Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4804. 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 20-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS \Exo\TS B3Lyp2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70315 0.77029 1.43455 C -1.09399 1.35482 0.10116 C -1.09433 -1.35482 0.10087 C -0.70322 -0.77068 1.43434 H 0.28823 1.16006 1.74153 H -1.4219 1.14199 2.19456 H 0.28816 -1.16064 1.74105 H -1.42188 -1.14251 2.19438 C 0.62826 0.70058 -0.99612 H 0.36819 1.41682 -1.75216 C 0.62823 -0.70028 -0.99636 H 0.36793 -1.41629 -1.75254 H -0.93505 -2.42868 0.00788 H -0.93453 2.42867 0.00845 C -2.02349 -0.70297 -0.70266 H -2.6182 -1.24793 -1.42883 C -2.02334 0.70336 -0.7025 H -2.61793 1.24861 -1.42855 O 1.69736 1.165 -0.1985 C 2.36139 -0.00015 0.35906 H 3.40329 -0.00014 0.01198 H 2.2186 -0.00032 1.44729 O 1.69725 -1.16506 -0.19889 Add virtual bond connecting atoms C9 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1086 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1101 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1443 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1447 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,22) 2.2714 calculate D2E/DX2 analytically ! ! R15 R(7,22) 2.2714 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4009 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0853 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4063 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8075 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.9053 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.9307 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.5895 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.5656 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.765 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 97.2428 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.8023 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.1849 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.0253 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 95.6293 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.6852 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 97.2336 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 114.8022 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.1882 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.0315 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 95.6226 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.6861 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8078 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5899 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.5655 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.9042 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.9313 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.7648 calculate D2E/DX2 analytically ! ! A25 A(1,5,22) 122.991 calculate D2E/DX2 analytically ! ! A26 A(4,7,22) 122.9948 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 87.836 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 107.7683 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 102.6298 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 131.8455 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 111.207 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 109.2042 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 107.7662 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 87.826 calculate D2E/DX2 analytically ! ! A35 A(3,11,23) 102.6283 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 131.8484 calculate D2E/DX2 analytically ! ! A37 A(9,11,23) 109.2058 calculate D2E/DX2 analytically ! ! A38 A(12,11,23) 111.2103 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 121.1543 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 117.9436 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 120.148 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 117.9426 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 121.1544 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 120.1487 calculate D2E/DX2 analytically ! ! A45 A(9,19,20) 107.4025 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 108.2059 calculate D2E/DX2 analytically ! ! A47 A(19,20,22) 108.7409 calculate D2E/DX2 analytically ! ! A48 A(19,20,23) 106.673 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 115.8989 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 108.2056 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 108.7403 calculate D2E/DX2 analytically ! ! A52 A(5,22,7) 61.4408 calculate D2E/DX2 analytically ! ! A53 A(5,22,20) 103.8224 calculate D2E/DX2 analytically ! ! A54 A(7,22,20) 103.8204 calculate D2E/DX2 analytically ! ! A55 A(11,23,20) 107.402 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -67.2249 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.5678 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 33.6295 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 56.6932 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -45.6497 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 157.5476 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 171.5831 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.2401 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -87.5625 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0088 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.5304 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.268 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.5488 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0096 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.1919 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.2496 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.2112 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0097 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,22) -98.6401 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,22) 26.5595 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,22) 145.0996 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -163.2638 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 63.1906 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -52.0096 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -46.8428 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) 179.6116 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) 64.4114 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 75.2819 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -58.2638 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) -173.4639 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -35.2982 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 154.6382 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 66.4664 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -103.5973 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 169.2704 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) -0.7932 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 67.2266 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -56.6915 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -171.5809 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 169.5718 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 45.6538 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -69.2356 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -33.6151 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.5331 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 87.5774 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -63.191 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 163.2648 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,23) 52.0095 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) -179.6112 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 46.8447 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,23) -64.4106 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 58.2636 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -75.2806 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,23) 173.4641 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -154.6433 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 35.2914 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 103.6063 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -66.4589 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) 0.7989 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -169.2663 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,22) -26.5454 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,22) 98.654 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,22) -145.0855 calculate D2E/DX2 analytically ! ! D64 D(1,5,22,7) -29.1316 calculate D2E/DX2 analytically ! ! D65 D(1,5,22,20) 69.2732 calculate D2E/DX2 analytically ! ! D66 D(4,7,22,5) 29.1256 calculate D2E/DX2 analytically ! ! D67 D(4,7,22,20) -69.2826 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 103.5028 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,23) -110.7765 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -103.5181 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) -0.0152 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,23) 145.7055 calculate D2E/DX2 analytically ! ! D74 D(19,9,11,3) 110.7781 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,12) -145.7189 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,23) 0.0017 calculate D2E/DX2 analytically ! ! D77 D(2,9,19,20) 112.0877 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,20) -155.3081 calculate D2E/DX2 analytically ! ! D79 D(11,9,19,20) -2.0676 calculate D2E/DX2 analytically ! ! D80 D(3,11,23,20) -112.0881 calculate D2E/DX2 analytically ! ! D81 D(9,11,23,20) 2.0648 calculate D2E/DX2 analytically ! ! D82 D(12,11,23,20) 155.3185 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) 0.0017 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) 170.1692 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -170.1675 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D87 D(9,19,20,21) 119.4901 calculate D2E/DX2 analytically ! ! D88 D(9,19,20,22) -113.8451 calculate D2E/DX2 analytically ! ! D89 D(9,19,20,23) 3.2694 calculate D2E/DX2 analytically ! ! D90 D(19,20,22,5) 26.153 calculate D2E/DX2 analytically ! ! D91 D(19,20,22,7) 89.6351 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,5) 148.2596 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,7) -148.2583 calculate D2E/DX2 analytically ! ! D94 D(23,20,22,5) -89.6347 calculate D2E/DX2 analytically ! ! D95 D(23,20,22,7) -26.1526 calculate D2E/DX2 analytically ! ! D96 D(19,20,23,11) -3.2683 calculate D2E/DX2 analytically ! ! D97 D(21,20,23,11) -119.4893 calculate D2E/DX2 analytically ! ! D98 D(22,20,23,11) 113.8465 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 -0.703146 0.770288 1.434547 2 6 0 -1.093992 1.354820 0.101160 3 6 0 -1.094328 -1.354824 0.100872 4 6 0 -0.703223 -0.770680 1.434343 5 1 0 0.288227 1.160057 1.741526 6 1 0 -1.421898 1.141990 2.194559 7 1 0 0.288162 -1.160637 1.741052 8 1 0 -1.421884 -1.142509 2.194379 9 6 0 0.628264 0.700576 -0.996117 10 1 0 0.368194 1.416822 -1.752162 11 6 0 0.628227 -0.700277 -0.996356 12 1 0 0.367933 -1.416286 -1.752536 13 1 0 -0.935047 -2.428676 0.007882 14 1 0 -0.934527 2.428673 0.008447 15 6 0 -2.023490 -0.702974 -0.702658 16 1 0 -2.618199 -1.247932 -1.428829 17 6 0 -2.023339 0.703358 -0.702504 18 1 0 -2.617926 1.248612 -1.428548 19 8 0 1.697364 1.164997 -0.198503 20 6 0 2.361386 -0.000146 0.359060 21 1 0 3.403290 -0.000141 0.011982 22 1 0 2.218600 -0.000323 1.447294 23 8 0 1.697252 -1.165059 -0.198888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507435 0.000000 3 C 2.539254 2.709644 0.000000 4 C 1.540968 2.539257 1.507426 0.000000 5 H 1.108592 2.153895 3.305727 2.192049 0.000000 6 H 1.110128 2.129586 3.274890 2.180075 1.769207 7 H 2.192056 3.305619 2.153875 1.108594 2.320694 8 H 2.180074 3.275016 2.129587 1.110128 2.903681 9 C 2.772299 2.144346 2.897478 3.137609 2.796683 10 H 3.423579 2.361490 3.640704 4.010849 3.504023 11 C 3.137579 2.897241 2.144653 2.772366 3.327528 12 H 4.010712 3.640390 2.361590 3.423504 4.341931 13 H 3.510345 3.787982 1.089576 2.199428 4.169044 14 H 2.199441 1.089580 3.787998 3.510348 2.471452 15 C 2.912294 2.396791 1.390651 2.512859 3.845641 16 H 3.992438 3.382069 2.161850 3.477450 4.929186 17 C 2.512842 1.390670 2.396787 2.912320 3.394878 18 H 3.477426 2.161865 3.382064 3.992464 4.301504 19 O 2.930033 2.813805 3.772621 3.489391 2.397791 20 C 3.337903 3.720495 3.720722 3.337931 2.748685 21 H 4.413623 4.697810 4.698046 4.413648 3.747132 22 H 3.021689 3.823840 3.824005 3.021699 2.271430 23 O 3.489354 3.772381 2.814034 2.930061 3.340168 6 7 8 9 10 6 H 0.000000 7 H 2.903802 0.000000 8 H 2.284499 1.769206 0.000000 9 C 3.818170 3.327443 4.216555 0.000000 10 H 4.342415 4.341917 5.032866 1.073429 0.000000 11 C 4.216503 2.796601 3.818287 1.400853 2.262956 12 H 5.032676 3.503837 4.342411 2.262973 2.833108 13 H 4.215239 2.471445 2.583022 3.639255 4.425387 14 H 2.583054 4.168937 4.215348 2.537279 2.412606 15 C 3.487072 3.394836 2.991311 3.014609 3.363799 16 H 4.502422 4.301477 3.817056 3.810964 4.015470 17 C 2.991171 3.845579 3.487249 2.667811 2.707442 18 H 3.816904 4.929117 4.502619 3.320405 3.008311 19 O 3.931548 3.340104 4.558528 1.412392 2.060089 20 C 4.357381 2.748618 4.357353 2.308945 3.230769 21 H 5.417614 3.747060 5.417579 3.034475 3.785736 22 H 3.887996 2.271390 3.887911 2.998447 3.958386 23 O 4.558526 2.397691 3.931570 2.293230 3.293200 11 12 13 14 15 11 C 0.000000 12 H 1.073420 0.000000 13 H 2.537653 2.412833 0.000000 14 H 3.638977 4.425062 4.857349 0.000000 15 C 2.667933 2.707390 2.160468 3.390977 0.000000 16 H 3.320578 3.008341 2.508246 4.291613 1.085349 17 C 3.014522 3.363575 3.390968 2.160480 1.406332 18 H 3.810836 4.015221 4.291603 2.508253 2.165400 19 O 2.293223 3.293240 4.459447 2.926868 4.193834 20 C 2.308934 3.230812 4.109447 4.109152 4.565999 21 H 3.034454 3.785813 4.971817 4.971499 5.518571 22 H 2.998441 3.958387 4.232528 4.232318 4.807425 23 O 1.412371 2.060103 2.927197 4.459166 3.783018 16 17 18 19 20 16 H 0.000000 17 C 2.165396 0.000000 18 H 2.496544 1.085346 0.000000 19 O 5.095097 3.782956 4.487954 0.000000 20 C 5.435971 4.565923 5.435852 1.452364 0.000000 21 H 6.315952 5.518487 6.315818 2.076544 1.098193 22 H 5.763960 4.807374 5.763878 2.082860 1.097561 23 O 4.488066 4.193734 5.094961 2.330056 1.452378 21 22 23 21 H 0.000000 22 H 1.861078 0.000000 23 O 2.076551 2.082866 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 -0.703146 0.770288 1.434547 2 6 0 -1.093992 1.354820 0.101160 3 6 0 -1.094328 -1.354824 0.100872 4 6 0 -0.703223 -0.770680 1.434343 5 1 0 0.288227 1.160057 1.741526 6 1 0 -1.421898 1.141990 2.194559 7 1 0 0.288162 -1.160637 1.741052 8 1 0 -1.421884 -1.142509 2.194379 9 6 0 0.628264 0.700576 -0.996117 10 1 0 0.368194 1.416822 -1.752162 11 6 0 0.628227 -0.700277 -0.996356 12 1 0 0.367933 -1.416286 -1.752536 13 1 0 -0.935047 -2.428676 0.007882 14 1 0 -0.934527 2.428673 0.008447 15 6 0 -2.023490 -0.702974 -0.702658 16 1 0 -2.618199 -1.247932 -1.428829 17 6 0 -2.023339 0.703358 -0.702504 18 1 0 -2.617926 1.248612 -1.428548 19 8 0 1.697364 1.164997 -0.198503 20 6 0 2.361386 -0.000146 0.359060 21 1 0 3.403290 -0.000141 0.011982 22 1 0 2.218600 -0.000323 1.447294 23 8 0 1.697252 -1.165059 -0.198888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000190 1.0978053 1.0231869 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.328753736758 1.455633177225 2.710900954753 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.328753736758 1.455633177225 2.710900954753 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.328753736758 1.455633177225 2.710900954753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.328753736758 1.455633177225 2.710900954753 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.067345791701 2.560238469620 0.191164695603 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.067345791701 2.560238469620 0.191164695603 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.067345791701 2.560238469620 0.191164695603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.067345791701 2.560238469620 0.191164695603 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067980022051 -2.560246608086 0.190620454476 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.067980022051 -2.560246608086 0.190620454476 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.067980022051 -2.560246608086 0.190620454476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067980022051 -2.560246608086 0.190620454476 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.328898837555 -1.456374322336 2.710515450622 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.328898837555 -1.456374322336 2.710515450622 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.328898837555 -1.456374322336 2.710515450622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.328898837555 -1.456374322336 2.710515450622 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.544669625552 2.192190104872 3.291007193300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.544669625552 2.192190104872 3.291007193300 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.686998272664 2.158047969914 4.147115492459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.686998272664 2.158047969914 4.147115492459 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.544547407973 -2.193285993376 3.290111463113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.544547407973 -2.193285993376 3.290111463113 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.686971211464 -2.159029490933 4.146775341755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.686971211464 -2.159029490933 4.146775341755 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.187246552290 1.323896941664 -1.882388326312 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.187246552290 1.323896941664 -1.882388326312 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.187246552290 1.323896941664 -1.882388326312 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.187246552290 1.323896941664 -1.882388326312 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.695785287218 2.677405656561 -3.311106320449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.695785287218 2.677405656561 -3.311106320449 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.187177003430 -1.323331580777 -1.882839970857 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 1.187177003430 -1.323331580777 -1.882839970857 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 1.187177003430 -1.323331580777 -1.882839970857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.187177003430 -1.323331580777 -1.882839970857 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.695292819026 -2.676392568396 -3.311813078023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.695292819026 -2.676392568396 -3.311813078023 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.766982269476 -4.589532753153 0.014894821379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.766982269476 -4.589532753153 0.014894821379 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.766000898323 4.589526588831 0.015962516644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.766000898323 4.589526588831 0.015962516644 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.823841907773 -1.328428874446 -1.327831185081 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.823841907773 -1.328428874446 -1.327831185081 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.823841907773 -1.328428874446 -1.327831185081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.823841907773 -1.328428874446 -1.327831185081 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -4.947678902207 -2.358250405876 -2.700095500725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -4.947678902207 -2.358250405876 -2.700095500725 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.823556931584 1.329153457507 -1.327540167257 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.823556931584 1.329153457507 -1.327540167257 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.823556931584 1.329153457507 -1.327540167257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.823556931584 1.329153457507 -1.327540167257 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -4.947163668165 2.359534032895 -2.699564487682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -4.947163668165 2.359534032895 -2.699564487682 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.207552637960 2.201525725168 -0.375116306556 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.207552637960 2.201525725168 -0.375116306556 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.207552637960 2.201525725168 -0.375116306556 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.207552637960 2.201525725168 -0.375116306556 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 4.462372672751 -0.000275274619 0.678525065274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 4.462372672751 -0.000275274619 0.678525065274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 4.462372672751 -0.000275274619 0.678525065274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 4.462372672751 -0.000275274619 0.678525065274 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 6.431285889508 -0.000265550047 0.022642698524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 6.431285889508 -0.000265550047 0.022642698524 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 4.192546237188 -0.000609793960 2.734989293769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 4.192546237188 -0.000609793960 2.734989293769 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.207341605732 -2.201641989148 -0.375843851117 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.207341605732 -2.201641989148 -0.375843851117 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.207341605732 -2.201641989148 -0.375843851117 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.207341605732 -2.201641989148 -0.375843851117 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4908225307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481858925 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.73D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-02 2.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.44D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-07 6.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-10 2.48D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-13 5.82D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-15 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49324 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91399 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02675 Alpha virt. eigenvalues -- 1.03800 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23677 1.28180 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37962 1.42828 1.44449 1.45104 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64708 1.66557 1.71387 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99396 Alpha virt. eigenvalues -- 2.00535 2.02756 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12863 2.15874 2.16382 2.21803 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40984 2.41151 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48410 2.52545 2.54763 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67332 2.69128 2.69857 2.70414 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84919 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14239 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37383 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 2 2S -0.00009 0.00000 -0.00010 -0.00016 0.00035 3 2PX -0.00004 0.00003 -0.00009 -0.00013 0.00014 4 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 5 2PZ 0.00002 -0.00005 0.00002 0.00021 -0.00029 6 3S 0.00075 -0.00005 0.00078 -0.00016 -0.00023 7 3PX 0.00011 0.00006 0.00010 0.00062 -0.00159 8 3PY -0.00025 0.00030 -0.00001 -0.00021 0.00098 9 3PZ -0.00043 0.00042 -0.00057 -0.00027 0.00039 10 4XX -0.00004 0.00003 -0.00006 -0.00007 0.00011 11 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 12 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 13 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 14 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 15 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00007 -0.00014 0.00018 -0.00047 0.00108 18 2PX 0.00000 0.00005 0.00003 -0.00004 -0.00002 19 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 21 3S -0.00078 0.00117 -0.00118 0.00189 -0.00514 22 3PX -0.00004 -0.00026 -0.00025 0.00103 -0.00110 23 3PY 0.00037 -0.00053 0.00082 -0.00045 0.00183 24 3PZ -0.00009 -0.00034 -0.00040 -0.00009 0.00005 25 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 28 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 29 4XZ -0.00002 0.00001 -0.00004 -0.00010 0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00000 0.00018 -0.00046 -0.00109 33 2PX 0.00005 0.00003 0.00003 -0.00004 0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00139 -0.00021 -0.00117 0.00186 0.00515 37 3PX -0.00021 -0.00014 -0.00025 0.00102 0.00111 38 3PY 0.00064 -0.00011 -0.00082 0.00044 0.00184 39 3PZ -0.00027 -0.00023 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 44 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 47 2S 0.00004 -0.00008 -0.00010 -0.00016 -0.00035 48 2PX 0.00005 -0.00002 -0.00009 -0.00013 -0.00014 49 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 50 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 51 3S -0.00037 0.00066 0.00078 -0.00016 0.00023 52 3PX 0.00001 0.00012 0.00010 0.00061 0.00159 53 3PY -0.00038 0.00009 0.00001 0.00020 0.00098 54 3PZ 0.00056 -0.00022 -0.00057 -0.00026 -0.00039 55 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 56 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 58 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 59 4XZ -0.00003 0.00000 0.00003 -0.00001 0.00000 60 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 61 5 H 1S -0.00007 0.00009 -0.00008 -0.00003 0.00016 62 2S 0.00009 -0.00047 0.00006 -0.00040 0.00042 63 6 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 64 2S 0.00013 -0.00014 0.00017 0.00052 -0.00087 65 7 H 1S 0.00011 -0.00003 -0.00008 -0.00003 -0.00016 66 2S -0.00046 -0.00012 0.00006 -0.00040 -0.00043 67 8 H 1S -0.00004 -0.00001 0.00002 0.00005 0.00012 68 2S -0.00018 0.00006 0.00017 0.00052 0.00088 69 9 C 1S 0.00000 0.00001 -0.00014 0.70450 -0.70004 70 2S 0.00002 0.00027 -0.00042 0.03483 -0.03580 71 2PX -0.00009 0.00024 0.00001 0.00033 -0.00027 72 2PY -0.00002 0.00015 0.00013 0.00018 0.00017 73 2PZ -0.00006 0.00018 0.00001 0.00059 -0.00072 74 3S 0.00062 -0.00207 0.00097 -0.00803 0.02199 75 3PX 0.00058 -0.00088 0.00065 0.00011 0.00052 76 3PY 0.00015 -0.00070 -0.00051 -0.00064 -0.00572 77 3PZ 0.00053 -0.00073 0.00075 -0.00114 0.00434 78 4XX -0.00006 0.00013 0.00006 -0.00638 0.00604 79 4YY -0.00012 0.00007 -0.00004 -0.00640 0.00569 80 4ZZ -0.00004 0.00006 -0.00005 -0.00633 0.00594 81 4XY 0.00000 0.00009 -0.00004 0.00008 0.00006 82 4XZ -0.00004 0.00008 0.00016 0.00016 -0.00012 83 4YZ 0.00001 0.00008 0.00000 -0.00011 0.00002 84 10 H 1S 0.00002 0.00013 0.00006 -0.00022 0.00016 85 2S 0.00007 0.00009 0.00033 0.00146 -0.00017 86 11 C 1S 0.00001 0.00000 -0.00014 0.69966 0.70487 87 2S 0.00023 0.00013 -0.00042 0.03458 0.03604 88 2PX 0.00026 0.00001 0.00001 0.00033 0.00027 89 2PY -0.00014 -0.00005 -0.00013 -0.00018 0.00017 90 2PZ 0.00019 0.00002 0.00001 0.00059 0.00072 91 3S -0.00214 -0.00031 0.00097 -0.00787 -0.02204 92 3PX -0.00104 0.00016 0.00065 0.00011 -0.00052 93 3PY 0.00070 0.00016 0.00051 0.00068 -0.00572 94 3PZ -0.00089 0.00017 0.00076 -0.00111 -0.00434 95 4XX 0.00014 0.00000 0.00006 -0.00634 -0.00609 96 4YY 0.00012 -0.00007 -0.00004 -0.00636 -0.00574 97 4ZZ 0.00007 -0.00001 -0.00005 -0.00629 -0.00598 98 4XY -0.00008 -0.00004 0.00004 -0.00008 0.00006 99 4XZ 0.00009 0.00000 0.00016 0.00016 0.00012 100 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 101 12 H 1S 0.00010 0.00008 0.00006 -0.00022 -0.00016 102 2S 0.00005 0.00010 0.00033 0.00145 0.00018 103 13 H 1S 0.00002 0.00001 -0.00001 -0.00009 -0.00010 104 2S 0.00013 -0.00002 -0.00027 -0.00006 0.00003 105 14 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 106 2S -0.00007 0.00011 -0.00027 -0.00006 -0.00003 107 15 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 108 2S 0.00013 0.00000 -0.00008 -0.00017 -0.00011 109 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 110 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 111 2PZ -0.00002 -0.00001 0.00001 0.00001 -0.00003 112 3S -0.00142 0.00015 0.00029 0.00047 -0.00133 113 3PX -0.00059 0.00011 0.00030 0.00004 -0.00070 114 3PY -0.00009 0.00022 0.00026 -0.00012 -0.00044 115 3PZ -0.00036 0.00011 0.00022 -0.00007 -0.00075 116 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 117 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 118 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 119 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 120 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 121 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 122 16 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 123 2S -0.00011 0.00007 0.00014 -0.00020 -0.00037 124 17 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 125 2S -0.00006 0.00012 -0.00008 -0.00018 0.00011 126 2PX 0.00000 -0.00001 -0.00001 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0.01271 0.00167 0.00071 -0.00466 147 3PX 0.00018 -0.00036 0.00058 -0.00050 0.00092 148 3PY -0.00001 -0.00037 0.00011 0.00052 0.00057 149 3PZ 0.00004 -0.00013 0.00044 -0.00018 0.00017 150 4XX 0.00181 -0.00801 -0.00017 -0.00020 0.00037 151 4YY 0.00177 -0.00810 -0.00050 -0.00007 0.00044 152 4ZZ 0.00181 -0.00801 -0.00007 -0.00015 0.00042 153 4XY -0.00001 0.00001 0.00018 -0.00006 0.00013 154 4XZ -0.00001 -0.00005 -0.00018 -0.00029 0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 157 2S 0.00014 0.00022 0.04855 -0.00060 0.00000 158 2PX -0.00009 -0.00014 -0.00076 -0.00006 0.00000 159 2PY -0.00033 0.00021 0.00000 0.00000 0.00013 160 2PZ -0.00009 -0.00014 -0.00052 -0.00005 0.00000 161 3S -0.00149 -0.00234 -0.01409 0.00255 0.00001 162 3PX 0.00027 0.00042 0.00090 -0.00117 0.00000 163 3PY 0.00088 -0.00056 0.00000 0.00000 0.00010 164 3PZ 0.00025 0.00039 0.00027 -0.00089 0.00000 165 4XX 0.00007 0.00011 -0.00870 0.00008 0.00000 166 4YY 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0.33048 69 9 C 1S 1.99238 70 2S 0.70395 71 2PX 0.58744 72 2PY 0.75201 73 2PZ 0.65504 74 3S 0.50409 75 3PX 0.23752 76 3PY 0.17146 77 3PZ 0.27953 78 4XX -0.00693 79 4YY 0.00815 80 4ZZ -0.00343 81 4XY 0.01082 82 4XZ 0.01094 83 4YZ 0.01430 84 10 H 1S 0.53223 85 2S 0.29826 86 11 C 1S 1.99238 87 2S 0.70396 88 2PX 0.58745 89 2PY 0.75197 90 2PZ 0.65507 91 3S 0.50407 92 3PX 0.23753 93 3PY 0.17143 94 3PZ 0.27954 95 4XX -0.00693 96 4YY 0.00815 97 4ZZ -0.00342 98 4XY 0.01082 99 4XZ 0.01094 100 4YZ 0.01430 101 12 H 1S 0.53223 102 2S 0.29826 103 13 H 1S 0.53364 104 2S 0.33921 105 14 H 1S 0.53364 106 2S 0.33920 107 15 C 1S 1.99197 108 2S 0.70230 109 2PX 0.66077 110 2PY 0.74643 111 2PZ 0.67728 112 3S 0.50064 113 3PX 0.30135 114 3PY 0.20192 115 3PZ 0.31647 116 4XX -0.00998 117 4YY 0.00140 118 4ZZ -0.00732 119 4XY 0.00900 120 4XZ 0.00562 121 4YZ 0.00981 122 16 H 1S 0.53332 123 2S 0.35120 124 17 C 1S 1.99197 125 2S 0.70230 126 2PX 0.66078 127 2PY 0.74642 128 2PZ 0.67729 129 3S 0.50064 130 3PX 0.30133 131 3PY 0.20194 132 3PZ 0.31648 133 4XX -0.00998 134 4YY 0.00140 135 4ZZ -0.00732 136 4XY 0.00900 137 4XZ 0.00562 138 4YZ 0.00981 139 18 H 1S 0.53332 140 2S 0.35120 141 19 O 1S 1.99238 142 2S 0.89917 143 2PX 0.93241 144 2PY 0.94931 145 2PZ 1.01550 146 3S 1.02323 147 3PX 0.52033 148 3PY 0.56556 149 3PZ 0.58458 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 C 1S 1.99201 157 2S 0.71310 158 2PX 0.70867 159 2PY 0.51736 160 2PZ 0.73273 161 3S 0.47411 162 3PX 0.23613 163 3PY 0.10667 164 3PZ 0.25032 165 4XX 0.01193 166 4YY 0.00118 167 4ZZ 0.01379 168 4XY 0.01803 169 4XZ 0.00776 170 4YZ 0.01627 171 21 H 1S 0.53862 172 2S 0.30640 173 22 H 1S 0.53904 174 2S 0.31146 175 23 O 1S 1.99238 176 2S 0.89918 177 2PX 0.93241 178 2PY 0.94935 179 2PZ 1.01546 180 3S 1.02323 181 3PX 0.52032 182 3PY 0.56559 183 3PZ 0.58455 184 4XX 0.00086 185 4YY -0.00162 186 4ZZ -0.00654 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061506 0.375292 -0.035369 0.339174 0.352024 0.372523 2 C 0.375292 5.029744 -0.023856 -0.035365 -0.034005 -0.038346 3 C -0.035369 -0.023856 5.029706 0.375303 0.001753 0.002048 4 C 0.339174 -0.035365 0.375303 5.061499 -0.030480 -0.032921 5 H 0.352024 -0.034005 0.001753 -0.030480 0.608700 -0.040773 6 H 0.372523 -0.038346 0.002048 -0.032921 -0.040773 0.604322 7 H -0.030479 0.001751 -0.034007 0.352019 -0.014023 0.004663 8 H -0.032924 0.002050 -0.038349 0.372526 0.004662 -0.013180 9 C -0.009660 0.159148 -0.011947 -0.018630 -0.012449 0.002675 10 H 0.001369 -0.031336 0.001796 0.000292 0.000686 -0.000098 11 C -0.018639 -0.011951 0.159108 -0.009646 0.001400 0.000377 12 H 0.000292 0.001796 -0.031319 0.001367 -0.000069 0.000006 13 H 0.005444 0.000206 0.363143 -0.050003 -0.000175 -0.000125 14 H -0.050000 0.363141 0.000206 0.005444 -0.000703 -0.000811 15 C -0.030721 -0.044483 0.511399 -0.021562 0.000943 0.002114 16 H -0.000188 0.006255 -0.053714 0.005456 0.000016 0.000006 17 C -0.021556 0.511349 -0.044493 -0.030723 0.003919 -0.006114 18 H 0.005456 -0.053714 0.006254 -0.000187 -0.000192 -0.000043 19 O -0.007168 -0.021079 -0.000631 0.001087 0.016354 0.000097 20 C -0.000418 0.000315 0.000315 -0.000419 -0.000779 -0.000022 21 H 0.000098 -0.000132 -0.000132 0.000098 0.000316 -0.000002 22 H 0.000555 0.000908 0.000908 0.000556 -0.001632 0.000046 23 O 0.001088 -0.000631 -0.021072 -0.007172 -0.000047 -0.000035 7 8 9 10 11 12 1 C -0.030479 -0.032924 -0.009660 0.001369 -0.018639 0.000292 2 C 0.001751 0.002050 0.159148 -0.031336 -0.011951 0.001796 3 C -0.034007 -0.038349 -0.011947 0.001796 0.159108 -0.031319 4 C 0.352019 0.372526 -0.018630 0.000292 -0.009646 0.001367 5 H -0.014023 0.004662 -0.012449 0.000686 0.001400 -0.000069 6 H 0.004663 -0.013180 0.002675 -0.000098 0.000377 0.000006 7 H 0.608709 -0.040776 0.001400 -0.000069 -0.012457 0.000687 8 H -0.040776 0.604330 0.000377 0.000006 0.002674 -0.000098 9 C 0.001400 0.000377 4.956507 0.382447 0.452976 -0.039913 10 H -0.000069 0.000006 0.382447 0.551275 -0.039911 -0.001043 11 C -0.012457 0.002674 0.452976 -0.039911 4.956486 0.382443 12 H 0.000687 -0.000098 -0.039913 -0.001043 0.382443 0.551251 13 H -0.000702 -0.000811 0.001868 -0.000049 -0.014272 -0.001369 14 H -0.000175 -0.000125 -0.014283 -0.001372 0.001870 -0.000049 15 C 0.003918 -0.006112 -0.032992 0.002519 -0.034437 -0.006344 16 H -0.000192 -0.000043 -0.000001 0.000003 0.001182 0.000553 17 C 0.000943 0.002113 -0.034474 -0.006346 -0.033010 0.002522 18 H 0.000016 0.000006 0.001182 0.000553 -0.000002 0.000003 19 O -0.000047 -0.000035 0.209154 -0.037957 -0.032243 0.002415 20 C -0.000779 -0.000022 -0.052127 0.005571 -0.052125 0.005572 21 H 0.000316 -0.000002 0.003054 0.000111 0.003053 0.000111 22 H -0.001633 0.000046 0.005197 -0.000368 0.005197 -0.000368 23 O 0.016360 0.000097 -0.032246 0.002415 0.209170 -0.037953 13 14 15 16 17 18 1 C 0.005444 -0.050000 -0.030721 -0.000188 -0.021556 0.005456 2 C 0.000206 0.363141 -0.044483 0.006255 0.511349 -0.053714 3 C 0.363143 0.000206 0.511399 -0.053714 -0.044493 0.006254 4 C -0.050003 0.005444 -0.021562 0.005456 -0.030723 -0.000187 5 H -0.000175 -0.000703 0.000943 0.000016 0.003919 -0.000192 6 H -0.000125 -0.000811 0.002114 0.000006 -0.006114 -0.000043 7 H -0.000702 -0.000175 0.003918 -0.000192 0.000943 0.000016 8 H -0.000811 -0.000125 -0.006112 -0.000043 0.002113 0.000006 9 C 0.001868 -0.014283 -0.032992 -0.000001 -0.034474 0.001182 10 H -0.000049 -0.001372 0.002519 0.000003 -0.006346 0.000553 11 C -0.014272 0.001870 -0.034437 0.001182 -0.033010 -0.000002 12 H -0.001369 -0.000049 -0.006344 0.000553 0.002522 0.000003 13 H 0.610283 -0.000004 -0.041431 -0.007466 0.007152 -0.000136 14 H -0.000004 0.610284 0.007152 -0.000136 -0.041429 -0.007466 15 C -0.041431 0.007152 4.926644 0.368703 0.551161 -0.050672 16 H -0.007466 -0.000136 0.368703 0.622244 -0.050676 -0.007451 17 C 0.007152 -0.041429 0.551161 -0.050676 4.926761 0.368705 18 H -0.000136 -0.007466 -0.050672 -0.007451 0.368705 0.622240 19 O -0.000023 0.001400 0.000993 0.000002 0.001073 -0.000032 20 C -0.000093 -0.000094 -0.000148 0.000000 -0.000148 0.000000 21 H 0.000001 0.000001 0.000013 0.000000 0.000013 0.000000 22 H 0.000011 0.000011 -0.000070 0.000000 -0.000070 0.000000 23 O 0.001399 -0.000023 0.001071 -0.000032 0.000993 0.000002 19 20 21 22 23 1 C -0.007168 -0.000418 0.000098 0.000555 0.001088 2 C -0.021079 0.000315 -0.000132 0.000908 -0.000631 3 C -0.000631 0.000315 -0.000132 0.000908 -0.021072 4 C 0.001087 -0.000419 0.000098 0.000556 -0.007172 5 H 0.016354 -0.000779 0.000316 -0.001632 -0.000047 6 H 0.000097 -0.000022 -0.000002 0.000046 -0.000035 7 H -0.000047 -0.000779 0.000316 -0.001633 0.016360 8 H -0.000035 -0.000022 -0.000002 0.000046 0.000097 9 C 0.209154 -0.052127 0.003054 0.005197 -0.032246 10 H -0.037957 0.005571 0.000111 -0.000368 0.002415 11 C -0.032243 -0.052125 0.003053 0.005197 0.209170 12 H 0.002415 0.005572 0.000111 -0.000368 -0.037953 13 H -0.000023 -0.000093 0.000001 0.000011 0.001399 14 H 0.001400 -0.000094 0.000001 0.000011 -0.000023 15 C 0.000993 -0.000148 0.000013 -0.000070 0.001071 16 H 0.000002 0.000000 0.000000 0.000000 -0.000032 17 C 0.001073 -0.000148 0.000013 -0.000070 0.000993 18 H -0.000032 0.000000 0.000000 0.000000 0.000002 19 O 8.238511 0.246440 -0.037528 -0.047730 -0.040235 20 C 0.246440 4.680540 0.364824 0.357234 0.246431 21 H -0.037528 0.364824 0.610388 -0.062047 -0.037527 22 H -0.047730 0.357234 -0.062047 0.641474 -0.047728 23 O -0.040235 0.246431 -0.037527 -0.047728 8.238478 Mulliken charges: 1 1 C -0.277698 2 C -0.157054 3 C -0.157051 4 C -0.277713 5 H 0.144553 6 H 0.143590 7 H 0.144557 8 H 0.143587 9 C 0.082740 10 H 0.169504 11 C 0.082756 12 H 0.169508 13 H 0.127150 14 H 0.127158 15 C -0.107659 16 H 0.115479 17 C -0.107666 18 H 0.115476 19 O -0.492819 20 C 0.199931 21 H 0.154975 22 H 0.149500 23 O -0.492806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010445 2 C -0.029895 3 C -0.029900 4 C 0.010432 9 C 0.252244 11 C 0.252264 15 C 0.007820 17 C 0.007810 19 O -0.492819 20 C 0.504406 23 O -0.492806 APT charges: 1 1 C -0.861220 2 C -0.592957 3 C -0.592957 4 C -0.861218 5 H 0.334944 6 H 0.546149 7 H 0.334917 8 H 0.546154 9 C -0.365227 10 H 0.518002 11 C -0.365229 12 H 0.517977 13 H 0.460240 14 H 0.460214 15 C -0.484296 16 H 0.584573 17 C -0.484351 18 H 0.584559 19 O -0.345494 20 C -0.539874 21 H 0.630566 22 H 0.319996 23 O -0.345468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019873 2 C -0.132743 3 C -0.132718 4 C 0.019854 9 C 0.152774 11 C 0.152748 15 C 0.100277 17 C 0.100208 19 O -0.345494 20 C 0.410688 23 O -0.345468 Electronic spatial extent (au): = 1390.8511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= 0.0000 Z= -0.2098 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8579 YY= -66.1587 ZZ= -61.7278 XY= -0.0002 XZ= 2.6006 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2764 YY= -1.5772 ZZ= 2.8537 XY= -0.0002 XZ= 2.6006 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8791 YYY= 0.0025 ZZZ= -2.9501 XYY= -5.2691 XXY= -0.0033 XXZ= 1.4965 XZZ= 3.9433 YZZ= -0.0009 YYZ= -5.0903 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6013 YYYY= -454.7195 ZZZZ= -407.1538 XXXY= -0.0050 XXXZ= 19.5274 YYYX= 0.0024 YYYZ= -0.0021 ZZZX= -0.3706 ZZZY= 0.0043 XXYY= -253.5497 XXZZ= -216.4307 YYZZ= -137.9519 XXYZ= -0.0033 YYXZ= 3.5025 ZZXY= 0.0012 N-N= 6.604908225307D+02 E-N=-2.486035701235D+03 KE= 4.958094856486D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026860 2 O -19.170426 29.026938 3 O -10.293253 15.889667 4 O -10.241238 15.882510 5 O -10.240710 15.893946 6 O -10.188200 15.891510 7 O -10.188175 15.884976 8 O -10.180507 15.882655 9 O -10.180310 15.889292 10 O -10.166792 15.876190 11 O -10.166280 15.886106 12 O -1.088069 2.283556 13 O -0.999380 2.767633 14 O -0.835082 1.394710 15 O -0.760558 1.677537 16 O -0.734134 1.497484 17 O -0.732313 1.513683 18 O -0.641314 1.900752 19 O -0.612374 1.610827 20 O -0.599428 1.542427 21 O -0.587121 1.401535 22 O -0.527542 1.247147 23 O -0.511446 1.103911 24 O -0.493561 1.049545 25 O -0.470950 1.359527 26 O -0.443156 1.027743 27 O -0.442928 1.608600 28 O -0.434991 1.690071 29 O -0.406475 1.392586 30 O -0.399566 1.219055 31 O -0.388387 1.811906 32 O -0.385876 1.223250 33 O -0.372175 1.422756 34 O -0.355786 1.385009 35 O -0.347155 2.474018 36 O -0.324461 1.482219 37 O -0.317520 1.405704 38 O -0.313653 1.774064 39 O -0.279435 1.502735 40 O -0.202593 1.352090 41 O -0.183877 1.752014 42 V 0.000727 1.510748 43 V 0.017750 1.637711 44 V 0.080533 0.954736 45 V 0.107049 1.041192 46 V 0.113922 1.991243 47 V 0.120988 0.961827 48 V 0.125971 1.514275 49 V 0.132782 1.334264 50 V 0.144513 1.273894 51 V 0.146388 1.254271 52 V 0.164472 1.925070 53 V 0.168397 1.646548 54 V 0.175843 1.299141 55 V 0.191582 1.262887 56 V 0.192287 1.997674 57 V 0.203077 1.233100 58 V 0.228758 1.228961 59 V 0.235373 1.167244 60 V 0.242937 1.427060 61 V 0.252971 1.464717 62 V 0.309581 1.689253 63 V 0.313852 1.508023 64 V 0.327894 1.919250 65 V 0.358492 2.545234 66 V 0.437476 1.981480 67 V 0.471551 1.808774 68 V 0.475915 1.813603 69 V 0.493244 1.677276 70 V 0.513319 2.067264 71 V 0.522675 1.954809 72 V 0.542354 2.476065 73 V 0.544419 1.920898 74 V 0.552828 1.951788 75 V 0.561824 2.277001 76 V 0.574675 2.142296 77 V 0.605498 2.269702 78 V 0.618995 1.980543 79 V 0.636771 1.989865 80 V 0.646219 2.490603 81 V 0.677817 2.473514 82 V 0.688270 2.500657 83 V 0.708619 2.479225 84 V 0.722643 2.481004 85 V 0.745060 2.569220 86 V 0.771356 2.526532 87 V 0.778575 2.228527 88 V 0.801057 2.668569 89 V 0.807657 2.458793 90 V 0.816144 2.575480 91 V 0.834046 2.514411 92 V 0.850863 2.703793 93 V 0.851658 2.260978 94 V 0.856991 2.778660 95 V 0.881764 2.806078 96 V 0.882712 2.626995 97 V 0.888650 2.727670 98 V 0.893914 2.460802 99 V 0.896013 2.577744 100 V 0.913993 2.683356 101 V 0.924719 2.584020 102 V 0.941920 2.582421 103 V 0.952605 2.695581 104 V 1.007922 2.239697 105 V 1.014830 2.432071 106 V 1.026747 2.835766 107 V 1.038000 2.336699 108 V 1.097698 3.176055 109 V 1.098677 2.941545 110 V 1.129619 2.461318 111 V 1.187420 2.701447 112 V 1.188661 3.037303 113 V 1.223281 2.411638 114 V 1.236772 2.496383 115 V 1.281799 2.619748 116 V 1.292344 2.575625 117 V 1.378413 2.658507 118 V 1.379617 2.833331 119 V 1.428278 2.612321 120 V 1.444485 2.590161 121 V 1.451038 2.633011 122 V 1.482593 2.611936 123 V 1.502800 2.854296 124 V 1.518728 2.815069 125 V 1.531066 2.760488 126 V 1.622114 2.793467 127 V 1.647079 2.765004 128 V 1.665565 2.877719 129 V 1.713869 2.911148 130 V 1.736645 2.905679 131 V 1.771978 2.929480 132 V 1.775582 3.074918 133 V 1.795625 3.099238 134 V 1.855929 3.224009 135 V 1.862783 3.107638 136 V 1.899399 3.317364 137 V 1.915601 3.229682 138 V 1.931432 3.860291 139 V 1.969221 3.391368 140 V 1.987791 3.402592 141 V 1.993958 3.617283 142 V 2.005352 3.415510 143 V 2.027555 3.666202 144 V 2.032413 3.533183 145 V 2.057482 3.452219 146 V 2.104200 3.470993 147 V 2.128629 3.540835 148 V 2.158743 3.709472 149 V 2.163817 3.696023 150 V 2.218026 3.479200 151 V 2.240125 3.497958 152 V 2.258261 3.596289 153 V 2.270197 3.522978 154 V 2.304359 3.965321 155 V 2.314270 3.629649 156 V 2.320754 3.612399 157 V 2.385423 3.744572 158 V 2.409836 3.825995 159 V 2.411506 3.714472 160 V 2.445121 3.898497 161 V 2.457690 3.856373 162 V 2.484105 3.901073 163 V 2.525446 3.951483 164 V 2.547632 4.030033 165 V 2.595621 4.300137 166 V 2.629207 4.423023 167 V 2.673315 4.227661 168 V 2.691281 4.250898 169 V 2.698567 4.367736 170 V 2.704138 4.335427 171 V 2.737018 4.261358 172 V 2.756535 4.301613 173 V 2.834013 4.415758 174 V 2.849190 4.641364 175 V 2.859949 4.635439 176 V 2.945397 4.770591 177 V 3.118534 4.888278 178 V 3.142391 4.867326 179 V 4.014553 10.856314 180 V 4.145374 10.684773 181 V 4.149624 10.153384 182 V 4.251755 10.325638 183 V 4.276320 10.302823 184 V 4.373826 10.564905 185 V 4.412383 10.414684 186 V 4.467988 10.422206 187 V 4.512073 10.458685 188 V 4.677906 10.784233 189 V 4.941010 11.865081 Total kinetic energy from orbitals= 4.958094856486D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.523 -0.003 175.145 1.192 0.001 128.426 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893395 0.008978731 0.012540858 2 6 0.019804171 -0.001094398 -0.007033150 3 6 0.019806822 0.001094760 -0.007024781 4 6 0.000893614 -0.008982465 0.012537763 5 1 -0.008481696 -0.000239242 -0.003089172 6 1 0.004648383 -0.001710197 -0.004547154 7 1 -0.008482848 0.000241034 -0.003087345 8 1 0.004647968 0.001710883 -0.004545484 9 6 0.001343915 0.021229191 0.022373913 10 1 0.003590645 -0.005362457 -0.009562000 11 6 0.001348650 -0.021239496 0.022364405 12 1 0.003592528 0.005361798 -0.009561995 13 1 -0.004466106 -0.000259107 0.000200499 14 1 -0.004470041 0.000257925 0.000204280 15 6 -0.018764548 0.018686875 0.000427374 16 1 0.000353853 -0.000821703 -0.002242995 17 6 -0.018770481 -0.018676596 0.000427557 18 1 0.000352883 0.000822193 -0.002243881 19 8 0.007539978 -0.017449566 -0.001530101 20 6 -0.021048530 0.000003461 -0.021554341 21 1 0.000675557 -0.000001887 0.008315275 22 1 0.007449845 -0.000000423 -0.001844630 23 8 0.007542045 0.017450687 -0.001524895 ------------------------------------------------------------------- Cartesian Forces: Max 0.022373913 RMS 0.010077312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015325952 RMS 0.003645197 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18888 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35164 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.55210 -0.55202 -0.18643 0.18643 0.13883 D82 R17 D71 D69 D32 1 -0.13881 0.13839 -0.11766 0.11765 -0.11477 RFO step: Lambda0=4.432105812D-03 Lambda=-1.42251354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191479 RMS(Int)= 0.00050436 Iteration 2 RMS(Cart)= 0.00052629 RMS(Int)= 0.00021445 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84864 0.00305 0.00000 0.00834 0.00847 2.85711 R2 2.91201 0.00338 0.00000 0.02076 0.02069 2.93270 R3 2.09494 -0.00748 0.00000 -0.01618 -0.01603 2.07891 R4 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R5 4.05223 0.00079 0.00000 0.17514 0.17531 4.22753 R6 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R7 2.62799 0.01532 0.00000 -0.00359 -0.00383 2.62415 R8 2.84862 0.00304 0.00000 0.00834 0.00847 2.85709 R9 4.05281 0.00079 0.00000 0.17507 0.17524 4.22805 R10 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R11 2.62795 0.01533 0.00000 -0.00357 -0.00382 2.62413 R12 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R13 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R14 4.29238 0.00202 0.00000 0.05761 0.05767 4.35005 R15 4.29231 0.00202 0.00000 0.05760 0.05767 4.34997 R16 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 R17 2.64723 0.00406 0.00000 -0.01756 -0.01701 2.63021 R18 2.66903 -0.00857 0.00000 -0.02611 -0.02631 2.64272 R19 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R20 2.66899 -0.00857 0.00000 -0.02611 -0.02630 2.64269 R21 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R22 2.65758 -0.01366 0.00000 -0.00167 -0.00219 2.65539 R23 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R24 2.74457 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R25 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07567 R26 2.07409 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R27 2.74460 -0.01322 0.00000 -0.03748 -0.03753 2.70706 A1 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A2 1.91821 -0.00015 0.00000 0.00339 0.00378 1.92199 A3 1.88375 0.00038 0.00000 -0.00510 -0.00514 1.87861 A4 1.93015 0.00093 0.00000 0.00724 0.00705 1.93720 A5 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90926 A6 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A7 1.69721 -0.00309 0.00000 -0.03399 -0.03406 1.66315 A8 2.00368 0.00024 0.00000 0.01006 0.01000 2.01368 A9 2.09762 -0.00051 0.00000 0.00063 0.00113 2.09876 A10 1.71086 0.00004 0.00000 0.00502 0.00553 1.71639 A11 1.66905 0.00669 0.00000 0.03130 0.03107 1.70012 A12 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A13 1.69705 -0.00309 0.00000 -0.03397 -0.03403 1.66301 A14 2.00368 0.00024 0.00000 0.01006 0.01001 2.01369 A15 2.09768 -0.00051 0.00000 0.00062 0.00113 2.09881 A16 1.71097 0.00004 0.00000 0.00500 0.00551 1.71648 A17 1.66893 0.00669 0.00000 0.03131 0.03109 1.70002 A18 2.10637 -0.00134 0.00000 -0.01238 -0.01280 2.09357 A19 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A20 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A21 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90926 A22 1.91819 -0.00015 0.00000 0.00339 0.00378 1.92197 A23 1.88376 0.00038 0.00000 -0.00509 -0.00513 1.87863 A24 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A25 2.14660 -0.00067 0.00000 0.00472 0.00486 2.15146 A26 2.14666 -0.00067 0.00000 0.00472 0.00486 2.15152 A27 1.53303 0.00303 0.00000 0.00495 0.00429 1.53731 A28 1.88091 -0.00063 0.00000 -0.00867 -0.00862 1.87229 A29 1.79123 0.00538 0.00000 0.01994 0.01978 1.81101 A30 2.30114 -0.00510 0.00000 -0.03760 -0.03740 2.26374 A31 1.94093 0.00391 0.00000 0.03390 0.03380 1.97473 A32 1.90597 -0.00242 0.00000 -0.00155 -0.00170 1.90427 A33 1.88087 -0.00063 0.00000 -0.00869 -0.00864 1.87224 A34 1.53285 0.00303 0.00000 0.00498 0.00432 1.53717 A35 1.79120 0.00538 0.00000 0.01994 0.01979 1.81099 A36 2.30119 -0.00510 0.00000 -0.03761 -0.03740 2.26379 A37 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A38 1.94099 0.00391 0.00000 0.03389 0.03379 1.97478 A39 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A40 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06416 A41 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A42 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06413 A43 2.11454 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A44 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A45 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 A46 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A47 1.89789 -0.00031 0.00000 0.00781 0.00757 1.90546 A48 1.86179 0.00452 0.00000 0.01074 0.01080 1.87260 A49 2.02282 -0.00536 0.00000 -0.05675 -0.05655 1.96627 A50 1.88854 0.00115 0.00000 0.01768 0.01732 1.90586 A51 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90546 A52 1.07234 -0.00008 0.00000 -0.00571 -0.00590 1.06644 A53 1.81204 -0.00011 0.00000 -0.00101 -0.00103 1.81102 A54 1.81201 -0.00011 0.00000 -0.00101 -0.00103 1.81098 A55 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 D1 -1.17330 -0.00265 0.00000 -0.02741 -0.02698 -1.20028 D2 -2.95952 -0.00120 0.00000 -0.01836 -0.01821 -2.97773 D3 0.58695 0.00322 0.00000 -0.01123 -0.01104 0.57590 D4 0.98948 -0.00238 0.00000 -0.01612 -0.01586 0.97362 D5 -0.79674 -0.00094 0.00000 -0.00707 -0.00710 -0.80383 D6 2.74973 0.00349 0.00000 0.00006 0.00007 2.74980 D7 2.99469 -0.00267 0.00000 -0.01916 -0.01888 2.97581 D8 1.20847 -0.00123 0.00000 -0.01011 -0.01011 1.19836 D9 -1.52825 0.00320 0.00000 -0.00298 -0.00294 -1.53119 D10 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D11 2.15601 -0.00034 0.00000 0.00921 0.00936 2.16538 D12 -2.09907 0.00001 0.00000 0.00938 0.00943 -2.08964 D13 -2.15633 0.00034 0.00000 -0.00919 -0.00934 -2.16567 D14 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D15 2.02793 0.00035 0.00000 0.00018 0.00008 2.02801 D16 2.09875 -0.00001 0.00000 -0.00936 -0.00941 2.08934 D17 -2.02827 -0.00035 0.00000 -0.00017 -0.00006 -2.02833 D18 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D19 -1.72159 0.00041 0.00000 -0.02541 -0.02543 -1.74702 D20 0.46355 -0.00052 0.00000 -0.01906 -0.01932 0.44423 D21 2.53247 0.00023 0.00000 -0.02018 -0.02028 2.51219 D22 -2.84949 -0.00168 0.00000 -0.02274 -0.02295 -2.87244 D23 1.10288 0.00276 0.00000 0.01805 0.01766 1.12054 D24 -0.90774 0.00326 0.00000 0.01408 0.01399 -0.89375 D25 -0.81756 -0.00211 0.00000 -0.01880 -0.01892 -0.83648 D26 3.13481 0.00233 0.00000 0.02199 0.02168 -3.12669 D27 1.12419 0.00284 0.00000 0.01802 0.01802 1.14221 D28 1.31392 -0.00196 0.00000 -0.02337 -0.02344 1.29048 D29 -1.01689 0.00249 0.00000 0.01742 0.01717 -0.99972 D30 -3.02752 0.00299 0.00000 0.01345 0.01350 -3.01401 D31 -0.61607 -0.00369 0.00000 0.00946 0.00928 -0.60679 D32 2.69895 -0.00133 0.00000 0.04104 0.04102 2.73997 D33 1.16006 -0.00334 0.00000 -0.01120 -0.01151 1.14855 D34 -1.80811 -0.00098 0.00000 0.02038 0.02024 -1.78788 D35 2.95433 0.00061 0.00000 0.01159 0.01129 2.96562 D36 -0.01384 0.00297 0.00000 0.04317 0.04304 0.02919 D37 1.17333 0.00265 0.00000 0.02742 0.02699 1.20032 D38 -0.98945 0.00238 0.00000 0.01613 0.01588 -0.97358 D39 -2.99465 0.00267 0.00000 0.01917 0.01889 -2.97576 D40 2.95959 0.00120 0.00000 0.01836 0.01822 2.97780 D41 0.79681 0.00093 0.00000 0.00708 0.00710 0.80391 D42 -1.20839 0.00122 0.00000 0.01012 0.01011 -1.19828 D43 -0.58669 -0.00322 0.00000 0.01121 0.01103 -0.57567 D44 -2.74947 -0.00349 0.00000 -0.00008 -0.00009 -2.74956 D45 1.52851 -0.00320 0.00000 0.00296 0.00293 1.53144 D46 -1.10289 -0.00276 0.00000 -0.01805 -0.01766 -1.12055 D47 2.84951 0.00168 0.00000 0.02273 0.02293 2.87244 D48 0.90774 -0.00326 0.00000 -0.01409 -0.01400 0.89374 D49 -3.13481 -0.00234 0.00000 -0.02200 -0.02169 3.12669 D50 0.81759 0.00211 0.00000 0.01878 0.01890 0.83649 D51 -1.12418 -0.00284 0.00000 -0.01804 -0.01803 -1.14221 D52 1.01689 -0.00249 0.00000 -0.01743 -0.01718 0.99972 D53 -1.31389 0.00195 0.00000 0.02335 0.02342 -1.29048 D54 3.02752 -0.00299 0.00000 -0.01346 -0.01352 3.01400 D55 -2.69904 0.00134 0.00000 -0.04102 -0.04101 -2.74004 D56 0.61595 0.00369 0.00000 -0.00945 -0.00927 0.60668 D57 1.80827 0.00098 0.00000 -0.02040 -0.02026 1.78802 D58 -1.15993 0.00333 0.00000 0.01117 0.01148 -1.14845 D59 0.01394 -0.00297 0.00000 -0.04317 -0.04304 -0.02910 D60 -2.95425 -0.00061 0.00000 -0.01160 -0.01131 -2.96556 D61 -0.46331 0.00052 0.00000 0.01905 0.01930 -0.44400 D62 1.72184 -0.00041 0.00000 0.02539 0.02541 1.74725 D63 -2.53222 -0.00023 0.00000 0.02017 0.02026 -2.51196 D64 -0.50844 0.00079 0.00000 0.02371 0.02385 -0.48459 D65 1.20904 0.00071 0.00000 0.02211 0.02221 1.23125 D66 0.50834 -0.00079 0.00000 -0.02371 -0.02384 0.48449 D67 -1.20921 -0.00071 0.00000 -0.02211 -0.02220 -1.23141 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.80646 0.00098 0.00000 -0.02194 -0.02162 1.78484 D70 -1.93342 -0.00478 0.00000 -0.01812 -0.01787 -1.95128 D71 -1.80673 -0.00098 0.00000 0.02197 0.02166 -1.78507 D72 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00023 D73 2.54304 -0.00576 0.00000 0.00385 0.00379 2.54683 D74 1.93344 0.00478 0.00000 0.01812 0.01787 1.95131 D75 -2.54328 0.00576 0.00000 -0.00382 -0.00375 -2.54703 D76 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D77 1.95630 0.00009 0.00000 -0.01347 -0.01344 1.94286 D78 -2.71064 0.00651 0.00000 0.00812 0.00837 -2.70227 D79 -0.03609 -0.00082 0.00000 -0.01264 -0.01256 -0.04864 D80 -1.95631 -0.00008 0.00000 0.01349 0.01346 -1.94285 D81 0.03604 0.00082 0.00000 0.01264 0.01255 0.04859 D82 2.71082 -0.00651 0.00000 -0.00814 -0.00839 2.70243 D83 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D84 2.97001 -0.00234 0.00000 -0.03191 -0.03218 2.93783 D85 -2.96998 0.00234 0.00000 0.03190 0.03217 -2.93781 D86 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D87 2.08550 0.00575 0.00000 0.05532 0.05564 2.14114 D88 -1.98697 -0.00038 0.00000 0.00156 0.00165 -1.98532 D89 0.05706 0.00152 0.00000 0.02046 0.02049 0.07755 D90 0.45646 0.00257 0.00000 0.01372 0.01387 0.47032 D91 1.56443 0.00246 0.00000 0.00746 0.00742 1.57184 D92 2.58762 0.00006 0.00000 0.00312 0.00322 2.59084 D93 -2.58759 -0.00006 0.00000 -0.00313 -0.00323 -2.59082 D94 -1.56442 -0.00246 0.00000 -0.00747 -0.00742 -1.57184 D95 -0.45645 -0.00257 0.00000 -0.01373 -0.01387 -0.47032 D96 -0.05704 -0.00152 0.00000 -0.02046 -0.02049 -0.07754 D97 -2.08548 -0.00575 0.00000 -0.05532 -0.05564 -2.14112 D98 1.98700 0.00038 0.00000 -0.00157 -0.00166 1.98534 Item Value Threshold Converged? Maximum Force 0.015326 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121733 0.001800 NO RMS Displacement 0.031917 0.001200 NO Predicted change in Energy=-4.921716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709970 0.775766 1.435912 2 6 0 -1.135024 1.360220 0.107894 3 6 0 -1.135334 -1.360206 0.107595 4 6 0 -0.710042 -0.776151 1.435704 5 1 0 0.275711 1.169812 1.724711 6 1 0 -1.412932 1.141739 2.202228 7 1 0 0.275646 -1.170377 1.724240 8 1 0 -1.412913 -1.142263 2.202037 9 6 0 0.689510 0.696061 -1.003252 10 1 0 0.419307 1.383190 -1.785167 11 6 0 0.689478 -0.695788 -1.003487 12 1 0 0.419077 -1.382679 -1.785537 13 1 0 -0.999438 -2.436018 0.005841 14 1 0 -0.998945 2.436037 0.006426 15 6 0 -2.072571 -0.702386 -0.677999 16 1 0 -2.656838 -1.246077 -1.416336 17 6 0 -2.072432 0.702787 -0.677838 18 1 0 -2.656584 1.246768 -1.416052 19 8 0 1.746811 1.153662 -0.210516 20 6 0 2.384178 -0.000151 0.350335 21 1 0 3.445377 -0.000156 0.066909 22 1 0 2.237119 -0.000323 1.437245 23 8 0 1.746709 -1.153738 -0.210890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511915 0.000000 3 C 2.551026 2.720426 0.000000 4 C 1.551917 2.551033 1.511908 0.000000 5 H 1.100111 2.154188 3.317695 2.200456 0.000000 6 H 1.102420 2.123958 3.274793 2.181723 1.755085 7 H 2.200465 3.317602 2.154169 1.100113 2.340189 8 H 2.181722 3.274916 2.123967 1.102421 2.902582 9 C 2.813258 2.237114 2.965177 3.174061 2.799545 10 H 3.466927 2.449521 3.677728 4.038836 3.519289 11 C 3.174051 2.964987 2.237386 2.813320 3.330876 12 H 4.038733 3.677473 2.449622 3.466868 4.342534 13 H 3.527669 3.800029 1.089125 2.209845 4.193153 14 H 2.209851 1.089127 3.800039 3.527670 2.486078 15 C 2.917230 2.398117 1.388631 2.515882 3.846111 16 H 4.001682 3.381121 2.156470 3.484964 4.929761 17 C 2.515863 1.388643 2.398123 2.917263 3.391774 18 H 3.484945 2.156485 3.381125 4.001716 4.297518 19 O 2.981494 2.906721 3.837641 3.531338 2.430946 20 C 3.369611 3.780763 3.780957 3.369629 2.775492 21 H 4.443325 4.778324 4.778526 4.443340 3.763498 22 H 3.047565 3.871640 3.871782 3.047568 2.301950 23 O 3.531319 3.837447 2.906929 2.981521 3.362926 6 7 8 9 10 6 H 0.000000 7 H 2.902696 0.000000 8 H 2.284002 1.755082 0.000000 9 C 3.859273 3.330779 4.251294 0.000000 10 H 4.394851 4.342497 5.062879 1.075429 0.000000 11 C 4.251264 2.799462 3.859375 1.391850 2.237447 12 H 5.062727 3.519116 4.394853 2.237468 2.765869 13 H 4.218463 2.486078 2.582255 3.698748 4.450494 14 H 2.582274 4.193053 4.218568 2.626376 2.515896 15 C 3.483048 3.391738 2.987180 3.112963 3.432915 16 H 4.510318 4.297489 3.827630 3.891091 4.063466 17 C 2.987038 3.846062 3.483225 2.781055 2.810319 18 H 3.827485 4.929705 4.510516 3.416142 3.100961 19 O 3.975607 3.362851 4.590810 1.398468 2.072312 20 C 4.376238 2.775419 4.376199 2.277895 3.214766 21 H 5.428321 3.763423 5.428274 3.037229 3.808009 22 H 3.900304 2.301905 3.900214 2.972553 3.949999 23 O 4.590826 2.430850 3.975621 2.273162 3.267469 11 12 13 14 15 11 C 0.000000 12 H 1.075424 0.000000 13 H 2.626705 2.516097 0.000000 14 H 3.698517 4.450226 4.872055 0.000000 15 C 2.781169 2.810294 2.150518 3.386858 0.000000 16 H 3.416298 3.101004 2.487070 4.281452 1.087249 17 C 3.112910 3.432751 3.386861 2.150523 1.405172 18 H 3.890998 4.063274 4.281450 2.487080 2.164484 19 O 2.273153 3.267506 4.524876 3.038211 4.272135 20 C 2.277883 3.214802 4.183417 4.183158 4.627441 21 H 3.037208 3.808072 5.068879 5.068599 5.612108 22 H 2.972548 3.950001 4.296142 4.295953 4.851863 23 O 1.398452 2.072326 3.038510 4.524637 3.874121 16 17 18 19 20 16 H 0.000000 17 C 2.164481 0.000000 18 H 2.492845 1.087248 0.000000 19 O 5.157992 3.874055 4.566385 0.000000 20 C 5.485007 4.627379 5.484907 1.432507 0.000000 21 H 6.402294 5.612040 6.402180 2.072049 1.098396 22 H 5.800487 4.851822 5.800419 2.070556 1.096814 23 O 4.566493 4.272069 5.157890 2.307401 1.432516 21 22 23 21 H 0.000000 22 H 1.826940 0.000000 23 O 2.072051 2.070560 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 -0.736050 0.775786 1.424906 2 6 0 -1.141951 1.360208 0.090896 3 6 0 -1.142222 -1.360218 0.090647 4 6 0 -0.736099 -0.776131 1.424728 5 1 0 0.245367 1.169850 1.727857 6 1 0 -1.449974 1.141765 2.181016 7 1 0 0.245339 -1.170338 1.727431 8 1 0 -1.449923 -1.142237 2.180872 9 6 0 0.698399 0.696051 -0.993858 10 1 0 0.439470 1.383161 -1.779595 11 6 0 0.698387 -0.695799 -0.994066 12 1 0 0.439281 -1.382709 -1.779913 13 1 0 -1.004861 -2.436030 -0.009119 14 1 0 -1.004439 2.436025 -0.008625 15 6 0 -2.068061 -0.702426 -0.708370 16 1 0 -2.641632 -1.246140 -1.455031 17 6 0 -2.067943 0.702746 -0.708236 18 1 0 -2.641414 1.246705 -1.454793 19 8 0 1.744172 1.153682 -0.185993 20 6 0 2.373415 -0.000113 0.383997 21 1 0 3.438583 -0.000109 0.115877 22 1 0 2.210725 -0.000264 1.468679 23 8 0 1.744106 -1.153719 -0.186322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063268 1.0592146 0.9899653 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2996707561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Exo\TS B3Lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000010 0.006233 -0.000006 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813217 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205595 0.002874465 0.004856924 2 6 0.008643436 -0.000585908 -0.003672314 3 6 0.008645002 0.000587449 -0.003669695 4 6 -0.000205871 -0.002876266 0.004855774 5 1 -0.003323464 0.000540995 -0.001799617 6 1 0.001506873 -0.000581809 -0.001408243 7 1 -0.003323986 -0.000539706 -0.001798595 8 1 0.001506607 0.000581964 -0.001407815 9 6 -0.000815757 0.009555134 0.009121265 10 1 0.001632936 -0.002789929 -0.004252954 11 6 -0.000816287 -0.009560093 0.009117821 12 1 0.001635201 0.002789639 -0.004252878 13 1 -0.002388174 -0.000226861 0.000481381 14 1 -0.002389845 0.000226660 0.000483423 15 6 -0.008260140 0.006049532 0.001195941 16 1 0.000582362 -0.000240142 -0.001146195 17 6 -0.008262269 -0.006046094 0.001195888 18 1 0.000582011 0.000240258 -0.001146515 19 8 0.004063270 -0.005745756 -0.001400104 20 6 -0.007250280 0.000001414 -0.007834415 21 1 0.000425301 -0.000000732 0.003740671 22 1 0.003955019 -0.000000677 0.000138670 23 8 0.004063649 0.005746464 -0.001398419 ------------------------------------------------------------------- Cartesian Forces: Max 0.009560093 RMS 0.004102520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005755826 RMS 0.001409015 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.55582 -0.55574 -0.18265 0.18264 0.14312 D82 R17 D71 D69 D32 1 -0.14310 0.13455 -0.11439 0.11438 -0.11013 RFO step: Lambda0=7.665548764D-04 Lambda=-3.68990452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752477 RMS(Int)= 0.00035369 Iteration 2 RMS(Cart)= 0.00034752 RMS(Int)= 0.00016667 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R2 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R3 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R4 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R5 4.22753 0.00084 0.00000 0.12843 0.12857 4.35610 R6 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R7 2.62415 0.00575 0.00000 -0.00475 -0.00488 2.61927 R8 2.85709 0.00125 0.00000 0.00509 0.00514 2.86223 R9 4.22805 0.00084 0.00000 0.12822 0.12835 4.35640 R10 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R11 2.62413 0.00576 0.00000 -0.00473 -0.00486 2.61927 R12 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 4.35005 0.00153 0.00000 0.07377 0.07377 4.42382 R15 4.34997 0.00153 0.00000 0.07376 0.07376 4.42373 R16 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R17 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62246 R18 2.64272 -0.00220 0.00000 -0.01146 -0.01146 2.63126 R19 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R20 2.64269 -0.00220 0.00000 -0.01145 -0.01144 2.63125 R21 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R22 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R23 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R24 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69199 R25 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07598 R26 2.07268 -0.00059 0.00000 0.00197 0.00183 2.07450 R27 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 A1 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A2 1.92199 -0.00001 0.00000 -0.00741 -0.00717 1.91482 A3 1.87861 0.00009 0.00000 -0.00033 -0.00036 1.87825 A4 1.93720 0.00030 0.00000 0.01025 0.01012 1.94732 A5 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A6 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A7 1.66315 -0.00130 0.00000 -0.02537 -0.02533 1.63782 A8 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A9 2.09876 -0.00030 0.00000 0.00095 0.00118 2.09994 A10 1.71639 0.00018 0.00000 0.01636 0.01658 1.73297 A11 1.70012 0.00292 0.00000 0.02259 0.02247 1.72259 A12 2.09356 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A13 1.66301 -0.00130 0.00000 -0.02532 -0.02529 1.63773 A14 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A15 2.09881 -0.00030 0.00000 0.00093 0.00117 2.09997 A16 1.71648 0.00018 0.00000 0.01633 0.01656 1.73304 A17 1.70002 0.00292 0.00000 0.02264 0.02251 1.72253 A18 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A19 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A20 1.93721 0.00030 0.00000 0.01025 0.01011 1.94733 A21 1.90926 0.00015 0.00000 -0.00232 -0.00216 1.90710 A22 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A23 1.87863 0.00009 0.00000 -0.00033 -0.00036 1.87827 A24 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A25 2.15146 0.00000 0.00000 0.00511 0.00494 2.15639 A26 2.15152 0.00000 0.00000 0.00511 0.00493 2.15645 A27 1.53731 0.00144 0.00000 0.00827 0.00778 1.54509 A28 1.87229 -0.00033 0.00000 -0.00654 -0.00652 1.86577 A29 1.81101 0.00234 0.00000 0.03136 0.03129 1.84230 A30 2.26374 -0.00235 0.00000 -0.03651 -0.03633 2.22741 A31 1.97473 0.00161 0.00000 0.02149 0.02100 1.99573 A32 1.90427 -0.00096 0.00000 -0.00062 -0.00086 1.90341 A33 1.87224 -0.00033 0.00000 -0.00652 -0.00650 1.86574 A34 1.53717 0.00144 0.00000 0.00836 0.00786 1.54503 A35 1.81099 0.00234 0.00000 0.03138 0.03131 1.84230 A36 2.26379 -0.00235 0.00000 -0.03653 -0.03635 2.22744 A37 1.90430 -0.00096 0.00000 -0.00064 -0.00088 1.90342 A38 1.97478 0.00161 0.00000 0.02146 0.02098 1.99575 A39 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A40 2.06416 -0.00015 0.00000 0.00345 0.00333 2.06749 A41 2.09462 0.00001 0.00000 -0.00354 -0.00381 2.09080 A42 2.06413 -0.00015 0.00000 0.00346 0.00334 2.06747 A43 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A44 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A45 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A47 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A48 1.87260 0.00166 0.00000 0.00327 0.00294 1.87553 A49 1.96627 -0.00221 0.00000 -0.04332 -0.04328 1.92299 A50 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A51 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A52 1.06644 -0.00019 0.00000 -0.00779 -0.00788 1.05857 A53 1.81102 -0.00015 0.00000 -0.00276 -0.00275 1.80826 A54 1.81098 -0.00015 0.00000 -0.00276 -0.00275 1.80823 A55 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 D1 -1.20028 -0.00110 0.00000 -0.01961 -0.01940 -1.21967 D2 -2.97773 -0.00069 0.00000 -0.02614 -0.02613 -3.00386 D3 0.57590 0.00147 0.00000 -0.00841 -0.00829 0.56762 D4 0.97362 -0.00100 0.00000 -0.01192 -0.01184 0.96178 D5 -0.80383 -0.00059 0.00000 -0.01845 -0.01858 -0.82241 D6 2.74980 0.00157 0.00000 -0.00072 -0.00073 2.74907 D7 2.97581 -0.00111 0.00000 -0.01641 -0.01627 2.95955 D8 1.19836 -0.00070 0.00000 -0.02294 -0.02300 1.17536 D9 -1.53119 0.00147 0.00000 -0.00520 -0.00516 -1.53635 D10 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D11 2.16538 -0.00007 0.00000 -0.00197 -0.00188 2.16350 D12 -2.08964 0.00004 0.00000 0.00212 0.00217 -2.08748 D13 -2.16567 0.00007 0.00000 0.00204 0.00196 -2.16372 D14 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D15 2.02801 0.00011 0.00000 0.00413 0.00408 2.03209 D16 2.08934 -0.00004 0.00000 -0.00204 -0.00209 2.08725 D17 -2.02833 -0.00011 0.00000 -0.00405 -0.00400 -2.03234 D18 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D19 -1.74702 -0.00017 0.00000 -0.02739 -0.02742 -1.77445 D20 0.44423 -0.00046 0.00000 -0.02556 -0.02578 0.41845 D21 2.51219 -0.00020 0.00000 -0.02316 -0.02327 2.48892 D22 -2.87244 -0.00103 0.00000 -0.02577 -0.02591 -2.89835 D23 1.12054 0.00101 0.00000 0.01167 0.01144 1.13198 D24 -0.89375 0.00115 0.00000 0.00067 0.00065 -0.89310 D25 -0.83648 -0.00107 0.00000 -0.02327 -0.02350 -0.85999 D26 -3.12669 0.00097 0.00000 0.01418 0.01385 -3.11284 D27 1.14221 0.00111 0.00000 0.00317 0.00306 1.14527 D28 1.29048 -0.00100 0.00000 -0.02569 -0.02574 1.26475 D29 -0.99972 0.00104 0.00000 0.01175 0.01161 -0.98811 D30 -3.01401 0.00118 0.00000 0.00075 0.00083 -3.01318 D31 -0.60679 -0.00163 0.00000 0.00765 0.00753 -0.59927 D32 2.73997 -0.00045 0.00000 0.04465 0.04463 2.78459 D33 1.14855 -0.00144 0.00000 -0.00817 -0.00829 1.14026 D34 -1.78788 -0.00026 0.00000 0.02883 0.02881 -1.75907 D35 2.96562 0.00042 0.00000 0.02215 0.02187 2.98749 D36 0.02919 0.00160 0.00000 0.05915 0.05897 0.08816 D37 1.20032 0.00110 0.00000 0.01962 0.01941 1.21972 D38 -0.97358 0.00100 0.00000 0.01194 0.01186 -0.96172 D39 -2.97576 0.00111 0.00000 0.01642 0.01628 -2.95948 D40 2.97780 0.00069 0.00000 0.02615 0.02614 3.00394 D41 0.80391 0.00059 0.00000 0.01846 0.01859 0.82250 D42 -1.19828 0.00070 0.00000 0.02295 0.02301 -1.17527 D43 -0.57567 -0.00147 0.00000 0.00834 0.00822 -0.56745 D44 -2.74956 -0.00157 0.00000 0.00065 0.00067 -2.74889 D45 1.53144 -0.00147 0.00000 0.00514 0.00509 1.53653 D46 -1.12055 -0.00101 0.00000 -0.01168 -0.01144 -1.13199 D47 2.87244 0.00103 0.00000 0.02575 0.02589 2.89834 D48 0.89374 -0.00115 0.00000 -0.00068 -0.00066 0.89307 D49 3.12669 -0.00097 0.00000 -0.01419 -0.01386 3.11283 D50 0.83649 0.00107 0.00000 0.02324 0.02348 0.85998 D51 -1.14221 -0.00111 0.00000 -0.00318 -0.00308 -1.14529 D52 0.99972 -0.00104 0.00000 -0.01176 -0.01162 0.98810 D53 -1.29048 0.00100 0.00000 0.02567 0.02572 -1.26476 D54 3.01400 -0.00118 0.00000 -0.00076 -0.00084 3.01316 D55 -2.74004 0.00045 0.00000 -0.04461 -0.04459 -2.78463 D56 0.60668 0.00163 0.00000 -0.00760 -0.00748 0.59920 D57 1.78802 0.00026 0.00000 -0.02887 -0.02886 1.75916 D58 -1.14845 0.00144 0.00000 0.00814 0.00825 -1.14019 D59 -0.02910 -0.00160 0.00000 -0.05920 -0.05901 -0.08811 D60 -2.96556 -0.00042 0.00000 -0.02219 -0.02190 -2.98747 D61 -0.44400 0.00046 0.00000 0.02550 0.02572 -0.41828 D62 1.74725 0.00017 0.00000 0.02732 0.02736 1.77460 D63 -2.51196 0.00020 0.00000 0.02310 0.02321 -2.48875 D64 -0.48459 0.00060 0.00000 0.03154 0.03152 -0.45307 D65 1.23125 0.00048 0.00000 0.02849 0.02849 1.25974 D66 0.48449 -0.00060 0.00000 -0.03151 -0.03150 0.45300 D67 -1.23141 -0.00048 0.00000 -0.02846 -0.02846 -1.25987 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.78484 0.00053 0.00000 -0.01256 -0.01252 1.77232 D70 -1.95128 -0.00209 0.00000 -0.03283 -0.03265 -1.98394 D71 -1.78507 -0.00053 0.00000 0.01270 0.01266 -1.77241 D72 -0.00023 0.00000 0.00000 0.00013 0.00013 -0.00010 D73 2.54683 -0.00262 0.00000 -0.02014 -0.02000 2.52684 D74 1.95131 0.00209 0.00000 0.03282 0.03264 1.98395 D75 -2.54703 0.00262 0.00000 0.02025 0.02011 -2.52692 D76 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D77 1.94286 -0.00021 0.00000 -0.01922 -0.01915 1.92371 D78 -2.70227 0.00289 0.00000 0.00991 0.01042 -2.69184 D79 -0.04864 -0.00057 0.00000 -0.02684 -0.02686 -0.07550 D80 -1.94285 0.00021 0.00000 0.01923 0.01915 -1.92370 D81 0.04859 0.00057 0.00000 0.02687 0.02689 0.07548 D82 2.70243 -0.00289 0.00000 -0.00999 -0.01051 2.69192 D83 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D84 2.93783 -0.00118 0.00000 -0.03715 -0.03731 2.90053 D85 -2.93781 0.00118 0.00000 0.03712 0.03728 -2.90053 D86 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D87 2.14114 0.00278 0.00000 0.06253 0.06259 2.20373 D88 -1.98532 0.00028 0.00000 0.02241 0.02244 -1.96288 D89 0.07755 0.00102 0.00000 0.04308 0.04324 0.12080 D90 0.47032 0.00106 0.00000 0.01262 0.01266 0.48298 D91 1.57184 0.00082 0.00000 0.00368 0.00365 1.57549 D92 2.59084 0.00012 0.00000 0.00446 0.00450 2.59534 D93 -2.59082 -0.00012 0.00000 -0.00448 -0.00451 -2.59534 D94 -1.57184 -0.00082 0.00000 -0.00368 -0.00365 -1.57550 D95 -0.47032 -0.00106 0.00000 -0.01262 -0.01266 -0.48298 D96 -0.07754 -0.00102 0.00000 -0.04309 -0.04326 -0.12079 D97 -2.14112 -0.00278 0.00000 -0.06254 -0.06260 -2.20372 D98 1.98534 -0.00028 0.00000 -0.02243 -0.02245 1.96289 Item Value Threshold Converged? Maximum Force 0.005756 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117853 0.001800 NO RMS Displacement 0.027483 0.001200 NO Predicted change in Energy=-1.624626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721186 0.778944 1.438228 2 6 0 -1.169889 1.364024 0.115183 3 6 0 -1.170138 -1.363976 0.114847 4 6 0 -0.721252 -0.779310 1.438010 5 1 0 0.261923 1.181721 1.705977 6 1 0 -1.410800 1.141483 2.213131 7 1 0 0.261851 -1.182253 1.705528 8 1 0 -1.410802 -1.142007 2.212897 9 6 0 0.731462 0.693986 -1.002685 10 1 0 0.455202 1.351544 -1.809626 11 6 0 0.731412 -0.693761 -1.002900 12 1 0 0.455032 -1.351071 -1.810001 13 1 0 -1.061739 -2.442983 0.015082 14 1 0 -1.061310 2.443040 0.015707 15 6 0 -2.111636 -0.703319 -0.658632 16 1 0 -2.677183 -1.243917 -1.415083 17 6 0 -2.111517 0.703735 -0.658458 18 1 0 -2.676958 1.244617 -1.414784 19 8 0 1.797861 1.148467 -0.231304 20 6 0 2.415329 -0.000164 0.342009 21 1 0 3.488958 -0.000178 0.109286 22 1 0 2.263523 -0.000323 1.429242 23 8 0 1.797758 -1.148571 -0.231653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.558319 2.728000 0.000000 4 C 1.558254 2.558326 1.514626 0.000000 5 H 1.095637 2.148010 3.326118 2.209996 0.000000 6 H 1.098853 2.123429 3.276894 2.183056 1.748378 7 H 2.210001 3.326050 2.147995 1.095637 2.363974 8 H 2.183057 3.276986 2.123441 1.098853 2.907694 9 C 2.841735 2.305149 3.016649 3.199683 2.791988 10 H 3.501473 2.519120 3.703968 4.058537 3.525005 11 C 3.199688 3.016543 2.305307 2.841759 3.328042 12 H 4.058502 3.703841 2.519203 3.501447 4.337560 13 H 3.538662 3.809858 1.089018 2.215505 4.213037 14 H 2.215506 1.089018 3.809861 3.538662 2.489755 15 C 2.920150 2.399913 1.386058 2.516913 3.844285 16 H 4.007402 3.378610 2.150880 3.490224 4.925756 17 C 2.516896 1.386060 2.399921 2.920178 3.384115 18 H 3.490211 2.150886 3.378614 4.007431 4.287204 19 O 3.044582 2.995673 3.903999 3.584531 2.472502 20 C 3.412686 3.842688 3.842807 3.412686 2.809701 21 H 4.483127 4.854476 4.854601 4.483126 3.789467 22 H 3.084773 3.921290 3.921379 3.084766 2.340986 23 O 3.584535 3.903890 2.995809 3.044592 3.397566 6 7 8 9 10 6 H 0.000000 7 H 2.907778 0.000000 8 H 2.283490 1.748374 0.000000 9 C 3.889860 3.327946 4.277866 0.000000 10 H 4.439444 4.337490 5.087284 1.076966 0.000000 11 C 4.277855 2.791898 3.889905 1.387747 2.215936 12 H 5.087213 3.524877 4.439454 2.215949 2.702615 13 H 4.219201 2.489766 2.577746 3.753930 4.475389 14 H 2.577763 4.212956 4.219283 2.703765 2.612090 15 C 3.484464 3.384091 2.988193 3.186541 3.483663 16 H 4.523029 4.287183 3.844002 3.942638 4.087042 17 C 2.988084 3.844250 3.484601 2.863759 2.886675 18 H 3.843899 4.925713 4.523185 3.477118 3.158759 19 O 4.033710 3.397484 4.638524 1.392403 2.082084 20 C 4.409503 2.809624 4.409456 2.263946 3.209166 21 H 5.453180 3.789394 5.453127 3.053216 3.835760 22 H 3.926685 2.340936 3.926604 2.956949 3.948144 23 O 4.638551 2.472410 4.033698 2.264176 3.247003 11 12 13 14 15 11 C 0.000000 12 H 1.076965 0.000000 13 H 2.703970 2.612239 0.000000 14 H 3.753789 4.475241 4.886023 0.000000 15 C 2.863832 2.886697 2.140702 3.384892 0.000000 16 H 3.477223 3.158830 2.468358 4.272219 1.088259 17 C 3.186515 3.483597 3.384896 2.140704 1.407054 18 H 3.942581 4.086949 4.272218 2.468368 2.164673 19 O 2.264173 3.247024 4.597448 3.148300 4.346940 20 C 2.263942 3.209184 4.261953 4.261777 4.689256 21 H 3.053207 3.835789 5.165753 5.165560 5.696557 22 H 2.956947 3.948146 4.361628 4.361493 4.898514 23 O 1.392397 2.082091 3.148508 4.597296 3.957767 16 17 18 19 20 16 H 0.000000 17 C 2.164673 0.000000 18 H 2.488534 1.088258 0.000000 19 O 5.210647 3.957711 4.629673 0.000000 20 C 5.528831 4.689215 5.528760 1.424538 0.000000 21 H 6.472393 5.696511 6.472312 2.072486 1.098562 22 H 5.835005 4.898486 5.834956 2.072191 1.097780 23 O 4.629761 4.346910 5.210588 2.297038 1.424542 21 22 23 21 H 0.000000 22 H 1.801103 0.000000 23 O 2.072487 2.072193 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 -0.771119 0.779022 1.417515 2 6 0 -1.183470 1.363996 0.082646 3 6 0 -1.183625 -1.364004 0.082496 4 6 0 -0.771131 -0.779232 1.417405 5 1 0 0.204282 1.181850 1.712036 6 1 0 -1.481690 1.141592 2.173232 7 1 0 0.204296 -1.182124 1.711752 8 1 0 -1.481615 -1.141898 2.173159 9 6 0 0.747779 0.693942 -0.982728 10 1 0 0.493683 1.351435 -1.796973 11 6 0 0.747778 -0.693805 -0.982847 12 1 0 0.493606 -1.351180 -1.797162 13 1 0 -1.072503 -2.443015 -0.014190 14 1 0 -1.072243 2.443008 -0.013897 15 6 0 -2.103626 -0.703432 -0.716503 16 1 0 -2.648245 -1.244101 -1.488108 17 6 0 -2.103555 0.703622 -0.716425 18 1 0 -2.648105 1.244433 -1.487978 19 8 0 1.792657 1.148512 -0.182488 20 6 0 2.394241 -0.000059 0.407587 21 1 0 3.473836 -0.000054 0.204330 22 1 0 2.212742 -0.000147 1.490259 23 8 0 1.792634 -1.148526 -0.182678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097706 1.0247895 0.9593733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1161476705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Exo\TS B3Lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000026 0.005300 -0.000008 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546728 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.000470070 -0.000036406 0.000448277 2 6 0.000989757 0.000059418 -0.000512540 3 6 0.000989027 -0.000057499 -0.000512770 4 6 -0.000470244 0.000035901 0.000447527 5 1 -0.000232222 0.000223380 -0.000410196 6 1 0.000005033 -0.000012738 0.000041892 7 1 -0.000232182 -0.000223045 -0.000409371 8 1 0.000004608 0.000012698 0.000041667 9 6 -0.000533310 0.001378463 0.001108159 10 1 0.000289792 -0.000356676 -0.000552311 11 6 -0.000532839 -0.001380049 0.001107472 12 1 0.000290489 0.000356735 -0.000551784 13 1 -0.000295670 -0.000081702 0.000328007 14 1 -0.000296684 0.000081897 0.000328890 15 6 -0.001319746 0.000251089 -0.000000830 16 1 -0.000001637 0.000008946 -0.000053603 17 6 -0.001321027 -0.000251305 -0.000002083 18 1 -0.000001860 -0.000008947 -0.000053421 19 8 0.001352188 -0.000041620 -0.000356335 20 6 0.000131917 -0.000000019 -0.000641087 21 1 0.000049515 -0.000000106 0.000215523 22 1 0.000253665 -0.000000235 0.000345192 23 8 0.001351501 0.000041822 -0.000356274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380049 RMS 0.000542938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012779 RMS 0.000248919 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18889 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40706 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R5 R9 D75 D73 D78 1 0.55811 0.55806 -0.17998 0.17997 -0.14543 D82 R17 D69 D71 D31 1 0.14543 -0.13255 -0.11201 0.11200 0.10535 RFO step: Lambda0=3.111366316D-06 Lambda=-2.23859876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858470 RMS(Int)= 0.00007740 Iteration 2 RMS(Cart)= 0.00006935 RMS(Int)= 0.00004398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00009 0.00000 0.00073 0.00070 2.86293 R2 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R3 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R4 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R5 4.35610 0.00064 0.00000 0.02364 0.02367 4.37977 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.61927 0.00101 0.00000 0.00045 0.00045 2.61973 R8 2.86223 0.00009 0.00000 0.00075 0.00071 2.86294 R9 4.35640 0.00064 0.00000 0.02321 0.02323 4.37963 R10 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R11 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 4.42382 0.00052 0.00000 -0.00057 -0.00058 4.42324 R15 4.42373 0.00052 0.00000 -0.00047 -0.00049 4.42324 R16 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R17 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R18 2.63126 0.00053 0.00000 0.00101 0.00108 2.63234 R19 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R20 2.63125 0.00053 0.00000 0.00105 0.00111 2.63236 R21 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R22 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66084 R23 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R24 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69276 R25 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R26 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R27 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 A1 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A2 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90987 A3 1.87825 -0.00003 0.00000 0.00160 0.00162 1.87987 A4 1.94732 -0.00006 0.00000 0.00254 0.00254 1.94986 A5 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A6 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A7 1.63782 -0.00025 0.00000 -0.00367 -0.00368 1.63413 A8 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A9 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A10 1.73297 0.00002 0.00000 0.00630 0.00630 1.73927 A11 1.72259 0.00058 0.00000 0.00434 0.00436 1.72695 A12 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A13 1.63773 -0.00025 0.00000 -0.00355 -0.00357 1.63416 A14 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A15 2.09997 -0.00011 0.00000 -0.00064 -0.00064 2.09933 A16 1.73304 0.00002 0.00000 0.00627 0.00626 1.73930 A17 1.72253 0.00058 0.00000 0.00443 0.00445 1.72698 A18 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A19 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A20 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A21 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A22 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90986 A23 1.87827 -0.00003 0.00000 0.00158 0.00159 1.87986 A24 1.84366 0.00003 0.00000 0.00028 0.00029 1.84396 A25 2.15639 0.00021 0.00000 -0.00161 -0.00163 2.15476 A26 2.15645 0.00021 0.00000 -0.00167 -0.00170 2.15475 A27 1.54509 0.00016 0.00000 -0.00010 -0.00014 1.54496 A28 1.86577 -0.00010 0.00000 -0.00148 -0.00149 1.86428 A29 1.84230 0.00054 0.00000 0.01950 0.01953 1.86183 A30 2.22741 -0.00024 0.00000 -0.00791 -0.00791 2.21950 A31 1.99573 0.00010 0.00000 -0.00078 -0.00084 1.99489 A32 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A33 1.86574 -0.00010 0.00000 -0.00141 -0.00141 1.86432 A34 1.54503 0.00016 0.00000 0.00003 -0.00001 1.54503 A35 1.84230 0.00054 0.00000 0.01951 0.01955 1.86185 A36 2.22744 -0.00024 0.00000 -0.00797 -0.00797 2.21947 A37 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A38 1.99575 0.00010 0.00000 -0.00082 -0.00088 1.99487 A39 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A40 2.06749 -0.00010 0.00000 0.00025 0.00025 2.06773 A41 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A42 2.06747 -0.00010 0.00000 0.00028 0.00027 2.06775 A43 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A44 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A47 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91911 A48 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A49 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91989 A50 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91579 A51 1.91640 -0.00023 0.00000 0.00260 0.00272 1.91911 A52 1.05857 -0.00018 0.00000 0.00275 0.00274 1.06131 A53 1.80826 0.00013 0.00000 0.01442 0.01438 1.82264 A54 1.80823 0.00013 0.00000 0.01445 0.01441 1.82264 A55 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 D1 -1.21967 -0.00022 0.00000 -0.00321 -0.00322 -1.22290 D2 -3.00386 -0.00011 0.00000 -0.00812 -0.00812 -3.01198 D3 0.56762 0.00029 0.00000 -0.00047 -0.00048 0.56714 D4 0.96178 -0.00025 0.00000 -0.00329 -0.00331 0.95846 D5 -0.82241 -0.00014 0.00000 -0.00820 -0.00821 -0.83062 D6 2.74907 0.00025 0.00000 -0.00055 -0.00056 2.74850 D7 2.95955 -0.00023 0.00000 -0.00464 -0.00465 2.95490 D8 1.17536 -0.00012 0.00000 -0.00955 -0.00955 1.16581 D9 -1.53635 0.00027 0.00000 -0.00190 -0.00190 -1.53825 D10 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00002 D11 2.16350 0.00000 0.00000 -0.00405 -0.00408 2.15942 D12 -2.08748 0.00000 0.00000 -0.00220 -0.00222 -2.08969 D13 -2.16372 0.00000 0.00000 0.00432 0.00435 -2.15937 D14 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 D15 2.03209 0.00000 0.00000 0.00199 0.00200 2.03409 D16 2.08725 0.00000 0.00000 0.00248 0.00250 2.08975 D17 -2.03234 0.00000 0.00000 -0.00170 -0.00171 -2.03404 D18 -0.00012 0.00000 0.00000 0.00015 0.00015 0.00003 D19 -1.77445 -0.00016 0.00000 -0.00502 -0.00499 -1.77943 D20 0.41845 -0.00011 0.00000 -0.00621 -0.00619 0.41226 D21 2.48892 -0.00013 0.00000 -0.00465 -0.00463 2.48429 D22 -2.89835 -0.00017 0.00000 -0.00767 -0.00768 -2.90604 D23 1.13198 0.00004 0.00000 0.00112 0.00111 1.13309 D24 -0.89310 0.00003 0.00000 -0.00654 -0.00654 -0.89963 D25 -0.85999 -0.00022 0.00000 -0.00933 -0.00936 -0.86934 D26 -3.11284 -0.00001 0.00000 -0.00055 -0.00056 -3.11341 D27 1.14527 -0.00002 0.00000 -0.00821 -0.00821 1.13706 D28 1.26475 -0.00010 0.00000 -0.00700 -0.00701 1.25774 D29 -0.98811 0.00011 0.00000 0.00179 0.00179 -0.98632 D30 -3.01318 0.00010 0.00000 -0.00588 -0.00586 -3.01904 D31 -0.59927 -0.00025 0.00000 0.00050 0.00050 -0.59876 D32 2.78459 -0.00015 0.00000 0.00188 0.00189 2.78648 D33 1.14026 -0.00022 0.00000 -0.00131 -0.00132 1.13894 D34 -1.75907 -0.00012 0.00000 0.00007 0.00007 -1.75900 D35 2.98749 0.00015 0.00000 0.00870 0.00870 2.99618 D36 0.08816 0.00025 0.00000 0.01008 0.01008 0.09825 D37 1.21972 0.00022 0.00000 0.00316 0.00317 1.22289 D38 -0.96172 0.00025 0.00000 0.00323 0.00325 -0.95847 D39 -2.95948 0.00023 0.00000 0.00457 0.00458 -2.95490 D40 3.00394 0.00011 0.00000 0.00808 0.00808 3.01202 D41 0.82250 0.00014 0.00000 0.00815 0.00816 0.83066 D42 -1.17527 0.00012 0.00000 0.00949 0.00949 -1.16577 D43 -0.56745 -0.00029 0.00000 0.00025 0.00026 -0.56720 D44 -2.74889 -0.00025 0.00000 0.00033 0.00034 -2.74856 D45 1.53653 -0.00027 0.00000 0.00167 0.00167 1.53820 D46 -1.13199 -0.00004 0.00000 -0.00110 -0.00109 -1.13308 D47 2.89834 0.00017 0.00000 0.00769 0.00771 2.90605 D48 0.89307 -0.00003 0.00000 0.00657 0.00657 0.89964 D49 3.11283 0.00001 0.00000 0.00057 0.00058 3.11342 D50 0.85998 0.00022 0.00000 0.00936 0.00938 0.86936 D51 -1.14529 0.00002 0.00000 0.00823 0.00824 -1.13705 D52 0.98810 -0.00011 0.00000 -0.00177 -0.00177 0.98632 D53 -1.26476 0.00010 0.00000 0.00702 0.00702 -1.25774 D54 3.01316 -0.00010 0.00000 0.00590 0.00588 3.01904 D55 -2.78463 0.00015 0.00000 -0.00181 -0.00182 -2.78645 D56 0.59920 0.00025 0.00000 -0.00037 -0.00038 0.59882 D57 1.75916 0.00012 0.00000 -0.00018 -0.00017 1.75899 D58 -1.14019 0.00022 0.00000 0.00126 0.00127 -1.13892 D59 -0.08811 -0.00025 0.00000 -0.01020 -0.01020 -0.09831 D60 -2.98747 -0.00015 0.00000 -0.00876 -0.00875 -2.99622 D61 -0.41828 0.00011 0.00000 0.00601 0.00599 -0.41229 D62 1.77460 0.00015 0.00000 0.00483 0.00480 1.77940 D63 -2.48875 0.00013 0.00000 0.00445 0.00442 -2.48433 D64 -0.45307 0.00014 0.00000 0.00683 0.00680 -0.44627 D65 1.25974 0.00019 0.00000 0.01634 0.01635 1.27609 D66 0.45300 -0.00014 0.00000 -0.00674 -0.00672 0.44628 D67 -1.25987 -0.00019 0.00000 -0.01619 -0.01621 -1.27608 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.77232 0.00001 0.00000 -0.00488 -0.00489 1.76743 D70 -1.98394 -0.00049 0.00000 -0.02158 -0.02159 -2.00553 D71 -1.77241 -0.00001 0.00000 0.00509 0.00510 -1.76731 D72 -0.00010 0.00000 0.00000 0.00021 0.00021 0.00011 D73 2.52684 -0.00050 0.00000 -0.01649 -0.01649 2.51034 D74 1.98395 0.00049 0.00000 0.02154 0.02155 2.00550 D75 -2.52692 0.00050 0.00000 0.01666 0.01666 -2.51026 D76 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D77 1.92371 -0.00006 0.00000 -0.01630 -0.01625 1.90746 D78 -2.69184 0.00041 0.00000 -0.00728 -0.00724 -2.69908 D79 -0.07550 -0.00013 0.00000 -0.02411 -0.02411 -0.09962 D80 -1.92370 0.00006 0.00000 0.01629 0.01623 -1.90746 D81 0.07548 0.00013 0.00000 0.02418 0.02418 0.09966 D82 2.69192 -0.00041 0.00000 0.00712 0.00708 2.69900 D83 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D84 2.90053 -0.00009 0.00000 -0.00132 -0.00132 2.89921 D85 -2.90053 0.00009 0.00000 0.00128 0.00128 -2.89925 D86 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D87 2.20373 0.00038 0.00000 0.03726 0.03721 2.24094 D88 -1.96288 0.00043 0.00000 0.03502 0.03498 -1.92791 D89 0.12080 0.00025 0.00000 0.03863 0.03865 0.15945 D90 0.48298 0.00017 0.00000 -0.00301 -0.00315 0.47983 D91 1.57549 0.00002 0.00000 0.00409 0.00409 1.57958 D92 2.59534 0.00007 0.00000 -0.00356 -0.00363 2.59171 D93 -2.59534 -0.00007 0.00000 0.00355 0.00361 -2.59172 D94 -1.57550 -0.00002 0.00000 -0.00409 -0.00409 -1.57958 D95 -0.48298 -0.00017 0.00000 0.00302 0.00315 -0.47983 D96 -0.12079 -0.00025 0.00000 -0.03865 -0.03867 -0.15946 D97 -2.20372 -0.00038 0.00000 -0.03728 -0.03723 -2.24095 D98 1.96289 -0.00043 0.00000 -0.03505 -0.03501 1.92788 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043430 0.001800 NO RMS Displacement 0.008571 0.001200 NO Predicted change in Energy=-1.122535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726345 0.779049 1.439260 2 6 0 -1.176580 1.364981 0.116689 3 6 0 -1.176696 -1.364884 0.116282 4 6 0 -0.726429 -0.779376 1.439036 5 1 0 0.257085 1.184355 1.701432 6 1 0 -1.413259 1.141635 2.216630 7 1 0 0.256950 -1.184863 1.701111 8 1 0 -1.413404 -1.142113 2.216280 9 6 0 0.739984 0.694505 -1.000834 10 1 0 0.460782 1.345471 -1.812499 11 6 0 0.739882 -0.694327 -1.001015 12 1 0 0.460670 -1.345011 -1.812906 13 1 0 -1.074796 -2.445042 0.021672 14 1 0 -1.074536 2.445150 0.022359 15 6 0 -2.119079 -0.703823 -0.656218 16 1 0 -2.684646 -1.243845 -1.413142 17 6 0 -2.118999 0.704231 -0.656019 18 1 0 -2.684501 1.244529 -1.412796 19 8 0 1.820843 1.147967 -0.248178 20 6 0 2.426966 -0.000192 0.339030 21 1 0 3.504560 -0.000219 0.127836 22 1 0 2.256734 -0.000330 1.424489 23 8 0 1.820715 -1.148117 -0.248496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514999 0.000000 3 C 2.559207 2.729866 0.000000 4 C 1.558425 2.559200 1.515004 0.000000 5 H 1.095510 2.144628 3.326717 2.211875 0.000000 6 H 1.098919 2.125006 3.278729 2.183271 1.748514 7 H 2.211874 3.326726 2.144629 1.095508 2.369218 8 H 2.183271 3.278703 2.125006 1.098918 2.909992 9 C 2.848039 2.317674 3.026994 3.205566 2.788438 10 H 3.507712 2.530435 3.707769 4.061640 3.523515 11 C 3.205558 3.027018 2.317600 2.848008 3.326523 12 H 4.061677 3.707827 2.530440 3.507745 4.334710 13 H 3.539172 3.812568 1.089071 2.214661 4.215214 14 H 2.214665 1.089071 3.812561 3.539170 2.486384 15 C 2.920555 2.401175 1.386306 2.516996 3.843160 16 H 4.007897 3.379441 2.151209 3.490739 4.924480 17 C 2.516998 1.386299 2.401171 2.920547 3.381401 18 H 3.490741 2.151200 3.379436 4.007890 4.284269 19 O 3.077615 3.027336 3.928421 3.612470 2.499528 20 C 3.429445 3.859880 3.859842 3.429438 2.822707 21 H 4.497516 4.876163 4.876125 4.497510 3.798093 22 H 3.083247 3.919446 3.919421 3.083243 2.340678 23 O 3.612479 3.928460 3.027296 3.077609 3.418711 6 7 8 9 10 6 H 0.000000 7 H 2.909974 0.000000 8 H 2.283748 1.748516 0.000000 9 C 3.897237 3.326537 4.284865 0.000000 10 H 4.448310 4.334696 5.092318 1.077270 0.000000 11 C 4.284858 2.788429 3.897197 1.388831 2.212956 12 H 5.092365 3.523559 4.448332 2.212940 2.690482 13 H 4.218608 2.486386 2.574604 3.767718 4.482206 14 H 2.574628 4.215218 4.218599 2.721060 2.633097 15 C 3.486711 3.381407 2.990204 3.201300 3.491744 16 H 4.525725 4.284278 3.846961 3.956676 4.093624 17 C 2.990235 3.843159 3.486682 2.879718 2.898950 18 H 3.846996 4.924479 4.525698 3.492755 3.172185 19 O 4.066292 3.418711 4.666730 1.392973 2.082276 20 C 4.424532 2.822708 4.424533 2.263570 3.210259 21 H 5.463683 3.798097 5.463688 3.065847 3.852319 22 H 3.924337 2.340679 3.924349 2.943725 3.938872 23 O 4.666733 2.499536 4.066286 2.264784 3.242453 11 12 13 14 15 11 C 0.000000 12 H 1.077273 0.000000 13 H 2.721020 2.633135 0.000000 14 H 3.767721 4.482229 4.890193 0.000000 15 C 2.879693 2.898992 2.140539 3.386379 0.000000 16 H 3.492737 3.172232 2.468437 4.273382 1.088313 17 C 3.201279 3.491772 3.386377 2.140537 1.408053 18 H 3.956655 4.093642 4.273381 2.468430 2.165222 19 O 2.264793 3.242435 4.622474 3.184194 4.372483 20 C 2.263580 3.210247 4.282563 4.282581 4.706606 21 H 3.065866 3.852299 5.192199 5.192213 5.721460 22 H 2.943729 3.938876 4.363899 4.363909 4.896119 23 O 1.392986 2.082275 3.184178 4.622490 3.985675 16 17 18 19 20 16 H 0.000000 17 C 2.165223 0.000000 18 H 2.488373 1.088313 0.000000 19 O 5.232335 3.985673 4.654437 0.000000 20 C 5.544849 4.706606 5.544846 1.424945 0.000000 21 H 6.498267 5.721459 6.498263 2.072347 1.098094 22 H 5.832299 4.896117 5.832295 2.075187 1.098727 23 O 4.654443 4.372484 5.232334 2.296084 1.424942 21 22 23 21 H 0.000000 22 H 1.799549 0.000000 23 O 2.072349 2.075189 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 -0.787449 0.779242 1.416194 2 6 0 -1.194064 1.364935 0.079463 3 6 0 -1.194016 -1.364931 0.079496 4 6 0 -0.787440 -0.779183 1.416221 5 1 0 0.186823 1.184650 1.710437 6 1 0 -1.499528 1.141912 2.170540 7 1 0 0.186830 -1.184568 1.710498 8 1 0 -1.499535 -1.141837 2.170557 9 6 0 0.758183 0.694394 -0.974443 10 1 0 0.505737 1.345212 -1.794941 11 6 0 0.758164 -0.694437 -0.974402 12 1 0 0.505786 -1.345269 -1.794914 13 1 0 -1.089006 -2.445098 -0.011543 14 1 0 -1.089039 2.445094 -0.011643 15 6 0 -2.110573 -0.704051 -0.723626 16 1 0 -2.650961 -1.244229 -1.498618 17 6 0 -2.110578 0.704002 -0.723654 18 1 0 -2.650965 1.244144 -1.498672 19 8 0 1.813731 1.148043 -0.186790 20 6 0 2.400318 0.000015 0.420182 21 1 0 3.484263 0.000019 0.244471 22 1 0 2.194550 0.000042 1.499469 23 8 0 1.813740 -1.148041 -0.186739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093551 1.0139436 0.9497340 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6370908680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Exo\TS B3Lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000047 0.002112 -0.000011 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665586 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000512 -0.000014528 0.000016722 2 6 -0.000351072 -0.000045212 -0.000027148 3 6 -0.000355189 0.000046973 -0.000025587 4 6 0.000000428 0.000014137 0.000015139 5 1 0.000009786 -0.000089593 0.000076500 6 1 -0.000023725 -0.000003133 -0.000048482 7 1 0.000010448 0.000089416 0.000077226 8 1 -0.000023764 0.000003080 -0.000048324 9 6 0.000279296 -0.000243360 0.000053426 10 1 -0.000050423 0.000006297 0.000045194 11 6 0.000285862 0.000243278 0.000051291 12 1 -0.000052257 -0.000006477 0.000046814 13 1 0.000035303 0.000006184 0.000010688 14 1 0.000033740 -0.000005930 0.000011854 15 6 0.000042471 -0.000064139 0.000007266 16 1 -0.000015658 -0.000007313 0.000024465 17 6 0.000038590 0.000063597 0.000006813 18 1 -0.000015903 0.000007174 0.000024723 19 8 0.000164328 -0.000157063 0.000211534 20 6 0.000090998 -0.000000179 -0.000600837 21 1 -0.000070672 -0.000000286 -0.000028880 22 1 -0.000195862 0.000000032 -0.000112230 23 8 0.000162762 0.000157044 0.000211835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600837 RMS 0.000132842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322462 RMS 0.000061899 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.56342 -0.56324 -0.17304 0.17300 0.14704 D82 R17 D71 D69 D31 1 -0.14700 0.13292 -0.11388 0.11384 -0.10522 RFO step: Lambda0=2.378659685D-06 Lambda=-7.94472188D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185915 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86293 -0.00004 0.00000 0.00028 0.00028 2.86322 R2 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R3 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R4 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R5 4.37977 0.00024 0.00000 -0.00269 -0.00269 4.37707 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R8 2.86294 -0.00004 0.00000 0.00025 0.00025 2.86320 R9 4.37963 0.00024 0.00000 -0.00207 -0.00207 4.37756 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R11 2.61974 -0.00006 0.00000 0.00040 0.00040 2.62014 R12 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R13 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 4.42324 0.00003 0.00000 0.01168 0.01168 4.43492 R15 4.42324 0.00003 0.00000 0.01169 0.01169 4.43494 R16 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R17 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R18 2.63234 -0.00001 0.00000 -0.00013 -0.00013 2.63221 R19 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03577 R20 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R21 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R22 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R23 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R24 2.69276 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R25 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 A1 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A2 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A3 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A4 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A5 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A6 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A7 1.63413 -0.00006 0.00000 0.00090 0.00090 1.63504 A8 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A9 2.09935 0.00002 0.00000 -0.00035 -0.00036 2.09899 A10 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A11 1.72695 0.00007 0.00000 0.00052 0.00052 1.72746 A12 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A13 1.63416 -0.00006 0.00000 0.00078 0.00078 1.63493 A14 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A15 2.09933 0.00002 0.00000 -0.00029 -0.00029 2.09904 A16 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A17 1.72698 0.00007 0.00000 0.00039 0.00039 1.72737 A18 2.08076 -0.00001 0.00000 -0.00003 -0.00004 2.08072 A19 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A20 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A21 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90738 A22 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A23 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A24 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A25 2.15476 0.00002 0.00000 0.00106 0.00105 2.15580 A26 2.15475 0.00002 0.00000 0.00108 0.00107 2.15582 A27 1.54496 -0.00007 0.00000 -0.00020 -0.00020 1.54475 A28 1.86428 -0.00002 0.00000 0.00003 0.00002 1.86431 A29 1.86183 0.00011 0.00000 0.00300 0.00300 1.86483 A30 2.21950 0.00003 0.00000 -0.00107 -0.00107 2.21843 A31 1.99489 -0.00001 0.00000 -0.00018 -0.00019 1.99470 A32 1.90251 -0.00002 0.00000 -0.00030 -0.00030 1.90221 A33 1.86432 -0.00002 0.00000 -0.00012 -0.00012 1.86420 A34 1.54503 -0.00007 0.00000 -0.00042 -0.00042 1.54460 A35 1.86185 0.00011 0.00000 0.00296 0.00296 1.86481 A36 2.21947 0.00003 0.00000 -0.00096 -0.00096 2.21851 A37 1.90249 -0.00002 0.00000 -0.00022 -0.00022 1.90226 A38 1.99487 -0.00001 0.00000 -0.00011 -0.00011 1.99475 A39 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A40 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06754 A41 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A42 2.06775 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A43 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A44 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A45 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A46 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91617 A47 1.91911 -0.00013 0.00000 -0.00111 -0.00111 1.91800 A48 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A49 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A50 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A51 1.91911 -0.00013 0.00000 -0.00113 -0.00113 1.91798 A52 1.06131 -0.00005 0.00000 -0.00403 -0.00403 1.05728 A53 1.82264 0.00011 0.00000 0.00108 0.00107 1.82371 A54 1.82264 0.00011 0.00000 0.00106 0.00105 1.82369 A55 1.86546 -0.00006 0.00000 -0.00002 -0.00001 1.86545 D1 -1.22290 -0.00005 0.00000 0.00032 0.00032 -1.22258 D2 -3.01198 0.00001 0.00000 -0.00060 -0.00060 -3.01258 D3 0.56714 0.00000 0.00000 0.00141 0.00141 0.56856 D4 0.95846 -0.00006 0.00000 -0.00041 -0.00041 0.95805 D5 -0.83062 -0.00001 0.00000 -0.00133 -0.00133 -0.83195 D6 2.74850 -0.00001 0.00000 0.00069 0.00068 2.74919 D7 2.95490 -0.00003 0.00000 0.00023 0.00023 2.95513 D8 1.16581 0.00002 0.00000 -0.00069 -0.00069 1.16512 D9 -1.53825 0.00002 0.00000 0.00132 0.00132 -1.53693 D10 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00011 D11 2.15942 -0.00001 0.00000 -0.00008 -0.00008 2.15934 D12 -2.08969 0.00001 0.00000 0.00005 0.00005 -2.08965 D13 -2.15937 0.00001 0.00000 -0.00018 -0.00018 -2.15955 D14 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00011 D15 2.03409 0.00002 0.00000 0.00000 0.00000 2.03409 D16 2.08975 -0.00001 0.00000 -0.00032 -0.00032 2.08942 D17 -2.03404 -0.00002 0.00000 -0.00027 -0.00027 -2.03432 D18 0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D19 -1.77943 0.00005 0.00000 0.00548 0.00548 -1.77395 D20 0.41226 0.00004 0.00000 0.00513 0.00513 0.41739 D21 2.48429 0.00004 0.00000 0.00524 0.00524 2.48953 D22 -2.90604 0.00002 0.00000 -0.00135 -0.00135 -2.90738 D23 1.13309 0.00002 0.00000 -0.00014 -0.00014 1.13295 D24 -0.89963 0.00000 0.00000 -0.00127 -0.00127 -0.90090 D25 -0.86934 -0.00001 0.00000 -0.00150 -0.00150 -0.87085 D26 -3.11341 -0.00001 0.00000 -0.00029 -0.00029 -3.11370 D27 1.13706 -0.00003 0.00000 -0.00143 -0.00143 1.13563 D28 1.25774 0.00000 0.00000 -0.00127 -0.00127 1.25647 D29 -0.98632 0.00000 0.00000 -0.00006 -0.00006 -0.98639 D30 -3.01904 -0.00002 0.00000 -0.00120 -0.00120 -3.02024 D31 -0.59876 0.00001 0.00000 -0.00145 -0.00145 -0.60021 D32 2.78648 0.00000 0.00000 -0.00218 -0.00218 2.78430 D33 1.13894 -0.00002 0.00000 -0.00015 -0.00015 1.13879 D34 -1.75900 -0.00003 0.00000 -0.00088 -0.00088 -1.75988 D35 2.99618 0.00000 0.00000 0.00073 0.00073 2.99691 D36 0.09825 -0.00001 0.00000 0.00000 0.00000 0.09824 D37 1.22289 0.00005 0.00000 -0.00029 -0.00029 1.22261 D38 -0.95847 0.00006 0.00000 0.00044 0.00044 -0.95803 D39 -2.95490 0.00003 0.00000 -0.00019 -0.00019 -2.95509 D40 3.01202 -0.00001 0.00000 0.00055 0.00054 3.01256 D41 0.83066 0.00001 0.00000 0.00127 0.00127 0.83193 D42 -1.16577 -0.00002 0.00000 0.00064 0.00064 -1.16514 D43 -0.56720 0.00000 0.00000 -0.00116 -0.00116 -0.56836 D44 -2.74856 0.00001 0.00000 -0.00044 -0.00044 -2.74899 D45 1.53820 -0.00002 0.00000 -0.00107 -0.00107 1.53713 D46 -1.13308 -0.00002 0.00000 0.00010 0.00010 -1.13298 D47 2.90605 -0.00002 0.00000 0.00130 0.00130 2.90735 D48 0.89964 0.00000 0.00000 0.00122 0.00123 0.90087 D49 3.11342 0.00001 0.00000 0.00025 0.00025 3.11367 D50 0.86936 0.00001 0.00000 0.00145 0.00145 0.87081 D51 -1.13705 0.00003 0.00000 0.00138 0.00138 -1.13567 D52 0.98632 0.00000 0.00000 0.00004 0.00004 0.98636 D53 -1.25774 0.00000 0.00000 0.00124 0.00124 -1.25649 D54 3.01904 0.00002 0.00000 0.00117 0.00117 3.02021 D55 -2.78645 0.00000 0.00000 0.00207 0.00207 -2.78438 D56 0.59882 -0.00001 0.00000 0.00125 0.00125 0.60007 D57 1.75899 0.00003 0.00000 0.00098 0.00098 1.75997 D58 -1.13892 0.00002 0.00000 0.00016 0.00016 -1.13877 D59 -0.09831 0.00001 0.00000 0.00021 0.00021 -0.09810 D60 -2.99622 0.00000 0.00000 -0.00061 -0.00061 -2.99684 D61 -0.41229 -0.00004 0.00000 -0.00493 -0.00493 -0.41722 D62 1.77940 -0.00005 0.00000 -0.00528 -0.00529 1.77412 D63 -2.48433 -0.00004 0.00000 -0.00503 -0.00503 -2.48935 D64 -0.44627 -0.00004 0.00000 -0.00514 -0.00513 -0.45140 D65 1.27609 0.00002 0.00000 -0.00518 -0.00519 1.27091 D66 0.44628 0.00004 0.00000 0.00505 0.00505 0.45133 D67 -1.27608 -0.00002 0.00000 0.00506 0.00506 -1.27101 D68 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D69 1.76743 -0.00010 0.00000 -0.00110 -0.00110 1.76633 D70 -2.00553 -0.00011 0.00000 -0.00328 -0.00328 -2.00881 D71 -1.76731 0.00010 0.00000 0.00075 0.00075 -1.76657 D72 0.00011 0.00000 0.00000 -0.00036 -0.00036 -0.00025 D73 2.51034 -0.00001 0.00000 -0.00254 -0.00254 2.50781 D74 2.00550 0.00011 0.00000 0.00338 0.00338 2.00888 D75 -2.51026 0.00001 0.00000 0.00227 0.00227 -2.50799 D76 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D77 1.90746 0.00008 0.00000 0.00187 0.00187 1.90934 D78 -2.69908 0.00005 0.00000 0.00303 0.00303 -2.69605 D79 -0.09962 0.00005 0.00000 0.00043 0.00043 -0.09919 D80 -1.90746 -0.00008 0.00000 -0.00186 -0.00186 -1.90933 D81 0.09966 -0.00005 0.00000 -0.00057 -0.00057 0.09909 D82 2.69900 -0.00004 0.00000 -0.00277 -0.00277 2.69622 D83 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00006 D84 2.89921 0.00001 0.00000 0.00080 0.00080 2.90000 D85 -2.89925 -0.00001 0.00000 -0.00070 -0.00070 -2.89994 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D87 2.24094 0.00002 0.00000 0.00037 0.00037 2.24131 D88 -1.92791 0.00007 0.00000 0.00090 0.00090 -1.92701 D89 0.15945 -0.00006 0.00000 -0.00069 -0.00069 0.15876 D90 0.47983 0.00003 0.00000 0.00168 0.00167 0.48151 D91 1.57958 0.00002 0.00000 -0.00220 -0.00220 1.57738 D92 2.59171 0.00001 0.00000 0.00195 0.00195 2.59366 D93 -2.59172 -0.00001 0.00000 -0.00192 -0.00192 -2.59364 D94 -1.57958 -0.00002 0.00000 0.00219 0.00219 -1.57739 D95 -0.47983 -0.00003 0.00000 -0.00168 -0.00168 -0.48151 D96 -0.15946 0.00006 0.00000 0.00074 0.00074 -0.15872 D97 -2.24095 -0.00002 0.00000 -0.00033 -0.00033 -2.24128 D98 1.92788 -0.00007 0.00000 -0.00083 -0.00083 1.92706 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009855 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.782949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728438 0.778906 1.440142 2 6 0 -1.176337 1.364658 0.116526 3 6 0 -1.176629 -1.364621 0.116211 4 6 0 -0.728526 -0.779288 1.439931 5 1 0 0.254836 1.183376 1.704237 6 1 0 -1.416824 1.141768 2.216021 7 1 0 0.254731 -1.183945 1.703814 8 1 0 -1.416863 -1.142279 2.215797 9 6 0 0.740053 0.694714 -0.998654 10 1 0 0.460684 1.344781 -1.811004 11 6 0 0.740047 -0.694477 -0.998889 12 1 0 0.460488 -1.344330 -1.811337 13 1 0 -1.074968 -2.444859 0.022195 14 1 0 -1.074547 2.444914 0.022845 15 6 0 -2.118854 -0.703685 -0.656972 16 1 0 -2.684551 -1.243973 -1.413594 17 6 0 -2.118742 0.704105 -0.656791 18 1 0 -2.684351 1.244681 -1.413272 19 8 0 1.822815 1.147809 -0.248644 20 6 0 2.430289 -0.000150 0.336098 21 1 0 3.507343 -0.000169 0.122621 22 1 0 2.261525 -0.000315 1.421709 23 8 0 1.822718 -1.147892 -0.248990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515150 0.000000 3 C 2.558980 2.729279 0.000000 4 C 1.558195 2.558993 1.515139 0.000000 5 H 1.095523 2.145215 3.326140 2.211088 0.000000 6 H 1.098878 2.124946 3.278549 2.183238 1.748743 7 H 2.211092 3.326082 2.145208 1.095525 2.367321 8 H 2.183237 3.278647 2.124949 1.098880 2.909458 9 C 2.848031 2.316248 3.026129 3.205637 2.789237 10 H 3.507730 2.528953 3.706185 4.061338 3.524959 11 C 3.205648 3.026007 2.316504 2.848112 3.326958 12 H 4.061255 3.706005 2.529032 3.507673 4.334841 13 H 3.538830 3.812033 1.089076 2.214525 4.214467 14 H 2.214521 1.089077 3.812046 3.538834 2.487130 15 C 2.920483 2.400975 1.386519 2.517087 3.843268 16 H 4.007771 3.379487 2.151438 3.490641 4.924722 17 C 2.517075 1.386534 2.400986 2.920514 3.382015 18 H 3.490632 2.151460 3.379497 4.007801 4.285025 19 O 3.081716 3.029073 3.929642 3.615844 2.504708 20 C 3.435607 3.862469 3.862641 3.435640 2.829335 21 H 4.503849 4.878489 4.878664 4.503878 3.805402 22 H 3.089887 3.922443 3.922571 3.089909 2.346859 23 O 3.615814 3.929484 3.029262 3.081748 3.421719 6 7 8 9 10 6 H 0.000000 7 H 2.909535 0.000000 8 H 2.284047 1.748740 0.000000 9 C 3.896936 3.326895 4.284802 0.000000 10 H 4.447828 4.334837 5.091736 1.077287 0.000000 11 C 4.284803 2.789214 3.897050 1.389190 2.212724 12 H 5.091620 3.524818 4.447817 2.212761 2.689111 13 H 4.218250 2.487136 2.574004 3.767406 4.481095 14 H 2.573978 4.214410 4.218314 2.720190 2.632532 15 C 3.486062 3.381991 2.989641 3.200877 3.490275 16 H 4.524710 4.284999 3.845758 3.957095 4.092932 17 C 2.989530 3.843249 3.486191 2.879179 2.897604 18 H 3.845644 4.924698 4.524847 3.492981 3.171664 19 O 4.070610 3.421703 4.670491 1.392904 2.082106 20 C 4.431520 2.829323 4.431513 2.263028 3.209086 21 H 5.471176 3.805388 5.471161 3.065618 3.850965 22 H 3.932625 2.346867 3.932581 2.942125 3.937353 23 O 4.670488 2.504661 4.070638 2.264808 3.241673 11 12 13 14 15 11 C 0.000000 12 H 1.077281 0.000000 13 H 2.720428 2.632608 0.000000 14 H 3.767289 4.480951 4.889772 0.000000 15 C 2.879289 2.897583 2.140713 3.386208 0.000000 16 H 3.493108 3.171679 2.468679 4.273565 1.088302 17 C 3.200896 3.490199 3.386216 2.140716 1.407790 18 H 3.957089 4.092853 4.273568 2.468696 2.165158 19 O 2.264789 3.241712 4.623609 3.186046 4.373958 20 C 2.263007 3.209114 4.285086 4.284897 4.709124 21 H 3.065579 3.851011 5.194628 5.194430 5.723355 22 H 2.942117 3.937346 4.366534 4.366388 4.899323 23 O 1.392878 2.082111 3.186259 4.623451 3.987450 16 17 18 19 20 16 H 0.000000 17 C 2.165156 0.000000 18 H 2.488654 1.088301 0.000000 19 O 5.233935 3.987396 4.656209 0.000000 20 C 5.547082 4.709086 5.547021 1.424345 0.000000 21 H 6.499735 5.723314 6.499669 2.072035 1.098006 22 H 5.835178 4.899297 5.835137 2.073822 1.098651 23 O 4.656287 4.373935 5.233892 2.295701 1.424353 21 22 23 21 H 0.000000 22 H 1.799914 0.000000 23 O 2.072033 2.073818 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 -0.790800 0.778957 1.416576 2 6 0 -1.194172 1.364635 0.078686 3 6 0 -1.194390 -1.364644 0.078493 4 6 0 -0.790845 -0.779238 1.416438 5 1 0 0.183077 1.183464 1.713405 6 1 0 -1.504771 1.141839 2.168969 7 1 0 0.183041 -1.183858 1.713093 8 1 0 -1.504750 -1.142209 2.168854 9 6 0 0.758476 0.694685 -0.971712 10 1 0 0.506431 1.344707 -1.792986 11 6 0 0.758510 -0.694506 -0.971880 12 1 0 0.506309 -1.344404 -1.793196 13 1 0 -1.089614 -2.444884 -0.012016 14 1 0 -1.089330 2.444888 -0.011589 15 6 0 -2.110231 -0.703769 -0.725817 16 1 0 -2.650281 -1.244107 -1.500918 17 6 0 -2.110158 0.704021 -0.725700 18 1 0 -2.650150 1.244547 -1.500709 19 8 0 1.815524 1.147843 -0.185913 20 6 0 2.403119 -0.000073 0.418884 21 1 0 3.486713 -0.000076 0.241566 22 1 0 2.198123 -0.000192 1.498240 23 8 0 1.815493 -1.147858 -0.186151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100625 1.0129586 0.9488554 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5604381172 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Exo\TS B3Lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000343 0.000014 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668685 A.U. after 9 cycles NFock= 9 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 0.000006566 0.000002475 -0.000036954 2 6 -0.000107866 -0.000011011 0.000024099 3 6 -0.000100200 0.000009327 0.000022328 4 6 0.000006284 -0.000002021 -0.000034530 5 1 -0.000003050 -0.000010326 0.000047227 6 1 -0.000012190 0.000000400 -0.000006321 7 1 -0.000004098 0.000010488 0.000046398 8 1 -0.000011906 -0.000000232 -0.000006471 9 6 0.000059726 -0.000131612 -0.000036270 10 1 -0.000024447 0.000017759 0.000032815 11 6 0.000048844 0.000130520 -0.000032418 12 1 -0.000021956 -0.000017788 0.000030625 13 1 0.000027282 0.000005663 -0.000013485 14 1 0.000029303 -0.000005968 -0.000014592 15 6 0.000030138 -0.000052380 0.000003857 16 1 -0.000005028 -0.000004309 0.000008264 17 6 0.000035981 0.000053214 0.000005654 18 1 -0.000004828 0.000004552 0.000008003 19 8 -0.000013233 0.000070138 -0.000019888 20 6 0.000095541 0.000000370 -0.000003309 21 1 -0.000003145 0.000000418 -0.000014739 22 1 -0.000016428 0.000000036 0.000010625 23 8 -0.000011292 -0.000069714 -0.000020916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131612 RMS 0.000039524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049969 RMS 0.000012915 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 --- -0.04019 0.00053 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18893 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56763 -0.56567 0.16973 -0.16884 -0.14632 D78 R17 D69 D71 D56 1 0.14548 0.13203 0.11843 -0.11725 0.10494 RFO step: Lambda0=2.276349841D-07 Lambda=-1.00212216D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118929 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86322 -0.00001 0.00000 -0.00012 -0.00012 2.86310 R2 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R3 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R4 2.07658 0.00000 0.00000 0.00004 0.00004 2.07661 R5 4.37707 0.00004 0.00000 -0.00033 -0.00033 4.37674 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 2.62017 -0.00004 0.00000 0.00010 0.00010 2.62027 R8 2.86320 -0.00001 0.00000 0.00000 0.00000 2.86320 R9 4.37756 0.00004 0.00000 -0.00302 -0.00302 4.37454 R10 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R11 2.62014 -0.00004 0.00000 0.00026 0.00026 2.62040 R12 2.07024 0.00002 0.00000 0.00001 0.00001 2.07026 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R14 4.43492 0.00001 0.00000 0.00868 0.00868 4.44360 R15 4.43494 0.00002 0.00000 0.00877 0.00878 4.44371 R16 2.03578 -0.00001 0.00000 -0.00006 -0.00006 2.03572 R17 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R18 2.63221 0.00002 0.00000 -0.00009 -0.00009 2.63211 R19 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03577 R20 2.63216 0.00002 0.00000 0.00019 0.00019 2.63235 R21 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R22 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69162 0.00003 0.00000 0.00038 0.00038 2.69200 R25 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R26 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R27 2.69164 0.00003 0.00000 0.00029 0.00029 2.69193 A1 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A2 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A3 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87945 A4 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A5 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A6 1.84433 0.00000 0.00000 -0.00011 -0.00011 1.84422 A7 1.63504 0.00000 0.00000 0.00062 0.00062 1.63565 A8 2.01638 0.00000 0.00000 0.00009 0.00009 2.01647 A9 2.09899 0.00000 0.00000 -0.00020 -0.00020 2.09880 A10 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A11 1.72746 0.00000 0.00000 -0.00032 -0.00032 1.72715 A12 2.08071 0.00000 0.00000 0.00019 0.00019 2.08090 A13 1.63493 0.00000 0.00000 0.00121 0.00121 1.63615 A14 2.01640 0.00000 0.00000 -0.00003 -0.00003 2.01636 A15 2.09904 0.00000 0.00000 -0.00048 -0.00048 2.09856 A16 1.73975 -0.00001 0.00000 -0.00048 -0.00048 1.73927 A17 1.72737 0.00000 0.00000 0.00022 0.00022 1.72759 A18 2.08072 0.00000 0.00000 0.00009 0.00009 2.08082 A19 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96754 A20 1.94904 -0.00001 0.00000 -0.00015 -0.00016 1.94888 A21 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A22 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A23 1.87966 -0.00001 0.00000 -0.00030 -0.00031 1.87936 A24 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84428 A25 2.15580 0.00001 0.00000 0.00013 0.00013 2.15593 A26 2.15582 0.00001 0.00000 -0.00004 -0.00005 2.15578 A27 1.54475 -0.00002 0.00000 -0.00095 -0.00095 1.54380 A28 1.86431 0.00000 0.00000 -0.00024 -0.00024 1.86407 A29 1.86483 0.00000 0.00000 0.00066 0.00066 1.86549 A30 2.21843 0.00001 0.00000 0.00020 0.00020 2.21863 A31 1.99470 -0.00002 0.00000 -0.00006 -0.00006 1.99464 A32 1.90221 0.00002 0.00000 0.00024 0.00024 1.90245 A33 1.86420 0.00000 0.00000 0.00036 0.00036 1.86456 A34 1.54460 -0.00002 0.00000 -0.00007 -0.00007 1.54453 A35 1.86481 0.00000 0.00000 0.00080 0.00080 1.86561 A36 2.21851 0.00001 0.00000 -0.00025 -0.00025 2.21826 A37 1.90226 0.00002 0.00000 -0.00005 -0.00005 1.90221 A38 1.99475 -0.00002 0.00000 -0.00035 -0.00035 1.99441 A39 2.09934 0.00000 0.00000 0.00009 0.00009 2.09942 A40 2.06754 0.00000 0.00000 -0.00022 -0.00022 2.06732 A41 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A42 2.06750 0.00000 0.00000 -0.00002 -0.00002 2.06748 A43 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A44 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A45 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A46 1.91617 0.00000 0.00000 -0.00006 -0.00006 1.91612 A47 1.91800 -0.00001 0.00000 -0.00014 -0.00014 1.91786 A48 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A49 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A50 1.91616 0.00000 0.00000 0.00001 0.00001 1.91618 A51 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91794 A52 1.05728 -0.00001 0.00000 -0.00245 -0.00245 1.05483 A53 1.82371 0.00001 0.00000 -0.00025 -0.00026 1.82345 A54 1.82369 0.00001 0.00000 -0.00011 -0.00011 1.82357 A55 1.86545 -0.00001 0.00000 0.00004 0.00004 1.86548 D1 -1.22258 0.00000 0.00000 0.00037 0.00037 -1.22221 D2 -3.01258 0.00001 0.00000 0.00060 0.00060 -3.01197 D3 0.56856 0.00000 0.00000 0.00033 0.00033 0.56889 D4 0.95805 0.00000 0.00000 0.00061 0.00061 0.95867 D5 -0.83195 0.00001 0.00000 0.00085 0.00085 -0.83110 D6 2.74919 0.00000 0.00000 0.00058 0.00057 2.74976 D7 2.95513 0.00000 0.00000 0.00070 0.00070 2.95583 D8 1.16512 0.00001 0.00000 0.00094 0.00094 1.16606 D9 -1.53693 0.00000 0.00000 0.00066 0.00066 -1.53626 D10 -0.00011 0.00000 0.00000 0.00063 0.00063 0.00052 D11 2.15934 0.00001 0.00000 0.00131 0.00131 2.16065 D12 -2.08965 0.00001 0.00000 0.00111 0.00111 -2.08854 D13 -2.15955 -0.00001 0.00000 -0.00004 -0.00004 -2.15959 D14 -0.00011 0.00000 0.00000 0.00065 0.00065 0.00054 D15 2.03409 0.00000 0.00000 0.00044 0.00044 2.03453 D16 2.08942 -0.00001 0.00000 0.00024 0.00024 2.08967 D17 -2.03432 0.00000 0.00000 0.00093 0.00093 -2.03339 D18 -0.00012 0.00000 0.00000 0.00072 0.00072 0.00061 D19 -1.77395 0.00001 0.00000 0.00287 0.00287 -1.77108 D20 0.41739 0.00001 0.00000 0.00314 0.00314 0.42053 D21 2.48953 0.00001 0.00000 0.00286 0.00286 2.49239 D22 -2.90738 0.00001 0.00000 -0.00037 -0.00037 -2.90775 D23 1.13295 0.00000 0.00000 -0.00019 -0.00019 1.13276 D24 -0.90090 -0.00002 0.00000 -0.00067 -0.00067 -0.90157 D25 -0.87085 0.00001 0.00000 -0.00021 -0.00021 -0.87106 D26 -3.11370 0.00000 0.00000 -0.00003 -0.00003 -3.11373 D27 1.13563 -0.00002 0.00000 -0.00051 -0.00051 1.13512 D28 1.25647 0.00000 0.00000 -0.00025 -0.00025 1.25621 D29 -0.98639 0.00000 0.00000 -0.00007 -0.00007 -0.98646 D30 -3.02024 -0.00002 0.00000 -0.00055 -0.00055 -3.02079 D31 -0.60021 0.00000 0.00000 -0.00054 -0.00054 -0.60075 D32 2.78430 0.00000 0.00000 -0.00079 -0.00079 2.78351 D33 1.13879 0.00000 0.00000 -0.00006 -0.00006 1.13874 D34 -1.75988 0.00000 0.00000 -0.00031 -0.00031 -1.76019 D35 2.99691 -0.00001 0.00000 -0.00079 -0.00079 2.99612 D36 0.09824 -0.00001 0.00000 -0.00105 -0.00105 0.09720 D37 1.22261 0.00000 0.00000 -0.00059 -0.00059 1.22201 D38 -0.95803 0.00000 0.00000 -0.00084 -0.00084 -0.95886 D39 -2.95509 0.00000 0.00000 -0.00095 -0.00095 -2.95605 D40 3.01256 -0.00001 0.00000 -0.00053 -0.00053 3.01203 D41 0.83193 -0.00001 0.00000 -0.00078 -0.00078 0.83116 D42 -1.16514 -0.00001 0.00000 -0.00089 -0.00089 -1.16603 D43 -0.56836 0.00000 0.00000 -0.00149 -0.00149 -0.56985 D44 -2.74899 0.00000 0.00000 -0.00174 -0.00174 -2.75073 D45 1.53713 0.00000 0.00000 -0.00185 -0.00185 1.53527 D46 -1.13298 0.00000 0.00000 0.00037 0.00037 -1.13261 D47 2.90735 -0.00001 0.00000 0.00059 0.00059 2.90793 D48 0.90087 0.00002 0.00000 0.00088 0.00088 0.90175 D49 3.11367 0.00000 0.00000 0.00021 0.00022 3.11388 D50 0.87081 -0.00001 0.00000 0.00043 0.00043 0.87124 D51 -1.13567 0.00002 0.00000 0.00072 0.00073 -1.13494 D52 0.98636 0.00000 0.00000 0.00019 0.00019 0.98655 D53 -1.25649 0.00000 0.00000 0.00041 0.00041 -1.25609 D54 3.02021 0.00002 0.00000 0.00070 0.00070 3.02091 D55 -2.78438 0.00000 0.00000 0.00126 0.00126 -2.78312 D56 0.60007 0.00000 0.00000 0.00137 0.00137 0.60144 D57 1.75997 0.00000 0.00000 -0.00019 -0.00019 1.75978 D58 -1.13877 0.00000 0.00000 -0.00008 -0.00008 -1.13885 D59 -0.09810 0.00001 0.00000 0.00022 0.00022 -0.09788 D60 -2.99684 0.00001 0.00000 0.00033 0.00033 -2.99651 D61 -0.41722 -0.00001 0.00000 -0.00412 -0.00412 -0.42134 D62 1.77412 -0.00001 0.00000 -0.00381 -0.00382 1.77030 D63 -2.48935 -0.00001 0.00000 -0.00389 -0.00389 -2.49324 D64 -0.45140 -0.00001 0.00000 -0.00343 -0.00343 -0.45483 D65 1.27091 -0.00001 0.00000 -0.00386 -0.00386 1.26705 D66 0.45133 0.00001 0.00000 0.00386 0.00386 0.45519 D67 -1.27101 0.00001 0.00000 0.00453 0.00453 -1.26649 D68 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D69 1.76633 -0.00002 0.00000 0.00006 0.00006 1.76639 D70 -2.00881 -0.00001 0.00000 -0.00113 -0.00113 -2.00993 D71 -1.76657 0.00002 0.00000 0.00135 0.00135 -1.76522 D72 -0.00025 0.00000 0.00000 0.00144 0.00144 0.00119 D73 2.50781 0.00001 0.00000 0.00025 0.00025 2.50805 D74 2.00888 0.00001 0.00000 0.00073 0.00073 2.00961 D75 -2.50799 -0.00001 0.00000 0.00082 0.00082 -2.50717 D76 0.00006 0.00000 0.00000 -0.00037 -0.00037 -0.00031 D77 1.90934 0.00001 0.00000 0.00115 0.00115 1.91049 D78 -2.69605 -0.00002 0.00000 0.00035 0.00035 -2.69569 D79 -0.09919 0.00000 0.00000 0.00097 0.00097 -0.09822 D80 -1.90933 -0.00001 0.00000 -0.00119 -0.00119 -1.91052 D81 0.09909 0.00000 0.00000 -0.00038 -0.00038 0.09871 D82 2.69622 0.00002 0.00000 -0.00138 -0.00138 2.69484 D83 0.00006 0.00000 0.00000 -0.00036 -0.00036 -0.00030 D84 2.90000 0.00000 0.00000 -0.00011 -0.00011 2.89989 D85 -2.89994 0.00000 0.00000 -0.00025 -0.00025 -2.90019 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 2.24131 0.00000 0.00000 -0.00122 -0.00122 2.24009 D88 -1.92701 0.00002 0.00000 -0.00108 -0.00108 -1.92808 D89 0.15876 0.00000 0.00000 -0.00121 -0.00121 0.15755 D90 0.48151 -0.00001 0.00000 0.00127 0.00127 0.48278 D91 1.57738 -0.00001 0.00000 -0.00135 -0.00135 1.57603 D92 2.59366 0.00000 0.00000 0.00125 0.00125 2.59491 D93 -2.59364 0.00000 0.00000 -0.00137 -0.00137 -2.59501 D94 -1.57739 0.00001 0.00000 0.00138 0.00138 -1.57601 D95 -0.48151 0.00001 0.00000 -0.00124 -0.00124 -0.48275 D96 -0.15872 0.00000 0.00000 0.00098 0.00098 -0.15774 D97 -2.24128 0.00000 0.00000 0.00104 0.00104 -2.24024 D98 1.92706 -0.00002 0.00000 0.00079 0.00079 1.92785 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006594 0.001800 NO RMS Displacement 0.001189 0.001200 YES Predicted change in Energy=-3.872413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729535 0.779011 1.440714 2 6 0 -1.176308 1.364679 0.116751 3 6 0 -1.175813 -1.364373 0.116032 4 6 0 -0.729641 -0.779147 1.440453 5 1 0 0.253418 1.183329 1.706328 6 1 0 -1.418908 1.141738 2.215805 7 1 0 0.253108 -1.183668 1.706461 8 1 0 -1.419524 -1.142051 2.214995 9 6 0 0.740013 0.694604 -0.998107 10 1 0 0.459850 1.344779 -1.810056 11 6 0 0.739615 -0.694613 -0.998125 12 1 0 0.459961 -1.344305 -1.810675 13 1 0 -1.073546 -2.444541 0.021933 14 1 0 -1.073944 2.444846 0.022801 15 6 0 -2.118324 -0.703699 -0.657272 16 1 0 -2.683829 -1.244097 -1.413949 17 6 0 -2.118393 0.704057 -0.656990 18 1 0 -2.683961 1.244685 -1.413467 19 8 0 1.823262 1.147806 -0.248957 20 6 0 2.431869 -0.000338 0.334736 21 1 0 3.508495 -0.000399 0.119132 22 1 0 2.265015 -0.000389 1.420650 23 8 0 1.823019 -1.148184 -0.249189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515087 0.000000 3 C 2.558913 2.729052 0.000000 4 C 1.558158 2.558845 1.515139 0.000000 5 H 1.095546 2.145637 3.326038 2.210975 0.000000 6 H 1.098897 2.124755 3.278526 2.183132 1.748706 7 H 2.210953 3.326330 2.145677 1.095533 2.366997 8 H 2.183134 3.278029 2.124727 1.098887 2.909445 9 C 2.848603 2.316073 3.025075 3.205994 2.790984 10 H 3.507454 2.527844 3.704688 4.061005 3.526136 11 C 3.205917 3.025623 2.314906 2.848249 3.328231 12 H 4.061391 3.705528 2.527520 3.507761 4.336001 13 H 3.538724 3.811785 1.089071 2.214499 4.214198 14 H 2.214521 1.089067 3.811721 3.538702 2.487484 15 C 2.920395 2.400977 1.386657 2.516860 3.843519 16 H 4.007659 3.379553 2.151610 3.490364 4.925033 17 C 2.516923 1.386586 2.400922 2.920239 3.382374 18 H 3.490412 2.151507 3.379506 4.007508 4.285449 19 O 3.083467 3.029553 3.929212 3.617260 2.507750 20 C 3.438757 3.863901 3.863133 3.438648 2.833369 21 H 4.507211 4.879633 4.878849 4.507120 3.809977 22 H 3.094381 3.925081 3.924509 3.094320 2.351451 23 O 3.617372 3.929930 3.028715 3.083366 3.423981 6 7 8 9 10 6 H 0.000000 7 H 2.909052 0.000000 8 H 2.283790 1.748724 0.000000 9 C 3.897448 3.328613 4.284964 0.000000 10 H 4.447304 4.336090 5.090914 1.077257 0.000000 11 C 4.284945 2.791173 3.896950 1.389217 2.212831 12 H 5.091473 3.526874 4.447402 2.212655 2.689084 13 H 4.218264 2.487458 2.574044 3.766126 4.479557 14 H 2.574171 4.214485 4.217934 2.719566 2.630976 15 C 3.485598 3.382498 2.988376 3.200236 3.488862 16 H 4.524086 4.285581 3.844232 3.956537 4.091687 17 C 2.988945 3.843620 3.484943 2.878704 2.896105 18 H 3.844810 4.925161 4.523388 3.492665 3.170307 19 O 4.072684 3.424151 4.672276 1.392855 2.081999 20 C 4.435228 2.833531 4.435325 2.263137 3.209102 21 H 5.475383 3.810155 5.475525 3.065247 3.850391 22 H 3.938022 2.351511 3.938299 2.942623 3.937711 23 O 4.672262 2.508076 4.072631 2.264872 3.241821 11 12 13 14 15 11 C 0.000000 12 H 1.077285 0.000000 13 H 2.718514 2.630706 0.000000 14 H 3.766628 4.480196 4.889387 0.000000 15 C 2.878208 2.896251 2.140890 3.386232 0.000000 16 H 3.492107 3.170307 2.468974 4.273673 1.088295 17 C 3.200135 3.489224 3.386194 2.140872 1.407756 18 H 3.956546 4.092051 4.273662 2.468887 2.165173 19 O 2.264961 3.241631 4.622752 3.185901 4.373887 20 C 2.263241 3.208966 4.284847 4.285669 4.709889 21 H 3.065435 3.850169 5.194071 5.194925 5.723506 22 H 2.942663 3.937740 4.367640 4.368272 4.901639 23 O 1.392980 2.081977 3.184986 4.623444 3.987265 16 17 18 19 20 16 H 0.000000 17 C 2.165182 0.000000 18 H 2.488782 1.088302 0.000000 19 O 5.233763 3.987486 4.656235 0.000000 20 C 5.547541 4.710051 5.547793 1.424548 0.000000 21 H 6.499384 5.723678 6.499661 2.072167 1.098001 22 H 5.837193 4.901744 5.837361 2.073906 1.098659 23 O 4.655915 4.373994 5.233949 2.295990 1.424507 21 22 23 21 H 0.000000 22 H 1.800054 0.000000 23 O 2.072173 2.073924 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 -0.792684 0.779712 1.416397 2 6 0 -1.194478 1.364550 0.077735 3 6 0 -1.193506 -1.364502 0.078591 4 6 0 -0.792523 -0.778446 1.417022 5 1 0 0.180646 1.184363 1.714905 6 1 0 -1.507962 1.142750 2.167500 7 1 0 0.180724 -1.182634 1.716378 8 1 0 -1.508171 -1.141040 2.167972 9 6 0 0.758598 0.694200 -0.971227 10 1 0 0.505974 1.343865 -1.792567 11 6 0 0.758431 -0.695016 -0.970466 12 1 0 0.506552 -1.345218 -1.791647 13 1 0 -1.087933 -2.444704 -0.011377 14 1 0 -1.089171 2.444683 -0.013312 15 6 0 -2.109408 -0.704439 -0.726554 16 1 0 -2.648883 -1.245369 -1.501634 17 6 0 -2.109720 0.703317 -0.727078 18 1 0 -2.649443 1.243412 -1.502576 19 8 0 1.815789 1.148026 -0.186094 20 6 0 2.404478 0.000324 0.418523 21 1 0 3.487785 0.000341 0.239490 22 1 0 2.200957 0.000856 1.498166 23 8 0 1.815935 -1.147964 -0.185025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126915 0.9486255 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5223115589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Exo\TS B3Lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 0.000191 -0.000062 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668951 A.U. after 9 cycles NFock= 9 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 -0.000007336 0.000004620 0.000017810 2 6 0.000030639 -0.000004384 -0.000006843 3 6 -0.000005743 0.000013814 0.000002889 4 6 -0.000006496 -0.000007210 0.000006241 5 1 0.000006842 0.000004959 -0.000011120 6 1 0.000003845 -0.000001780 0.000000600 7 1 0.000012180 -0.000005786 -0.000007803 8 1 0.000003179 0.000001041 0.000001809 9 6 -0.000029346 0.000032760 0.000023868 10 1 0.000009212 0.000002035 -0.000007294 11 6 0.000023959 -0.000028678 0.000005924 12 1 -0.000003805 -0.000002145 0.000004015 13 1 0.000002442 0.000000549 -0.000007010 14 1 -0.000007628 0.000001258 -0.000000854 15 6 0.000012993 0.000009510 -0.000000368 16 1 0.000000742 0.000000355 -0.000001681 17 6 -0.000016774 -0.000013966 -0.000007295 18 1 -0.000000517 -0.000001401 -0.000000282 19 8 0.000020041 -0.000053659 0.000015284 20 6 -0.000045623 -0.000001708 -0.000039969 21 1 -0.000001074 -0.000001986 -0.000003487 22 1 -0.000010589 0.000000024 -0.000003708 23 8 0.000008857 0.000051777 0.000019272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053659 RMS 0.000016029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046015 RMS 0.000006427 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 --- -0.03931 0.00055 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18894 0.23009 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40705 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56721 -0.56289 0.17241 -0.17081 -0.14916 D78 R17 D69 D71 D56 1 0.14762 0.13153 0.11661 -0.11470 0.10643 RFO step: Lambda0=1.134261001D-08 Lambda=-1.47769720D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048406 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86310 0.00000 0.00000 0.00016 0.00016 2.86326 R2 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R3 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R4 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R5 4.37674 -0.00001 0.00000 -0.00305 -0.00305 4.37369 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.62027 0.00001 0.00000 0.00017 0.00017 2.62043 R8 2.86320 0.00000 0.00000 -0.00013 -0.00013 2.86306 R9 4.37454 -0.00001 0.00000 0.00347 0.00347 4.37801 R10 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R11 2.62040 0.00000 0.00000 -0.00023 -0.00023 2.62017 R12 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R13 2.07660 0.00000 0.00000 0.00002 0.00002 2.07662 R14 4.44360 0.00000 0.00000 -0.00077 -0.00077 4.44283 R15 4.44371 -0.00001 0.00000 -0.00109 -0.00109 4.44262 R16 2.03572 0.00000 0.00000 0.00008 0.00008 2.03580 R17 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R18 2.63211 -0.00001 0.00000 0.00031 0.00031 2.63243 R19 2.03577 0.00000 0.00000 -0.00008 -0.00008 2.03569 R20 2.63235 -0.00002 0.00000 -0.00039 -0.00039 2.63196 R21 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R22 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R24 2.69200 -0.00004 0.00000 -0.00028 -0.00028 2.69172 R25 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R26 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 R27 2.69193 -0.00005 0.00000 -0.00005 -0.00005 2.69187 A1 1.96751 0.00000 0.00000 0.00004 0.00004 1.96755 A2 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91105 A3 1.87945 0.00000 0.00000 -0.00009 -0.00009 1.87936 A4 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94889 A5 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A6 1.84422 0.00000 0.00000 0.00009 0.00009 1.84432 A7 1.63565 0.00000 0.00000 0.00064 0.00064 1.63629 A8 2.01647 0.00000 0.00000 -0.00014 -0.00014 2.01633 A9 2.09880 0.00000 0.00000 -0.00027 -0.00027 2.09853 A10 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A11 1.72715 0.00000 0.00000 0.00063 0.00063 1.72777 A12 2.08090 0.00000 0.00000 -0.00015 -0.00015 2.08075 A13 1.63615 0.00000 0.00000 -0.00082 -0.00082 1.63533 A14 2.01636 0.00000 0.00000 0.00017 0.00017 2.01654 A15 2.09856 0.00001 0.00000 0.00043 0.00043 2.09899 A16 1.73927 0.00000 0.00000 -0.00004 -0.00004 1.73922 A17 1.72759 0.00000 0.00000 -0.00068 -0.00068 1.72691 A18 2.08082 0.00000 0.00000 0.00008 0.00008 2.08090 A19 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A20 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A21 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A22 1.91111 -0.00001 0.00000 -0.00007 -0.00007 1.91104 A23 1.87936 0.00000 0.00000 0.00018 0.00018 1.87953 A24 1.84428 0.00000 0.00000 -0.00007 -0.00007 1.84421 A25 2.15593 -0.00001 0.00000 -0.00026 -0.00026 2.15568 A26 2.15578 -0.00001 0.00000 0.00020 0.00020 2.15597 A27 1.54380 0.00000 0.00000 0.00105 0.00105 1.54485 A28 1.86407 0.00000 0.00000 0.00071 0.00071 1.86478 A29 1.86549 0.00001 0.00000 0.00016 0.00016 1.86566 A30 2.21863 0.00000 0.00000 -0.00047 -0.00047 2.21816 A31 1.99464 0.00001 0.00000 -0.00034 -0.00034 1.99430 A32 1.90245 -0.00001 0.00000 -0.00039 -0.00039 1.90206 A33 1.86456 0.00000 0.00000 -0.00074 -0.00074 1.86382 A34 1.54453 0.00000 0.00000 -0.00111 -0.00111 1.54342 A35 1.86561 0.00001 0.00000 -0.00019 -0.00019 1.86542 A36 2.21826 0.00000 0.00000 0.00063 0.00063 2.21889 A37 1.90221 -0.00001 0.00000 0.00031 0.00031 1.90252 A38 1.99441 0.00000 0.00000 0.00036 0.00036 1.99476 A39 2.09942 0.00000 0.00000 -0.00011 -0.00011 2.09931 A40 2.06732 0.00000 0.00000 0.00025 0.00025 2.06757 A41 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09052 A42 2.06748 -0.00001 0.00000 -0.00024 -0.00024 2.06725 A43 2.09935 0.00000 0.00000 0.00010 0.00010 2.09946 A44 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A45 1.86544 0.00001 0.00000 0.00008 0.00008 1.86552 A46 1.91612 0.00000 0.00000 0.00009 0.00009 1.91621 A47 1.91786 0.00000 0.00000 0.00010 0.00010 1.91796 A48 1.87431 0.00001 0.00000 0.00003 0.00003 1.87434 A49 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A50 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91609 A51 1.91794 0.00000 0.00000 -0.00012 -0.00012 1.91781 A52 1.05483 0.00001 0.00000 0.00027 0.00027 1.05510 A53 1.82345 0.00000 0.00000 0.00027 0.00027 1.82372 A54 1.82357 0.00000 0.00000 -0.00008 -0.00008 1.82349 A55 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 D1 -1.22221 0.00000 0.00000 0.00022 0.00022 -1.22199 D2 -3.01197 0.00000 0.00000 -0.00009 -0.00009 -3.01206 D3 0.56889 0.00000 0.00000 0.00129 0.00129 0.57018 D4 0.95867 0.00000 0.00000 0.00020 0.00020 0.95886 D5 -0.83110 0.00000 0.00000 -0.00011 -0.00011 -0.83121 D6 2.74976 0.00000 0.00000 0.00127 0.00127 2.75103 D7 2.95583 0.00000 0.00000 0.00023 0.00023 2.95606 D8 1.16606 0.00000 0.00000 -0.00008 -0.00008 1.16598 D9 -1.53626 0.00000 0.00000 0.00130 0.00130 -1.53496 D10 0.00052 0.00000 0.00000 -0.00154 -0.00154 -0.00102 D11 2.16065 -0.00001 0.00000 -0.00165 -0.00165 2.15901 D12 -2.08854 0.00000 0.00000 -0.00172 -0.00172 -2.09026 D13 -2.15959 0.00001 0.00000 -0.00149 -0.00149 -2.16108 D14 0.00054 0.00000 0.00000 -0.00159 -0.00159 -0.00105 D15 2.03453 0.00000 0.00000 -0.00166 -0.00166 2.03287 D16 2.08967 0.00000 0.00000 -0.00161 -0.00161 2.08806 D17 -2.03339 0.00000 0.00000 -0.00172 -0.00172 -2.03510 D18 0.00061 0.00000 0.00000 -0.00179 -0.00179 -0.00118 D19 -1.77108 0.00000 0.00000 0.00086 0.00086 -1.77023 D20 0.42053 0.00000 0.00000 0.00086 0.00086 0.42139 D21 2.49239 0.00000 0.00000 0.00094 0.00094 2.49333 D22 -2.90775 0.00000 0.00000 -0.00015 -0.00015 -2.90791 D23 1.13276 0.00000 0.00000 -0.00018 -0.00018 1.13258 D24 -0.90157 0.00001 0.00000 -0.00016 -0.00016 -0.90173 D25 -0.87106 0.00000 0.00000 -0.00016 -0.00016 -0.87122 D26 -3.11373 0.00000 0.00000 -0.00018 -0.00018 -3.11392 D27 1.13512 0.00001 0.00000 -0.00016 -0.00016 1.13496 D28 1.25621 0.00000 0.00000 -0.00013 -0.00013 1.25609 D29 -0.98646 0.00000 0.00000 -0.00015 -0.00015 -0.98661 D30 -3.02079 0.00001 0.00000 -0.00013 -0.00013 -3.02092 D31 -0.60075 0.00000 0.00000 -0.00088 -0.00088 -0.60163 D32 2.78351 0.00000 0.00000 -0.00044 -0.00044 2.78307 D33 1.13874 0.00000 0.00000 0.00019 0.00019 1.13893 D34 -1.76019 0.00000 0.00000 0.00064 0.00064 -1.75955 D35 2.99612 0.00000 0.00000 0.00055 0.00055 2.99667 D36 0.09720 0.00000 0.00000 0.00099 0.00099 0.09819 D37 1.22201 0.00000 0.00000 0.00034 0.00034 1.22236 D38 -0.95886 0.00000 0.00000 0.00039 0.00039 -0.95848 D39 -2.95605 0.00000 0.00000 0.00041 0.00041 -2.95563 D40 3.01203 0.00000 0.00000 -0.00009 -0.00009 3.01194 D41 0.83116 0.00000 0.00000 -0.00005 -0.00005 0.83111 D42 -1.16603 0.00000 0.00000 -0.00002 -0.00002 -1.16605 D43 -0.56985 0.00000 0.00000 0.00156 0.00156 -0.56830 D44 -2.75073 0.00000 0.00000 0.00160 0.00160 -2.74913 D45 1.53527 0.00000 0.00000 0.00163 0.00163 1.53690 D46 -1.13261 0.00000 0.00000 -0.00027 -0.00027 -1.13288 D47 2.90793 -0.00001 0.00000 -0.00038 -0.00038 2.90755 D48 0.90175 -0.00001 0.00000 -0.00037 -0.00037 0.90138 D49 3.11388 0.00000 0.00000 -0.00026 -0.00026 3.11362 D50 0.87124 0.00000 0.00000 -0.00037 -0.00037 0.87087 D51 -1.13494 -0.00001 0.00000 -0.00036 -0.00036 -1.13531 D52 0.98655 0.00000 0.00000 -0.00013 -0.00013 0.98642 D53 -1.25609 0.00000 0.00000 -0.00024 -0.00024 -1.25633 D54 3.02091 0.00000 0.00000 -0.00023 -0.00023 3.02068 D55 -2.78312 0.00000 0.00000 -0.00070 -0.00070 -2.78382 D56 0.60144 0.00000 0.00000 -0.00115 -0.00115 0.60029 D57 1.75978 0.00000 0.00000 0.00058 0.00058 1.76036 D58 -1.13885 0.00000 0.00000 0.00013 0.00013 -1.13872 D59 -0.09788 0.00000 0.00000 0.00104 0.00104 -0.09685 D60 -2.99651 0.00000 0.00000 0.00058 0.00058 -2.99593 D61 -0.42134 0.00000 0.00000 0.00155 0.00155 -0.41980 D62 1.77030 0.00000 0.00000 0.00145 0.00145 1.77175 D63 -2.49324 0.00000 0.00000 0.00158 0.00158 -2.49166 D64 -0.45483 0.00000 0.00000 -0.00019 -0.00019 -0.45502 D65 1.26705 0.00000 0.00000 -0.00038 -0.00038 1.26667 D66 0.45519 0.00000 0.00000 -0.00087 -0.00087 0.45432 D67 -1.26649 0.00000 0.00000 -0.00128 -0.00128 -1.26776 D68 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D69 1.76639 0.00000 0.00000 -0.00175 -0.00175 1.76464 D70 -2.00993 0.00000 0.00000 0.00053 0.00053 -2.00941 D71 -1.76522 0.00000 0.00000 -0.00171 -0.00171 -1.76693 D72 0.00119 -0.00001 0.00000 -0.00352 -0.00352 -0.00233 D73 2.50805 -0.00001 0.00000 -0.00125 -0.00125 2.50681 D74 2.00961 0.00001 0.00000 0.00044 0.00044 2.01005 D75 -2.50717 0.00000 0.00000 -0.00138 -0.00138 -2.50854 D76 -0.00031 0.00000 0.00000 0.00090 0.00090 0.00059 D77 1.91049 0.00000 0.00000 -0.00009 -0.00009 1.91039 D78 -2.69569 0.00001 0.00000 0.00107 0.00107 -2.69462 D79 -0.09822 0.00000 0.00000 -0.00082 -0.00082 -0.09904 D80 -1.91052 0.00000 0.00000 0.00020 0.00020 -1.91032 D81 0.09871 0.00000 0.00000 -0.00062 -0.00062 0.09809 D82 2.69484 0.00000 0.00000 0.00145 0.00145 2.69629 D83 -0.00030 0.00000 0.00000 0.00088 0.00088 0.00058 D84 2.89989 0.00000 0.00000 0.00045 0.00045 2.90034 D85 -2.90019 0.00000 0.00000 0.00044 0.00044 -2.89975 D86 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D87 2.24009 0.00000 0.00000 0.00041 0.00041 2.24049 D88 -1.92808 0.00000 0.00000 0.00052 0.00052 -1.92756 D89 0.15755 0.00000 0.00000 0.00044 0.00044 0.15799 D90 0.48278 0.00000 0.00000 -0.00019 -0.00019 0.48259 D91 1.57603 0.00001 0.00000 0.00013 0.00013 1.57616 D92 2.59491 0.00000 0.00000 -0.00001 -0.00001 2.59490 D93 -2.59501 0.00000 0.00000 0.00030 0.00030 -2.59471 D94 -1.57601 -0.00001 0.00000 -0.00020 -0.00020 -1.57621 D95 -0.48275 0.00000 0.00000 0.00012 0.00012 -0.48264 D96 -0.15774 0.00000 0.00000 0.00011 0.00011 -0.15763 D97 -2.24024 0.00000 0.00000 0.00003 0.00003 -2.24021 D98 1.92785 0.00000 0.00000 0.00017 0.00017 1.92802 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002033 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-6.821370D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729468 0.778726 1.440630 2 6 0 -1.175421 1.364356 0.116279 3 6 0 -1.176835 -1.364694 0.116545 4 6 0 -0.729517 -0.779452 1.440490 5 1 0 0.253304 1.183091 1.706796 6 1 0 -1.419397 1.141508 2.215176 7 1 0 0.253521 -1.183968 1.705551 8 1 0 -1.418570 -1.142310 2.215806 9 6 0 0.739567 0.694901 -0.997890 10 1 0 0.460258 1.344812 -1.810401 11 6 0 0.740120 -0.694316 -0.998435 12 1 0 0.459604 -1.344403 -1.810315 13 1 0 -1.074622 -2.444838 0.022177 14 1 0 -1.073044 2.444546 0.022522 15 6 0 -2.118566 -0.703622 -0.657150 16 1 0 -2.684229 -1.243948 -1.413775 17 6 0 -2.118202 0.704134 -0.657113 18 1 0 -2.683567 1.244830 -1.413678 19 8 0 1.823086 1.148099 -0.248822 20 6 0 2.431701 0.000113 0.334810 21 1 0 3.508378 0.000150 0.119445 22 1 0 2.264608 -0.000216 1.420688 23 8 0 1.823192 -1.147770 -0.249332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515170 0.000000 3 C 2.558825 2.729050 0.000000 4 C 1.558178 2.558960 1.515068 0.000000 5 H 1.095535 2.145660 3.326470 2.210980 0.000000 6 H 1.098879 2.124748 3.277825 2.183154 1.748745 7 H 2.211022 3.325901 2.145582 1.095561 2.367059 8 H 2.183149 3.278797 2.124803 1.098898 2.908908 9 C 2.848064 2.314459 3.025969 3.205873 2.791077 10 H 3.507863 2.527434 3.706024 4.061570 3.526990 11 C 3.206022 3.024898 2.316744 2.848760 3.328652 12 H 4.060813 3.704381 2.528069 3.507265 4.335995 13 H 3.538715 3.811689 1.089066 2.214547 4.214641 14 H 2.214505 1.089074 3.811814 3.538758 2.487418 15 C 2.920210 2.400884 1.386534 2.517002 3.843656 16 H 4.007484 3.379470 2.151441 3.490485 4.925199 17 C 2.516877 1.386674 2.400993 2.920515 3.382530 18 H 3.490391 2.151641 3.379562 4.007780 4.285602 19 O 3.083216 3.028384 3.930286 3.617321 2.507964 20 C 3.438323 3.862673 3.864178 3.438539 2.833231 21 H 4.506779 4.878426 4.879962 4.506961 3.809795 22 H 3.093807 3.923944 3.925063 3.093928 2.351045 23 O 3.617102 3.928883 3.030030 3.083420 3.424018 6 7 8 9 10 6 H 0.000000 7 H 2.909675 0.000000 8 H 2.283818 1.748709 0.000000 9 C 3.896713 3.327910 4.284944 0.000000 10 H 4.447438 4.335826 5.091769 1.077298 0.000000 11 C 4.284980 2.790713 3.897690 1.389217 2.212612 12 H 5.090675 3.525553 4.447250 2.212956 2.689214 13 H 4.217819 2.487470 2.574275 3.766932 4.480585 14 H 2.574024 4.214081 4.218462 2.718098 2.630596 15 C 3.484766 3.382290 2.989367 3.200139 3.489469 16 H 4.523216 4.285344 3.845268 3.956573 4.092284 17 C 2.988255 3.843459 3.486044 2.878030 2.896376 18 H 3.844136 4.924950 4.524578 3.491869 3.170335 19 O 4.072472 3.423690 4.672120 1.393020 2.081952 20 C 4.435033 2.832923 4.434847 2.263214 3.208852 21 H 5.475195 3.809458 5.474922 3.065523 3.850124 22 H 3.937847 2.350934 3.937309 2.942526 3.937602 23 O 4.672149 2.507339 4.072587 2.264954 3.241525 11 12 13 14 15 11 C 0.000000 12 H 1.077242 0.000000 13 H 2.720159 2.631128 0.000000 14 H 3.765949 4.479334 4.889385 0.000000 15 C 2.879000 2.896091 2.140827 3.386153 0.000000 16 H 3.492960 3.170334 2.468792 4.273623 1.088306 17 C 3.200338 3.488761 3.386225 2.140863 1.407755 18 H 3.956557 4.091573 4.273645 2.468962 2.165185 19 O 2.264780 3.241899 4.623781 3.184646 4.374039 20 C 2.263011 3.209120 4.286003 4.284392 4.710006 21 H 3.065158 3.850561 5.195317 5.193640 5.723713 22 H 2.942447 3.937545 4.368349 4.367110 4.901469 23 O 1.392774 2.081995 3.186445 4.622426 3.987610 16 17 18 19 20 16 H 0.000000 17 C 2.165166 0.000000 18 H 2.488778 1.088292 0.000000 19 O 5.234013 3.987174 4.655768 0.000000 20 C 5.547790 4.709689 5.547296 1.424398 0.000000 21 H 6.499764 5.723377 6.499222 2.072104 1.098005 22 H 5.837126 4.901264 5.836798 2.073845 1.098659 23 O 4.656396 4.373833 5.233652 2.295869 1.424479 21 22 23 21 H 0.000000 22 H 1.800055 0.000000 23 O 2.072092 2.073812 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 -0.792310 0.777852 1.417319 2 6 0 -1.193100 1.364478 0.079045 3 6 0 -1.195003 -1.364571 0.077375 4 6 0 -0.792629 -0.780326 1.416100 5 1 0 0.180967 1.181838 1.716861 6 1 0 -1.507984 1.140241 2.168332 7 1 0 0.180808 -1.185219 1.713987 8 1 0 -1.507581 -1.143577 2.167410 9 6 0 0.758366 0.695405 -0.970163 10 1 0 0.506820 1.345928 -1.791209 11 6 0 0.758693 -0.693811 -0.971650 12 1 0 0.505689 -1.343286 -1.793005 13 1 0 -1.089847 -2.444671 -0.014227 14 1 0 -1.087419 2.444712 -0.010448 15 6 0 -2.109904 -0.702780 -0.727278 16 1 0 -2.649742 -1.242475 -1.502981 17 6 0 -2.109293 0.704974 -0.726256 18 1 0 -2.648644 1.246302 -1.501140 19 8 0 1.816004 1.147873 -0.184555 20 6 0 2.404323 -0.000634 0.418539 21 1 0 3.487670 -0.000665 0.239722 22 1 0 2.200590 -0.001673 1.498142 23 8 0 1.815722 -1.147995 -0.186649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100702 1.0127082 0.9486491 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5286701039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Exo\TS B3Lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000644 -0.000012 0.000149 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668926 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000000401 0.000002982 -0.000007515 2 6 -0.000031883 -0.000009688 0.000010281 3 6 0.000038991 -0.000008770 -0.000008993 4 6 -0.000001189 0.000002286 0.000014998 5 1 0.000007071 0.000001897 -0.000001763 6 1 0.000000320 0.000000387 0.000001847 7 1 -0.000003132 -0.000000298 -0.000008325 8 1 0.000001417 0.000001003 -0.000000552 9 6 0.000048807 0.000001309 -0.000017148 10 1 -0.000013092 0.000000150 0.000010499 11 6 -0.000055470 -0.000008770 0.000017590 12 1 0.000012376 -0.000000009 -0.000011643 13 1 -0.000010656 -0.000001906 0.000005152 14 1 0.000008903 -0.000001771 -0.000006881 15 6 -0.000030291 0.000005994 -0.000006288 16 1 -0.000000889 0.000001250 0.000001066 17 6 0.000027784 0.000002806 0.000006798 18 1 0.000001618 0.000000701 -0.000001650 19 8 -0.000009420 0.000001013 0.000003809 20 6 -0.000000299 0.000003299 -0.000000429 21 1 -0.000000086 0.000003845 -0.000000392 22 1 -0.000004000 -0.000000121 0.000002807 23 8 0.000012719 0.000002410 -0.000003269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055470 RMS 0.000013449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018520 RMS 0.000003627 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 --- -0.03902 0.00088 0.00116 0.00218 0.00464 Eigenvalues --- 0.00513 0.01369 0.01412 0.01472 0.01492 Eigenvalues --- 0.01791 0.01984 0.02296 0.02351 0.02519 Eigenvalues --- 0.02900 0.03112 0.03310 0.03329 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04991 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08225 0.08330 0.08879 0.09346 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15480 0.16202 Eigenvalues --- 0.16906 0.18909 0.23044 0.23906 0.25519 Eigenvalues --- 0.26021 0.27569 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33292 0.33991 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38924 Eigenvalues --- 0.40710 0.40981 0.43197 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.56589 -0.56452 -0.17135 0.17105 0.14936 D82 R17 D71 D69 D31 1 -0.14902 0.13132 -0.11580 0.11559 -0.10628 RFO step: Lambda0=3.175102507D-10 Lambda=-1.39340242D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036383 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R2 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R3 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R4 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R5 4.37369 0.00000 0.00000 0.00227 0.00227 4.37596 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R7 2.62043 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R8 2.86306 0.00001 0.00000 0.00010 0.00010 2.86317 R9 4.37801 -0.00001 0.00000 -0.00219 -0.00219 4.37582 R10 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R11 2.62017 0.00002 0.00000 0.00013 0.00013 2.62030 R12 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R13 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R14 4.44283 -0.00001 0.00000 -0.00145 -0.00145 4.44138 R15 4.44262 0.00000 0.00000 -0.00108 -0.00108 4.44155 R16 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R17 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R18 2.63243 0.00000 0.00000 -0.00023 -0.00023 2.63219 R19 2.03569 0.00001 0.00000 0.00005 0.00005 2.03575 R20 2.63196 0.00001 0.00000 0.00023 0.00023 2.63220 R21 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R24 2.69172 0.00000 0.00000 0.00006 0.00006 2.69179 R25 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R26 2.07616 0.00000 0.00000 0.00001 0.00001 2.07618 R27 2.69187 0.00000 0.00000 -0.00010 -0.00010 2.69178 A1 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96751 A2 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91099 A3 1.87936 0.00000 0.00000 0.00012 0.00012 1.87948 A4 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A5 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A6 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A7 1.63629 0.00000 0.00000 -0.00056 -0.00056 1.63573 A8 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A9 2.09853 0.00000 0.00000 0.00026 0.00026 2.09879 A10 1.73926 0.00000 0.00000 0.00002 0.00002 1.73928 A11 1.72777 0.00000 0.00000 -0.00043 -0.00043 1.72734 A12 2.08075 0.00000 0.00000 0.00007 0.00007 2.08081 A13 1.63533 0.00000 0.00000 0.00047 0.00047 1.63580 A14 2.01654 0.00000 0.00000 -0.00011 -0.00011 2.01643 A15 2.09899 0.00000 0.00000 -0.00023 -0.00023 2.09876 A16 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A17 1.72691 0.00000 0.00000 0.00045 0.00045 1.72736 A18 2.08090 0.00000 0.00000 -0.00008 -0.00008 2.08082 A19 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A20 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94892 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91104 0.00000 0.00000 -0.00002 -0.00002 1.91101 A23 1.87953 0.00000 0.00000 -0.00008 -0.00008 1.87945 A24 1.84421 0.00000 0.00000 0.00007 0.00007 1.84427 A25 2.15568 0.00000 0.00000 0.00010 0.00010 2.15578 A26 2.15597 0.00000 0.00000 -0.00028 -0.00028 2.15569 A27 1.54485 0.00000 0.00000 -0.00070 -0.00070 1.54415 A28 1.86478 0.00000 0.00000 -0.00049 -0.00049 1.86429 A29 1.86566 0.00000 0.00000 -0.00011 -0.00011 1.86555 A30 2.21816 0.00000 0.00000 0.00038 0.00038 2.21854 A31 1.99430 0.00000 0.00000 0.00023 0.00023 1.99453 A32 1.90206 0.00001 0.00000 0.00022 0.00022 1.90228 A33 1.86382 0.00000 0.00000 0.00049 0.00049 1.86430 A34 1.54342 0.00000 0.00000 0.00075 0.00075 1.54417 A35 1.86542 0.00000 0.00000 0.00011 0.00011 1.86553 A36 2.21889 0.00000 0.00000 -0.00036 -0.00036 2.21852 A37 1.90252 -0.00001 0.00000 -0.00024 -0.00024 1.90228 A38 1.99476 0.00000 0.00000 -0.00024 -0.00024 1.99452 A39 2.09931 0.00000 0.00000 0.00007 0.00007 2.09939 A40 2.06757 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A41 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A42 2.06725 0.00001 0.00000 0.00017 0.00017 2.06741 A43 2.09946 0.00000 0.00000 -0.00007 -0.00007 2.09938 A44 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A45 1.86552 0.00000 0.00000 -0.00006 -0.00006 1.86546 A46 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A47 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A48 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A49 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A50 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A51 1.91781 0.00000 0.00000 0.00007 0.00007 1.91789 A52 1.05510 0.00000 0.00000 0.00034 0.00034 1.05544 A53 1.82372 0.00000 0.00000 0.00009 0.00009 1.82382 A54 1.82349 0.00000 0.00000 0.00038 0.00038 1.82387 A55 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 D1 -1.22199 0.00000 0.00000 -0.00025 -0.00025 -1.22224 D2 -3.01206 0.00000 0.00000 -0.00001 -0.00001 -3.01207 D3 0.57018 0.00000 0.00000 -0.00105 -0.00105 0.56913 D4 0.95886 0.00000 0.00000 -0.00028 -0.00028 0.95858 D5 -0.83121 0.00000 0.00000 -0.00004 -0.00004 -0.83125 D6 2.75103 0.00000 0.00000 -0.00108 -0.00108 2.74995 D7 2.95606 0.00000 0.00000 -0.00030 -0.00030 2.95575 D8 1.16598 0.00000 0.00000 -0.00006 -0.00006 1.16592 D9 -1.53496 0.00000 0.00000 -0.00110 -0.00110 -1.53606 D10 -0.00102 0.00000 0.00000 0.00111 0.00111 0.00009 D11 2.15901 0.00000 0.00000 0.00110 0.00110 2.16010 D12 -2.09026 0.00000 0.00000 0.00118 0.00118 -2.08907 D13 -2.16108 0.00000 0.00000 0.00119 0.00119 -2.15989 D14 -0.00105 0.00000 0.00000 0.00118 0.00118 0.00012 D15 2.03287 0.00000 0.00000 0.00126 0.00126 2.03413 D16 2.08806 0.00000 0.00000 0.00123 0.00123 2.08929 D17 -2.03510 0.00000 0.00000 0.00122 0.00122 -2.03388 D18 -0.00118 0.00000 0.00000 0.00131 0.00131 0.00012 D19 -1.77023 0.00000 0.00000 -0.00108 -0.00108 -1.77131 D20 0.42139 0.00000 0.00000 -0.00115 -0.00115 0.42024 D21 2.49333 0.00000 0.00000 -0.00117 -0.00117 2.49216 D22 -2.90791 0.00000 0.00000 0.00022 0.00022 -2.90768 D23 1.13258 0.00000 0.00000 0.00018 0.00018 1.13276 D24 -0.90173 0.00000 0.00000 0.00022 0.00022 -0.90150 D25 -0.87122 0.00000 0.00000 0.00021 0.00021 -0.87101 D26 -3.11392 0.00000 0.00000 0.00017 0.00017 -3.11375 D27 1.13496 0.00000 0.00000 0.00021 0.00021 1.13517 D28 1.25609 0.00000 0.00000 0.00016 0.00016 1.25624 D29 -0.98661 0.00000 0.00000 0.00011 0.00011 -0.98650 D30 -3.02092 0.00000 0.00000 0.00016 0.00016 -3.02076 D31 -0.60163 0.00000 0.00000 0.00073 0.00073 -0.60091 D32 2.78307 0.00000 0.00000 0.00041 0.00041 2.78348 D33 1.13893 0.00000 0.00000 -0.00013 -0.00013 1.13880 D34 -1.75955 0.00000 0.00000 -0.00044 -0.00044 -1.76000 D35 2.99667 0.00000 0.00000 -0.00036 -0.00036 2.99631 D36 0.09819 0.00000 0.00000 -0.00067 -0.00067 0.09751 D37 1.22236 0.00000 0.00000 -0.00021 -0.00021 1.22215 D38 -0.95848 0.00000 0.00000 -0.00020 -0.00020 -0.95868 D39 -2.95563 0.00000 0.00000 -0.00022 -0.00022 -2.95586 D40 3.01194 0.00000 0.00000 0.00003 0.00003 3.01197 D41 0.83111 0.00000 0.00000 0.00004 0.00004 0.83114 D42 -1.16605 0.00000 0.00000 0.00001 0.00001 -1.16604 D43 -0.56830 0.00000 0.00000 -0.00098 -0.00098 -0.56928 D44 -2.74913 0.00000 0.00000 -0.00098 -0.00098 -2.75011 D45 1.53690 0.00000 0.00000 -0.00100 -0.00100 1.53590 D46 -1.13288 0.00000 0.00000 0.00015 0.00015 -1.13273 D47 2.90755 0.00000 0.00000 0.00016 0.00016 2.90772 D48 0.90138 0.00000 0.00000 0.00016 0.00016 0.90154 D49 3.11362 0.00000 0.00000 0.00015 0.00015 3.11378 D50 0.87087 0.00000 0.00000 0.00017 0.00017 0.87104 D51 -1.13531 0.00000 0.00000 0.00017 0.00017 -1.13514 D52 0.98642 0.00000 0.00000 0.00010 0.00010 0.98652 D53 -1.25633 0.00000 0.00000 0.00011 0.00011 -1.25622 D54 3.02068 0.00000 0.00000 0.00011 0.00011 3.02079 D55 -2.78382 0.00000 0.00000 0.00037 0.00037 -2.78345 D56 0.60029 0.00000 0.00000 0.00066 0.00066 0.60094 D57 1.76036 0.00000 0.00000 -0.00041 -0.00041 1.75995 D58 -1.13872 0.00000 0.00000 -0.00012 -0.00012 -1.13884 D59 -0.09685 0.00000 0.00000 -0.00069 -0.00069 -0.09754 D60 -2.99593 0.00000 0.00000 -0.00040 -0.00040 -2.99633 D61 -0.41980 0.00000 0.00000 -0.00060 -0.00060 -0.42040 D62 1.77175 0.00000 0.00000 -0.00058 -0.00058 1.77117 D63 -2.49166 0.00000 0.00000 -0.00065 -0.00065 -2.49231 D64 -0.45502 0.00000 0.00000 0.00064 0.00064 -0.45439 D65 1.26667 0.00000 0.00000 0.00109 0.00109 1.26775 D66 0.45432 0.00000 0.00000 0.00013 0.00013 0.45445 D67 -1.26776 0.00000 0.00000 0.00016 0.00016 -1.26760 D68 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D69 1.76464 0.00001 0.00000 0.00118 0.00118 1.76582 D70 -2.00941 0.00000 0.00000 -0.00031 -0.00031 -2.00972 D71 -1.76693 0.00001 0.00000 0.00112 0.00112 -1.76581 D72 -0.00233 0.00001 0.00000 0.00235 0.00235 0.00002 D73 2.50681 0.00000 0.00000 0.00086 0.00086 2.50766 D74 2.01005 0.00000 0.00000 -0.00033 -0.00033 2.00972 D75 -2.50854 0.00000 0.00000 0.00090 0.00090 -2.50764 D76 0.00059 -0.00001 0.00000 -0.00059 -0.00059 0.00000 D77 1.91039 0.00000 0.00000 -0.00029 -0.00029 1.91010 D78 -2.69462 0.00000 0.00000 -0.00107 -0.00107 -2.69569 D79 -0.09904 0.00001 0.00000 0.00023 0.00023 -0.09881 D80 -1.91032 0.00000 0.00000 0.00021 0.00021 -1.91012 D81 0.09809 0.00001 0.00000 0.00071 0.00071 0.09880 D82 2.69629 0.00000 0.00000 -0.00062 -0.00062 2.69567 D83 0.00058 -0.00001 0.00000 -0.00058 -0.00058 0.00000 D84 2.90034 0.00000 0.00000 -0.00028 -0.00028 2.90006 D85 -2.89975 0.00000 0.00000 -0.00030 -0.00030 -2.90005 D86 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D87 2.24049 0.00000 0.00000 0.00023 0.00023 2.24073 D88 -1.92756 0.00000 0.00000 0.00016 0.00016 -1.92740 D89 0.15799 0.00000 0.00000 0.00021 0.00021 0.15820 D90 0.48259 0.00000 0.00000 -0.00020 -0.00020 0.48239 D91 1.57616 0.00000 0.00000 0.00023 0.00023 1.57640 D92 2.59490 0.00000 0.00000 -0.00031 -0.00031 2.59459 D93 -2.59471 0.00000 0.00000 0.00012 0.00012 -2.59459 D94 -1.57621 0.00000 0.00000 -0.00018 -0.00018 -1.57640 D95 -0.48264 0.00000 0.00000 0.00025 0.00025 -0.48239 D96 -0.15763 0.00000 0.00000 -0.00057 -0.00057 -0.15820 D97 -2.24021 0.00000 0.00000 -0.00052 -0.00052 -2.24073 D98 1.92802 0.00000 0.00000 -0.00062 -0.00062 1.92740 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001442 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.951108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3145 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3167 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3865 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,22) 2.351 -DE/DX = 0.0 ! ! R15 R(7,22) 2.3509 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,19) 1.393 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0772 -DE/DX = 0.0 ! ! R20 R(11,23) 1.3928 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.098 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4245 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7321 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4951 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6793 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6634 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2798 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6715 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7524 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5271 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.2367 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.6522 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9941 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2179 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.6974 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.539 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2633 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6501 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9445 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2269 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7287 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6652 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2784 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4944 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6894 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6653 -DE/DX = 0.0 ! ! A25 A(1,5,22) 123.5111 -DE/DX = 0.0 ! ! A26 A(4,7,22) 123.5282 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.5134 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.844 -DE/DX = 0.0 ! ! A29 A(2,9,19) 106.8943 -DE/DX = 0.0 ! ! A30 A(10,9,11) 127.0912 -DE/DX = 0.0 ! ! A31 A(10,9,19) 114.265 -DE/DX = 0.0 ! ! A32 A(11,9,19) 108.9799 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.7888 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.4315 -DE/DX = 0.0 ! ! A35 A(3,11,23) 106.8809 -DE/DX = 0.0 ! ! A36 A(9,11,12) 127.1328 -DE/DX = 0.0 ! ! A37 A(9,11,23) 109.0064 -DE/DX = 0.0 ! ! A38 A(12,11,23) 114.2916 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2818 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.463 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7777 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4446 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2899 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7804 -DE/DX = 0.0 ! ! A45 A(9,19,20) 106.8863 -DE/DX = 0.0 ! ! A46 A(19,20,21) 109.7907 -DE/DX = 0.0 ! ! A47 A(19,20,22) 109.8909 -DE/DX = 0.0 ! ! A48 A(19,20,23) 107.3917 -DE/DX = 0.0 ! ! A49 A(21,20,22) 110.0594 -DE/DX = 0.0 ! ! A50 A(21,20,23) 109.7841 -DE/DX = 0.0 ! ! A51 A(22,20,23) 109.8826 -DE/DX = 0.0 ! ! A52 A(5,22,7) 60.4527 -DE/DX = 0.0 ! ! A53 A(5,22,20) 104.4916 -DE/DX = 0.0 ! ! A54 A(7,22,20) 104.4783 -DE/DX = 0.0 ! ! A55 A(11,23,20) 106.8814 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0146 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.5784 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.6691 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.9387 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6251 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 157.6224 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3696 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.8058 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.9467 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0583 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.702 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.7629 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.8206 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0604 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.4748 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6368 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.6029 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0678 -DE/DX = 0.0 ! ! D19 D(2,1,5,22) -101.4265 -DE/DX = 0.0 ! ! D20 D(4,1,5,22) 24.1436 -DE/DX = 0.0 ! ! D21 D(6,1,5,22) 142.8571 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.6108 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.8921 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -51.6653 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -49.9172 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.4143 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) 65.0283 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 71.9684 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.5287 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) -173.086 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.4709 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.4581 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.2559 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.815 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 171.6968 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 5.6258 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.036 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9167 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.3454 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.5717 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.619 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.8096 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.561 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.5137 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 88.0577 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.9093 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.5906 -DE/DX = 0.0 ! ! D48 D(4,3,11,23) 51.6451 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.3974 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 49.8973 -DE/DX = 0.0 ! ! D51 D(13,3,11,23) -65.0482 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.5178 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.9823 -DE/DX = 0.0 ! ! D54 D(15,3,11,23) 173.0722 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.5011 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 34.3938 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.8612 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -65.2439 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -5.5489 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -171.654 -DE/DX = 0.0 ! ! D61 D(1,4,7,22) -24.0526 -DE/DX = 0.0 ! ! D62 D(3,4,7,22) 101.5139 -DE/DX = 0.0 ! ! D63 D(8,4,7,22) -142.7615 -DE/DX = 0.0 ! ! D64 D(1,5,22,7) -26.0709 -DE/DX = 0.0 ! ! D65 D(1,5,22,20) 72.5747 -DE/DX = 0.0 ! ! D66 D(4,7,22,5) 26.0306 -DE/DX = 0.0 ! ! D67 D(4,7,22,20) -72.6374 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) 0.0026 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.1065 -DE/DX = 0.0 ! ! D70 D(2,9,11,23) -115.1306 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.2374 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) -0.1336 -DE/DX = 0.0 ! ! D73 D(10,9,11,23) 143.6294 -DE/DX = 0.0 ! ! D74 D(19,9,11,3) 115.1672 -DE/DX = 0.0 ! ! D75 D(19,9,11,12) -143.729 -DE/DX = 0.0 ! ! D76 D(19,9,11,23) 0.034 -DE/DX = 0.0 ! ! D77 D(2,9,19,20) 109.4576 -DE/DX = 0.0 ! ! D78 D(10,9,19,20) -154.3903 -DE/DX = 0.0 ! ! D79 D(11,9,19,20) -5.6745 -DE/DX = 0.0 ! ! D80 D(3,11,23,20) -109.4535 -DE/DX = 0.0 ! ! D81 D(9,11,23,20) 5.6202 -DE/DX = 0.0 ! ! D82 D(12,11,23,20) 154.4859 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) 0.0334 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) 166.1772 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.1436 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0002 -DE/DX = 0.0 ! ! D87 D(9,19,20,21) 128.3709 -DE/DX = 0.0 ! ! D88 D(9,19,20,22) -110.4413 -DE/DX = 0.0 ! ! D89 D(9,19,20,23) 9.0523 -DE/DX = 0.0 ! ! D90 D(19,20,22,5) 27.6504 -DE/DX = 0.0 ! ! D91 D(19,20,22,7) 90.3075 -DE/DX = 0.0 ! ! D92 D(21,20,22,5) 148.6769 -DE/DX = 0.0 ! ! D93 D(21,20,22,7) -148.666 -DE/DX = 0.0 ! ! D94 D(23,20,22,5) -90.3103 -DE/DX = 0.0 ! ! D95 D(23,20,22,7) -27.6532 -DE/DX = 0.0 ! ! D96 D(19,20,23,11) -9.0315 -DE/DX = 0.0 ! ! D97 D(21,20,23,11) -128.3543 -DE/DX = 0.0 ! ! D98 D(22,20,23,11) 110.4674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729468 0.778726 1.440630 2 6 0 -1.175421 1.364356 0.116279 3 6 0 -1.176835 -1.364694 0.116545 4 6 0 -0.729517 -0.779452 1.440490 5 1 0 0.253304 1.183091 1.706796 6 1 0 -1.419397 1.141508 2.215176 7 1 0 0.253521 -1.183968 1.705551 8 1 0 -1.418570 -1.142310 2.215806 9 6 0 0.739567 0.694901 -0.997890 10 1 0 0.460258 1.344812 -1.810401 11 6 0 0.740120 -0.694316 -0.998435 12 1 0 0.459604 -1.344403 -1.810315 13 1 0 -1.074622 -2.444838 0.022177 14 1 0 -1.073044 2.444546 0.022522 15 6 0 -2.118566 -0.703622 -0.657150 16 1 0 -2.684229 -1.243948 -1.413775 17 6 0 -2.118202 0.704134 -0.657113 18 1 0 -2.683567 1.244830 -1.413678 19 8 0 1.823086 1.148099 -0.248822 20 6 0 2.431701 0.000113 0.334810 21 1 0 3.508378 0.000150 0.119445 22 1 0 2.264608 -0.000216 1.420688 23 8 0 1.823192 -1.147770 -0.249332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515170 0.000000 3 C 2.558825 2.729050 0.000000 4 C 1.558178 2.558960 1.515068 0.000000 5 H 1.095535 2.145660 3.326470 2.210980 0.000000 6 H 1.098879 2.124748 3.277825 2.183154 1.748745 7 H 2.211022 3.325901 2.145582 1.095561 2.367059 8 H 2.183149 3.278797 2.124803 1.098898 2.908908 9 C 2.848064 2.314459 3.025969 3.205873 2.791077 10 H 3.507863 2.527434 3.706024 4.061570 3.526990 11 C 3.206022 3.024898 2.316744 2.848760 3.328652 12 H 4.060813 3.704381 2.528069 3.507265 4.335995 13 H 3.538715 3.811689 1.089066 2.214547 4.214641 14 H 2.214505 1.089074 3.811814 3.538758 2.487418 15 C 2.920210 2.400884 1.386534 2.517002 3.843656 16 H 4.007484 3.379470 2.151441 3.490485 4.925199 17 C 2.516877 1.386674 2.400993 2.920515 3.382530 18 H 3.490391 2.151641 3.379562 4.007780 4.285602 19 O 3.083216 3.028384 3.930286 3.617321 2.507964 20 C 3.438323 3.862673 3.864178 3.438539 2.833231 21 H 4.506779 4.878426 4.879962 4.506961 3.809795 22 H 3.093807 3.923944 3.925063 3.093928 2.351045 23 O 3.617102 3.928883 3.030030 3.083420 3.424018 6 7 8 9 10 6 H 0.000000 7 H 2.909675 0.000000 8 H 2.283818 1.748709 0.000000 9 C 3.896713 3.327910 4.284944 0.000000 10 H 4.447438 4.335826 5.091769 1.077298 0.000000 11 C 4.284980 2.790713 3.897690 1.389217 2.212612 12 H 5.090675 3.525553 4.447250 2.212956 2.689214 13 H 4.217819 2.487470 2.574275 3.766932 4.480585 14 H 2.574024 4.214081 4.218462 2.718098 2.630596 15 C 3.484766 3.382290 2.989367 3.200139 3.489469 16 H 4.523216 4.285344 3.845268 3.956573 4.092284 17 C 2.988255 3.843459 3.486044 2.878030 2.896376 18 H 3.844136 4.924950 4.524578 3.491869 3.170335 19 O 4.072472 3.423690 4.672120 1.393020 2.081952 20 C 4.435033 2.832923 4.434847 2.263214 3.208852 21 H 5.475195 3.809458 5.474922 3.065523 3.850124 22 H 3.937847 2.350934 3.937309 2.942526 3.937602 23 O 4.672149 2.507339 4.072587 2.264954 3.241525 11 12 13 14 15 11 C 0.000000 12 H 1.077242 0.000000 13 H 2.720159 2.631128 0.000000 14 H 3.765949 4.479334 4.889385 0.000000 15 C 2.879000 2.896091 2.140827 3.386153 0.000000 16 H 3.492960 3.170334 2.468792 4.273623 1.088306 17 C 3.200338 3.488761 3.386225 2.140863 1.407755 18 H 3.956557 4.091573 4.273645 2.468962 2.165185 19 O 2.264780 3.241899 4.623781 3.184646 4.374039 20 C 2.263011 3.209120 4.286003 4.284392 4.710006 21 H 3.065158 3.850561 5.195317 5.193640 5.723713 22 H 2.942447 3.937545 4.368349 4.367110 4.901469 23 O 1.392774 2.081995 3.186445 4.622426 3.987610 16 17 18 19 20 16 H 0.000000 17 C 2.165166 0.000000 18 H 2.488778 1.088292 0.000000 19 O 5.234013 3.987174 4.655768 0.000000 20 C 5.547790 4.709689 5.547296 1.424398 0.000000 21 H 6.499764 5.723377 6.499222 2.072104 1.098005 22 H 5.837126 4.901264 5.836798 2.073845 1.098659 23 O 4.656396 4.373833 5.233652 2.295869 1.424479 21 22 23 21 H 0.000000 22 H 1.800055 0.000000 23 O 2.072092 2.073812 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 -0.792310 0.777852 1.417319 2 6 0 -1.193100 1.364478 0.079045 3 6 0 -1.195003 -1.364571 0.077375 4 6 0 -0.792629 -0.780326 1.416100 5 1 0 0.180967 1.181838 1.716861 6 1 0 -1.507984 1.140241 2.168332 7 1 0 0.180808 -1.185219 1.713987 8 1 0 -1.507581 -1.143577 2.167410 9 6 0 0.758366 0.695405 -0.970163 10 1 0 0.506820 1.345928 -1.791209 11 6 0 0.758693 -0.693811 -0.971650 12 1 0 0.505689 -1.343286 -1.793005 13 1 0 -1.089847 -2.444671 -0.014227 14 1 0 -1.087419 2.444712 -0.010448 15 6 0 -2.109904 -0.702780 -0.727278 16 1 0 -2.649742 -1.242475 -1.502981 17 6 0 -2.109293 0.704974 -0.726256 18 1 0 -2.648644 1.246302 -1.501140 19 8 0 1.816004 1.147873 -0.184555 20 6 0 2.404323 -0.000634 0.418539 21 1 0 3.487670 -0.000665 0.239722 22 1 0 2.200590 -0.001673 1.498142 23 8 0 1.815722 -1.147995 -0.186649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100702 1.0127082 0.9486491 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84204 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 2 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 3 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 4 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 5 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 6 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 7 3PX 0.00005 0.00011 0.00002 0.00053 0.00141 8 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 9 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 10 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 13 4XY 0.00000 0.00000 0.00002 0.00002 -0.00005 14 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 17 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 18 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 21 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 22 3PX -0.00010 -0.00008 -0.00019 0.00090 0.00077 23 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 24 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 28 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 30 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 31 3 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 32 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 33 2PX 0.00002 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00108 -0.00038 -0.00079 0.00151 -0.00367 37 3PX -0.00008 -0.00010 -0.00019 0.00091 -0.00075 38 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 39 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 40 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00011 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 48 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 49 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 50 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 51 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 52 3PX 0.00011 0.00005 0.00001 0.00055 -0.00140 53 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 54 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 55 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 60 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 61 5 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 62 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 63 6 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 64 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 65 7 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 66 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 67 8 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 68 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 69 9 C 1S -0.00001 0.00001 -0.00012 0.69500 0.70933 70 2S 0.00005 0.00031 -0.00038 0.03425 0.03595 71 2PX -0.00005 0.00026 0.00006 0.00040 0.00036 72 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 73 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 74 3S 0.00033 -0.00223 0.00089 -0.00698 -0.01907 75 3PX 0.00042 -0.00102 0.00066 0.00005 -0.00024 76 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 77 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 78 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00618 79 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 80 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00611 81 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 82 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 83 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 84 10 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 85 2S 0.00011 0.00004 0.00039 0.00139 0.00072 86 11 C 1S 0.00001 -0.00001 -0.00012 0.70899 -0.69534 87 2S 0.00030 0.00007 -0.00038 0.03495 -0.03526 88 2PX 0.00026 -0.00004 0.00006 0.00041 -0.00036 89 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 90 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 91 3S -0.00225 0.00022 0.00089 -0.00734 0.01891 92 3PX -0.00104 0.00037 0.00066 0.00005 0.00024 93 3PY 0.00064 0.00007 0.00057 0.00043 0.00481 94 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 95 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 96 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 97 4ZZ 0.00006 -0.00003 -0.00003 -0.00641 0.00598 98 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 99 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 100 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 101 12 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 102 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 103 13 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 104 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 106 2S -0.00005 0.00009 -0.00025 -0.00007 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0.00000 0.00000 0.71641 180 3S 0.45245 0.00000 0.00000 0.00000 0.75616 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21185 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23205 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26576 182 3PY 0.00000 0.26986 183 3PZ 0.00000 0.00000 0.30840 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72501 4 2PY 0.68458 5 2PZ 0.69613 6 3S 0.58933 7 3PX 0.33283 8 3PY 0.27006 9 3PZ 0.28728 10 4XX 0.00505 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00716 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70382 18 2PX 0.61237 19 2PY 0.72531 20 2PZ 0.68242 21 3S 0.59633 22 3PX 0.32758 23 3PY 0.24315 24 3PZ 0.25793 25 4XX -0.01514 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70385 33 2PX 0.61232 34 2PY 0.72539 35 2PZ 0.68250 36 3S 0.59606 37 3PX 0.32780 38 3PY 0.24306 39 3PZ 0.25794 40 4XX -0.01516 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00661 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68131 48 2PX 0.72497 49 2PY 0.68461 50 2PZ 0.69615 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27014 54 3PZ 0.28726 55 4XX 0.00504 56 4YY -0.00216 57 4ZZ -0.00062 58 4XY 0.00717 59 4XZ 0.00968 60 4YZ 0.00761 61 5 H 1S 0.53199 62 2S 0.32148 63 6 H 1S 0.52953 64 2S 0.32408 65 7 H 1S 0.53198 66 2S 0.32147 67 8 H 1S 0.52952 68 2S 0.32410 69 9 C 1S 1.99219 70 2S 0.70392 71 2PX 0.59315 72 2PY 0.75713 73 2PZ 0.65423 74 3S 0.49511 75 3PX 0.25387 76 3PY 0.17405 77 3PZ 0.26757 78 4XX -0.00742 79 4YY 0.00528 80 4ZZ -0.00003 81 4XY 0.01111 82 4XZ 0.01091 83 4YZ 0.01425 84 10 H 1S 0.52971 85 2S 0.30215 86 11 C 1S 1.99219 87 2S 0.70396 88 2PX 0.59320 89 2PY 0.75705 90 2PZ 0.65435 91 3S 0.49484 92 3PX 0.25387 93 3PY 0.17393 94 3PZ 0.26765 95 4XX -0.00743 96 4YY 0.00525 97 4ZZ -0.00002 98 4XY 0.01113 99 4XZ 0.01090 100 4YZ 0.01425 101 12 H 1S 0.52970 102 2S 0.30211 103 13 H 1S 0.53358 104 2S 0.34362 105 14 H 1S 0.53359 106 2S 0.34360 107 15 C 1S 1.99191 108 2S 0.70503 109 2PX 0.64890 110 2PY 0.74800 111 2PZ 0.68315 112 3S 0.50001 113 3PX 0.32207 114 3PY 0.20196 115 3PZ 0.30107 116 4XX -0.01177 117 4YY 0.00154 118 4ZZ -0.00526 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70499 126 2PX 0.64897 127 2PY 0.74791 128 2PZ 0.68318 129 3S 0.50004 130 3PX 0.32191 131 3PY 0.20210 132 3PZ 0.30109 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00529 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35111 141 19 O 1S 1.99234 142 2S 0.89931 143 2PX 0.93691 144 2PY 0.96343 145 2PZ 1.01255 146 3S 1.00627 147 3PX 0.52120 148 3PY 0.55952 149 3PZ 0.56898 150 4XX 0.00129 151 4YY -0.00121 152 4ZZ -0.00485 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 C 1S 1.99193 157 2S 0.70992 158 2PX 0.72996 159 2PY 0.53058 160 2PZ 0.72498 161 3S 0.45533 162 3PX 0.24759 163 3PY 0.09849 164 3PZ 0.23706 165 4XX 0.01406 166 4YY 0.00335 167 4ZZ 0.01373 168 4XY 0.01769 169 4XZ 0.00681 170 4YZ 0.01936 171 21 H 1S 0.54013 172 2S 0.30935 173 22 H 1S 0.54161 174 2S 0.31782 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96368 179 2PZ 1.01223 180 3S 1.00624 181 3PX 0.52120 182 3PY 0.55969 183 3PZ 0.56866 184 4XX 0.00128 185 4YY -0.00123 186 4ZZ -0.00483 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060597 0.374442 -0.033031 0.333673 0.352763 0.375813 2 C 0.374442 4.999421 -0.022709 -0.033017 -0.033814 -0.039431 3 C -0.033031 -0.022709 4.999121 0.374517 0.001393 0.002378 4 C 0.333673 -0.033017 0.374517 5.060541 -0.027678 -0.034051 5 H 0.352763 -0.033814 0.001393 -0.027678 0.605915 -0.042558 6 H 0.375813 -0.039431 0.002378 -0.034051 -0.042558 0.602082 7 H -0.027668 0.001384 -0.033808 0.352734 -0.012409 0.004407 8 H -0.034071 0.002390 -0.039441 0.375833 0.004403 -0.012448 9 C -0.004166 0.109792 -0.006315 -0.014396 -0.010483 0.002067 10 H 0.000466 -0.018685 0.001041 0.000285 0.000522 -0.000059 11 C -0.014441 -0.006332 0.109528 -0.004075 0.000554 0.000341 12 H 0.000286 0.001040 -0.018577 0.000456 -0.000050 0.000003 13 H 0.005215 0.000136 0.361917 -0.051205 -0.000156 -0.000112 14 H -0.051193 0.361909 0.000138 0.005215 -0.000667 -0.000657 15 C -0.031234 -0.043920 0.553600 -0.023534 0.001072 0.001692 16 H -0.000156 0.006078 -0.052125 0.005699 0.000017 -0.000001 17 C -0.023505 0.553230 -0.043973 -0.031227 0.003497 -0.005874 18 H 0.005697 -0.052129 0.006076 -0.000155 -0.000199 -0.000050 19 O -0.004490 -0.010808 -0.000387 0.000317 0.013061 0.000029 20 C -0.000444 0.000260 0.000262 -0.000447 -0.000290 -0.000014 21 H 0.000065 -0.000074 -0.000074 0.000065 0.000258 -0.000002 22 H 0.000519 0.000715 0.000712 0.000525 -0.001797 0.000088 23 O 0.000323 -0.000390 -0.010786 -0.004502 0.000123 -0.000028 7 8 9 10 11 12 1 C -0.027668 -0.034071 -0.004166 0.000466 -0.014441 0.000286 2 C 0.001384 0.002390 0.109792 -0.018685 -0.006332 0.001040 3 C -0.033808 -0.039441 -0.006315 0.001041 0.109528 -0.018577 4 C 0.352734 0.375833 -0.014396 0.000285 -0.004075 0.000456 5 H -0.012409 0.004403 -0.010483 0.000522 0.000554 -0.000050 6 H 0.004407 -0.012448 0.002067 -0.000059 0.000341 0.000003 7 H 0.605961 -0.042583 0.000553 -0.000050 -0.010526 0.000522 8 H -0.042583 0.602113 0.000341 0.000003 0.002061 -0.000059 9 C 0.000553 0.000341 4.923843 0.381030 0.490225 -0.042184 10 H -0.000050 0.000003 0.381030 0.540791 -0.042174 -0.000191 11 C -0.010526 0.002061 0.490225 -0.042174 4.923581 0.381023 12 H 0.000522 -0.000059 -0.042184 -0.000191 0.381023 0.540622 13 H -0.000665 -0.000656 0.001096 -0.000033 -0.008885 -0.000376 14 H -0.000156 -0.000112 -0.008922 -0.000384 0.001104 -0.000034 15 C 0.003488 -0.005854 -0.022807 0.002103 -0.016787 -0.004212 16 H -0.000199 -0.000050 -0.000073 0.000020 0.000633 0.000297 17 C 0.001075 0.001684 -0.017008 -0.004217 -0.022864 0.002111 18 H 0.000017 -0.000001 0.000629 0.000299 -0.000075 0.000020 19 O 0.000124 -0.000028 0.230577 -0.036740 -0.039169 0.002501 20 C -0.000292 -0.000014 -0.058184 0.005646 -0.058167 0.005651 21 H 0.000259 -0.000002 0.003986 0.000082 0.003978 0.000081 22 H -0.001805 0.000088 0.004881 -0.000394 0.004893 -0.000393 23 O 0.013092 0.000029 -0.039174 0.002500 0.230709 -0.036727 13 14 15 16 17 18 1 C 0.005215 -0.051193 -0.031234 -0.000156 -0.023505 0.005697 2 C 0.000136 0.361909 -0.043920 0.006078 0.553230 -0.052129 3 C 0.361917 0.000138 0.553600 -0.052125 -0.043973 0.006076 4 C -0.051205 0.005215 -0.023534 0.005699 -0.031227 -0.000155 5 H -0.000156 -0.000667 0.001072 0.000017 0.003497 -0.000199 6 H -0.000112 -0.000657 0.001692 -0.000001 -0.005874 -0.000050 7 H -0.000665 -0.000156 0.003488 -0.000199 0.001075 0.000017 8 H -0.000656 -0.000112 -0.005854 -0.000050 0.001684 -0.000001 9 C 0.001096 -0.008922 -0.022807 -0.000073 -0.017008 0.000629 10 H -0.000033 -0.000384 0.002103 0.000020 -0.004217 0.000299 11 C -0.008885 0.001104 -0.016787 0.000633 -0.022864 -0.000075 12 H -0.000376 -0.000034 -0.004212 0.000297 0.002111 0.000020 13 H 0.613632 -0.000004 -0.042415 -0.007996 0.007378 -0.000145 14 H -0.000004 0.613636 0.007381 -0.000145 -0.042418 -0.007993 15 C -0.042415 0.007381 4.905892 0.367122 0.509929 -0.051737 16 H -0.007996 -0.000145 0.367122 0.624234 -0.051764 -0.007408 17 C 0.007378 -0.042418 0.509929 -0.051764 4.906595 0.367140 18 H -0.000145 -0.007993 -0.051737 -0.007408 0.367140 0.624206 19 O -0.000011 0.000524 0.000473 0.000001 0.000583 -0.000014 20 C -0.000038 -0.000038 -0.000126 0.000000 -0.000127 0.000000 21 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 22 H 0.000009 0.000009 -0.000061 0.000000 -0.000062 0.000000 23 O 0.000523 -0.000011 0.000577 -0.000014 0.000475 0.000001 19 20 21 22 23 1 C -0.004490 -0.000444 0.000065 0.000519 0.000323 2 C -0.010808 0.000260 -0.000074 0.000715 -0.000390 3 C -0.000387 0.000262 -0.000074 0.000712 -0.010786 4 C 0.000317 -0.000447 0.000065 0.000525 -0.004502 5 H 0.013061 -0.000290 0.000258 -0.001797 0.000123 6 H 0.000029 -0.000014 -0.000002 0.000088 -0.000028 7 H 0.000124 -0.000292 0.000259 -0.001805 0.013092 8 H -0.000028 -0.000014 -0.000002 0.000088 0.000029 9 C 0.230577 -0.058184 0.003986 0.004881 -0.039174 10 H -0.036740 0.005646 0.000082 -0.000394 0.002500 11 C -0.039169 -0.058167 0.003978 0.004893 0.230709 12 H 0.002501 0.005651 0.000081 -0.000393 -0.036727 13 H -0.000011 -0.000038 0.000000 0.000009 0.000523 14 H 0.000524 -0.000038 0.000000 0.000009 -0.000011 15 C 0.000473 -0.000126 0.000006 -0.000061 0.000577 16 H 0.000001 0.000000 0.000000 0.000000 -0.000014 17 C 0.000583 -0.000127 0.000006 -0.000062 0.000475 18 H -0.000014 0.000000 0.000000 0.000000 0.000001 19 O 8.190677 0.255710 -0.035487 -0.050926 -0.042482 20 C 0.255710 4.669038 0.366210 0.360635 0.255600 21 H -0.035487 0.366210 0.618360 -0.072757 -0.035477 22 H -0.050926 0.360635 -0.072757 0.665472 -0.050923 23 O -0.042482 0.255600 -0.035477 -0.050923 8.190460 Mulliken charges: 1 1 C -0.285463 2 C -0.149488 3 C -0.149457 4 C -0.285574 5 H 0.146523 6 H 0.146384 7 H 0.146546 8 H 0.146373 9 C 0.074693 10 H 0.168139 11 C 0.074865 12 H 0.168188 13 H 0.122791 14 H 0.122818 15 C -0.110649 16 H 0.115831 17 C -0.110664 18 H 0.115820 19 O -0.474037 20 C 0.199168 21 H 0.150517 22 H 0.140573 23 O -0.473898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007444 2 C -0.026670 3 C -0.026666 4 C 0.007345 9 C 0.242832 11 C 0.243054 15 C 0.005182 17 C 0.005156 19 O -0.474037 20 C 0.490258 23 O -0.473898 Electronic spatial extent (au): = 1462.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0606 YY= -66.2577 ZZ= -61.0978 XY= -0.0029 XZ= 2.5912 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5886 YY= -1.7856 ZZ= 3.3742 XY= -0.0029 XZ= 2.5912 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3381 YYY= 0.0092 ZZZ= -4.5876 XYY= -4.5856 XXY= -0.0143 XXZ= 2.3230 XZZ= 4.2933 YZZ= -0.0051 YYZ= -4.6297 XYZ= -0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3997 YYYY= -454.0225 ZZZZ= -400.8083 XXXY= -0.0338 XXXZ= 25.2344 YYYX= 0.0022 YYYZ= -0.0029 ZZZX= -1.4155 ZZZY= 0.0209 XXYY= -270.3168 XXZZ= -230.4644 YYZZ= -137.0174 XXYZ= -0.0210 YYXZ= 2.4748 ZZXY= 0.0056 N-N= 6.505286701039D+02 E-N=-2.466025951872D+03 KE= 4.958566908885D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176875 29.026248 2 O -19.176789 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186446 15.888556 7 O -10.186400 15.885958 8 O -10.180368 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876099 11 O -10.168859 15.885778 12 O -1.107166 2.296515 13 O -1.013194 2.785725 14 O -0.829083 1.400526 15 O -0.765909 1.721694 16 O -0.733692 1.473748 17 O -0.728676 1.513930 18 O -0.643759 1.895225 19 O -0.614530 1.756575 20 O -0.603985 1.457173 21 O -0.584674 1.408520 22 O -0.532371 1.336106 23 O -0.511527 1.178854 24 O -0.494177 0.996014 25 O -0.470195 1.352498 26 O -0.446715 1.573899 27 O -0.443552 1.142315 28 O -0.441058 1.574384 29 O -0.405579 1.357448 30 O -0.397902 1.212971 31 O -0.389632 1.719243 32 O -0.384145 1.292246 33 O -0.373275 1.574734 34 O -0.355256 2.367261 35 O -0.348812 1.413606 36 O -0.328582 1.796794 37 O -0.319425 1.469973 38 O -0.317077 1.391315 39 O -0.286256 1.368491 40 O -0.198003 1.279586 41 O -0.185595 1.798706 42 V -0.006984 1.479556 43 V 0.010187 1.673678 44 V 0.083776 0.939939 45 V 0.112321 0.984362 46 V 0.119129 1.770349 47 V 0.122480 1.842226 48 V 0.123162 1.000610 49 V 0.135171 1.073489 50 V 0.144248 1.535402 51 V 0.145258 1.041248 52 V 0.163938 1.653299 53 V 0.171446 1.388492 54 V 0.177645 1.367711 55 V 0.192701 1.270983 56 V 0.197764 2.353155 57 V 0.203003 1.219662 58 V 0.228843 1.314940 59 V 0.236117 1.143498 60 V 0.242707 1.412194 61 V 0.249120 1.439821 62 V 0.304393 1.683466 63 V 0.313626 1.479590 64 V 0.326620 1.752150 65 V 0.370134 2.525746 66 V 0.432160 1.929596 67 V 0.473977 1.814286 68 V 0.477968 1.842629 69 V 0.491398 1.615933 70 V 0.508289 2.036159 71 V 0.523166 2.095748 72 V 0.546524 2.522282 73 V 0.547876 1.756252 74 V 0.548670 2.108273 75 V 0.568900 2.371428 76 V 0.579349 2.171823 77 V 0.607436 2.323771 78 V 0.613357 1.950970 79 V 0.618231 1.942515 80 V 0.636311 2.358939 81 V 0.663094 2.521651 82 V 0.678634 2.531993 83 V 0.712837 2.399550 84 V 0.722932 2.418550 85 V 0.740946 2.512554 86 V 0.751906 2.579644 87 V 0.775355 2.174147 88 V 0.795758 2.393661 89 V 0.798768 2.614786 90 V 0.810677 2.533415 91 V 0.828476 2.500820 92 V 0.842044 2.285582 93 V 0.854433 2.766091 94 V 0.864511 2.706372 95 V 0.880610 2.597152 96 V 0.884457 2.489945 97 V 0.885201 2.710062 98 V 0.887091 2.868262 99 V 0.898058 2.577308 100 V 0.913817 2.700635 101 V 0.937171 2.656059 102 V 0.940291 2.589336 103 V 0.951222 2.714883 104 V 1.007941 2.256272 105 V 1.014400 2.335797 106 V 1.022974 2.836228 107 V 1.027214 2.465449 108 V 1.092063 3.076148 109 V 1.099189 2.654767 110 V 1.114150 2.822962 111 V 1.149196 2.615992 112 V 1.151827 2.999902 113 V 1.189417 2.470836 114 V 1.204056 2.548069 115 V 1.251290 2.394810 116 V 1.264414 2.522655 117 V 1.367265 2.620228 118 V 1.370427 2.851715 119 V 1.398330 2.557531 120 V 1.427123 2.655598 121 V 1.432157 2.569743 122 V 1.438581 2.643528 123 V 1.475732 2.604507 124 V 1.492050 2.727398 125 V 1.526430 2.731792 126 V 1.585294 2.729151 127 V 1.639978 2.848189 128 V 1.661069 2.867776 129 V 1.720430 2.847752 130 V 1.723418 2.955977 131 V 1.758449 2.890026 132 V 1.770892 3.084061 133 V 1.794195 3.089677 134 V 1.860004 3.080330 135 V 1.877765 3.223114 136 V 1.885334 3.369047 137 V 1.908418 3.243835 138 V 1.935592 3.247677 139 V 1.958248 3.419655 140 V 1.976509 3.549561 141 V 1.978368 3.699822 142 V 1.981027 3.551014 143 V 2.000549 3.502632 144 V 2.019374 3.666165 145 V 2.041557 3.521429 146 V 2.088883 3.490907 147 V 2.120239 3.689722 148 V 2.140799 3.517713 149 V 2.160265 3.640883 150 V 2.230080 3.505888 151 V 2.254873 3.549585 152 V 2.262045 3.557657 153 V 2.279836 3.600128 154 V 2.291951 3.680091 155 V 2.309562 3.817513 156 V 2.318536 3.601926 157 V 2.371177 3.779121 158 V 2.401507 3.844960 159 V 2.434366 3.875151 160 V 2.448093 3.771405 161 V 2.451441 3.854183 162 V 2.484073 3.927507 163 V 2.522288 3.909418 164 V 2.545395 4.007165 165 V 2.598895 4.362564 166 V 2.627398 4.427836 167 V 2.645172 4.262162 168 V 2.675696 4.223218 169 V 2.692957 4.304564 170 V 2.694420 4.369000 171 V 2.736156 4.291628 172 V 2.765950 4.303108 173 V 2.803870 4.577581 174 V 2.866858 4.485898 175 V 2.879927 4.651865 176 V 2.944564 4.768112 177 V 3.105784 4.916605 178 V 3.131184 4.838721 179 V 4.006251 10.862557 180 V 4.105736 10.794546 181 V 4.127668 10.147715 182 V 4.252015 10.394809 183 V 4.268096 10.250035 184 V 4.362048 10.479285 185 V 4.370186 10.258826 186 V 4.448556 10.340483 187 V 4.489353 10.367764 188 V 4.649642 10.705340 189 V 4.874499 11.552498 Total kinetic energy from orbitals= 4.958566908885D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C9H12O2|VL915|20-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-0.7294682872,0.7787256834,1.4406296123|C,-1.1754207047,1.364355599 ,0.1162789431|C,-1.1768349159,-1.3646939687,0.1165447436|C,-0.72951737 85,-0.7794519672,1.4404896461|H,0.2533044566,1.1830905474,1.7067964924 |H,-1.4193972212,1.1415082462,2.2151757136|H,0.2535205441,-1.183968181 3,1.7055514801|H,-1.4185704833,-1.1423097961,2.2158062405|C,0.73956654 97,0.6949009826,-0.9978900388|H,0.4602578987,1.3448116112,-1.810400953 1|C,0.740119663,-0.6943158324,-0.9984349777|H,0.4596035894,-1.34440257 33,-1.8103148252|H,-1.0746217301,-2.4448384594,0.022176938|H,-1.073043 5704,2.4445461436,0.0225218908|C,-2.1185655523,-0.7036215902,-0.657149 9882|H,-2.68422941,-1.2439475276,-1.4137752389|C,-2.1182019617,0.70413 37379,-0.6571130849|H,-2.683567267,1.2448301044,-1.413677713|O,1.82308 63394,1.1480989301,-0.2488223441|C,2.4317010182,0.0001130025,0.3348095 246|H,3.5083781258,0.0001495279,0.1194447125|H,2.2646083156,-0.0002155 962,1.4206876236|O,1.8231919817,-1.1477696235,-0.2493323975||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4886689|RMSD=3.414e-009|RMSF=1.345e- 005|Dipole=0.1113001,-0.000414,-0.102426|Quadrupole=-1.0465811,-1.3275 789,2.3741601,-0.0007975,2.0468223,0.0000183|PG=C01 [X(C9H12O2)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 18 minutes 16.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 20:08:13 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Exo\TS B3Lyp2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7294682872,0.7787256834,1.4406296123 C,0,-1.1754207047,1.364355599,0.1162789431 C,0,-1.1768349159,-1.3646939687,0.1165447436 C,0,-0.7295173785,-0.7794519672,1.4404896461 H,0,0.2533044566,1.1830905474,1.7067964924 H,0,-1.4193972212,1.1415082462,2.2151757136 H,0,0.2535205441,-1.1839681813,1.7055514801 H,0,-1.4185704833,-1.1423097961,2.2158062405 C,0,0.7395665497,0.6949009826,-0.9978900388 H,0,0.4602578987,1.3448116112,-1.8104009531 C,0,0.740119663,-0.6943158324,-0.9984349777 H,0,0.4596035894,-1.3444025733,-1.8103148252 H,0,-1.0746217301,-2.4448384594,0.022176938 H,0,-1.0730435704,2.4445461436,0.0225218908 C,0,-2.1185655523,-0.7036215902,-0.6571499882 H,0,-2.68422941,-1.2439475276,-1.4137752389 C,0,-2.1182019617,0.7041337379,-0.6571130849 H,0,-2.683567267,1.2448301044,-1.413677713 O,0,1.8230863394,1.1480989301,-0.2488223441 C,0,2.4317010182,0.0001130025,0.3348095246 H,0,3.5083781258,0.0001495279,0.1194447125 H,0,2.2646083156,-0.0002155962,1.4206876236 O,0,1.8231919817,-1.1477696235,-0.2493323975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3145 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3867 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.3167 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3865 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,22) 2.351 calculate D2E/DX2 analytically ! ! R15 R(7,22) 2.3509 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.393 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0772 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.3928 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4078 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7321 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4951 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6793 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6634 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2798 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6715 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 93.7524 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5271 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.2367 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 99.6522 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.9941 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.2179 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 93.6974 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.539 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.2633 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 99.6501 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 98.9445 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.2269 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7287 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.6652 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.2784 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4944 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.6894 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6653 calculate D2E/DX2 analytically ! ! A25 A(1,5,22) 123.5111 calculate D2E/DX2 analytically ! ! A26 A(4,7,22) 123.5282 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 88.5134 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 106.844 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 106.8943 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 127.0912 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 114.265 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 108.9799 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 106.7888 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 88.4315 calculate D2E/DX2 analytically ! ! A35 A(3,11,23) 106.8809 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 127.1328 calculate D2E/DX2 analytically ! ! A37 A(9,11,23) 109.0064 calculate D2E/DX2 analytically ! ! A38 A(12,11,23) 114.2916 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 120.2818 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 118.463 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.7777 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 118.4446 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 120.2899 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.7804 calculate D2E/DX2 analytically ! ! A45 A(9,19,20) 106.8863 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 109.7907 calculate D2E/DX2 analytically ! ! A47 A(19,20,22) 109.8909 calculate D2E/DX2 analytically ! ! A48 A(19,20,23) 107.3917 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 110.0594 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 109.7841 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 109.8826 calculate D2E/DX2 analytically ! ! A52 A(5,22,7) 60.4527 calculate D2E/DX2 analytically ! ! A53 A(5,22,20) 104.4916 calculate D2E/DX2 analytically ! ! A54 A(7,22,20) 104.4783 calculate D2E/DX2 analytically ! ! A55 A(11,23,20) 106.8814 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.0146 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.5784 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.6691 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 54.9387 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -47.6251 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 157.6224 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.3696 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 66.8058 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -87.9467 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0583 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.702 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.7629 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.8206 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0604 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.4748 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6368 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.6029 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0678 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,22) -101.4265 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,22) 24.1436 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,22) 142.8571 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -166.6108 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 64.8921 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -51.6653 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -49.9172 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -178.4143 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) 65.0283 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 71.9684 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -56.5287 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) -173.086 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -34.4709 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 159.4581 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 65.2559 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -100.815 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 171.6968 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 5.6258 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 70.036 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -54.9167 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -169.3454 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 172.5717 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 47.619 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -66.8096 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -32.561 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.5137 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 88.0577 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -64.9093 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 166.5906 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,23) 51.6451 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 178.3974 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 49.8973 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,23) -65.0482 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 56.5178 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -71.9823 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,23) 173.0722 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -159.5011 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 34.3938 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 100.8612 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -65.2439 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -5.5489 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -171.654 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,22) -24.0526 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,22) 101.5139 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,22) -142.7615 calculate D2E/DX2 analytically ! ! D64 D(1,5,22,7) -26.0709 calculate D2E/DX2 analytically ! ! D65 D(1,5,22,20) 72.5747 calculate D2E/DX2 analytically ! ! D66 D(4,7,22,5) 26.0306 calculate D2E/DX2 analytically ! ! D67 D(4,7,22,20) -72.6374 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) 0.0026 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 101.1065 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,23) -115.1306 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -101.2374 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) -0.1336 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,23) 143.6294 calculate D2E/DX2 analytically ! ! D74 D(19,9,11,3) 115.1672 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,12) -143.729 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,23) 0.034 calculate D2E/DX2 analytically ! ! D77 D(2,9,19,20) 109.4576 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,20) -154.3903 calculate D2E/DX2 analytically ! ! D79 D(11,9,19,20) -5.6745 calculate D2E/DX2 analytically ! ! D80 D(3,11,23,20) -109.4535 calculate D2E/DX2 analytically ! ! D81 D(9,11,23,20) 5.6202 calculate D2E/DX2 analytically ! ! D82 D(12,11,23,20) 154.4859 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) 0.0334 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) 166.1772 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -166.1436 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0002 calculate D2E/DX2 analytically ! ! D87 D(9,19,20,21) 128.3709 calculate D2E/DX2 analytically ! ! D88 D(9,19,20,22) -110.4413 calculate D2E/DX2 analytically ! ! D89 D(9,19,20,23) 9.0523 calculate D2E/DX2 analytically ! ! D90 D(19,20,22,5) 27.6504 calculate D2E/DX2 analytically ! ! D91 D(19,20,22,7) 90.3075 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,5) 148.6769 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,7) -148.666 calculate D2E/DX2 analytically ! ! D94 D(23,20,22,5) -90.3103 calculate D2E/DX2 analytically ! ! D95 D(23,20,22,7) -27.6532 calculate D2E/DX2 analytically ! ! D96 D(19,20,23,11) -9.0315 calculate D2E/DX2 analytically ! ! D97 D(21,20,23,11) -128.3543 calculate D2E/DX2 analytically ! ! D98 D(22,20,23,11) 110.4674 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 -0.729468 0.778726 1.440630 2 6 0 -1.175421 1.364356 0.116279 3 6 0 -1.176835 -1.364694 0.116545 4 6 0 -0.729517 -0.779452 1.440490 5 1 0 0.253304 1.183091 1.706796 6 1 0 -1.419397 1.141508 2.215176 7 1 0 0.253521 -1.183968 1.705551 8 1 0 -1.418570 -1.142310 2.215806 9 6 0 0.739567 0.694901 -0.997890 10 1 0 0.460258 1.344812 -1.810401 11 6 0 0.740120 -0.694316 -0.998435 12 1 0 0.459604 -1.344403 -1.810315 13 1 0 -1.074622 -2.444838 0.022177 14 1 0 -1.073044 2.444546 0.022522 15 6 0 -2.118566 -0.703622 -0.657150 16 1 0 -2.684229 -1.243948 -1.413775 17 6 0 -2.118202 0.704134 -0.657113 18 1 0 -2.683567 1.244830 -1.413678 19 8 0 1.823086 1.148099 -0.248822 20 6 0 2.431701 0.000113 0.334810 21 1 0 3.508378 0.000150 0.119445 22 1 0 2.264608 -0.000216 1.420688 23 8 0 1.823192 -1.147770 -0.249332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515170 0.000000 3 C 2.558825 2.729050 0.000000 4 C 1.558178 2.558960 1.515068 0.000000 5 H 1.095535 2.145660 3.326470 2.210980 0.000000 6 H 1.098879 2.124748 3.277825 2.183154 1.748745 7 H 2.211022 3.325901 2.145582 1.095561 2.367059 8 H 2.183149 3.278797 2.124803 1.098898 2.908908 9 C 2.848064 2.314459 3.025969 3.205873 2.791077 10 H 3.507863 2.527434 3.706024 4.061570 3.526990 11 C 3.206022 3.024898 2.316744 2.848760 3.328652 12 H 4.060813 3.704381 2.528069 3.507265 4.335995 13 H 3.538715 3.811689 1.089066 2.214547 4.214641 14 H 2.214505 1.089074 3.811814 3.538758 2.487418 15 C 2.920210 2.400884 1.386534 2.517002 3.843656 16 H 4.007484 3.379470 2.151441 3.490485 4.925199 17 C 2.516877 1.386674 2.400993 2.920515 3.382530 18 H 3.490391 2.151641 3.379562 4.007780 4.285602 19 O 3.083216 3.028384 3.930286 3.617321 2.507964 20 C 3.438323 3.862673 3.864178 3.438539 2.833231 21 H 4.506779 4.878426 4.879962 4.506961 3.809795 22 H 3.093807 3.923944 3.925063 3.093928 2.351045 23 O 3.617102 3.928883 3.030030 3.083420 3.424018 6 7 8 9 10 6 H 0.000000 7 H 2.909675 0.000000 8 H 2.283818 1.748709 0.000000 9 C 3.896713 3.327910 4.284944 0.000000 10 H 4.447438 4.335826 5.091769 1.077298 0.000000 11 C 4.284980 2.790713 3.897690 1.389217 2.212612 12 H 5.090675 3.525553 4.447250 2.212956 2.689214 13 H 4.217819 2.487470 2.574275 3.766932 4.480585 14 H 2.574024 4.214081 4.218462 2.718098 2.630596 15 C 3.484766 3.382290 2.989367 3.200139 3.489469 16 H 4.523216 4.285344 3.845268 3.956573 4.092284 17 C 2.988255 3.843459 3.486044 2.878030 2.896376 18 H 3.844136 4.924950 4.524578 3.491869 3.170335 19 O 4.072472 3.423690 4.672120 1.393020 2.081952 20 C 4.435033 2.832923 4.434847 2.263214 3.208852 21 H 5.475195 3.809458 5.474922 3.065523 3.850124 22 H 3.937847 2.350934 3.937309 2.942526 3.937602 23 O 4.672149 2.507339 4.072587 2.264954 3.241525 11 12 13 14 15 11 C 0.000000 12 H 1.077242 0.000000 13 H 2.720159 2.631128 0.000000 14 H 3.765949 4.479334 4.889385 0.000000 15 C 2.879000 2.896091 2.140827 3.386153 0.000000 16 H 3.492960 3.170334 2.468792 4.273623 1.088306 17 C 3.200338 3.488761 3.386225 2.140863 1.407755 18 H 3.956557 4.091573 4.273645 2.468962 2.165185 19 O 2.264780 3.241899 4.623781 3.184646 4.374039 20 C 2.263011 3.209120 4.286003 4.284392 4.710006 21 H 3.065158 3.850561 5.195317 5.193640 5.723713 22 H 2.942447 3.937545 4.368349 4.367110 4.901469 23 O 1.392774 2.081995 3.186445 4.622426 3.987610 16 17 18 19 20 16 H 0.000000 17 C 2.165166 0.000000 18 H 2.488778 1.088292 0.000000 19 O 5.234013 3.987174 4.655768 0.000000 20 C 5.547790 4.709689 5.547296 1.424398 0.000000 21 H 6.499764 5.723377 6.499222 2.072104 1.098005 22 H 5.837126 4.901264 5.836798 2.073845 1.098659 23 O 4.656396 4.373833 5.233652 2.295869 1.424479 21 22 23 21 H 0.000000 22 H 1.800055 0.000000 23 O 2.072092 2.073812 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 -0.792310 0.777852 1.417319 2 6 0 -1.193100 1.364478 0.079045 3 6 0 -1.195003 -1.364571 0.077375 4 6 0 -0.792629 -0.780326 1.416100 5 1 0 0.180967 1.181838 1.716861 6 1 0 -1.507984 1.140241 2.168332 7 1 0 0.180808 -1.185219 1.713987 8 1 0 -1.507581 -1.143577 2.167410 9 6 0 0.758366 0.695405 -0.970163 10 1 0 0.506820 1.345928 -1.791209 11 6 0 0.758693 -0.693811 -0.971650 12 1 0 0.505689 -1.343286 -1.793005 13 1 0 -1.089847 -2.444671 -0.014227 14 1 0 -1.087419 2.444712 -0.010448 15 6 0 -2.109904 -0.702780 -0.727278 16 1 0 -2.649742 -1.242475 -1.502981 17 6 0 -2.109293 0.704974 -0.726256 18 1 0 -2.648644 1.246302 -1.501140 19 8 0 1.816004 1.147873 -0.184555 20 6 0 2.404323 -0.000634 0.418539 21 1 0 3.487670 -0.000665 0.239722 22 1 0 2.200590 -0.001673 1.498142 23 8 0 1.815722 -1.147995 -0.186649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100702 1.0127082 0.9486491 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.497248870917 1.469926568010 2.678345190729 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.497248870917 1.469926568010 2.678345190729 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.497248870917 1.469926568010 2.678345190729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.497248870917 1.469926568010 2.678345190729 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.254632035966 2.578489619121 0.149373568472 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.254632035966 2.578489619121 0.149373568472 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.254632035966 2.578489619121 0.149373568472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.254632035966 2.578489619121 0.149373568472 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.258229201558 -2.578665164126 0.146218376144 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.258229201558 -2.578665164126 0.146218376144 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.258229201558 -2.578665164126 0.146218376144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.258229201558 -2.578665164126 0.146218376144 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.497851772841 -1.474601508219 2.676041216107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.497851772841 -1.474601508219 2.676041216107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.497851772841 -1.474601508219 2.676041216107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.497851772841 -1.474601508219 2.676041216107 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.341977708519 2.233349856809 3.244397691269 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.341977708519 2.233349856809 3.244397691269 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.849676013434 2.154743320900 4.097553375937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.849676013434 2.154743320900 4.097553375937 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.341676788885 -2.239740210809 3.238966448626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.341676788885 -2.239740210809 3.238966448626 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.848915803937 -2.161047345309 4.095812191447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.848915803937 -2.161047345309 4.095812191447 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.433104910342 1.314124531435 -1.833343055937 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.433104910342 1.314124531435 -1.833343055937 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.433104910342 1.314124531435 -1.833343055937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.433104910342 1.314124531435 -1.833343055937 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.957751475091 2.543434831212 -3.384893921258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.957751475091 2.543434831212 -3.384893921258 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.433721541235 -1.311113622532 -1.836152553786 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 1.433721541235 -1.311113622532 -1.836152553786 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 1.433721541235 -1.311113622532 -1.836152553786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.433721541235 -1.311113622532 -1.836152553786 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.955614252339 -2.538442060480 -3.388287806363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.955614252339 -2.538442060480 -3.388287806363 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.059511671739 -4.619758268057 -0.026885944780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.059511671739 -4.619758268057 -0.026885944780 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.054924158193 4.619836194510 -0.019743284361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.054924158193 4.619836194510 -0.019743284361 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.987140034019 -1.328062623298 -1.374357181645 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.987140034019 -1.328062623298 -1.374357181645 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.987140034019 -1.328062623298 -1.374357181645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.987140034019 -1.328062623298 -1.374357181645 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.007286000173 -2.347937251659 -2.840222472533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.007286000173 -2.347937251659 -2.840222472533 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.985986681442 1.332208546291 -1.372424347250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.985986681442 1.332208546291 -1.372424347250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.985986681442 1.332208546291 -1.372424347250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.985986681442 1.332208546291 -1.372424347250 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.005212502544 2.355169304449 -2.836743194227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.005212502544 2.355169304449 -2.836743194227 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431750701917 2.169165617362 -0.348758178933 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431750701917 2.169165617362 -0.348758178933 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431750701917 2.169165617362 -0.348758178933 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431750701917 2.169165617362 -0.348758178933 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 4.543512667699 -0.001198176339 0.790923519860 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 4.543512667699 -0.001198176339 0.790923519860 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 4.543512667699 -0.001198176339 0.790923519860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 4.543512667699 -0.001198176339 0.790923519860 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 6.590741354699 -0.001256381642 0.453009045805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 6.590741354699 -0.001256381642 0.453009045805 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 4.158512444118 -0.003162268927 2.831077812662 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 4.158512444118 -0.003162268927 2.831077812662 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431217921978 -2.169395460245 -0.352715363365 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431217921978 -2.169395460245 -0.352715363365 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431217921978 -2.169395460245 -0.352715363365 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431217921978 -2.169395460245 -0.352715363365 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5286701039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Exo\TS B3Lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668926 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.87D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.58D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84204 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42712 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23008 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27984 2.29195 2.30956 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 2 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 3 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 4 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 5 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 6 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 7 3PX 0.00005 0.00011 0.00002 0.00053 0.00141 8 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 9 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 10 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 13 4XY 0.00000 0.00000 0.00002 0.00002 -0.00005 14 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 17 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 18 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 21 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 22 3PX -0.00010 -0.00008 -0.00019 0.00090 0.00077 23 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 24 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 28 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 30 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 31 3 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 32 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 33 2PX 0.00002 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00108 -0.00038 -0.00079 0.00151 -0.00367 37 3PX -0.00008 -0.00010 -0.00019 0.00091 -0.00075 38 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 39 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 40 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00011 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 48 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 49 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 50 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 51 3S -0.00004 0.00049 0.00051 -0.00023 -0.00029 52 3PX 0.00011 0.00005 0.00001 0.00055 -0.00140 53 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 54 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 55 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 60 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 61 5 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 62 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 63 6 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 64 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 65 7 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 66 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 67 8 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 68 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 69 9 C 1S -0.00001 0.00001 -0.00012 0.69506 0.70927 70 2S 0.00005 0.00031 -0.00038 0.03425 0.03594 71 2PX -0.00005 0.00026 0.00006 0.00040 0.00036 72 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 73 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 74 3S 0.00033 -0.00223 0.00089 -0.00698 -0.01907 75 3PX 0.00042 -0.00102 0.00066 0.00005 -0.00024 76 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 77 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 78 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00618 79 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 80 4ZZ -0.00004 0.00005 -0.00003 -0.00629 -0.00611 81 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 82 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 83 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 84 10 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 85 2S 0.00011 0.00004 0.00039 0.00139 0.00072 86 11 C 1S 0.00001 -0.00001 -0.00012 0.70893 -0.69541 87 2S 0.00030 0.00007 -0.00038 0.03495 -0.03526 88 2PX 0.00026 -0.00004 0.00006 0.00041 -0.00036 89 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 90 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 91 3S -0.00225 0.00022 0.00089 -0.00734 0.01891 92 3PX -0.00104 0.00037 0.00066 0.00005 0.00024 93 3PY 0.00064 0.00007 0.00057 0.00043 0.00481 94 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 95 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 96 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 97 4ZZ 0.00006 -0.00003 -0.00003 -0.00641 0.00598 98 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 99 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 100 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 101 12 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 102 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 103 13 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 104 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 106 2S -0.00005 0.00009 -0.00025 -0.00007 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0.00000 0.00000 0.71641 180 3S 0.45245 0.00000 0.00000 0.00000 0.75616 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21185 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23205 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26576 182 3PY 0.00000 0.26986 183 3PZ 0.00000 0.00000 0.30840 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72501 4 2PY 0.68458 5 2PZ 0.69613 6 3S 0.58933 7 3PX 0.33283 8 3PY 0.27006 9 3PZ 0.28728 10 4XX 0.00505 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00716 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70382 18 2PX 0.61237 19 2PY 0.72531 20 2PZ 0.68242 21 3S 0.59633 22 3PX 0.32758 23 3PY 0.24315 24 3PZ 0.25793 25 4XX -0.01514 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70385 33 2PX 0.61232 34 2PY 0.72539 35 2PZ 0.68250 36 3S 0.59606 37 3PX 0.32780 38 3PY 0.24306 39 3PZ 0.25794 40 4XX -0.01516 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00661 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68131 48 2PX 0.72497 49 2PY 0.68461 50 2PZ 0.69615 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27014 54 3PZ 0.28726 55 4XX 0.00504 56 4YY -0.00216 57 4ZZ -0.00062 58 4XY 0.00717 59 4XZ 0.00968 60 4YZ 0.00761 61 5 H 1S 0.53199 62 2S 0.32148 63 6 H 1S 0.52953 64 2S 0.32408 65 7 H 1S 0.53198 66 2S 0.32147 67 8 H 1S 0.52952 68 2S 0.32410 69 9 C 1S 1.99219 70 2S 0.70392 71 2PX 0.59315 72 2PY 0.75713 73 2PZ 0.65423 74 3S 0.49511 75 3PX 0.25387 76 3PY 0.17405 77 3PZ 0.26757 78 4XX -0.00742 79 4YY 0.00528 80 4ZZ -0.00003 81 4XY 0.01111 82 4XZ 0.01091 83 4YZ 0.01425 84 10 H 1S 0.52971 85 2S 0.30215 86 11 C 1S 1.99219 87 2S 0.70396 88 2PX 0.59320 89 2PY 0.75705 90 2PZ 0.65435 91 3S 0.49484 92 3PX 0.25387 93 3PY 0.17393 94 3PZ 0.26765 95 4XX -0.00743 96 4YY 0.00525 97 4ZZ -0.00002 98 4XY 0.01113 99 4XZ 0.01090 100 4YZ 0.01425 101 12 H 1S 0.52970 102 2S 0.30211 103 13 H 1S 0.53358 104 2S 0.34362 105 14 H 1S 0.53359 106 2S 0.34360 107 15 C 1S 1.99191 108 2S 0.70503 109 2PX 0.64890 110 2PY 0.74800 111 2PZ 0.68315 112 3S 0.50001 113 3PX 0.32207 114 3PY 0.20196 115 3PZ 0.30107 116 4XX -0.01177 117 4YY 0.00154 118 4ZZ -0.00526 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70499 126 2PX 0.64897 127 2PY 0.74791 128 2PZ 0.68318 129 3S 0.50004 130 3PX 0.32191 131 3PY 0.20210 132 3PZ 0.30109 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00529 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35111 141 19 O 1S 1.99234 142 2S 0.89931 143 2PX 0.93691 144 2PY 0.96343 145 2PZ 1.01255 146 3S 1.00627 147 3PX 0.52120 148 3PY 0.55952 149 3PZ 0.56898 150 4XX 0.00129 151 4YY -0.00121 152 4ZZ -0.00485 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 C 1S 1.99193 157 2S 0.70992 158 2PX 0.72996 159 2PY 0.53058 160 2PZ 0.72498 161 3S 0.45533 162 3PX 0.24759 163 3PY 0.09849 164 3PZ 0.23706 165 4XX 0.01406 166 4YY 0.00335 167 4ZZ 0.01373 168 4XY 0.01769 169 4XZ 0.00681 170 4YZ 0.01936 171 21 H 1S 0.54013 172 2S 0.30935 173 22 H 1S 0.54161 174 2S 0.31782 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96368 179 2PZ 1.01223 180 3S 1.00624 181 3PX 0.52120 182 3PY 0.55969 183 3PZ 0.56866 184 4XX 0.00128 185 4YY -0.00123 186 4ZZ -0.00483 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060597 0.374442 -0.033031 0.333673 0.352763 0.375813 2 C 0.374442 4.999421 -0.022709 -0.033017 -0.033814 -0.039431 3 C -0.033031 -0.022709 4.999122 0.374517 0.001393 0.002378 4 C 0.333673 -0.033017 0.374517 5.060542 -0.027678 -0.034051 5 H 0.352763 -0.033814 0.001393 -0.027678 0.605915 -0.042558 6 H 0.375813 -0.039431 0.002378 -0.034051 -0.042558 0.602082 7 H -0.027668 0.001384 -0.033808 0.352734 -0.012409 0.004407 8 H -0.034071 0.002390 -0.039441 0.375833 0.004403 -0.012448 9 C -0.004166 0.109792 -0.006315 -0.014396 -0.010483 0.002067 10 H 0.000466 -0.018685 0.001041 0.000285 0.000522 -0.000059 11 C -0.014441 -0.006332 0.109528 -0.004075 0.000554 0.000341 12 H 0.000286 0.001040 -0.018577 0.000456 -0.000050 0.000003 13 H 0.005215 0.000136 0.361917 -0.051205 -0.000156 -0.000112 14 H -0.051193 0.361909 0.000138 0.005215 -0.000667 -0.000657 15 C -0.031234 -0.043920 0.553600 -0.023534 0.001072 0.001692 16 H -0.000156 0.006078 -0.052125 0.005699 0.000017 -0.000001 17 C -0.023505 0.553230 -0.043973 -0.031227 0.003497 -0.005874 18 H 0.005697 -0.052129 0.006076 -0.000155 -0.000199 -0.000050 19 O -0.004490 -0.010808 -0.000387 0.000317 0.013061 0.000029 20 C -0.000444 0.000260 0.000262 -0.000447 -0.000290 -0.000014 21 H 0.000065 -0.000074 -0.000074 0.000065 0.000258 -0.000002 22 H 0.000519 0.000715 0.000712 0.000525 -0.001797 0.000088 23 O 0.000323 -0.000390 -0.010786 -0.004502 0.000123 -0.000028 7 8 9 10 11 12 1 C -0.027668 -0.034071 -0.004166 0.000466 -0.014441 0.000286 2 C 0.001384 0.002390 0.109792 -0.018685 -0.006332 0.001040 3 C -0.033808 -0.039441 -0.006315 0.001041 0.109528 -0.018577 4 C 0.352734 0.375833 -0.014396 0.000285 -0.004075 0.000456 5 H -0.012409 0.004403 -0.010483 0.000522 0.000554 -0.000050 6 H 0.004407 -0.012448 0.002067 -0.000059 0.000341 0.000003 7 H 0.605961 -0.042583 0.000553 -0.000050 -0.010526 0.000522 8 H -0.042583 0.602113 0.000341 0.000003 0.002061 -0.000059 9 C 0.000553 0.000341 4.923843 0.381030 0.490225 -0.042184 10 H -0.000050 0.000003 0.381030 0.540791 -0.042174 -0.000191 11 C -0.010526 0.002061 0.490225 -0.042174 4.923581 0.381023 12 H 0.000522 -0.000059 -0.042184 -0.000191 0.381023 0.540622 13 H -0.000665 -0.000656 0.001096 -0.000033 -0.008885 -0.000376 14 H -0.000156 -0.000112 -0.008922 -0.000384 0.001104 -0.000034 15 C 0.003488 -0.005854 -0.022807 0.002103 -0.016787 -0.004212 16 H -0.000199 -0.000050 -0.000073 0.000020 0.000633 0.000297 17 C 0.001075 0.001684 -0.017008 -0.004217 -0.022864 0.002111 18 H 0.000017 -0.000001 0.000629 0.000299 -0.000075 0.000020 19 O 0.000124 -0.000028 0.230577 -0.036740 -0.039169 0.002501 20 C -0.000292 -0.000014 -0.058184 0.005646 -0.058167 0.005651 21 H 0.000259 -0.000002 0.003986 0.000082 0.003978 0.000081 22 H -0.001805 0.000088 0.004881 -0.000394 0.004893 -0.000393 23 O 0.013092 0.000029 -0.039174 0.002500 0.230709 -0.036727 13 14 15 16 17 18 1 C 0.005215 -0.051193 -0.031234 -0.000156 -0.023505 0.005697 2 C 0.000136 0.361909 -0.043920 0.006078 0.553230 -0.052129 3 C 0.361917 0.000138 0.553600 -0.052125 -0.043973 0.006076 4 C -0.051205 0.005215 -0.023534 0.005699 -0.031227 -0.000155 5 H -0.000156 -0.000667 0.001072 0.000017 0.003497 -0.000199 6 H -0.000112 -0.000657 0.001692 -0.000001 -0.005874 -0.000050 7 H -0.000665 -0.000156 0.003488 -0.000199 0.001075 0.000017 8 H -0.000656 -0.000112 -0.005854 -0.000050 0.001684 -0.000001 9 C 0.001096 -0.008922 -0.022807 -0.000073 -0.017008 0.000629 10 H -0.000033 -0.000384 0.002103 0.000020 -0.004217 0.000299 11 C -0.008885 0.001104 -0.016787 0.000633 -0.022864 -0.000075 12 H -0.000376 -0.000034 -0.004212 0.000297 0.002111 0.000020 13 H 0.613632 -0.000004 -0.042415 -0.007996 0.007378 -0.000145 14 H -0.000004 0.613637 0.007381 -0.000145 -0.042418 -0.007993 15 C -0.042415 0.007381 4.905892 0.367122 0.509929 -0.051737 16 H -0.007996 -0.000145 0.367122 0.624234 -0.051764 -0.007408 17 C 0.007378 -0.042418 0.509929 -0.051764 4.906595 0.367140 18 H -0.000145 -0.007993 -0.051737 -0.007408 0.367140 0.624206 19 O -0.000011 0.000524 0.000473 0.000001 0.000583 -0.000014 20 C -0.000038 -0.000038 -0.000126 0.000000 -0.000127 0.000000 21 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 22 H 0.000009 0.000009 -0.000061 0.000000 -0.000062 0.000000 23 O 0.000523 -0.000011 0.000577 -0.000014 0.000475 0.000001 19 20 21 22 23 1 C -0.004490 -0.000444 0.000065 0.000519 0.000323 2 C -0.010808 0.000260 -0.000074 0.000715 -0.000390 3 C -0.000387 0.000262 -0.000074 0.000712 -0.010786 4 C 0.000317 -0.000447 0.000065 0.000525 -0.004502 5 H 0.013061 -0.000290 0.000258 -0.001797 0.000123 6 H 0.000029 -0.000014 -0.000002 0.000088 -0.000028 7 H 0.000124 -0.000292 0.000259 -0.001805 0.013092 8 H -0.000028 -0.000014 -0.000002 0.000088 0.000029 9 C 0.230577 -0.058184 0.003986 0.004881 -0.039174 10 H -0.036740 0.005646 0.000082 -0.000394 0.002500 11 C -0.039169 -0.058167 0.003978 0.004893 0.230709 12 H 0.002501 0.005651 0.000081 -0.000393 -0.036727 13 H -0.000011 -0.000038 0.000000 0.000009 0.000523 14 H 0.000524 -0.000038 0.000000 0.000009 -0.000011 15 C 0.000473 -0.000126 0.000006 -0.000061 0.000577 16 H 0.000001 0.000000 0.000000 0.000000 -0.000014 17 C 0.000583 -0.000127 0.000006 -0.000062 0.000475 18 H -0.000014 0.000000 0.000000 0.000000 0.000001 19 O 8.190678 0.255710 -0.035487 -0.050926 -0.042482 20 C 0.255710 4.669038 0.366210 0.360635 0.255600 21 H -0.035487 0.366210 0.618360 -0.072757 -0.035477 22 H -0.050926 0.360635 -0.072757 0.665472 -0.050923 23 O -0.042482 0.255600 -0.035477 -0.050923 8.190460 Mulliken charges: 1 1 C -0.285463 2 C -0.149487 3 C -0.149458 4 C -0.285575 5 H 0.146523 6 H 0.146384 7 H 0.146546 8 H 0.146373 9 C 0.074693 10 H 0.168139 11 C 0.074866 12 H 0.168188 13 H 0.122791 14 H 0.122818 15 C -0.110648 16 H 0.115830 17 C -0.110664 18 H 0.115820 19 O -0.474037 20 C 0.199168 21 H 0.150517 22 H 0.140573 23 O -0.473898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007444 2 C -0.026670 3 C -0.026666 4 C 0.007345 9 C 0.242832 11 C 0.243054 15 C 0.005182 17 C 0.005156 19 O -0.474037 20 C 0.490258 23 O -0.473898 APT charges: 1 1 C 0.068950 2 C 0.123887 3 C 0.123150 4 C 0.068939 5 H -0.021303 6 H -0.041884 7 H -0.021287 8 H -0.041906 9 C 0.345401 10 H 0.008088 11 C 0.346097 12 H 0.008220 13 H -0.027101 14 H -0.027084 15 C -0.098629 16 H 0.001886 17 C -0.099758 18 H 0.001937 19 O -0.678164 20 C 0.788503 21 H -0.078408 22 H -0.070699 23 O -0.678832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005763 2 C 0.096802 3 C 0.096049 4 C 0.005746 9 C 0.353489 11 C 0.354317 15 C -0.096743 17 C -0.097822 19 O -0.678164 20 C 0.639396 23 O -0.678832 Electronic spatial extent (au): = 1462.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0606 YY= -66.2577 ZZ= -61.0978 XY= -0.0029 XZ= 2.5912 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5886 YY= -1.7856 ZZ= 3.3742 XY= -0.0029 XZ= 2.5912 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3381 YYY= 0.0092 ZZZ= -4.5876 XYY= -4.5856 XXY= -0.0143 XXZ= 2.3230 XZZ= 4.2933 YZZ= -0.0051 YYZ= -4.6296 XYZ= -0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3999 YYYY= -454.0226 ZZZZ= -400.8083 XXXY= -0.0338 XXXZ= 25.2344 YYYX= 0.0022 YYYZ= -0.0029 ZZZX= -1.4155 ZZZY= 0.0209 XXYY= -270.3169 XXZZ= -230.4644 YYZZ= -137.0174 XXYZ= -0.0210 YYXZ= 2.4748 ZZXY= 0.0056 N-N= 6.505286701039D+02 E-N=-2.466025945668D+03 KE= 4.958566893506D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176875 29.026248 2 O -19.176789 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186445 15.888561 7 O -10.186400 15.885953 8 O -10.180368 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876099 11 O -10.168859 15.885778 12 O -1.107166 2.296515 13 O -1.013194 2.785725 14 O -0.829083 1.400526 15 O -0.765909 1.721694 16 O -0.733692 1.473748 17 O -0.728676 1.513930 18 O -0.643758 1.895225 19 O -0.614529 1.756574 20 O -0.603985 1.457174 21 O -0.584674 1.408520 22 O -0.532371 1.336106 23 O -0.511527 1.178854 24 O -0.494177 0.996015 25 O -0.470195 1.352498 26 O -0.446715 1.573899 27 O -0.443552 1.142311 28 O -0.441058 1.574389 29 O -0.405579 1.357449 30 O -0.397902 1.212971 31 O -0.389632 1.719241 32 O -0.384145 1.292248 33 O -0.373275 1.574732 34 O -0.355256 2.367261 35 O -0.348812 1.413605 36 O -0.328582 1.796794 37 O -0.319425 1.469974 38 O -0.317077 1.391315 39 O -0.286256 1.368491 40 O -0.198002 1.279586 41 O -0.185595 1.798706 42 V -0.006984 1.479556 43 V 0.010187 1.673678 44 V 0.083776 0.939939 45 V 0.112321 0.984362 46 V 0.119130 1.770348 47 V 0.122480 1.842227 48 V 0.123162 1.000610 49 V 0.135171 1.073489 50 V 0.144248 1.535401 51 V 0.145258 1.041248 52 V 0.163938 1.653299 53 V 0.171446 1.388491 54 V 0.177645 1.367711 55 V 0.192701 1.270983 56 V 0.197764 2.353155 57 V 0.203003 1.219662 58 V 0.228843 1.314941 59 V 0.236117 1.143498 60 V 0.242707 1.412194 61 V 0.249120 1.439821 62 V 0.304393 1.683466 63 V 0.313626 1.479590 64 V 0.326620 1.752150 65 V 0.370134 2.525746 66 V 0.432160 1.929596 67 V 0.473977 1.814286 68 V 0.477968 1.842629 69 V 0.491398 1.615933 70 V 0.508289 2.036159 71 V 0.523166 2.095748 72 V 0.546525 2.522282 73 V 0.547876 1.756252 74 V 0.548670 2.108273 75 V 0.568900 2.371428 76 V 0.579349 2.171824 77 V 0.607436 2.323771 78 V 0.613357 1.950970 79 V 0.618231 1.942515 80 V 0.636311 2.358939 81 V 0.663094 2.521651 82 V 0.678634 2.531993 83 V 0.712837 2.399550 84 V 0.722932 2.418550 85 V 0.740946 2.512555 86 V 0.751907 2.579644 87 V 0.775356 2.174147 88 V 0.795758 2.393661 89 V 0.798768 2.614786 90 V 0.810677 2.533415 91 V 0.828476 2.500820 92 V 0.842044 2.285582 93 V 0.854433 2.766091 94 V 0.864511 2.706372 95 V 0.880610 2.597152 96 V 0.884457 2.489945 97 V 0.885201 2.710062 98 V 0.887091 2.868262 99 V 0.898058 2.577308 100 V 0.913817 2.700635 101 V 0.937171 2.656059 102 V 0.940291 2.589336 103 V 0.951222 2.714882 104 V 1.007941 2.256272 105 V 1.014400 2.335797 106 V 1.022974 2.836228 107 V 1.027214 2.465449 108 V 1.092063 3.076148 109 V 1.099189 2.654766 110 V 1.114150 2.822962 111 V 1.149196 2.615992 112 V 1.151828 2.999902 113 V 1.189417 2.470836 114 V 1.204056 2.548068 115 V 1.251290 2.394810 116 V 1.264414 2.522655 117 V 1.367265 2.620228 118 V 1.370427 2.851715 119 V 1.398330 2.557531 120 V 1.427123 2.655598 121 V 1.432157 2.569743 122 V 1.438581 2.643527 123 V 1.475732 2.604507 124 V 1.492051 2.727398 125 V 1.526430 2.731792 126 V 1.585295 2.729151 127 V 1.639978 2.848189 128 V 1.661069 2.867776 129 V 1.720430 2.847752 130 V 1.723418 2.955977 131 V 1.758450 2.890026 132 V 1.770892 3.084061 133 V 1.794195 3.089677 134 V 1.860004 3.080330 135 V 1.877765 3.223114 136 V 1.885334 3.369047 137 V 1.908418 3.243835 138 V 1.935592 3.247677 139 V 1.958248 3.419655 140 V 1.976510 3.549561 141 V 1.978368 3.699817 142 V 1.981027 3.551020 143 V 2.000549 3.502633 144 V 2.019374 3.666165 145 V 2.041557 3.521429 146 V 2.088883 3.490907 147 V 2.120239 3.689722 148 V 2.140799 3.517713 149 V 2.160265 3.640883 150 V 2.230080 3.505888 151 V 2.254873 3.549585 152 V 2.262045 3.557657 153 V 2.279837 3.600128 154 V 2.291951 3.680091 155 V 2.309562 3.817513 156 V 2.318536 3.601926 157 V 2.371177 3.779121 158 V 2.401507 3.844960 159 V 2.434366 3.875151 160 V 2.448093 3.771405 161 V 2.451441 3.854183 162 V 2.484073 3.927507 163 V 2.522288 3.909418 164 V 2.545395 4.007165 165 V 2.598895 4.362564 166 V 2.627398 4.427836 167 V 2.645172 4.262162 168 V 2.675696 4.223218 169 V 2.692957 4.304565 170 V 2.694420 4.369000 171 V 2.736156 4.291628 172 V 2.765950 4.303108 173 V 2.803870 4.577581 174 V 2.866859 4.485898 175 V 2.879927 4.651865 176 V 2.944564 4.768112 177 V 3.105784 4.916605 178 V 3.131184 4.838721 179 V 4.006251 10.862557 180 V 4.105736 10.794546 181 V 4.127668 10.147715 182 V 4.252015 10.394810 183 V 4.268096 10.250035 184 V 4.362048 10.479285 185 V 4.370186 10.258826 186 V 4.448556 10.340483 187 V 4.489353 10.367764 188 V 4.649642 10.705339 189 V 4.874499 11.552498 Total kinetic energy from orbitals= 4.958566893506D+02 Exact polarizability: 121.191 -0.012 96.577 6.401 -0.005 86.091 Approx polarizability: 204.013 -0.060 180.116 8.214 0.013 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8388 -6.5815 -0.0007 -0.0003 0.0004 1.4809 Low frequencies --- 12.4881 98.4867 123.0168 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6374552 5.1134832 9.0333913 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8387 98.4819 123.0132 Red. masses -- 6.9479 4.2689 2.4712 Frc consts -- 1.1449 0.0244 0.0220 IR Inten -- 0.4129 0.0098 10.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 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 0.02 0.01 0.00 0.03 4 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 5 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 6 1 -0.11 0.02 -0.11 -0.07 0.10 0.02 -0.05 -0.01 0.02 7 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 8 1 -0.11 -0.02 -0.10 0.07 0.10 -0.01 -0.06 0.01 0.02 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 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 12 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 13 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 14 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.01 0.00 0.03 15 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 16 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 17 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 18 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 21 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 22 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1225 172.9894 199.9974 Red. masses -- 4.5130 4.0395 1.8499 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4473 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 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 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 5 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 6 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 7 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 8 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 9 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 6 0.06 0.07 -0.09 0.02 0.01 -0.09 0.01 0.02 0.00 12 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 13 1 -0.29 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 14 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 15 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 16 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 17 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 18 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 19 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 20 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 21 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 23 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 7 8 9 A A A Frequencies -- 244.2497 278.3643 369.6393 Red. masses -- 6.9585 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3916 0.2561 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 2 6 -0.06 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 4 6 0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 5 1 -0.05 0.10 0.06 -0.01 0.00 0.14 0.19 0.01 -0.28 6 1 -0.05 0.00 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 7 1 0.05 0.10 -0.06 -0.01 0.00 0.14 0.19 -0.01 -0.28 8 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.12 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 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 12 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 13 1 0.00 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 14 1 0.00 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 15 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 16 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 17 6 -0.02 0.12 0.04 0.25 0.00 -0.08 0.04 0.00 -0.12 18 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 20 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 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 -- 507.8360 539.4768 592.9189 Red. masses -- 4.7171 4.0279 3.8968 Frc consts -- 0.7168 0.6907 0.8071 IR Inten -- 6.5690 0.8393 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 -0.01 -0.07 -0.04 2 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 -0.11 0.03 -0.01 3 6 0.11 0.05 -0.02 0.02 0.03 0.14 0.10 0.04 0.01 4 6 0.02 -0.11 0.05 0.03 -0.15 0.16 0.01 -0.06 0.05 5 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 0.06 -0.08 -0.25 6 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.12 7 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 8 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 -0.16 -0.03 -0.11 9 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 -0.23 0.04 0.22 11 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.20 0.00 -0.19 12 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 13 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 -0.05 0.03 -0.01 14 1 0.03 0.03 0.06 0.01 0.05 0.10 0.05 0.01 0.02 15 6 -0.14 0.04 0.20 0.21 0.14 0.00 -0.04 0.07 0.16 16 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 -0.18 -0.05 0.33 17 6 0.14 0.04 -0.20 -0.21 0.14 0.00 0.03 0.06 -0.17 18 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 0.18 -0.03 -0.34 19 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 6 0.00 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 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 -- 595.6457 707.3979 745.7544 Red. masses -- 5.4292 1.2350 5.6455 Frc consts -- 1.1349 0.3641 1.8499 IR Inten -- 0.8930 31.6087 1.8719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 2 6 0.01 0.31 -0.02 0.02 -0.05 -0.01 0.01 -0.01 -0.01 3 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 4 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 5 1 -0.09 -0.04 0.03 0.00 0.02 -0.02 -0.03 0.04 0.07 6 1 -0.13 -0.11 -0.19 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 7 1 -0.09 0.04 0.05 0.00 -0.02 -0.02 -0.03 -0.04 0.07 8 1 -0.15 0.11 -0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 9 6 -0.06 -0.02 0.08 0.01 -0.02 0.03 0.09 0.02 0.09 10 1 -0.21 0.00 0.15 -0.26 0.06 0.19 -0.14 -0.22 -0.04 11 6 -0.04 0.02 0.07 0.01 0.02 0.03 0.09 -0.02 0.09 12 1 -0.19 0.00 0.13 -0.26 -0.06 0.19 -0.14 0.22 -0.04 13 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 14 1 0.05 0.30 -0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 15 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 16 1 0.02 0.21 0.09 0.31 0.03 -0.24 -0.27 -0.07 0.22 17 6 0.14 0.03 0.16 -0.04 0.02 0.04 0.03 -0.01 -0.04 18 1 0.04 -0.22 0.06 0.31 -0.03 -0.25 -0.27 0.07 0.22 19 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 21 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 22 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 23 8 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8984 811.9941 834.9254 Red. masses -- 1.2027 1.8123 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7243 0.0034 19.2680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 2 6 -0.02 0.05 0.00 -0.02 -0.07 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 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 5 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.02 0.06 6 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.01 -0.15 7 1 0.07 0.09 -0.16 0.00 0.04 0.11 0.02 0.01 -0.05 8 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 10 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 11 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 12 1 0.37 0.21 -0.32 0.17 0.05 -0.21 0.36 0.21 -0.42 13 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 14 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.11 15 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 16 1 0.22 0.09 -0.21 -0.15 0.00 0.18 0.14 0.04 -0.18 17 6 -0.03 0.00 0.03 -0.10 0.04 0.03 0.06 -0.01 0.00 18 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.05 0.18 19 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 20 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 840.1718 855.6437 875.8241 Red. masses -- 2.2453 1.4315 3.2610 Frc consts -- 0.9338 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3589 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 2 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 5 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.03 -0.06 6 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.01 0.03 0.00 7 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 8 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 0.08 12 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.34 0.38 -0.19 13 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 14 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 15 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 16 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.14 0.01 0.10 17 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 18 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.15 0.13 0.01 -0.09 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 21 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 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 -- 924.8054 948.6916 961.8724 Red. masses -- 2.2213 3.1667 1.2952 Frc consts -- 1.1193 1.6792 0.7060 IR Inten -- 0.6116 48.4094 1.6072 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.00 0.06 3 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 5 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.02 0.00 6 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 -0.15 0.02 7 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 8 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.01 9 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.13 -0.20 -0.15 11 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 12 1 0.01 0.10 -0.11 -0.39 0.19 -0.06 0.12 0.20 -0.15 13 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.49 0.07 -0.16 14 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 15 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.02 -0.04 16 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.23 -0.09 0.19 17 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.05 18 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.26 0.10 0.21 19 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 20 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 21 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 23 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 962.4940 1007.0624 1012.0984 Red. masses -- 1.7848 5.4119 1.7601 Frc consts -- 0.9742 3.2338 1.0623 IR Inten -- 12.9523 19.6483 7.3904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.06 -0.01 0.02 0.00 -0.02 -0.03 -0.08 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 -0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 5 1 0.02 0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 6 1 0.06 0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 7 1 -0.02 0.06 0.09 0.02 0.04 0.00 0.04 -0.01 0.05 8 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 9 6 0.01 0.02 -0.01 0.21 -0.06 0.19 -0.02 0.02 0.01 10 1 0.07 0.05 0.00 0.15 -0.24 0.08 0.08 -0.01 -0.05 11 6 -0.01 0.01 0.01 0.21 0.06 0.18 0.02 0.02 -0.01 12 1 -0.08 0.03 0.02 0.15 0.24 0.08 -0.08 -0.01 0.05 13 1 -0.16 -0.12 0.00 -0.24 0.00 0.03 -0.48 0.00 0.33 14 1 0.11 -0.11 0.01 -0.23 0.01 0.02 0.49 0.00 -0.33 15 6 -0.03 0.04 0.12 0.00 0.00 0.03 -0.08 -0.06 -0.05 16 1 0.53 0.14 -0.34 0.09 0.01 -0.04 0.15 0.02 -0.27 17 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 18 1 -0.50 0.13 0.32 0.08 -0.01 -0.03 -0.15 0.03 0.27 19 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 20 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 21 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 -0.05 0.17 -0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2394 1053.6267 1071.1439 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1870 5.9496 96.9921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 2 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 3 6 -0.05 0.14 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 4 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 5 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 6 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 7 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 8 1 -0.04 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.17 11 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 12 1 0.01 0.13 -0.08 0.06 0.00 0.03 0.29 -0.50 0.16 13 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 14 1 -0.15 -0.16 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 15 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 16 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 17 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 18 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 20 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 21 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 22 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.07 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3103 1111.4540 1158.1761 Red. masses -- 3.1547 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1720 IR Inten -- 0.6404 0.6259 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 2 6 -0.02 -0.01 0.02 -0.04 0.00 -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 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 5 1 -0.01 0.05 0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 6 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 7 1 0.01 0.04 -0.09 0.01 0.16 0.12 0.01 0.03 0.02 8 1 0.05 -0.01 0.08 0.03 0.24 0.12 -0.01 -0.03 -0.02 9 6 0.13 0.00 0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 0.59 -0.11 -0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 6 -0.13 0.00 -0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 12 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 13 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 14 1 0.04 -0.03 -0.02 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 15 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 16 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 17 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 18 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 19 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 20 6 0.00 -0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 21 1 0.00 0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 22 1 0.00 0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 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 -- 1184.5326 1184.7898 1206.2031 Red. masses -- 1.1420 1.1712 1.8406 Frc consts -- 0.9440 0.9686 1.5778 IR Inten -- 45.2692 1.7246 208.3182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 2 6 0.03 0.01 0.02 -0.04 -0.03 -0.05 -0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.05 -0.04 0.05 -0.01 0.01 0.00 4 6 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.01 5 1 -0.06 0.29 -0.19 0.00 0.00 0.00 0.02 -0.01 0.02 6 1 0.01 -0.01 0.04 0.01 -0.11 0.05 -0.07 0.27 -0.20 7 1 -0.06 -0.27 -0.18 -0.02 -0.11 -0.07 0.02 0.01 0.02 8 1 0.02 0.04 0.06 0.00 -0.09 -0.04 -0.07 -0.27 -0.20 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 11 6 0.03 -0.01 0.01 0.01 0.00 0.00 -0.06 0.05 -0.05 12 1 0.00 -0.03 0.04 0.00 -0.01 0.01 -0.31 0.31 -0.18 13 1 0.13 -0.01 0.27 0.32 -0.05 0.52 0.10 0.00 0.18 14 1 0.24 0.03 0.45 -0.25 -0.04 -0.38 0.10 0.00 0.18 15 6 -0.01 0.01 -0.01 -0.02 0.04 -0.02 0.00 0.01 0.00 16 1 -0.14 0.30 -0.12 -0.19 0.42 -0.17 -0.10 0.23 -0.09 17 6 -0.02 -0.02 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 18 1 -0.20 -0.44 -0.18 0.13 0.28 0.11 -0.10 -0.23 -0.09 19 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.10 -0.02 0.08 20 6 0.04 0.00 0.01 0.01 0.00 0.00 -0.09 0.00 -0.06 21 1 0.04 0.00 0.06 0.01 0.02 0.01 -0.09 0.00 -0.09 22 1 -0.05 0.00 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.03 23 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.10 0.02 0.08 37 38 39 A A A Frequencies -- 1208.0847 1236.3032 1298.8913 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0165 22.2931 3.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 2 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 5 1 0.00 0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 6 1 0.00 -0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 7 1 0.00 0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 8 1 0.00 -0.01 0.00 -0.11 -0.41 -0.33 0.04 0.51 0.21 9 6 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 0.02 0.03 0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 6 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 12 1 -0.02 0.03 -0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 13 1 0.01 0.00 0.01 0.10 0.02 0.03 0.01 -0.01 0.04 14 1 -0.01 0.00 -0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 1 0.00 0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 19 8 -0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 21 1 0.00 -0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 23 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2774 1318.7098 1371.3544 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0261 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 2 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 5 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 6 1 -0.01 0.05 -0.03 0.07 -0.23 0.18 0.08 -0.24 0.18 7 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 8 1 0.01 0.05 0.03 0.07 0.22 0.17 -0.08 -0.24 -0.19 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 12 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 14 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 15 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 16 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 17 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 18 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 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 -- 1403.4402 1453.8244 1464.5460 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1954 1.6845 IR Inten -- 2.7750 81.0589 4.2245 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 2 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 -0.01 0.00 5 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 -0.02 0.05 0.00 6 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 0.02 0.02 0.01 7 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 0.02 0.05 0.00 8 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 -0.02 0.02 -0.01 9 6 0.00 0.00 0.00 0.07 0.21 0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 -0.10 -0.13 -0.05 11 6 0.00 0.00 0.00 0.06 -0.21 0.01 -0.04 0.03 -0.03 12 1 0.01 0.00 -0.01 -0.38 0.15 -0.17 0.10 -0.14 0.05 13 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 -0.01 0.00 0.00 14 1 0.21 0.05 0.30 -0.04 0.03 -0.27 0.01 0.00 0.01 15 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 16 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 0.01 -0.01 17 6 -0.01 -0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 18 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 0.01 0.01 19 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 -0.03 20 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.12 0.00 21 1 0.00 0.04 0.00 0.02 -0.01 -0.01 0.00 -0.64 0.00 22 1 0.00 0.04 0.00 -0.02 -0.01 0.01 0.00 -0.70 0.00 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 -- 1482.8099 1521.1384 1540.2778 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0381 1.3318 6.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 2 6 -0.09 0.00 -0.12 0.01 0.01 0.01 0.02 0.02 0.02 3 6 -0.09 0.00 -0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 4 6 0.01 -0.03 0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 5 1 0.01 -0.09 0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 6 1 0.06 -0.05 0.10 0.36 0.25 0.21 0.35 0.26 0.18 7 1 0.01 0.09 0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 8 1 0.06 0.05 0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 9 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 10 1 -0.11 -0.04 -0.06 0.01 0.01 0.00 0.06 0.03 0.05 11 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 12 1 -0.11 0.04 -0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 13 1 0.30 0.00 0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 14 1 0.30 0.00 0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 15 6 0.02 0.11 0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 16 1 0.20 -0.23 0.18 -0.01 0.06 -0.01 0.03 -0.05 0.02 17 6 0.02 -0.11 0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 18 1 0.20 0.23 0.18 0.02 0.06 0.01 0.03 0.05 0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 22 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5836 1583.0549 1601.7083 Red. masses -- 2.9916 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0818 7.1352 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 2 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 3 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.15 0.08 -0.17 4 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 5 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 6 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 7 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 8 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 9 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 11 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 13 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 14 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 15 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 16 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 17 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.15 -0.12 -0.16 18 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.44 0.04 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4025 3020.9631 3036.3277 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5779 106.8681 72.4673 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 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 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 5 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 6 1 -0.46 0.22 0.47 0.02 -0.01 -0.02 0.45 -0.21 -0.46 7 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 8 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 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 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 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 -- 3061.1674 3069.0887 3087.3665 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1579 6.0494 6.1417 IR Inten -- 86.3688 7.6602 35.9323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 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 -0.01 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 5 1 0.06 0.02 0.02 0.62 0.24 0.18 0.61 0.24 0.18 6 1 0.00 0.00 0.00 0.06 -0.04 -0.08 0.12 -0.07 -0.14 7 1 0.06 -0.02 0.02 -0.63 0.25 -0.18 0.60 -0.24 0.18 8 1 0.00 0.00 0.00 -0.07 -0.04 0.09 0.12 0.07 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 22 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 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 -- 3153.4875 3159.2491 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9189 5.7986 49.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 7 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.50 0.05 -0.07 0.63 0.06 -0.05 0.49 0.04 14 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.48 -0.04 15 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 16 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.22 0.25 0.25 0.36 17 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 18 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3185.8061 3290.8940 3307.6492 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7691 0.0870 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.04 10 1 0.00 0.00 0.00 0.18 -0.44 0.54 0.17 -0.42 0.51 11 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.05 12 1 0.00 0.00 0.00 -0.18 -0.42 -0.52 0.18 0.44 0.54 13 1 -0.03 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 -- 944.855961782.094031902.43275 X 0.99987 0.00000 0.01598 Y 0.00001 1.00000 -0.00023 Z -0.01598 0.00023 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01271 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.3 (Joules/Mol) 121.69820 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.69 176.99 194.41 248.89 287.75 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.14 1575.91 1599.13 1666.35 1704.28 1704.65 1735.46 1738.16 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.36 4346.49 4368.59 4404.33 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193938 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.567 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431292D-73 -73.365228 -168.929681 Total V=0 0.691941D+16 15.840069 36.473107 Vib (Bot) 0.913152D-87 -87.039457 -200.415756 Vib (Bot) 1 0.208452D+01 0.319006 0.734539 Vib (Bot) 2 0.166009D+01 0.220132 0.506873 Vib (Bot) 3 0.150677D+01 0.178048 0.409970 Vib (Bot) 4 0.116382D+01 0.065884 0.151705 Vib (Bot) 5 0.996991D+00 -0.001309 -0.003014 Vib (Bot) 6 0.801223D+00 -0.096247 -0.221617 Vib (Bot) 7 0.691279D+00 -0.160347 -0.369212 Vib (Bot) 8 0.492653D+00 -0.307459 -0.707950 Vib (Bot) 9 0.321377D+00 -0.492986 -1.135141 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253671D+00 -0.595730 -1.371718 Vib (Bot) 12 0.251808D+00 -0.598931 -1.379090 Vib (V=0) 0.146501D+03 2.165841 4.987032 Vib (V=0) 1 0.264365D+01 0.422204 0.972160 Vib (V=0) 2 0.223375D+01 0.349036 0.803684 Vib (V=0) 3 0.208756D+01 0.319640 0.735998 Vib (V=0) 4 0.176668D+01 0.247157 0.569100 Vib (V=0) 5 0.161534D+01 0.208265 0.479547 Vib (V=0) 6 0.144444D+01 0.159698 0.367718 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120193D+01 0.079879 0.183929 Vib (V=0) 9 0.109438D+01 0.039167 0.090184 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640692D+06 5.806649 13.370304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000407 0.000003007 -0.000007572 2 6 -0.000031875 -0.000009714 0.000010309 3 6 0.000039000 -0.000008765 -0.000009019 4 6 -0.000001162 0.000002295 0.000015007 5 1 0.000007065 0.000001891 -0.000001757 6 1 0.000000312 0.000000385 0.000001856 7 1 -0.000003145 -0.000000298 -0.000008327 8 1 0.000001406 0.000000997 -0.000000541 9 6 0.000048788 0.000001230 -0.000017147 10 1 -0.000013088 0.000000156 0.000010498 11 6 -0.000055407 -0.000008730 0.000017588 12 1 0.000012375 0.000000006 -0.000011619 13 1 -0.000010660 -0.000001910 0.000005157 14 1 0.000008899 -0.000001771 -0.000006885 15 6 -0.000030303 0.000005968 -0.000006290 16 1 -0.000000888 0.000001250 0.000001067 17 6 0.000027805 0.000002825 0.000006838 18 1 0.000001603 0.000000711 -0.000001670 19 8 -0.000009414 0.000000996 0.000003818 20 6 -0.000000307 0.000003254 -0.000000443 21 1 -0.000000096 0.000003852 -0.000000386 22 1 -0.000003993 -0.000000113 0.000002799 23 8 0.000012678 0.000002476 -0.000003282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055407 RMS 0.000013445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018515 RMS 0.000003626 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.56594 -0.56480 -0.16962 0.16957 0.14504 D82 D71 D69 R17 D31 1 -0.14488 -0.11842 0.11835 0.11436 -0.11061 Angle between quadratic step and forces= 67.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034790 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R4 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R5 4.37369 0.00000 0.00000 0.00214 0.00214 4.37584 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R7 2.62043 -0.00002 0.00000 -0.00014 -0.00014 2.62030 R8 2.86306 0.00001 0.00000 0.00010 0.00010 2.86316 R9 4.37801 -0.00001 0.00000 -0.00206 -0.00206 4.37596 R10 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R11 2.62017 0.00002 0.00000 0.00012 0.00012 2.62029 R12 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R13 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R14 4.44283 -0.00001 0.00000 -0.00169 -0.00169 4.44115 R15 4.44262 0.00000 0.00000 -0.00146 -0.00146 4.44116 R16 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R17 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R18 2.63243 0.00000 0.00000 -0.00022 -0.00022 2.63221 R19 2.03569 0.00001 0.00000 0.00005 0.00005 2.03574 R20 2.63196 0.00001 0.00000 0.00024 0.00024 2.63220 R21 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R24 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R25 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R26 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.69187 0.00000 0.00000 -0.00008 -0.00008 2.69180 A1 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A2 1.91105 0.00000 0.00000 -0.00005 -0.00005 1.91100 A3 1.87936 0.00000 0.00000 0.00011 0.00011 1.87947 A4 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A5 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A6 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84427 A7 1.63629 0.00000 0.00000 -0.00049 -0.00049 1.63580 A8 2.01633 0.00000 0.00000 0.00011 0.00011 2.01644 A9 2.09853 0.00000 0.00000 0.00024 0.00024 2.09877 A10 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A11 1.72777 0.00000 0.00000 -0.00043 -0.00043 1.72735 A12 2.08075 0.00000 0.00000 0.00007 0.00007 2.08081 A13 1.63533 0.00000 0.00000 0.00044 0.00044 1.63577 A14 2.01654 0.00000 0.00000 -0.00009 -0.00010 2.01644 A15 2.09899 0.00000 0.00000 -0.00021 -0.00021 2.09878 A16 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A17 1.72691 0.00000 0.00000 0.00042 0.00042 1.72733 A18 2.08090 0.00000 0.00000 -0.00009 -0.00009 2.08082 A19 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A20 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91099 A23 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A24 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A25 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A26 2.15597 0.00000 0.00000 -0.00029 -0.00029 2.15568 A27 1.54485 0.00000 0.00000 -0.00070 -0.00070 1.54415 A28 1.86478 0.00000 0.00000 -0.00047 -0.00047 1.86430 A29 1.86566 0.00000 0.00000 -0.00009 -0.00009 1.86557 A30 2.21816 0.00000 0.00000 0.00037 0.00037 2.21853 A31 1.99430 0.00000 0.00000 0.00022 0.00022 1.99452 A32 1.90206 0.00001 0.00000 0.00022 0.00022 1.90228 A33 1.86382 0.00000 0.00000 0.00047 0.00047 1.86428 A34 1.54342 0.00000 0.00000 0.00070 0.00070 1.54413 A35 1.86542 0.00000 0.00000 0.00015 0.00015 1.86558 A36 2.21889 0.00000 0.00000 -0.00035 -0.00035 2.21854 A37 1.90252 -0.00001 0.00000 -0.00024 -0.00024 1.90228 A38 1.99476 0.00000 0.00000 -0.00024 -0.00024 1.99452 A39 2.09931 0.00000 0.00000 0.00007 0.00007 2.09938 A40 2.06757 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A41 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A42 2.06725 0.00001 0.00000 0.00016 0.00016 2.06741 A43 2.09946 0.00000 0.00000 -0.00007 -0.00007 2.09938 A44 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09053 A45 1.86552 0.00000 0.00000 -0.00008 -0.00008 1.86544 A46 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A47 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A48 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A49 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A50 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A51 1.91781 0.00000 0.00000 0.00007 0.00007 1.91788 A52 1.05510 0.00000 0.00000 0.00043 0.00043 1.05553 A53 1.82372 0.00000 0.00000 0.00027 0.00027 1.82399 A54 1.82349 0.00000 0.00000 0.00049 0.00049 1.82398 A55 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 D1 -1.22199 0.00000 0.00000 -0.00020 -0.00020 -1.22218 D2 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01200 D3 0.57018 0.00000 0.00000 -0.00095 -0.00095 0.56923 D4 0.95886 0.00000 0.00000 -0.00022 -0.00022 0.95865 D5 -0.83121 0.00000 0.00000 0.00004 0.00004 -0.83117 D6 2.75103 0.00000 0.00000 -0.00097 -0.00097 2.75006 D7 2.95606 0.00000 0.00000 -0.00023 -0.00023 2.95582 D8 1.16598 0.00000 0.00000 0.00003 0.00003 1.16601 D9 -1.53496 0.00000 0.00000 -0.00099 -0.00099 -1.53595 D10 -0.00102 0.00000 0.00000 0.00099 0.00099 -0.00003 D11 2.15901 0.00000 0.00000 0.00095 0.00095 2.15996 D12 -2.09026 0.00000 0.00000 0.00104 0.00104 -2.08921 D13 -2.16108 0.00000 0.00000 0.00106 0.00106 -2.16002 D14 -0.00105 0.00000 0.00000 0.00102 0.00102 -0.00003 D15 2.03287 0.00000 0.00000 0.00111 0.00111 2.03398 D16 2.08806 0.00000 0.00000 0.00109 0.00109 2.08915 D17 -2.03510 0.00000 0.00000 0.00106 0.00106 -2.03405 D18 -0.00118 0.00000 0.00000 0.00115 0.00115 -0.00004 D19 -1.77023 0.00000 0.00000 -0.00099 -0.00099 -1.77121 D20 0.42139 0.00000 0.00000 -0.00104 -0.00104 0.42034 D21 2.49333 0.00000 0.00000 -0.00106 -0.00106 2.49226 D22 -2.90791 0.00000 0.00000 0.00019 0.00019 -2.90772 D23 1.13258 0.00000 0.00000 0.00015 0.00015 1.13273 D24 -0.90173 0.00000 0.00000 0.00018 0.00018 -0.90155 D25 -0.87122 0.00000 0.00000 0.00019 0.00019 -0.87103 D26 -3.11392 0.00000 0.00000 0.00015 0.00015 -3.11377 D27 1.13496 0.00000 0.00000 0.00018 0.00018 1.13513 D28 1.25609 0.00000 0.00000 0.00012 0.00012 1.25621 D29 -0.98661 0.00000 0.00000 0.00009 0.00009 -0.98653 D30 -3.02092 0.00000 0.00000 0.00011 0.00011 -3.02081 D31 -0.60163 0.00000 0.00000 0.00069 0.00069 -0.60094 D32 2.78307 0.00000 0.00000 0.00042 0.00042 2.78349 D33 1.13893 0.00000 0.00000 -0.00009 -0.00009 1.13884 D34 -1.75955 0.00000 0.00000 -0.00036 -0.00036 -1.75991 D35 2.99667 0.00000 0.00000 -0.00037 -0.00037 2.99630 D36 0.09819 0.00000 0.00000 -0.00064 -0.00064 0.09755 D37 1.22236 0.00000 0.00000 -0.00017 -0.00017 1.22219 D38 -0.95848 0.00000 0.00000 -0.00016 -0.00016 -0.95863 D39 -2.95563 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D40 3.01194 0.00000 0.00000 0.00006 0.00006 3.01201 D41 0.83111 0.00000 0.00000 0.00007 0.00007 0.83118 D42 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16599 D43 -0.56830 0.00000 0.00000 -0.00089 -0.00089 -0.56918 D44 -2.74913 0.00000 0.00000 -0.00088 -0.00088 -2.75001 D45 1.53690 0.00000 0.00000 -0.00089 -0.00089 1.53600 D46 -1.13288 0.00000 0.00000 0.00013 0.00013 -1.13275 D47 2.90755 0.00000 0.00000 0.00015 0.00015 2.90770 D48 0.90138 0.00000 0.00000 0.00016 0.00016 0.90154 D49 3.11362 0.00000 0.00000 0.00013 0.00013 3.11375 D50 0.87087 0.00000 0.00000 0.00015 0.00015 0.87102 D51 -1.13531 0.00000 0.00000 0.00015 0.00015 -1.13515 D52 0.98642 0.00000 0.00000 0.00009 0.00009 0.98651 D53 -1.25633 0.00000 0.00000 0.00011 0.00011 -1.25622 D54 3.02068 0.00000 0.00000 0.00011 0.00011 3.02079 D55 -2.78382 0.00000 0.00000 0.00031 0.00031 -2.78351 D56 0.60029 0.00000 0.00000 0.00063 0.00063 0.60091 D57 1.76036 0.00000 0.00000 -0.00042 -0.00042 1.75994 D58 -1.13872 0.00000 0.00000 -0.00010 -0.00010 -1.13882 D59 -0.09685 0.00000 0.00000 -0.00068 -0.00068 -0.09752 D60 -2.99593 0.00000 0.00000 -0.00036 -0.00036 -2.99629 D61 -0.41980 0.00000 0.00000 -0.00049 -0.00049 -0.42029 D62 1.77175 0.00000 0.00000 -0.00049 -0.00049 1.77127 D63 -2.49166 0.00000 0.00000 -0.00055 -0.00055 -2.49221 D64 -0.45502 0.00000 0.00000 0.00058 0.00058 -0.45444 D65 1.26667 0.00000 0.00000 0.00108 0.00108 1.26775 D66 0.45432 0.00000 0.00000 0.00010 0.00010 0.45442 D67 -1.26776 0.00000 0.00000 -0.00003 -0.00003 -1.26779 D68 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D69 1.76464 0.00001 0.00000 0.00113 0.00113 1.76577 D70 -2.00941 0.00000 0.00000 -0.00034 -0.00034 -2.00975 D71 -1.76693 0.00001 0.00000 0.00113 0.00113 -1.76580 D72 -0.00233 0.00001 0.00000 0.00230 0.00230 -0.00003 D73 2.50681 0.00000 0.00000 0.00082 0.00082 2.50763 D74 2.01005 0.00000 0.00000 -0.00028 -0.00028 2.00976 D75 -2.50854 0.00000 0.00000 0.00089 0.00089 -2.50766 D76 0.00059 -0.00001 0.00000 -0.00059 -0.00059 0.00001 D77 1.91039 0.00000 0.00000 -0.00039 -0.00039 1.91001 D78 -2.69462 0.00000 0.00000 -0.00117 -0.00117 -2.69578 D79 -0.09904 0.00001 0.00000 0.00011 0.00011 -0.09893 D80 -1.91032 0.00000 0.00000 0.00032 0.00032 -1.91000 D81 0.09809 0.00001 0.00000 0.00083 0.00083 0.09892 D82 2.69629 0.00000 0.00000 -0.00048 -0.00048 2.69581 D83 0.00058 -0.00001 0.00000 -0.00057 -0.00057 0.00001 D84 2.90034 0.00000 0.00000 -0.00031 -0.00031 2.90003 D85 -2.89975 0.00000 0.00000 -0.00027 -0.00027 -2.90002 D86 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 2.24049 0.00000 0.00000 0.00042 0.00042 2.24092 D88 -1.92756 0.00000 0.00000 0.00037 0.00037 -1.92720 D89 0.15799 0.00000 0.00000 0.00040 0.00040 0.15839 D90 0.48259 0.00000 0.00000 -0.00028 -0.00028 0.48232 D91 1.57616 0.00000 0.00000 0.00030 0.00030 1.57646 D92 2.59490 0.00000 0.00000 -0.00038 -0.00038 2.59452 D93 -2.59471 0.00000 0.00000 0.00019 0.00019 -2.59452 D94 -1.57621 0.00000 0.00000 -0.00025 -0.00025 -1.57646 D95 -0.48264 0.00000 0.00000 0.00032 0.00032 -0.48232 D96 -0.15763 0.00000 0.00000 -0.00076 -0.00076 -0.15839 D97 -2.24021 0.00000 0.00000 -0.00071 -0.00071 -2.24092 D98 1.92802 0.00000 0.00000 -0.00082 -0.00082 1.92720 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-6.930982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3145 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3167 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3865 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,22) 2.351 -DE/DX = 0.0 ! ! R15 R(7,22) 2.3509 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,19) 1.393 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0772 -DE/DX = 0.0 ! ! R20 R(11,23) 1.3928 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.098 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4245 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7321 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4951 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6793 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6634 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2798 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6715 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7524 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5271 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.2367 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.6522 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9941 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2179 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.6974 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.539 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2633 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6501 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9445 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2269 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7287 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6652 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2784 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4944 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6894 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6653 -DE/DX = 0.0 ! ! A25 A(1,5,22) 123.5111 -DE/DX = 0.0 ! ! A26 A(4,7,22) 123.5282 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.5134 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.844 -DE/DX = 0.0 ! ! A29 A(2,9,19) 106.8943 -DE/DX = 0.0 ! ! A30 A(10,9,11) 127.0912 -DE/DX = 0.0 ! ! A31 A(10,9,19) 114.265 -DE/DX = 0.0 ! ! A32 A(11,9,19) 108.9799 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.7888 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.4315 -DE/DX = 0.0 ! ! A35 A(3,11,23) 106.8809 -DE/DX = 0.0 ! ! A36 A(9,11,12) 127.1328 -DE/DX = 0.0 ! ! A37 A(9,11,23) 109.0064 -DE/DX = 0.0 ! ! A38 A(12,11,23) 114.2916 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2818 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.463 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7777 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4446 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2899 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7804 -DE/DX = 0.0 ! ! A45 A(9,19,20) 106.8863 -DE/DX = 0.0 ! ! A46 A(19,20,21) 109.7907 -DE/DX = 0.0 ! ! A47 A(19,20,22) 109.8909 -DE/DX = 0.0 ! ! A48 A(19,20,23) 107.3917 -DE/DX = 0.0 ! ! A49 A(21,20,22) 110.0594 -DE/DX = 0.0 ! ! A50 A(21,20,23) 109.7841 -DE/DX = 0.0 ! ! A51 A(22,20,23) 109.8826 -DE/DX = 0.0 ! ! A52 A(5,22,7) 60.4527 -DE/DX = 0.0 ! ! A53 A(5,22,20) 104.4916 -DE/DX = 0.0 ! ! A54 A(7,22,20) 104.4783 -DE/DX = 0.0 ! ! A55 A(11,23,20) 106.8814 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0146 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.5784 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.6691 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.9387 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6251 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 157.6224 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3696 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.8058 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.9467 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0583 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.702 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.7629 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.8206 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0604 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.4748 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6368 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.6029 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0678 -DE/DX = 0.0 ! ! D19 D(2,1,5,22) -101.4265 -DE/DX = 0.0 ! ! D20 D(4,1,5,22) 24.1436 -DE/DX = 0.0 ! ! D21 D(6,1,5,22) 142.8571 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.6108 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.8921 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -51.6653 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -49.9172 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.4143 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) 65.0283 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 71.9684 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.5287 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) -173.086 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.4709 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.4581 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.2559 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.815 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 171.6968 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 5.6258 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.036 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9167 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.3454 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.5717 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.619 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.8096 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.561 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.5137 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 88.0577 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.9093 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.5906 -DE/DX = 0.0 ! ! D48 D(4,3,11,23) 51.6451 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.3974 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 49.8973 -DE/DX = 0.0 ! ! D51 D(13,3,11,23) -65.0482 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.5178 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.9823 -DE/DX = 0.0 ! ! D54 D(15,3,11,23) 173.0722 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.5011 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 34.3938 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.8612 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -65.2439 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -5.5489 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -171.654 -DE/DX = 0.0 ! ! D61 D(1,4,7,22) -24.0526 -DE/DX = 0.0 ! ! D62 D(3,4,7,22) 101.5139 -DE/DX = 0.0 ! ! D63 D(8,4,7,22) -142.7615 -DE/DX = 0.0 ! ! D64 D(1,5,22,7) -26.0709 -DE/DX = 0.0 ! ! D65 D(1,5,22,20) 72.5747 -DE/DX = 0.0 ! ! D66 D(4,7,22,5) 26.0306 -DE/DX = 0.0 ! ! D67 D(4,7,22,20) -72.6374 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) 0.0026 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.1065 -DE/DX = 0.0 ! ! D70 D(2,9,11,23) -115.1306 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.2374 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) -0.1336 -DE/DX = 0.0 ! ! D73 D(10,9,11,23) 143.6294 -DE/DX = 0.0 ! ! D74 D(19,9,11,3) 115.1672 -DE/DX = 0.0 ! ! D75 D(19,9,11,12) -143.729 -DE/DX = 0.0 ! ! D76 D(19,9,11,23) 0.034 -DE/DX = 0.0 ! ! D77 D(2,9,19,20) 109.4576 -DE/DX = 0.0 ! ! D78 D(10,9,19,20) -154.3903 -DE/DX = 0.0 ! ! D79 D(11,9,19,20) -5.6745 -DE/DX = 0.0 ! ! D80 D(3,11,23,20) -109.4535 -DE/DX = 0.0 ! ! D81 D(9,11,23,20) 5.6202 -DE/DX = 0.0 ! ! D82 D(12,11,23,20) 154.4859 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) 0.0334 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) 166.1772 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.1436 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0002 -DE/DX = 0.0 ! ! D87 D(9,19,20,21) 128.3709 -DE/DX = 0.0 ! ! D88 D(9,19,20,22) -110.4413 -DE/DX = 0.0 ! ! D89 D(9,19,20,23) 9.0523 -DE/DX = 0.0 ! ! D90 D(19,20,22,5) 27.6504 -DE/DX = 0.0 ! ! D91 D(19,20,22,7) 90.3075 -DE/DX = 0.0 ! ! D92 D(21,20,22,5) 148.6769 -DE/DX = 0.0 ! ! D93 D(21,20,22,7) -148.666 -DE/DX = 0.0 ! ! D94 D(23,20,22,5) -90.3103 -DE/DX = 0.0 ! ! D95 D(23,20,22,7) -27.6532 -DE/DX = 0.0 ! ! D96 D(19,20,23,11) -9.0315 -DE/DX = 0.0 ! ! D97 D(21,20,23,11) -128.3543 -DE/DX = 0.0 ! ! 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.00000328|||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 9 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 20:17:42 2018.