.70 0.00 0.12 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3005.3092 3017.0503 3035.0014 Red. masses -- 1.0556 1.0723 1.0685 Frc consts -- 5.6172 5.7510 5.7988 IR Inten -- 111.2674 20.9256 71.2484 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.03 -0.02 -0.04 -0.02 0.03 0.04 14 1 -0.03 -0.01 -0.01 0.14 0.05 0.03 -0.21 -0.08 -0.05 15 1 0.01 0.00 -0.01 -0.46 0.22 0.47 0.45 -0.21 -0.45 16 6 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.02 -0.03 0.04 17 1 -0.03 0.01 -0.01 -0.15 0.05 -0.03 -0.21 0.08 -0.05 18 1 0.01 0.00 -0.01 0.46 0.22 -0.47 0.44 0.21 -0.45 19 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 -0.05 21 1 0.52 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3047.4466 3067.1808 3085.0662 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0986 6.0510 6.1397 IR Inten -- 78.5011 6.6671 35.1004 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.01 0.00 14 1 0.04 0.02 0.01 0.62 0.24 0.18 0.60 0.24 0.18 15 1 -0.01 0.00 0.01 0.08 -0.05 -0.10 0.14 -0.08 -0.16 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.01 0.00 17 1 0.04 -0.02 0.01 -0.62 0.24 -0.18 0.60 -0.24 0.18 18 1 -0.01 0.00 0.01 -0.08 -0.05 0.10 0.14 0.08 -0.16 19 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.09 0.00 -0.51 0.00 0.00 0.00 -0.01 0.00 0.06 21 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.03 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3152.0613 3157.4446 3170.3748 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3646 4.7009 44.0648 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.24 -0.24 -0.34 0.15 0.15 0.21 0.26 0.25 0.37 6 1 0.24 -0.24 0.34 0.15 -0.15 0.21 -0.26 0.25 -0.37 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.51 -0.05 0.07 0.63 -0.06 0.05 0.47 -0.04 12 1 -0.05 0.51 0.05 0.07 -0.63 -0.06 -0.05 0.47 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3184.5181 3285.0776 3302.0342 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5585 6.9291 7.0754 IR Inten -- 28.1387 0.0122 1.4073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 11 1 -0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.103801778.516631899.10655 X 0.99987 0.00000 0.01616 Y 0.00000 1.00000 0.00005 Z -0.01616 -0.00005 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91159 1.01475 0.95031 1 imaginary frequencies ignored. Zero-point vibrational energy 507722.7 (Joules/Mol) 121.34864 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.15 177.62 195.20 251.17 291.83 (Kelvin) 352.65 402.21 533.22 730.93 776.23 853.89 856.28 1018.32 1072.39 1121.26 1168.16 1197.57 1204.59 1225.50 1258.57 1326.37 1361.72 1381.20 1383.99 1446.49 1454.44 1466.90 1506.37 1536.43 1572.07 1593.45 1657.65 1695.65 1696.36 1729.12 1729.36 1767.24 1855.27 1874.58 1886.18 1958.04 2006.70 2083.00 2095.82 2122.42 2163.78 2193.88 2236.63 2256.33 2295.25 4323.96 4340.86 4366.68 4384.59 4412.98 4438.72 4535.11 4542.85 4561.46 4581.81 4726.49 4750.88 Zero-point correction= 0.193381 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158974 Sum of electronic and zero-point Energies= -500.313184 Sum of electronic and thermal Energies= -500.303864 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.700 94.019 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.506 Vibration 1 0.604 1.949 3.464 Vibration 2 0.610 1.929 3.046 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.536 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.754057D-73 -73.122596 -168.371000 Total V=0 0.670610D+16 15.826470 36.441794 Vib (Bot) 0.160016D-86 -86.795835 -199.854797 Vib (Bot) 1 0.206292D+01 0.314482 0.724122 Vib (Bot) 2 0.165405D+01 0.218548 0.503225 Vib (Bot) 3 0.150046D+01 0.176225 0.405774 Vib (Bot) 4 0.115268D+01 0.061709 0.142090 Vib (Bot) 5 0.981972D+00 -0.007901 -0.018193 Vib (Bot) 6 0.798103D+00 -0.097941 -0.225517 Vib (Bot) 7 0.687922D+00 -0.162461 -0.374080 Vib (Bot) 8 0.491044D+00 -0.308880 -0.711222 Vib (Bot) 9 0.321204D+00 -0.493219 -1.135679 Vib (Bot) 10 0.293801D+00 -0.531947 -1.224852 Vib (Bot) 11 0.253285D+00 -0.596391 -1.373241 Vib (Bot) 12 0.252147D+00 -0.598346 -1.377743 Vib (V=0) 0.142308D+03 2.153231 4.957997 Vib (V=0) 1 0.262265D+01 0.418740 0.964184 Vib (V=0) 2 0.222797D+01 0.347909 0.801090 Vib (V=0) 3 0.208158D+01 0.318393 0.733126 Vib (V=0) 4 0.175645D+01 0.244636 0.563296 Vib (V=0) 5 0.160194D+01 0.204646 0.471215 Vib (V=0) 6 0.144179D+01 0.158902 0.365886 Vib (V=0) 7 0.135043D+01 0.130473 0.300425 Vib (V=0) 8 0.120080D+01 0.079472 0.182990 Vib (V=0) 9 0.109428D+01 0.039130 0.090099 Vib (V=0) 10 0.107993D+01 0.033396 0.076896 Vib (V=0) 11 0.106049D+01 0.025508 0.058734 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639234D+06 5.805660 13.368026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007746 0.000001628 -0.000003974 2 6 0.000008318 -0.000001200 0.000001414 3 6 -0.000005670 -0.000006871 -0.000002576 4 6 0.000007074 0.000002364 0.000007844 5 1 0.000000705 0.000000520 -0.000000268 6 1 0.000001132 -0.000000001 -0.000001096 7 6 -0.000014568 -0.000005160 0.000001112 8 1 0.000000049 -0.000001432 -0.000001246 9 6 0.000006378 0.000002884 -0.000003584 10 1 -0.000001699 -0.000001192 0.000001640 11 1 0.000002378 -0.000000479 -0.000002398 12 1 -0.000002639 -0.000000298 -0.000001671 13 6 0.000000006 0.000001754 -0.000003470 14 1 0.000000812 0.000001499 0.000005622 15 1 -0.000002562 0.000000873 -0.000000577 16 6 -0.000001246 0.000000393 0.000005770 17 1 -0.000001274 -0.000001796 -0.000002687 18 1 0.000002277 -0.000000394 0.000002073 19 6 0.000002660 0.000002501 -0.000001503 20 1 0.000001487 0.000000934 -0.000002992 21 1 -0.000000526 0.000001100 -0.000000922 22 8 0.000000995 0.000003717 0.000005252 23 8 0.000003659 -0.000001344 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014568 RMS 0.000003604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007500 RMS 0.000001408 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03205 0.00087 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01683 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12332 0.12572 0.15395 0.16266 Eigenvalues --- 0.18243 0.18669 0.23210 0.24160 0.26765 Eigenvalues --- 0.27518 0.29607 0.29933 0.30741 0.32055 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41086 0.41556 0.43793 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56525 0.56515 -0.16927 0.16925 0.14473 D67 D56 D54 R13 D3 1 -0.14469 -0.11800 0.11795 -0.11512 -0.11066 Angle between quadratic step and forces= 74.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017471 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R2 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 4.36819 0.00000 0.00000 0.00032 0.00032 4.36851 R5 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.62094 -0.00001 0.00000 -0.00002 -0.00002 2.62092 R8 4.36882 0.00000 0.00000 -0.00029 -0.00029 4.36853 R9 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R12 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R13 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R14 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R15 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R16 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 R17 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R18 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R19 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R20 4.42936 0.00000 0.00000 0.00131 0.00131 4.43067 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R23 4.43010 0.00000 0.00000 0.00057 0.00057 4.43067 R24 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07684 R25 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R26 2.69257 0.00000 0.00000 -0.00001 -0.00001 2.69256 R27 2.69254 0.00000 0.00000 0.00002 0.00002 2.69256 A1 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A2 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A3 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A4 1.72890 0.00000 0.00000 -0.00007 -0.00007 1.72884 A5 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 A6 2.09799 0.00000 0.00000 0.00007 0.00007 2.09806 A7 1.73971 0.00000 0.00000 0.00006 0.00006 1.73977 A8 1.63588 0.00000 0.00000 -0.00012 -0.00012 1.63576 A9 2.01690 0.00000 0.00000 0.00002 0.00002 2.01692 A10 1.72881 0.00000 0.00000 0.00002 0.00002 1.72883 A11 2.08015 0.00000 0.00000 0.00001 0.00001 2.08015 A12 2.09811 0.00000 0.00000 -0.00005 -0.00005 2.09806 A13 1.73990 0.00000 0.00000 -0.00013 -0.00013 1.73978 A14 1.63557 0.00000 0.00000 0.00018 0.00018 1.63575 A15 2.01691 0.00000 0.00000 0.00001 0.00001 2.01693 A16 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A17 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A18 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A19 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54412 A20 1.86451 0.00000 0.00000 -0.00003 -0.00003 1.86448 A21 1.86388 0.00000 0.00000 0.00004 0.00004 1.86392 A22 2.21607 0.00000 0.00000 0.00004 0.00004 2.21611 A23 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A24 1.90215 0.00000 0.00000 -0.00001 -0.00001 1.90213 A25 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A26 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54412 A27 1.86397 0.00000 0.00000 -0.00004 -0.00004 1.86392 A28 2.21613 0.00000 0.00000 -0.00002 -0.00002 2.21611 A29 1.90211 0.00000 0.00000 0.00003 0.00003 1.90214 A30 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A31 1.91043 0.00000 0.00000 0.00007 0.00007 1.91049 A32 1.87882 0.00000 0.00000 -0.00007 -0.00007 1.87875 A33 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A34 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A35 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94953 A36 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A37 2.15505 0.00000 0.00000 -0.00012 -0.00012 2.15493 A38 1.96743 0.00000 0.00000 -0.00002 -0.00002 1.96740 A39 1.91055 0.00000 0.00000 -0.00005 -0.00005 1.91049 A40 1.87868 0.00000 0.00000 0.00006 0.00006 1.87875 A41 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A42 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A43 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A44 2.15466 0.00000 0.00000 0.00026 0.00026 2.15493 A45 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A46 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A47 1.91813 0.00000 0.00000 0.00000 0.00000 1.91812 A48 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A49 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A50 1.87362 0.00000 0.00000 0.00002 0.00002 1.87364 A51 1.05864 0.00000 0.00000 -0.00024 -0.00024 1.05840 A52 1.82271 0.00000 0.00000 -0.00006 -0.00006 1.82265 A53 1.82296 0.00000 0.00000 -0.00031 -0.00031 1.82265 A54 1.86596 0.00000 0.00000 0.00001 0.00001 1.86597 A55 1.86595 0.00000 0.00000 0.00002 0.00002 1.86597 D1 -1.13778 0.00000 0.00000 0.00009 0.00009 -1.13769 D2 -2.99659 0.00000 0.00000 0.00007 0.00007 -2.99651 D3 0.60286 0.00000 0.00000 -0.00008 -0.00008 0.60278 D4 1.76252 0.00000 0.00000 0.00005 0.00005 1.76256 D5 -0.09629 0.00000 0.00000 0.00002 0.00002 -0.09627 D6 -2.78003 0.00000 0.00000 -0.00013 -0.00013 -2.78016 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.90149 0.00000 0.00000 -0.00011 -0.00011 2.90138 D9 -2.90139 0.00000 0.00000 0.00001 0.00001 -2.90138 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -1.25418 0.00000 0.00000 -0.00005 -0.00005 -1.25424 D12 0.98599 0.00000 0.00000 -0.00004 -0.00004 0.98595 D13 3.01940 0.00000 0.00000 -0.00005 -0.00005 3.01935 D14 0.87300 0.00000 0.00000 -0.00009 -0.00009 0.87291 D15 3.11317 0.00000 0.00000 -0.00007 -0.00007 3.11309 D16 -1.13661 0.00000 0.00000 -0.00008 -0.00008 -1.13669 D17 2.91025 0.00000 0.00000 -0.00008 -0.00008 2.91017 D18 -1.13276 0.00000 0.00000 -0.00007 -0.00007 -1.13283 D19 0.90065 0.00000 0.00000 -0.00008 -0.00008 0.90057 D20 -0.57131 0.00000 0.00000 0.00033 0.00033 -0.57097 D21 -2.75249 0.00000 0.00000 0.00037 0.00037 -2.75212 D22 1.53383 0.00000 0.00000 0.00038 0.00038 1.53420 D23 1.22183 0.00000 0.00000 0.00019 0.00019 1.22202 D24 -0.95935 0.00000 0.00000 0.00022 0.00022 -0.95912 D25 -2.95622 0.00000 0.00000 0.00023 0.00023 -2.95598 D26 3.01231 0.00000 0.00000 0.00020 0.00020 3.01251 D27 0.83113 0.00000 0.00000 0.00023 0.00023 0.83136 D28 -1.16574 0.00000 0.00000 0.00024 0.00024 -1.16550 D29 1.13755 0.00000 0.00000 0.00013 0.00013 1.13768 D30 -1.76277 0.00000 0.00000 0.00020 0.00020 -1.76257 D31 2.99652 0.00000 0.00000 0.00000 0.00000 2.99651 D32 0.09620 0.00000 0.00000 0.00006 0.00006 0.09626 D33 -0.60270 0.00000 0.00000 -0.00007 -0.00007 -0.60277 D34 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D35 -0.98587 0.00000 0.00000 -0.00007 -0.00007 -0.98594 D36 1.25433 0.00000 0.00000 -0.00009 -0.00009 1.25424 D37 -3.01925 0.00000 0.00000 -0.00009 -0.00009 -3.01934 D38 -3.11304 0.00000 0.00000 -0.00004 -0.00004 -3.11309 D39 -0.87284 0.00000 0.00000 -0.00006 -0.00006 -0.87291 D40 1.13676 0.00000 0.00000 -0.00007 -0.00007 1.13669 D41 1.13291 0.00000 0.00000 -0.00008 -0.00008 1.13283 D42 -2.91008 0.00000 0.00000 -0.00010 -0.00010 -2.91017 D43 -0.90047 0.00000 0.00000 -0.00010 -0.00010 -0.90057 D44 2.75174 0.00000 0.00000 0.00037 0.00037 2.75211 D45 -1.53459 0.00000 0.00000 0.00038 0.00038 -1.53422 D46 0.57063 0.00000 0.00000 0.00033 0.00033 0.57096 D47 0.95887 0.00000 0.00000 0.00025 0.00025 0.95912 D48 2.95572 0.00000 0.00000 0.00026 0.00026 2.95598 D49 -1.22224 0.00000 0.00000 0.00021 0.00021 -1.22203 D50 -0.83167 0.00000 0.00000 0.00031 0.00031 -0.83137 D51 1.16518 0.00000 0.00000 0.00031 0.00031 1.16549 D52 -3.01277 0.00000 0.00000 0.00026 0.00026 -3.01251 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -1.76483 0.00000 0.00000 0.00003 0.00003 -1.76480 D55 2.00785 0.00000 0.00000 0.00001 0.00001 2.00785 D56 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76481 D57 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D58 -2.51044 0.00000 0.00000 -0.00008 -0.00008 -2.51052 D59 -2.00786 0.00000 0.00000 0.00000 0.00000 -2.00786 D60 2.51052 0.00000 0.00000 0.00000 0.00000 2.51053 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -1.90937 0.00000 0.00000 -0.00015 -0.00015 -1.90952 D63 2.69599 0.00000 0.00000 -0.00010 -0.00010 2.69588 D64 0.09886 0.00000 0.00000 -0.00017 -0.00017 0.09869 D65 1.90930 0.00000 0.00000 0.00022 0.00022 1.90952 D66 -0.09889 0.00000 0.00000 0.00020 0.00020 -0.09869 D67 -2.69608 0.00000 0.00000 0.00019 0.00019 -2.69589 D68 -1.77522 0.00000 0.00000 0.00047 0.00047 -1.77475 D69 2.48914 0.00000 0.00000 0.00052 0.00052 2.48966 D70 0.41619 0.00000 0.00000 0.00053 0.00053 0.41672 D71 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00001 D72 2.16021 0.00000 0.00000 -0.00050 -0.00050 2.15971 D73 -2.08800 0.00000 0.00000 -0.00050 -0.00050 -2.08850 D74 -2.15918 0.00000 0.00000 -0.00051 -0.00051 -2.15970 D75 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00001 D76 2.03557 0.00000 0.00000 -0.00058 -0.00058 2.03498 D77 2.08902 0.00000 0.00000 -0.00051 -0.00051 2.08851 D78 -2.03439 0.00000 0.00000 -0.00058 -0.00058 -2.03497 D79 0.00059 0.00000 0.00000 -0.00058 -0.00058 0.00001 D80 -0.45050 0.00000 0.00000 -0.00029 -0.00029 -0.45079 D81 1.27173 0.00000 0.00000 -0.00066 -0.00066 1.27107 D82 1.77457 0.00000 0.00000 0.00017 0.00017 1.77474 D83 -0.41696 0.00000 0.00000 0.00023 0.00023 -0.41673 D84 -2.48988 0.00000 0.00000 0.00021 0.00021 -2.48967 D85 0.45083 0.00000 0.00000 -0.00003 -0.00003 0.45080 D86 -1.27097 0.00000 0.00000 -0.00009 -0.00009 -1.27106 D87 2.59308 0.00000 0.00000 0.00016 0.00016 2.59323 D88 -2.59308 0.00000 0.00000 -0.00015 -0.00015 -2.59323 D89 0.48059 0.00000 0.00000 0.00016 0.00016 0.48076 D90 1.57762 0.00000 0.00000 -0.00014 -0.00014 1.57747 D91 -1.57762 0.00000 0.00000 0.00015 0.00015 -1.57747 D92 -0.48060 0.00000 0.00000 -0.00016 -0.00016 -0.48075 D93 -1.92735 0.00000 0.00000 -0.00030 -0.00030 -1.92766 D94 2.24169 0.00000 0.00000 -0.00030 -0.00030 2.24140 D95 0.15825 0.00000 0.00000 -0.00031 -0.00031 0.15795 D96 1.92737 0.00000 0.00000 0.00029 0.00029 1.92765 D97 -2.24167 0.00000 0.00000 0.00028 0.00028 -2.24140 D98 -0.15824 0.00000 0.00000 0.00029 0.00029 -0.15795 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-7.509299D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3115 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0884 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3119 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0884 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5149 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3897 -DE/DX = 0.0 ! ! R14 R(7,23) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R16 R(9,22) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,15) 1.098 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,20) 2.3439 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R22 R(16,18) 1.098 -DE/DX = 0.0 ! ! R23 R(17,20) 2.3443 -DE/DX = 0.0 ! ! R24 R(19,20) 1.099 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4248 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4248 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4433 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2754 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.8175 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.059 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1856 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2061 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6781 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7291 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.56 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.0537 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1835 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2128 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6892 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7114 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5606 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4445 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.8177 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2743 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4753 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8284 -DE/DX = 0.0 ! ! A21 A(2,7,23) 106.7925 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9713 -DE/DX = 0.0 ! ! A23 A(8,7,23) 114.4745 -DE/DX = 0.0 ! ! A24 A(9,7,23) 108.985 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.825 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4719 -DE/DX = 0.0 ! ! A27 A(3,9,22) 106.7975 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9747 -DE/DX = 0.0 ! ! A29 A(7,9,22) 108.9829 -DE/DX = 0.0 ! ! A30 A(10,9,22) 114.4749 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4594 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6483 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7233 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6845 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.7004 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.3048 -DE/DX = 0.0 ! ! A37 A(13,14,20) 123.4753 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7253 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4663 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6407 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6986 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.3038 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6856 -DE/DX = 0.0 ! ! A44 A(16,17,20) 123.4532 -DE/DX = 0.0 ! ! A45 A(20,19,21) 109.9884 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.9009 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.9005 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.8302 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.8305 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3504 -DE/DX = 0.0 ! ! A51 A(14,20,17) 60.6554 -DE/DX = 0.0 ! ! A52 A(14,20,19) 104.4334 -DE/DX = 0.0 ! ! A53 A(17,20,19) 104.4481 -DE/DX = 0.0 ! ! A54 A(9,22,19) 106.9116 -DE/DX = 0.0 ! ! A55 A(7,23,19) 106.9109 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1899 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6917 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.5413 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.9847 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5171 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.2841 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0021 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.2429 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.2376 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.8594 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.4928 -DE/DX = 0.0 ! ! D13 D(1,2,7,23) 172.9986 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.019 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3713 -DE/DX = 0.0 ! ! D16 D(12,2,7,23) -65.1229 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.7453 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9025 -DE/DX = 0.0 ! ! D19 D(16,2,7,23) 51.6033 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.7335 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.7059 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8819 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0059 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9664 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3787 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5926 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6202 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.792 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1766 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.9994 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6877 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5117 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.5321 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.2919 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.4863 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.8677 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) -172.9904 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.3643 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.0103 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) 65.1316 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.911 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.735 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) -51.5932 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.6629 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9257 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6949 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9391 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3505 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0289 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6513 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7602 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.6193 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0019 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1176 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) 115.0411 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1194 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0038 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) -143.8375 -DE/DX = 0.0 ! ! D59 D(23,7,9,3) -115.0419 -DE/DX = 0.0 ! ! D60 D(23,7,9,10) 143.8424 -DE/DX = 0.0 ! ! D61 D(23,7,9,22) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,23,19) -109.3988 -DE/DX = 0.0 ! ! D63 D(8,7,23,19) 154.4687 -DE/DX = 0.0 ! ! D64 D(9,7,23,19) 5.6644 -DE/DX = 0.0 ! ! D65 D(3,9,22,19) 109.3947 -DE/DX = 0.0 ! ! D66 D(7,9,22,19) -5.6662 -DE/DX = 0.0 ! ! D67 D(10,9,22,19) -154.4741 -DE/DX = 0.0 ! ! D68 D(3,13,14,20) -101.7127 -DE/DX = 0.0 ! ! D69 D(15,13,14,20) 142.6174 -DE/DX = 0.0 ! ! D70 D(16,13,14,20) 23.8461 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0247 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7708 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6337 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7121 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.034 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.6295 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.692 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5619 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0337 -DE/DX = 0.0 ! ! D80 D(13,14,20,17) -25.8119 -DE/DX = 0.0 ! ! D81 D(13,14,20,19) 72.8649 -DE/DX = 0.0 ! ! D82 D(2,16,17,20) 101.6751 -DE/DX = 0.0 ! ! D83 D(13,16,17,20) -23.8901 -DE/DX = 0.0 ! ! D84 D(18,16,17,20) -142.6598 -DE/DX = 0.0 ! ! D85 D(16,17,20,14) 25.8305 -DE/DX = 0.0 ! ! D86 D(16,17,20,19) -72.8215 -DE/DX = 0.0 ! ! D87 D(21,19,20,14) 148.5723 -DE/DX = 0.0 ! ! D88 D(21,19,20,17) -148.5728 -DE/DX = 0.0 ! ! D89 D(22,19,20,14) 27.5358 -DE/DX = 0.0 ! ! D90 D(22,19,20,17) 90.3908 -DE/DX = 0.0 ! ! D91 D(23,19,20,14) -90.3912 -DE/DX = 0.0 ! ! D92 D(23,19,20,17) -27.5362 -DE/DX = 0.0 ! ! D93 D(20,19,22,9) -110.4291 -DE/DX = 0.0 ! ! D94 D(21,19,22,9) 128.4394 -DE/DX = 0.0 ! ! D95 D(23,19,22,9) 9.0672 -DE/DX = 0.0 ! ! D96 D(20,19,23,7) 110.4301 -DE/DX = 0.0 ! ! D97 D(21,19,23,7) -128.4384 -DE/DX = 0.0 ! ! 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IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 17 minutes 4.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 15:25:33 2017.