Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6396. 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 22-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------- ENDO frozen transition state opt to min B3LYP jjr115 ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57927 -0.69023 -1.44961 C -1.00161 -1.36404 -0.33913 C -1.05103 1.37321 -0.30355 C -0.60179 0.74453 -1.42821 C 0.64435 -0.70144 0.96155 H 0.25395 -1.46323 1.60592 C 0.64169 0.67245 0.98819 H 0.22899 1.41295 1.64163 H -0.9085 2.44499 -0.16772 H -0.8326 -2.43662 -0.24038 C -2.09181 0.74511 0.5887 H -2.00061 1.1125 1.62797 H -3.08519 1.10223 0.2389 C -2.07081 -0.79619 0.56165 H -1.98336 -1.19732 1.58852 H -3.04912 -1.16746 0.18518 O 1.75474 -1.16137 0.2198 O 1.74005 1.16819 0.25593 C 2.41654 0.01574 -0.31914 H -0.09155 1.28703 -2.21921 H -0.05501 -1.19364 -2.25672 H 3.45514 0.01657 0.0345 H 2.27196 0.03274 -1.40716 Add virtual bond connecting atoms C5 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H6 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H6 and H10 Dist= 4.45D+00. Add virtual bond connecting atoms H6 and H15 Dist= 4.26D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.24D+00. The following ModRedundant input section has been read: B 2 5 F B 3 7 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3659 estimate D2E/DX2 ! ! R2 R(1,4) 1.4351 estimate D2E/DX2 ! ! R3 R(1,21) 1.0861 estimate D2E/DX2 ! ! R4 R(2,5) 2.2 Frozen ! ! R5 R(2,6) 2.3172 estimate D2E/DX2 ! ! R6 R(2,10) 1.0903 estimate D2E/DX2 ! ! R7 R(2,14) 1.509 estimate D2E/DX2 ! ! R8 R(3,4) 1.3645 estimate D2E/DX2 ! ! R9 R(3,7) 2.2416 Frozen ! ! R10 R(3,9) 1.0897 estimate D2E/DX2 ! ! R11 R(3,11) 1.5079 estimate D2E/DX2 ! ! R12 R(4,20) 1.0864 estimate D2E/DX2 ! ! R13 R(5,6) 1.0714 estimate D2E/DX2 ! ! R14 R(5,7) 1.3742 estimate D2E/DX2 ! ! R15 R(5,17) 1.4123 estimate D2E/DX2 ! ! R16 R(6,10) 2.3531 estimate D2E/DX2 ! ! R17 R(6,15) 2.2531 estimate D2E/DX2 ! ! R18 R(7,8) 1.0703 estimate D2E/DX2 ! ! R19 R(7,18) 1.4101 estimate D2E/DX2 ! ! R20 R(11,12) 1.1061 estimate D2E/DX2 ! ! R21 R(11,13) 1.1121 estimate D2E/DX2 ! ! R22 R(11,14) 1.5417 estimate D2E/DX2 ! ! R23 R(14,15) 1.1059 estimate D2E/DX2 ! ! R24 R(14,16) 1.1121 estimate D2E/DX2 ! ! R25 R(17,19) 1.454 estimate D2E/DX2 ! ! R26 R(18,19) 1.4548 estimate D2E/DX2 ! ! R27 R(19,22) 1.0971 estimate D2E/DX2 ! ! R28 R(19,23) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.4399 estimate D2E/DX2 ! ! A2 A(2,1,21) 121.652 estimate D2E/DX2 ! ! A3 A(4,1,21) 118.8184 estimate D2E/DX2 ! ! A4 A(1,2,5) 95.7827 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.4134 estimate D2E/DX2 ! ! A6 A(1,2,10) 120.732 estimate D2E/DX2 ! ! A7 A(1,2,14) 121.2502 estimate D2E/DX2 ! ! A8 A(5,2,10) 97.283 estimate D2E/DX2 ! ! A9 A(5,2,14) 93.6609 estimate D2E/DX2 ! ! A10 A(6,2,14) 84.2011 estimate D2E/DX2 ! ! A11 A(10,2,14) 115.2116 estimate D2E/DX2 ! ! A12 A(4,3,7) 94.7215 estimate D2E/DX2 ! ! A13 A(4,3,9) 120.8519 estimate D2E/DX2 ! ! A14 A(4,3,11) 121.5353 estimate D2E/DX2 ! ! A15 A(7,3,9) 97.8665 estimate D2E/DX2 ! ! A16 A(7,3,11) 92.8666 estimate D2E/DX2 ! ! A17 A(9,3,11) 115.2266 estimate D2E/DX2 ! ! A18 A(1,4,3) 118.5602 estimate D2E/DX2 ! ! A19 A(1,4,20) 118.7504 estimate D2E/DX2 ! ! A20 A(3,4,20) 121.6448 estimate D2E/DX2 ! ! A21 A(2,5,7) 108.1279 estimate D2E/DX2 ! ! A22 A(2,5,17) 100.3478 estimate D2E/DX2 ! ! A23 A(6,5,7) 134.3081 estimate D2E/DX2 ! ! A24 A(6,5,17) 111.7643 estimate D2E/DX2 ! ! A25 A(7,5,17) 109.7119 estimate D2E/DX2 ! ! A26 A(2,6,15) 56.6626 estimate D2E/DX2 ! ! A27 A(5,6,10) 89.4553 estimate D2E/DX2 ! ! A28 A(5,6,15) 105.8585 estimate D2E/DX2 ! ! A29 A(10,6,15) 65.4331 estimate D2E/DX2 ! ! A30 A(3,7,5) 107.6283 estimate D2E/DX2 ! ! A31 A(3,7,8) 81.0464 estimate D2E/DX2 ! ! A32 A(3,7,18) 100.3141 estimate D2E/DX2 ! ! A33 A(5,7,8) 134.7712 estimate D2E/DX2 ! ! A34 A(5,7,18) 109.8724 estimate D2E/DX2 ! ! A35 A(8,7,18) 111.9713 estimate D2E/DX2 ! ! A36 A(3,11,12) 111.1439 estimate D2E/DX2 ! ! A37 A(3,11,13) 107.2571 estimate D2E/DX2 ! ! A38 A(3,11,14) 113.3687 estimate D2E/DX2 ! ! A39 A(12,11,13) 105.2203 estimate D2E/DX2 ! ! A40 A(12,11,14) 110.3314 estimate D2E/DX2 ! ! A41 A(13,11,14) 109.129 estimate D2E/DX2 ! ! A42 A(2,14,11) 113.3498 estimate D2E/DX2 ! ! A43 A(2,14,15) 111.2081 estimate D2E/DX2 ! ! A44 A(2,14,16) 107.1946 estimate D2E/DX2 ! ! A45 A(11,14,15) 110.3288 estimate D2E/DX2 ! ! A46 A(11,14,16) 109.1316 estimate D2E/DX2 ! ! A47 A(15,14,16) 105.2374 estimate D2E/DX2 ! ! A48 A(6,15,14) 97.3831 estimate D2E/DX2 ! ! A49 A(5,17,19) 106.7912 estimate D2E/DX2 ! ! A50 A(7,18,19) 106.7969 estimate D2E/DX2 ! ! A51 A(17,19,18) 106.4483 estimate D2E/DX2 ! ! A52 A(17,19,22) 108.1807 estimate D2E/DX2 ! ! A53 A(17,19,23) 108.6619 estimate D2E/DX2 ! ! A54 A(18,19,22) 108.1904 estimate D2E/DX2 ! ! A55 A(18,19,23) 108.5587 estimate D2E/DX2 ! ! A56 A(22,19,23) 116.3687 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -66.6905 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -73.0436 estimate D2E/DX2 ! ! D3 D(4,1,2,10) -168.7217 estimate D2E/DX2 ! ! D4 D(4,1,2,14) 31.1562 estimate D2E/DX2 ! ! D5 D(21,1,2,5) 101.2298 estimate D2E/DX2 ! ! D6 D(21,1,2,6) 94.8767 estimate D2E/DX2 ! ! D7 D(21,1,2,10) -0.8013 estimate D2E/DX2 ! ! D8 D(21,1,2,14) -160.9235 estimate D2E/DX2 ! ! D9 D(2,1,4,3) -0.3784 estimate D2E/DX2 ! ! D10 D(2,1,4,20) 168.1311 estimate D2E/DX2 ! ! D11 D(21,1,4,3) -168.647 estimate D2E/DX2 ! ! D12 D(21,1,4,20) -0.1375 estimate D2E/DX2 ! ! D13 D(1,2,5,7) 57.4858 estimate D2E/DX2 ! ! D14 D(1,2,5,17) -57.3837 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 179.5424 estimate D2E/DX2 ! ! D16 D(10,2,5,17) 64.6729 estimate D2E/DX2 ! ! D17 D(14,2,5,7) -64.4505 estimate D2E/DX2 ! ! D18 D(14,2,5,17) -179.32 estimate D2E/DX2 ! ! D19 D(1,2,6,15) 139.6022 estimate D2E/DX2 ! ! D20 D(14,2,6,15) 16.0157 estimate D2E/DX2 ! ! D21 D(1,2,14,11) -29.9115 estimate D2E/DX2 ! ! D22 D(1,2,14,15) -154.8992 estimate D2E/DX2 ! ! D23 D(1,2,14,16) 90.5702 estimate D2E/DX2 ! ! D24 D(5,2,14,11) 69.1168 estimate D2E/DX2 ! ! D25 D(5,2,14,15) -55.871 estimate D2E/DX2 ! ! D26 D(5,2,14,16) -170.4015 estimate D2E/DX2 ! ! D27 D(6,2,14,11) 94.7407 estimate D2E/DX2 ! ! D28 D(6,2,14,15) -30.247 estimate D2E/DX2 ! ! D29 D(6,2,14,16) -144.7776 estimate D2E/DX2 ! ! D30 D(10,2,14,11) 168.9353 estimate D2E/DX2 ! ! D31 D(10,2,14,15) 43.9476 estimate D2E/DX2 ! ! D32 D(10,2,14,16) -70.583 estimate D2E/DX2 ! ! D33 D(7,3,4,1) 66.0635 estimate D2E/DX2 ! ! D34 D(7,3,4,20) -102.0982 estimate D2E/DX2 ! ! D35 D(9,3,4,1) 168.1452 estimate D2E/DX2 ! ! D36 D(9,3,4,20) -0.0165 estimate D2E/DX2 ! ! D37 D(11,3,4,1) -30.2264 estimate D2E/DX2 ! ! D38 D(11,3,4,20) 161.6119 estimate D2E/DX2 ! ! D39 D(4,3,7,5) -58.0809 estimate D2E/DX2 ! ! D40 D(4,3,7,8) 167.6499 estimate D2E/DX2 ! ! D41 D(4,3,7,18) 56.7764 estimate D2E/DX2 ! ! D42 D(9,3,7,5) 179.855 estimate D2E/DX2 ! ! D43 D(9,3,7,8) 45.5858 estimate D2E/DX2 ! ! D44 D(9,3,7,18) -65.2876 estimate D2E/DX2 ! ! D45 D(11,3,7,5) 63.8973 estimate D2E/DX2 ! ! D46 D(11,3,7,8) -70.3718 estimate D2E/DX2 ! ! D47 D(11,3,7,18) 178.7547 estimate D2E/DX2 ! ! D48 D(4,3,11,12) 153.542 estimate D2E/DX2 ! ! D49 D(4,3,11,13) -91.9455 estimate D2E/DX2 ! ! D50 D(4,3,11,14) 28.5873 estimate D2E/DX2 ! ! D51 D(7,3,11,12) 56.2213 estimate D2E/DX2 ! ! D52 D(7,3,11,13) 170.7337 estimate D2E/DX2 ! ! D53 D(7,3,11,14) -68.7334 estimate D2E/DX2 ! ! D54 D(9,3,11,12) -43.8618 estimate D2E/DX2 ! ! D55 D(9,3,11,13) 70.6507 estimate D2E/DX2 ! ! D56 D(9,3,11,14) -168.8165 estimate D2E/DX2 ! ! D57 D(7,5,6,10) 127.393 estimate D2E/DX2 ! ! D58 D(7,5,6,15) 63.1736 estimate D2E/DX2 ! ! D59 D(17,5,6,10) -78.8091 estimate D2E/DX2 ! ! D60 D(17,5,6,15) -143.0285 estimate D2E/DX2 ! ! D61 D(2,5,7,3) 0.3596 estimate D2E/DX2 ! ! D62 D(2,5,7,8) 95.2475 estimate D2E/DX2 ! ! D63 D(2,5,7,18) -107.9781 estimate D2E/DX2 ! ! D64 D(6,5,7,3) -96.9171 estimate D2E/DX2 ! ! D65 D(6,5,7,8) -2.0293 estimate D2E/DX2 ! ! D66 D(6,5,7,18) 154.7452 estimate D2E/DX2 ! ! D67 D(17,5,7,3) 108.9057 estimate D2E/DX2 ! ! D68 D(17,5,7,8) -156.2065 estimate D2E/DX2 ! ! D69 D(17,5,7,18) 0.568 estimate D2E/DX2 ! ! D70 D(2,5,17,19) 109.433 estimate D2E/DX2 ! ! D71 D(6,5,17,19) -164.6212 estimate D2E/DX2 ! ! D72 D(7,5,17,19) -4.2321 estimate D2E/DX2 ! ! D73 D(2,6,15,14) -22.1894 estimate D2E/DX2 ! ! D74 D(5,6,15,14) 30.4218 estimate D2E/DX2 ! ! D75 D(10,6,15,14) -51.4882 estimate D2E/DX2 ! ! D76 D(3,7,18,19) -109.8134 estimate D2E/DX2 ! ! D77 D(5,7,18,19) 3.3331 estimate D2E/DX2 ! ! D78 D(8,7,18,19) 165.7622 estimate D2E/DX2 ! ! D79 D(3,11,14,2) 0.7182 estimate D2E/DX2 ! ! D80 D(3,11,14,15) 126.1783 estimate D2E/DX2 ! ! D81 D(3,11,14,16) -118.6596 estimate D2E/DX2 ! ! D82 D(12,11,14,2) -124.673 estimate D2E/DX2 ! ! D83 D(12,11,14,15) 0.787 estimate D2E/DX2 ! ! D84 D(12,11,14,16) 115.9491 estimate D2E/DX2 ! ! D85 D(13,11,14,2) 120.1854 estimate D2E/DX2 ! ! D86 D(13,11,14,15) -114.3545 estimate D2E/DX2 ! ! D87 D(13,11,14,16) 0.8076 estimate D2E/DX2 ! ! D88 D(2,14,15,6) 31.3133 estimate D2E/DX2 ! ! D89 D(11,14,15,6) -95.3518 estimate D2E/DX2 ! ! D90 D(16,14,15,6) 147.057 estimate D2E/DX2 ! ! D91 D(5,17,19,18) 6.1163 estimate D2E/DX2 ! ! D92 D(5,17,19,22) 122.1919 estimate D2E/DX2 ! ! D93 D(5,17,19,23) -110.6265 estimate D2E/DX2 ! ! D94 D(7,18,19,17) -5.7876 estimate D2E/DX2 ! ! D95 D(7,18,19,22) -121.8567 estimate D2E/DX2 ! ! D96 D(7,18,19,23) 111.024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579269 -0.690225 -1.449611 2 6 0 -1.001607 -1.364044 -0.339131 3 6 0 -1.051032 1.373205 -0.303549 4 6 0 -0.601791 0.744529 -1.428209 5 6 0 0.644350 -0.701439 0.961554 6 1 0 0.253946 -1.463234 1.605916 7 6 0 0.641692 0.672451 0.988187 8 1 0 0.228993 1.412952 1.641629 9 1 0 -0.908498 2.444990 -0.167719 10 1 0 -0.832603 -2.436620 -0.240380 11 6 0 -2.091806 0.745107 0.588702 12 1 0 -2.000613 1.112503 1.627970 13 1 0 -3.085191 1.102227 0.238904 14 6 0 -2.070811 -0.796193 0.561648 15 1 0 -1.983355 -1.197318 1.588520 16 1 0 -3.049122 -1.167464 0.185177 17 8 0 1.754742 -1.161372 0.219799 18 8 0 1.740047 1.168186 0.255930 19 6 0 2.416541 0.015735 -0.319135 20 1 0 -0.091552 1.287030 -2.219214 21 1 0 -0.055007 -1.193637 -2.256721 22 1 0 3.455135 0.016566 0.034503 23 1 0 2.271961 0.032740 -1.407161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365858 0.000000 3 C 2.407023 2.737926 0.000000 4 C 1.435090 2.406662 1.364519 0.000000 5 C 2.703902 2.200000 2.962930 3.058539 0.000000 6 H 3.260067 2.317209 3.659837 3.848690 1.071424 7 C 3.048031 2.934198 2.241641 2.718532 1.374151 8 H 3.825233 3.626223 2.328897 3.249753 2.259574 9 H 3.403118 3.814026 1.089720 2.138801 3.686002 10 H 2.139232 1.090291 3.816604 3.403516 2.576216 11 C 2.915933 2.549103 1.507922 2.507603 3.117381 12 H 3.839473 3.316743 2.168049 3.381174 3.275717 13 H 3.513348 3.279930 2.122613 3.012389 4.205343 14 C 2.506210 1.508991 2.548490 2.913996 2.746089 15 H 3.385091 2.169669 3.325168 3.844495 2.746601 16 H 3.000077 2.122701 3.268978 3.499737 3.802851 17 O 2.908009 2.819741 3.817112 3.449875 1.412342 18 O 3.426629 3.779279 2.853975 2.915478 2.279025 19 C 3.278907 3.686180 3.723846 3.297198 2.301122 20 H 2.177084 3.375071 2.144248 1.086435 3.822675 21 H 1.086140 2.145284 3.375741 2.177589 3.329963 22 H 4.356439 4.680623 4.718081 4.373569 3.045565 23 H 2.941767 3.715904 3.749278 2.960665 2.966302 6 7 8 9 10 6 H 0.000000 7 C 2.256787 0.000000 8 H 2.876516 1.070350 0.000000 9 H 4.446490 2.623186 2.373337 0.000000 10 H 2.353057 3.653662 4.414538 4.882741 0.000000 11 C 3.378468 2.763490 2.634536 2.204993 3.520846 12 H 3.423148 2.754041 2.249800 2.488521 4.177470 13 H 4.427205 3.825675 3.612202 2.589662 4.222239 14 C 2.634376 3.113924 3.366865 3.519690 2.206220 15 H 2.253116 3.278309 3.422107 4.184029 2.490979 16 H 3.607802 4.201455 4.418805 4.213862 2.589365 17 O 2.065146 2.278642 3.313103 4.499874 2.921023 18 O 3.309884 1.410084 2.064790 2.970606 4.456397 19 C 3.251152 2.300099 3.253026 4.120691 4.071509 20 H 4.723869 3.347055 3.876173 2.493372 4.281414 21 H 3.884340 3.807506 4.698095 4.281586 2.493049 22 H 3.860927 3.042229 3.865325 4.997943 4.947563 23 H 3.922876 2.967271 3.920947 4.179771 4.134904 11 12 13 14 15 11 C 0.000000 12 H 1.106062 0.000000 13 H 1.112073 1.762362 0.000000 14 C 1.541680 2.187485 2.176495 0.000000 15 H 2.187330 2.310222 2.885033 1.105901 0.000000 16 H 2.176514 2.894697 2.270613 1.112054 1.762419 17 O 4.308907 4.610439 5.343145 3.858118 3.980962 18 O 3.869474 3.984737 4.825719 4.298242 4.608159 19 C 4.656323 4.950290 5.635683 4.644495 4.946689 20 H 3.489855 4.298348 3.877934 3.998810 4.924403 21 H 4.000464 4.918789 4.547653 3.487783 4.301676 22 H 5.621963 5.788385 6.632971 5.610217 5.784951 23 H 4.851123 5.350962 5.705472 4.839732 5.347416 16 17 18 19 20 16 H 0.000000 17 O 4.803993 0.000000 18 O 5.328828 2.329885 0.000000 19 C 5.614959 1.453963 1.454815 0.000000 20 H 4.533526 3.918196 3.081431 3.393674 0.000000 21 H 3.863713 3.067472 3.887652 3.365319 2.481220 22 H 6.612865 2.076827 2.077688 1.097150 4.390024 23 H 5.682425 2.083367 2.082797 1.097722 2.796224 21 22 23 21 H 0.000000 22 H 4.362957 0.000000 23 H 2.764151 1.865089 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 -0.579269 0.690225 1.449611 2 6 0 -1.001607 1.364044 0.339131 3 6 0 -1.051032 -1.373205 0.303549 4 6 0 -0.601791 -0.744529 1.428209 5 6 0 0.644350 0.701439 -0.961554 6 1 0 0.253946 1.463234 -1.605916 7 6 0 0.641692 -0.672451 -0.988187 8 1 0 0.228993 -1.412952 -1.641629 9 1 0 -0.908498 -2.444990 0.167719 10 1 0 -0.832603 2.436620 0.240380 11 6 0 -2.091806 -0.745107 -0.588702 12 1 0 -2.000613 -1.112503 -1.627970 13 1 0 -3.085191 -1.102227 -0.238904 14 6 0 -2.070811 0.796193 -0.561648 15 1 0 -1.983355 1.197318 -1.588520 16 1 0 -3.049122 1.167464 -0.185177 17 8 0 1.754742 1.161372 -0.219799 18 8 0 1.740047 -1.168186 -0.255930 19 6 0 2.416541 -0.015735 0.319135 20 1 0 -0.091552 -1.287030 2.219214 21 1 0 -0.055007 1.193637 2.256721 22 1 0 3.455135 -0.016566 -0.034503 23 1 0 2.271961 -0.032740 1.407161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9487036 1.0758956 0.9866924 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 657.7278717500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.64D-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) = -500.477901914 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.16464 -19.16364 -10.28706 -10.23757 -10.23686 Alpha occ. eigenvalues -- -10.18844 -10.18822 -10.18514 -10.18445 -10.16874 Alpha occ. eigenvalues -- -10.16786 -1.08229 -0.99282 -0.83672 -0.75854 Alpha occ. eigenvalues -- -0.73793 -0.73681 -0.63961 -0.61064 -0.60646 Alpha occ. eigenvalues -- -0.58775 -0.52981 -0.50082 -0.49284 -0.47251 Alpha occ. eigenvalues -- -0.45607 -0.44356 -0.42534 -0.41376 -0.40306 Alpha occ. eigenvalues -- -0.39077 -0.38249 -0.35913 -0.35801 -0.34204 Alpha occ. eigenvalues -- -0.33209 -0.32647 -0.31865 -0.27405 -0.19744 Alpha occ. eigenvalues -- -0.18321 Alpha virt. eigenvalues -- -0.00103 0.02730 0.07618 0.10040 0.10457 Alpha virt. eigenvalues -- 0.11027 0.12722 0.13576 0.13811 0.14491 Alpha virt. eigenvalues -- 0.16442 0.17112 0.17748 0.18621 0.19277 Alpha virt. eigenvalues -- 0.20092 0.20969 0.24151 0.24405 0.24759 Alpha virt. eigenvalues -- 0.30147 0.32851 0.33217 0.37543 0.43961 Alpha virt. eigenvalues -- 0.46353 0.49469 0.49655 0.50529 0.52442 Alpha virt. eigenvalues -- 0.53755 0.53791 0.56277 0.56939 0.58002 Alpha virt. eigenvalues -- 0.58230 0.60917 0.65141 0.66040 0.66198 Alpha virt. eigenvalues -- 0.69115 0.69865 0.72184 0.74793 0.77037 Alpha virt. eigenvalues -- 0.77472 0.80533 0.81934 0.83316 0.83374 Alpha virt. eigenvalues -- 0.84570 0.85097 0.86412 0.86612 0.87785 Alpha virt. eigenvalues -- 0.88599 0.89703 0.89817 0.91148 0.94038 Alpha virt. eigenvalues -- 0.94207 0.95325 0.96591 0.97144 1.03148 Alpha virt. eigenvalues -- 1.07420 1.07803 1.12231 1.13788 1.14944 Alpha virt. eigenvalues -- 1.20691 1.21041 1.22058 1.25117 1.32215 Alpha virt. eigenvalues -- 1.35487 1.37857 1.41231 1.42252 1.45456 Alpha virt. eigenvalues -- 1.46205 1.46900 1.54026 1.57617 1.61633 Alpha virt. eigenvalues -- 1.65226 1.65653 1.70909 1.72040 1.75928 Alpha virt. eigenvalues -- 1.76120 1.78049 1.85561 1.87634 1.89069 Alpha virt. eigenvalues -- 1.90627 1.93615 1.94995 1.98423 1.98715 Alpha virt. eigenvalues -- 2.00737 2.02029 2.04892 2.07533 2.08401 Alpha virt. eigenvalues -- 2.12162 2.15362 2.17104 2.21014 2.23735 Alpha virt. eigenvalues -- 2.24059 2.27186 2.28668 2.30752 2.33322 Alpha virt. eigenvalues -- 2.36441 2.40880 2.42739 2.43766 2.46248 Alpha virt. eigenvalues -- 2.47272 2.49551 2.54842 2.60247 2.65264 Alpha virt. eigenvalues -- 2.66015 2.68582 2.69474 2.70957 2.73316 Alpha virt. eigenvalues -- 2.76415 2.84989 2.86725 2.88715 2.95106 Alpha virt. eigenvalues -- 3.13489 3.15951 4.02024 4.11509 4.15211 Alpha virt. eigenvalues -- 4.23821 4.28496 4.38650 4.42187 4.45837 Alpha virt. eigenvalues -- 4.51197 4.63171 4.86873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878048 0.572865 -0.038642 0.512669 -0.022994 -0.000766 2 C 0.572865 5.021500 -0.025462 -0.037717 0.109802 -0.030358 3 C -0.038642 -0.025462 5.014885 0.576568 -0.009859 0.001876 4 C 0.512669 -0.037717 0.576568 4.867295 -0.033572 0.001316 5 C -0.022994 0.109802 -0.009859 -0.033572 4.928451 0.372710 6 H -0.000766 -0.030358 0.001876 0.001316 0.372710 0.552170 7 C -0.036147 -0.010925 0.106781 -0.020285 0.519077 -0.041504 8 H 0.001410 0.001909 -0.028184 -0.001231 -0.042156 -0.000894 9 H 0.006622 0.000208 0.362266 -0.036787 0.001293 -0.000044 10 H -0.036682 0.362041 0.000245 0.006637 -0.011558 -0.000975 11 C -0.030270 -0.035841 0.370347 -0.024444 -0.010849 -0.000188 12 H 0.000885 0.001932 -0.039272 0.003514 0.000098 -0.000577 13 H 0.002102 0.002172 -0.033515 -0.006282 0.000522 0.000024 14 C -0.024274 0.367460 -0.036637 -0.029783 -0.022683 -0.003126 15 H 0.003640 -0.039390 0.002105 0.000850 -0.005737 0.009082 16 H -0.006435 -0.032716 0.001947 0.002187 0.002543 -0.000299 17 O 0.002653 -0.029063 -0.000050 0.002711 0.222323 -0.034835 18 O 0.003319 -0.000216 -0.027128 0.002702 -0.036590 0.002208 19 C 0.000665 0.000257 0.000281 0.000394 -0.053294 0.005719 20 H -0.050664 0.006053 -0.050263 0.367974 0.000567 0.000011 21 H 0.368258 -0.050293 0.006045 -0.050326 0.000121 -0.000173 22 H 0.000447 -0.000098 -0.000096 0.000410 0.004392 0.000021 23 H -0.001093 0.001215 0.001092 -0.000997 0.004211 -0.000321 7 8 9 10 11 12 1 C -0.036147 0.001410 0.006622 -0.036682 -0.030270 0.000885 2 C -0.010925 0.001909 0.000208 0.362041 -0.035841 0.001932 3 C 0.106781 -0.028184 0.362266 0.000245 0.370347 -0.039272 4 C -0.020285 -0.001231 -0.036787 0.006637 -0.024444 0.003514 5 C 0.519077 -0.042156 0.001293 -0.011558 -0.010849 0.000098 6 H -0.041504 -0.000894 -0.000044 -0.000975 -0.000188 -0.000577 7 C 4.920268 0.373113 -0.010451 0.001521 -0.019320 -0.005899 8 H 0.373113 0.550577 -0.000577 -0.000050 -0.003151 0.008904 9 H -0.010451 -0.000577 0.607775 0.000001 -0.054797 -0.001519 10 H 0.001521 -0.000050 0.000001 0.607308 0.005364 -0.000180 11 C -0.019320 -0.003151 -0.054797 0.005364 5.085905 0.358361 12 H -0.005899 0.008904 -0.001519 -0.000180 0.358361 0.627166 13 H 0.002379 -0.000291 -0.000451 -0.000118 0.364694 -0.042794 14 C -0.011672 -0.000067 0.005385 -0.054299 0.330394 -0.030429 15 H 0.000115 -0.000562 -0.000176 -0.001465 -0.030637 -0.012346 16 H 0.000518 0.000023 -0.000122 -0.000526 -0.034708 0.004843 17 O -0.036496 0.002213 -0.000014 0.001476 0.000218 -0.000006 18 O 0.223618 -0.034893 0.001311 -0.000017 0.000585 0.000202 19 C -0.052646 0.005805 -0.000082 -0.000104 -0.000022 -0.000011 20 H 0.000204 -0.000177 -0.007675 -0.000146 0.005541 -0.000176 21 H 0.000547 0.000011 -0.000148 -0.007643 -0.000102 0.000015 22 H 0.004095 0.000004 0.000001 0.000001 0.000003 0.000000 23 H 0.004525 -0.000303 -0.000008 -0.000007 -0.000023 -0.000003 13 14 15 16 17 18 1 C 0.002102 -0.024274 0.003640 -0.006435 0.002653 0.003319 2 C 0.002172 0.367460 -0.039390 -0.032716 -0.029063 -0.000216 3 C -0.033515 -0.036637 0.002105 0.001947 -0.000050 -0.027128 4 C -0.006282 -0.029783 0.000850 0.002187 0.002711 0.002702 5 C 0.000522 -0.022683 -0.005737 0.002543 0.222323 -0.036590 6 H 0.000024 -0.003126 0.009082 -0.000299 -0.034835 0.002208 7 C 0.002379 -0.011672 0.000115 0.000518 -0.036496 0.223618 8 H -0.000291 -0.000067 -0.000562 0.000023 0.002213 -0.034893 9 H -0.000451 0.005385 -0.000176 -0.000122 -0.000014 0.001311 10 H -0.000118 -0.054299 -0.001465 -0.000526 0.001476 -0.000017 11 C 0.364694 0.330394 -0.030637 -0.034708 0.000218 0.000585 12 H -0.042794 -0.030429 -0.012346 0.004843 -0.000006 0.000202 13 H 0.605827 -0.035192 0.004805 -0.011208 -0.000001 -0.000038 14 C -0.035192 5.091164 0.358341 0.363897 0.000758 0.000255 15 H 0.004805 0.358341 0.626778 -0.042412 0.000204 -0.000005 16 H -0.011208 0.363897 -0.042412 0.605103 -0.000041 -0.000001 17 O -0.000001 0.000758 0.000204 -0.000041 8.237454 -0.040493 18 O -0.000038 0.000255 -0.000005 -0.000001 -0.040493 8.233638 19 C 0.000001 -0.000023 -0.000012 0.000001 0.251584 0.250383 20 H -0.000072 -0.000115 0.000015 0.000006 -0.000055 0.000315 21 H 0.000007 0.005503 -0.000174 -0.000073 0.000451 -0.000056 22 H 0.000000 0.000004 0.000000 0.000000 -0.038830 -0.038604 23 H 0.000001 -0.000033 -0.000003 0.000002 -0.044373 -0.044338 19 20 21 22 23 1 C 0.000665 -0.050664 0.368258 0.000447 -0.001093 2 C 0.000257 0.006053 -0.050293 -0.000098 0.001215 3 C 0.000281 -0.050263 0.006045 -0.000096 0.001092 4 C 0.000394 0.367974 -0.050326 0.000410 -0.000997 5 C -0.053294 0.000567 0.000121 0.004392 0.004211 6 H 0.005719 0.000011 -0.000173 0.000021 -0.000321 7 C -0.052646 0.000204 0.000547 0.004095 0.004525 8 H 0.005805 -0.000177 0.000011 0.000004 -0.000303 9 H -0.000082 -0.007675 -0.000148 0.000001 -0.000008 10 H -0.000104 -0.000146 -0.007643 0.000001 -0.000007 11 C -0.000022 0.005541 -0.000102 0.000003 -0.000023 12 H -0.000011 -0.000176 0.000015 0.000000 -0.000003 13 H 0.000001 -0.000072 0.000007 0.000000 0.000001 14 C -0.000023 -0.000115 0.005503 0.000004 -0.000033 15 H -0.000012 0.000015 -0.000174 0.000000 -0.000003 16 H 0.000001 0.000006 -0.000073 0.000000 0.000002 17 O 0.251584 -0.000055 0.000451 -0.038830 -0.044373 18 O 0.250383 0.000315 -0.000056 -0.038604 -0.044338 19 C 4.665576 -0.000263 -0.000295 0.356211 0.361415 20 H -0.000263 0.613815 -0.006967 -0.000003 0.001165 21 H -0.000295 -0.006967 0.613307 0.000000 0.001211 22 H 0.356211 -0.000003 0.000000 0.622804 -0.060567 23 H 0.361415 0.001165 0.001211 -0.060567 0.626858 Mulliken charges: 1 1 C -0.105618 2 C -0.155337 3 C -0.155331 4 C -0.103804 5 C 0.083183 6 H 0.168922 7 C 0.088588 8 H 0.168564 9 H 0.127990 10 H 0.129174 11 C -0.277061 12 H 0.127295 13 H 0.147428 14 C -0.274829 15 H 0.126985 16 H 0.147472 17 O -0.497785 18 O -0.496159 19 C 0.208459 20 H 0.120909 21 H 0.120773 22 H 0.149807 23 H 0.150374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015155 2 C -0.026162 3 C -0.027340 4 C 0.017105 5 C 0.252105 7 C 0.257151 11 C -0.002338 14 C -0.000372 17 O -0.497785 18 O -0.496159 19 C 0.508639 Electronic spatial extent (au): = 1416.4266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5003 Y= 0.0104 Z= -0.6799 Tot= 0.8442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3041 YY= -66.0696 ZZ= -63.1965 XY= -0.0810 XZ= 4.3433 YZ= -0.0899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2193 YY= -1.5462 ZZ= 1.3269 XY= -0.0810 XZ= 4.3433 YZ= -0.0899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8059 YYY= 0.1789 ZZZ= -2.4083 XYY= -4.4849 XXY= -0.2639 XXZ= 2.0756 XZZ= 9.8068 YZZ= -0.1678 YYZ= -3.7366 XYZ= -0.2528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -951.1327 YYYY= -456.7086 ZZZZ= -375.1950 XXXY= -1.0953 XXXZ= 10.2477 YYYX= 0.2993 YYYZ= -0.1440 ZZZX= 12.9059 ZZZY= 0.0893 XXYY= -267.8784 XXZZ= -240.9343 YYZZ= -134.3381 XXYZ= -0.0140 YYXZ= 3.7063 ZZXY= 0.0257 N-N= 6.577278717500D+02 E-N=-2.480592653885D+03 KE= 4.958787224376D+02 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 -0.004909556 0.021616291 -0.016858304 2 6 -0.001445984 -0.005571035 0.010257262 3 6 -0.001005313 0.004959165 0.010704433 4 6 -0.003665765 -0.021591429 -0.016896277 5 6 0.016503039 -0.008250562 -0.010139140 6 1 0.000053357 0.003833426 0.011725949 7 6 0.016452707 0.009028586 -0.009966914 8 1 0.000093317 -0.003793320 0.011899303 9 1 -0.000847977 0.000011899 -0.003805466 10 1 -0.001045914 0.000467657 -0.003860803 11 6 -0.013391576 0.008348167 0.000543707 12 1 0.000234048 0.000421759 -0.005133340 13 1 0.006180072 -0.002419455 0.003760373 14 6 -0.013565934 -0.008924026 -0.000207846 15 1 0.000423953 -0.000209978 -0.005095755 16 1 0.006179295 0.002468967 0.003851399 17 8 0.003210289 0.017931413 0.000472952 18 8 0.002892915 -0.017870495 -0.000178516 19 6 -0.024077937 -0.000662399 0.021384075 20 1 0.001001330 0.001429104 0.001261263 21 1 0.001170742 -0.001414835 0.001128412 22 1 0.000957649 0.000149478 -0.007529388 23 1 0.008603244 0.000041622 0.002682622 ------------------------------------------------------------------- Cartesian Forces: Max 0.024077937 RMS 0.008994451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015754130 RMS 0.003759175 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00702 0.01144 0.01427 0.01944 0.02149 Eigenvalues --- 0.02397 0.02651 0.02757 0.03120 0.03436 Eigenvalues --- 0.03515 0.03542 0.03860 0.04122 0.04366 Eigenvalues --- 0.05071 0.05362 0.05913 0.06135 0.06536 Eigenvalues --- 0.07430 0.07703 0.07923 0.07972 0.08549 Eigenvalues --- 0.09604 0.10074 0.10251 0.10709 0.11348 Eigenvalues --- 0.11430 0.11798 0.12544 0.14006 0.15440 Eigenvalues --- 0.15715 0.17913 0.19350 0.24012 0.25773 Eigenvalues --- 0.29473 0.29965 0.30727 0.31976 0.32381 Eigenvalues --- 0.32383 0.32748 0.33020 0.33935 0.33999 Eigenvalues --- 0.34845 0.35161 0.35228 0.35263 0.36523 Eigenvalues --- 0.37186 0.41540 0.42389 0.44269 0.45544 Eigenvalues --- 0.501871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16639663D-02 EMin= 7.01627526D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04107697 RMS(Int)= 0.00108262 Iteration 2 RMS(Cart)= 0.00109854 RMS(Int)= 0.00040762 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00040762 Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00001281 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00001420 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00001611 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00001754 Iteration 5 RMS(Cart)= 0.00000162 RMS(Int)= 0.00001849 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58110 0.01481 0.00000 0.02649 0.02650 2.60760 R2 2.71193 -0.01466 0.00000 -0.03807 -0.03776 2.67417 R3 2.05251 0.00038 0.00000 0.00105 0.00105 2.05356 R4 4.15740 0.00818 0.00000 0.00000 -0.00001 4.15739 R5 4.37889 0.00420 0.00000 0.02838 0.02821 4.40710 R6 2.06035 -0.00135 0.00000 -0.00124 -0.00107 2.05928 R7 2.85158 0.00283 0.00000 0.01364 0.01351 2.86509 R8 2.57857 0.01409 0.00000 0.02597 0.02625 2.60482 R9 4.23609 0.01571 0.00000 0.00000 0.00000 4.23609 R10 2.05927 -0.00057 0.00000 -0.00159 -0.00159 2.05768 R11 2.84956 0.00356 0.00000 0.01222 0.01224 2.86180 R12 2.05306 0.00027 0.00000 0.00073 0.00073 2.05379 R13 2.02470 0.00238 0.00000 0.00488 0.00509 2.02979 R14 2.59677 0.00051 0.00000 -0.00061 -0.00081 2.59596 R15 2.66894 -0.00971 0.00000 -0.02147 -0.02142 2.64752 R16 4.44663 0.00335 0.00000 0.05536 0.05547 4.50210 R17 4.25777 0.00070 0.00000 0.01362 0.01384 4.27161 R18 2.02267 0.00460 0.00000 0.01201 0.01201 2.03467 R19 2.66467 -0.01006 0.00000 -0.02192 -0.02188 2.64280 R20 2.09015 -0.00466 0.00000 -0.01364 -0.01364 2.07651 R21 2.10151 -0.00748 0.00000 -0.02230 -0.02230 2.07922 R22 2.91335 0.00384 0.00000 0.02090 0.02092 2.93427 R23 2.08985 -0.00419 0.00000 -0.01163 -0.01152 2.07833 R24 2.10148 -0.00756 0.00000 -0.02255 -0.02255 2.07893 R25 2.74759 -0.01575 0.00000 -0.04127 -0.04137 2.70622 R26 2.74920 -0.01554 0.00000 -0.04087 -0.04099 2.70821 R27 2.07331 -0.00152 0.00000 -0.00432 -0.00432 2.06899 R28 2.07439 -0.00379 0.00000 -0.01080 -0.01080 2.06359 A1 2.06717 0.00016 0.00000 -0.00502 -0.00548 2.06168 A2 2.12323 -0.00173 0.00000 -0.01004 -0.01002 2.11321 A3 2.07377 0.00125 0.00000 0.00901 0.00892 2.08269 A4 1.67172 0.00268 0.00000 0.03250 0.03275 1.70447 A5 2.13652 0.00305 0.00000 0.03505 0.03505 2.17157 A6 2.10717 -0.00103 0.00000 -0.01311 -0.01351 2.09367 A7 2.11622 0.00007 0.00000 -0.00720 -0.00791 2.10831 A8 1.69791 -0.00169 0.00000 0.00070 0.00055 1.69846 A9 1.63469 0.00119 0.00000 0.01586 0.01589 1.65058 A10 1.46959 -0.00084 0.00000 -0.00030 -0.00028 1.46931 A11 2.01082 0.00021 0.00000 0.00374 0.00346 2.01428 A12 1.65320 0.00301 0.00000 0.04330 0.04352 1.69672 A13 2.10926 -0.00062 0.00000 -0.01586 -0.01669 2.09257 A14 2.12119 -0.00010 0.00000 -0.00970 -0.01093 2.11026 A15 1.70809 -0.00027 0.00000 0.00889 0.00902 1.71711 A16 1.62083 0.00064 0.00000 0.01468 0.01483 1.63566 A17 2.01108 -0.00035 0.00000 0.00467 0.00405 2.01514 A18 2.06927 -0.00017 0.00000 -0.00442 -0.00467 2.06460 A19 2.07259 0.00158 0.00000 0.00883 0.00852 2.08110 A20 2.12310 -0.00174 0.00000 -0.01133 -0.01149 2.11161 A21 1.88719 0.00127 0.00000 0.00035 0.00028 1.88747 A22 1.75140 0.00440 0.00000 0.04562 0.04529 1.79669 A23 2.34412 -0.00271 0.00000 -0.04127 -0.04149 2.30262 A24 1.95066 0.00440 0.00000 0.02317 0.02203 1.97268 A25 1.91483 -0.00262 0.00000 -0.00331 -0.00364 1.91119 A26 0.98895 -0.00092 0.00000 -0.00667 -0.00662 0.98233 A27 1.56129 -0.00014 0.00000 -0.02799 -0.02795 1.53333 A28 1.84758 0.00338 0.00000 0.01133 0.01106 1.85864 A29 1.14202 -0.00060 0.00000 -0.00715 -0.00722 1.13480 A30 1.87847 -0.00345 0.00000 -0.00871 -0.00902 1.86945 A31 1.41453 0.00347 0.00000 0.04613 0.04682 1.46134 A32 1.75081 0.00567 0.00000 0.04066 0.04071 1.79152 A33 2.35220 -0.00267 0.00000 -0.05148 -0.05211 2.30009 A34 1.91763 -0.00236 0.00000 -0.00449 -0.00476 1.91287 A35 1.95427 0.00348 0.00000 0.02914 0.02659 1.98086 A36 1.93983 -0.00136 0.00000 -0.01619 -0.01617 1.92366 A37 1.87199 0.00135 0.00000 0.01626 0.01646 1.88845 A38 1.97866 -0.00116 0.00000 -0.01231 -0.01255 1.96611 A39 1.83644 -0.00065 0.00000 -0.00509 -0.00510 1.83134 A40 1.92565 0.00160 0.00000 0.01131 0.01139 1.93703 A41 1.90466 0.00027 0.00000 0.00719 0.00706 1.91172 A42 1.97833 -0.00161 0.00000 -0.01272 -0.01285 1.96548 A43 1.94095 -0.00029 0.00000 -0.00606 -0.00600 1.93495 A44 1.87090 0.00124 0.00000 0.01307 0.01308 1.88398 A45 1.92560 0.00094 0.00000 0.00503 0.00498 1.93058 A46 1.90471 0.00041 0.00000 0.00650 0.00649 1.91120 A47 1.83674 -0.00059 0.00000 -0.00466 -0.00458 1.83216 A48 1.69966 0.00243 0.00000 0.01295 0.01278 1.71244 A49 1.86386 0.00059 0.00000 -0.00419 -0.00389 1.85997 A50 1.86396 0.00054 0.00000 -0.00364 -0.00333 1.86063 A51 1.85787 0.00388 0.00000 0.01875 0.01833 1.87620 A52 1.88811 0.00109 0.00000 0.01543 0.01496 1.90307 A53 1.89651 0.00139 0.00000 0.01459 0.01438 1.91088 A54 1.88828 0.00102 0.00000 0.01532 0.01486 1.90314 A55 1.89471 0.00135 0.00000 0.01392 0.01368 1.90839 A56 2.03102 -0.00774 0.00000 -0.07081 -0.07077 1.96025 D1 -1.16397 0.00011 0.00000 0.01343 0.01340 -1.15057 D2 -1.27485 0.00194 0.00000 0.02992 0.03025 -1.24460 D3 -2.94475 0.00067 0.00000 -0.00484 -0.00437 -2.94911 D4 0.54378 0.00321 0.00000 0.05124 0.05111 0.59489 D5 1.76679 -0.00143 0.00000 -0.01850 -0.01860 1.74820 D6 1.65591 0.00040 0.00000 -0.00201 -0.00174 1.65417 D7 -0.01399 -0.00087 0.00000 -0.03677 -0.03636 -0.05034 D8 -2.80865 0.00167 0.00000 0.01931 0.01912 -2.78953 D9 -0.00660 0.00027 0.00000 0.00628 0.00630 -0.00030 D10 2.93444 -0.00168 0.00000 -0.03264 -0.03309 2.90136 D11 -2.94344 0.00213 0.00000 0.03958 0.04001 -2.90343 D12 -0.00240 0.00018 0.00000 0.00066 0.00062 -0.00177 D13 1.00332 -0.00044 0.00000 0.00414 0.00429 1.00761 D14 -1.00153 0.00005 0.00000 -0.01264 -0.01258 -1.01411 D15 3.13361 -0.00127 0.00000 -0.00224 -0.00218 3.13142 D16 1.12876 -0.00077 0.00000 -0.01901 -0.01905 1.10970 D17 -1.12487 -0.00107 0.00000 0.00441 0.00425 -1.12062 D18 -3.12972 -0.00058 0.00000 -0.01236 -0.01262 3.14084 D19 2.43652 -0.00039 0.00000 0.00003 -0.00036 2.43616 D20 0.27953 -0.00081 0.00000 -0.00147 -0.00145 0.27808 D21 -0.52205 -0.00258 0.00000 -0.04613 -0.04584 -0.56789 D22 -2.70350 -0.00235 0.00000 -0.03815 -0.03795 -2.74145 D23 1.58075 -0.00220 0.00000 -0.03688 -0.03677 1.54398 D24 1.20632 0.00133 0.00000 0.00099 0.00133 1.20765 D25 -0.97513 0.00156 0.00000 0.00898 0.00922 -0.96591 D26 -2.97407 0.00171 0.00000 0.01024 0.01040 -2.96367 D27 1.65354 0.00056 0.00000 -0.00617 -0.00615 1.64739 D28 -0.52791 0.00079 0.00000 0.00181 0.00174 -0.52617 D29 -2.52685 0.00094 0.00000 0.00308 0.00292 -2.52393 D30 2.94848 0.00006 0.00000 0.01008 0.01032 2.95880 D31 0.76703 0.00028 0.00000 0.01806 0.01821 0.78524 D32 -1.23191 0.00043 0.00000 0.01933 0.01939 -1.21251 D33 1.15303 -0.00089 0.00000 -0.02130 -0.02142 1.13160 D34 -1.78195 0.00071 0.00000 0.01636 0.01626 -1.76569 D35 2.93469 0.00055 0.00000 0.01307 0.01244 2.94713 D36 -0.00029 0.00215 0.00000 0.05073 0.05013 0.04984 D37 -0.52755 -0.00352 0.00000 -0.06432 -0.06417 -0.59172 D38 2.82066 -0.00192 0.00000 -0.02667 -0.02649 2.79417 D39 -1.01370 0.00137 0.00000 0.02440 0.02444 -0.98926 D40 2.92604 0.00349 0.00000 0.06601 0.06614 2.99218 D41 0.99094 0.00003 0.00000 0.03407 0.03374 1.02468 D42 3.13906 0.00141 0.00000 0.02974 0.02961 -3.11452 D43 0.79562 0.00353 0.00000 0.07134 0.07130 0.86693 D44 -1.13948 0.00007 0.00000 0.03941 0.03891 -1.10058 D45 1.11522 0.00169 0.00000 0.02128 0.02148 1.13670 D46 -1.22822 0.00381 0.00000 0.06289 0.06318 -1.16504 D47 3.11986 0.00034 0.00000 0.03096 0.03079 -3.13254 D48 2.67981 0.00324 0.00000 0.05238 0.05236 2.73217 D49 -1.60475 0.00254 0.00000 0.04715 0.04706 -1.55769 D50 0.49894 0.00309 0.00000 0.05970 0.05935 0.55829 D51 0.98125 -0.00069 0.00000 -0.00665 -0.00653 0.97472 D52 2.97987 -0.00140 0.00000 -0.01188 -0.01182 2.96804 D53 -1.19962 -0.00085 0.00000 0.00067 0.00047 -1.19916 D54 -0.76553 -0.00065 0.00000 -0.02432 -0.02449 -0.79002 D55 1.23309 -0.00136 0.00000 -0.02956 -0.02979 1.20330 D56 -2.94640 -0.00081 0.00000 -0.01700 -0.01750 -2.96390 D57 2.22343 0.00046 0.00000 0.01636 0.01547 2.23890 D58 1.10259 0.00163 0.00000 0.03450 0.03434 1.13693 D59 -1.37548 -0.00249 0.00000 -0.04344 -0.04408 -1.41956 D60 -2.49632 -0.00132 0.00000 -0.02530 -0.02521 -2.52153 D61 0.00628 -0.00067 0.00000 -0.01499 -0.01489 -0.00862 D62 1.66238 -0.00019 0.00000 0.02290 0.02194 1.68432 D63 -1.88457 -0.00448 0.00000 -0.05574 -0.05538 -1.93996 D64 -1.69152 0.00224 0.00000 -0.01721 -0.01653 -1.70805 D65 -0.03542 0.00272 0.00000 0.02069 0.02030 -0.01512 D66 2.70081 -0.00156 0.00000 -0.05795 -0.05702 2.64379 D67 1.90076 0.00384 0.00000 0.03654 0.03625 1.93701 D68 -2.72632 0.00431 0.00000 0.07444 0.07308 -2.65324 D69 0.00991 0.00003 0.00000 -0.00420 -0.00425 0.00567 D70 1.90997 0.00279 0.00000 0.03999 0.03977 1.94974 D71 -2.87318 0.00296 0.00000 0.07650 0.07731 -2.79587 D72 -0.07386 0.00022 0.00000 0.01927 0.01895 -0.05492 D73 -0.38728 -0.00017 0.00000 -0.00280 -0.00283 -0.39010 D74 0.53096 -0.00146 0.00000 -0.03937 -0.03981 0.49115 D75 -0.89864 0.00061 0.00000 0.00115 0.00102 -0.89762 D76 -1.91660 0.00175 0.00000 -0.02043 -0.01975 -1.93635 D77 0.05817 -0.00028 0.00000 -0.01262 -0.01222 0.04595 D78 2.89310 -0.00473 0.00000 -0.09054 -0.09252 2.80057 D79 0.01254 -0.00017 0.00000 -0.00658 -0.00669 0.00585 D80 2.20223 -0.00104 0.00000 -0.02034 -0.02042 2.18180 D81 -2.07100 -0.00100 0.00000 -0.01943 -0.01939 -2.09040 D82 -2.17596 0.00125 0.00000 0.01534 0.01528 -2.16068 D83 0.01374 0.00038 0.00000 0.00158 0.00155 0.01528 D84 2.02369 0.00043 0.00000 0.00249 0.00257 2.02627 D85 2.09763 0.00098 0.00000 0.01105 0.01089 2.10852 D86 -1.99586 0.00011 0.00000 -0.00271 -0.00284 -1.99871 D87 0.01410 0.00016 0.00000 -0.00180 -0.00182 0.01228 D88 0.54652 -0.00020 0.00000 0.00111 0.00116 0.54768 D89 -1.66420 0.00141 0.00000 0.01850 0.01865 -1.64556 D90 2.56663 0.00079 0.00000 0.01094 0.01107 2.57770 D91 0.10675 -0.00001 0.00000 -0.02491 -0.02469 0.08206 D92 2.13265 0.00369 0.00000 0.00998 0.01026 2.14291 D93 -1.93080 -0.00432 0.00000 -0.05836 -0.05853 -1.98932 D94 -0.10101 0.00006 0.00000 0.02248 0.02222 -0.07879 D95 -2.12680 -0.00369 0.00000 -0.01249 -0.01280 -2.13960 D96 1.93773 0.00439 0.00000 0.05632 0.05646 1.99419 Item Value Threshold Converged? Maximum Force 0.015573 0.000450 NO RMS Force 0.003492 0.000300 NO Maximum Displacement 0.261676 0.001800 NO RMS Displacement 0.040810 0.001200 NO Predicted change in Energy=-6.645562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645843 -0.686580 -1.492519 2 6 0 -1.013070 -1.357575 -0.344048 3 6 0 -1.052155 1.360884 -0.311662 4 6 0 -0.666518 0.728259 -1.474022 5 6 0 0.660284 -0.703351 0.925540 6 1 0 0.270791 -1.442065 1.601057 7 6 0 0.655907 0.669799 0.965008 8 1 0 0.249474 1.365736 1.678991 9 1 0 -0.906461 2.434595 -0.204105 10 1 0 -0.839002 -2.430113 -0.261198 11 6 0 -2.103304 0.752703 0.593108 12 1 0 -1.989046 1.133566 1.617483 13 1 0 -3.089599 1.113447 0.264950 14 6 0 -2.084879 -0.799791 0.571801 15 1 0 -1.976597 -1.199760 1.590561 16 1 0 -3.058334 -1.173892 0.221508 17 8 0 1.784225 -1.147329 0.216697 18 8 0 1.770241 1.162403 0.278405 19 6 0 2.456931 0.024498 -0.257759 20 1 0 -0.174586 1.276846 -2.272917 21 1 0 -0.140311 -1.200962 -2.305388 22 1 0 3.486569 0.020576 0.114471 23 1 0 2.410434 0.054780 -1.348354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379883 0.000000 3 C 2.398253 2.718932 0.000000 4 C 1.415110 2.397424 1.378409 0.000000 5 C 2.748320 2.199995 2.953672 3.093187 0.000000 6 H 3.313788 2.332139 3.642142 3.878784 1.074116 7 C 3.094149 2.934171 2.241642 2.775084 1.373723 8 H 3.882276 3.619824 2.378436 3.344683 2.239994 9 H 3.386690 3.796249 1.088877 2.140525 3.684765 10 H 2.143215 1.089726 3.797320 3.387626 2.576415 11 C 2.923280 2.553457 1.514399 2.517534 3.141341 12 H 3.845678 3.317516 2.156626 3.386850 3.297271 13 H 3.507241 3.284631 2.131874 3.007277 4.218858 14 C 2.518940 1.516139 2.552555 2.920971 2.769540 15 H 3.397005 2.167026 3.321136 3.850355 2.764384 16 H 2.999246 2.129952 3.276295 3.494823 3.813815 17 O 3.006483 2.860681 3.823002 3.518877 1.401006 18 O 3.520280 3.805858 2.890241 3.032701 2.265353 19 C 3.414305 3.736105 3.755332 3.424983 2.271101 20 H 2.164751 3.371019 2.150282 1.086821 3.853351 21 H 1.086696 2.152461 3.371863 2.165631 3.365630 22 H 4.489913 4.728244 4.751634 4.502472 3.028166 23 H 3.148210 3.837155 3.843196 3.152300 2.967892 6 7 8 9 10 6 H 0.000000 7 C 2.238937 0.000000 8 H 2.808964 1.076703 0.000000 9 H 4.435429 2.631032 2.454526 0.000000 10 H 2.382409 3.653463 4.399725 4.865511 0.000000 11 C 3.386635 2.785396 2.662802 2.212858 3.529677 12 H 3.426515 2.763436 2.251367 2.486534 4.189493 13 H 4.428098 3.836108 3.634910 2.594521 4.230702 14 C 2.649729 3.134679 3.371139 3.528732 2.214508 15 H 2.260437 3.288867 3.397791 4.192202 2.497379 16 H 3.613605 4.212787 4.417641 4.222900 2.595482 17 O 2.072149 2.266059 3.287744 4.499672 2.958925 18 O 3.283445 1.398508 2.077431 3.002670 4.472750 19 C 3.222609 2.270520 3.228434 4.138098 4.109539 20 H 4.753789 3.397409 3.975589 2.481130 4.269662 21 H 3.935409 3.850870 4.755538 4.268449 2.485497 22 H 3.832816 3.026144 3.838745 5.022717 4.985737 23 H 3.939244 2.967871 3.943751 4.239648 4.232663 11 12 13 14 15 11 C 0.000000 12 H 1.098843 0.000000 13 H 1.100274 1.743838 0.000000 14 C 1.552749 2.200114 2.182682 0.000000 15 H 2.196151 2.333515 2.889108 1.099806 0.000000 16 H 2.182187 2.901118 2.287966 1.100123 1.745029 17 O 4.343350 4.626257 5.372857 3.900877 4.004252 18 O 3.907844 3.990764 4.860106 4.335693 4.619564 19 C 4.695743 4.951088 5.676534 4.689953 4.956942 20 H 3.494106 4.295114 3.868432 4.006752 4.930242 21 H 4.008919 4.925115 4.545484 3.495783 4.307013 22 H 5.657895 5.786202 6.668058 5.650060 5.789149 23 H 4.962882 5.414369 5.828713 4.962371 5.427443 16 17 18 19 20 16 H 0.000000 17 O 4.842633 0.000000 18 O 5.364387 2.310598 0.000000 19 C 5.664273 1.432069 1.433123 0.000000 20 H 4.532580 3.988953 3.210093 3.543180 0.000000 21 H 3.860155 3.172952 3.988946 3.527068 2.478259 22 H 6.653868 2.066985 2.067951 1.094862 4.547735 23 H 5.820784 2.070408 2.069545 1.092006 3.005094 21 22 23 21 H 0.000000 22 H 4.527928 0.000000 23 H 2.999850 1.816341 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 -0.679239 0.706896 1.464045 2 6 0 -1.023852 1.358914 0.297772 3 6 0 -1.053003 -1.359849 0.306252 4 6 0 -0.694707 -0.708127 1.466809 5 6 0 0.678740 0.691625 -0.925291 6 1 0 0.301421 1.418489 -1.620292 7 6 0 0.679876 -0.681973 -0.943778 8 1 0 0.291320 -1.390235 -1.655591 9 1 0 -0.901378 -2.434527 0.218340 10 1 0 -0.851677 2.430703 0.202250 11 6 0 -2.086426 -0.769466 -0.630173 12 1 0 -1.948780 -1.165490 -1.645887 13 1 0 -3.078348 -1.128830 -0.317842 14 6 0 -2.073734 0.783230 -0.632289 15 1 0 -1.944835 1.168006 -1.654495 16 1 0 -3.055790 1.159007 -0.308826 17 8 0 1.785597 1.150552 -0.199294 18 8 0 1.780788 -1.159889 -0.225854 19 6 0 2.451874 -0.011385 0.307460 20 1 0 -0.218284 -1.242623 2.284437 21 1 0 -0.193127 1.235504 2.279629 22 1 0 3.489290 -0.009310 -0.042520 23 1 0 2.381938 -0.025192 1.397137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9483504 1.0470547 0.9686572 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 655.3014509961 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= 1.03D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.007291 0.010988 -0.001532 Ang= 1.52 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) = -500.486402430 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0092 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 -0.003239873 0.009120591 -0.008105976 2 6 0.000682234 -0.002402638 0.007080800 3 6 0.000097662 0.002012027 0.006725574 4 6 -0.001398422 -0.009309043 -0.007995801 5 6 0.004604931 -0.015926656 -0.007310627 6 1 0.001439887 0.003252937 0.009462935 7 6 0.003149939 0.016668029 -0.005695492 8 1 0.001863306 -0.004179032 0.006916737 9 1 -0.000745203 0.000369847 -0.002166659 10 1 -0.001359650 0.000095717 -0.002840211 11 6 -0.003276343 0.002394088 -0.001093526 12 1 0.000380564 -0.000021955 -0.000119491 13 1 0.000685856 -0.000880727 -0.000118596 14 6 -0.003805913 -0.001890423 -0.001223803 15 1 0.001121693 -0.000621756 -0.001125405 16 1 0.000615005 0.000929508 0.000115561 17 8 0.000346601 0.008604984 0.001269517 18 8 0.000702477 -0.008143653 0.000868722 19 6 -0.008279651 -0.000229447 0.008323255 20 1 0.000266849 0.001115428 0.000490362 21 1 0.000269981 -0.001129578 0.000571364 22 1 0.002961061 0.000102057 -0.001843235 23 1 0.002917010 0.000069697 -0.002186006 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668029 RMS 0.004823128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007185709 RMS 0.001701498 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.50D-03 DEPred=-6.65D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1198D+00 Trust test= 1.28D+00 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00709 0.01143 0.01433 0.01928 0.02155 Eigenvalues --- 0.02396 0.02436 0.02696 0.03167 0.03258 Eigenvalues --- 0.03520 0.03582 0.03803 0.04082 0.04260 Eigenvalues --- 0.04985 0.05369 0.05866 0.06107 0.06540 Eigenvalues --- 0.07168 0.07438 0.07756 0.07804 0.08466 Eigenvalues --- 0.09432 0.09773 0.10137 0.10532 0.11478 Eigenvalues --- 0.11584 0.11788 0.12335 0.13855 0.15253 Eigenvalues --- 0.15515 0.17899 0.18822 0.24099 0.25713 Eigenvalues --- 0.29397 0.29986 0.30266 0.31212 0.31963 Eigenvalues --- 0.32382 0.32554 0.33089 0.33972 0.34684 Eigenvalues --- 0.34856 0.35121 0.35230 0.35263 0.36538 Eigenvalues --- 0.37188 0.41495 0.42457 0.45285 0.45814 Eigenvalues --- 0.481911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72478489D-03 EMin= 7.09070895D-03 Quartic linear search produced a step of 0.85945. Iteration 1 RMS(Cart)= 0.04650634 RMS(Int)= 0.00195823 Iteration 2 RMS(Cart)= 0.00166802 RMS(Int)= 0.00127519 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00127518 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127518 Iteration 1 RMS(Cart)= 0.00006194 RMS(Int)= 0.00006020 Iteration 2 RMS(Cart)= 0.00003580 RMS(Int)= 0.00006704 Iteration 3 RMS(Cart)= 0.00002130 RMS(Int)= 0.00007645 Iteration 4 RMS(Cart)= 0.00001273 RMS(Int)= 0.00008337 Iteration 5 RMS(Cart)= 0.00000762 RMS(Int)= 0.00008786 Iteration 6 RMS(Cart)= 0.00000456 RMS(Int)= 0.00009064 Iteration 7 RMS(Cart)= 0.00000273 RMS(Int)= 0.00009235 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00009337 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00009399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60760 0.00715 0.02278 0.00633 0.02894 2.63654 R2 2.67417 -0.00519 -0.03245 0.00124 -0.03052 2.64365 R3 2.05356 0.00023 0.00090 0.00050 0.00140 2.05496 R4 4.15739 0.00225 -0.00001 0.00000 0.00000 4.15739 R5 4.40710 0.00252 0.02425 0.04860 0.07251 4.47962 R6 2.05928 -0.00061 -0.00092 0.00046 0.00008 2.05936 R7 2.86509 0.00005 0.01161 -0.00666 0.00436 2.86944 R8 2.60482 0.00708 0.02256 0.00834 0.03172 2.63654 R9 4.23609 0.00595 0.00000 0.00000 0.00000 4.23609 R10 2.05768 0.00005 -0.00137 0.00134 -0.00003 2.05765 R11 2.86180 0.00081 0.01052 -0.00367 0.00697 2.86877 R12 2.05379 0.00032 0.00063 0.00118 0.00181 2.05560 R13 2.02979 0.00132 0.00437 0.00168 0.00682 2.03661 R14 2.59596 0.00719 -0.00069 0.03002 0.02880 2.62476 R15 2.64752 -0.00401 -0.01841 -0.00087 -0.01919 2.62833 R16 4.50210 0.00239 0.04767 0.07876 0.12687 4.62897 R17 4.27161 0.00002 0.01189 0.01677 0.02939 4.30100 R18 2.03467 0.00118 0.01032 -0.00226 0.00806 2.04273 R19 2.64280 -0.00377 -0.01880 0.00051 -0.01808 2.62472 R20 2.07651 -0.00008 -0.01173 0.00875 -0.00297 2.07354 R21 2.07922 -0.00087 -0.01916 0.01014 -0.00903 2.07019 R22 2.93427 0.00114 0.01798 -0.00483 0.01343 2.94770 R23 2.07833 -0.00035 -0.00990 0.00936 -0.00031 2.07802 R24 2.07893 -0.00090 -0.01938 0.01014 -0.00924 2.06970 R25 2.70622 -0.00381 -0.03556 0.00507 -0.03091 2.67531 R26 2.70821 -0.00392 -0.03523 0.00402 -0.03157 2.67664 R27 2.06899 0.00216 -0.00372 0.01447 0.01076 2.07975 R28 2.06359 0.00206 -0.00928 0.01834 0.00906 2.07265 A1 2.06168 0.00033 -0.00471 -0.00011 -0.00610 2.05559 A2 2.11321 -0.00140 -0.00861 -0.00767 -0.01595 2.09726 A3 2.08269 0.00094 0.00766 0.00685 0.01435 2.09704 A4 1.70447 0.00152 0.02815 0.01007 0.03895 1.74343 A5 2.17157 0.00178 0.03013 0.00836 0.03827 2.20984 A6 2.09367 -0.00049 -0.01161 -0.00124 -0.01424 2.07942 A7 2.10831 -0.00088 -0.00680 -0.00998 -0.01810 2.09021 A8 1.69846 -0.00088 0.00047 0.00983 0.00988 1.70833 A9 1.65058 0.00089 0.01366 0.00445 0.01813 1.66871 A10 1.46931 -0.00009 -0.00024 -0.00039 -0.00059 1.46871 A11 2.01428 0.00077 0.00297 0.00175 0.00378 2.01807 A12 1.69672 0.00162 0.03740 0.00805 0.04618 1.74289 A13 2.09257 -0.00025 -0.01434 -0.00331 -0.01986 2.07272 A14 2.11026 -0.00100 -0.00939 -0.01132 -0.02341 2.08686 A15 1.71711 -0.00015 0.00775 0.01194 0.01981 1.73692 A16 1.63566 0.00040 0.01274 0.00524 0.01853 1.65418 A17 2.01514 0.00051 0.00348 0.00497 0.00689 2.02203 A18 2.06460 -0.00018 -0.00401 0.00054 -0.00371 2.06088 A19 2.08110 0.00121 0.00732 0.00714 0.01397 2.09507 A20 2.11161 -0.00114 -0.00988 -0.00561 -0.01577 2.09584 A21 1.88747 0.00005 0.00024 -0.00304 -0.00271 1.88476 A22 1.79669 0.00254 0.03893 0.01313 0.05075 1.84744 A23 2.30262 -0.00219 -0.03566 -0.02920 -0.06580 2.23682 A24 1.97268 0.00336 0.01893 0.02305 0.03814 2.01082 A25 1.91119 -0.00203 -0.00313 -0.00911 -0.01257 1.89862 A26 0.98233 -0.00053 -0.00569 -0.00914 -0.01474 0.96759 A27 1.53333 -0.00132 -0.02403 -0.02925 -0.05296 1.48037 A28 1.85864 0.00097 0.00950 -0.00963 -0.00139 1.85724 A29 1.13480 -0.00027 -0.00621 -0.01335 -0.01978 1.11502 A30 1.86945 -0.00199 -0.00775 -0.00222 -0.01085 1.85859 A31 1.46134 0.00287 0.04024 0.04568 0.08831 1.54966 A32 1.79152 0.00319 0.03499 0.01323 0.04809 1.83961 A33 2.30009 -0.00218 -0.04479 -0.03300 -0.08015 2.21994 A34 1.91287 -0.00179 -0.00409 -0.00694 -0.01177 1.90110 A35 1.98086 0.00247 0.02286 0.01436 0.02817 2.00903 A36 1.92366 -0.00030 -0.01389 0.00843 -0.00552 1.91814 A37 1.88845 0.00017 0.01415 -0.00665 0.00807 1.89652 A38 1.96611 0.00023 -0.01078 0.00312 -0.00844 1.95767 A39 1.83134 0.00029 -0.00438 0.01264 0.00817 1.83952 A40 1.93703 0.00005 0.00979 -0.00728 0.00300 1.94003 A41 1.91172 -0.00044 0.00607 -0.00984 -0.00401 1.90771 A42 1.96548 -0.00007 -0.01104 0.00370 -0.00758 1.95790 A43 1.93495 -0.00040 -0.00516 -0.00332 -0.00835 1.92660 A44 1.88398 0.00031 0.01124 -0.00391 0.00717 1.89115 A45 1.93058 0.00030 0.00428 0.00127 0.00538 1.93596 A46 1.91120 -0.00033 0.00558 -0.00982 -0.00412 1.90708 A47 1.83216 0.00022 -0.00394 0.01232 0.00865 1.84081 A48 1.71244 0.00117 0.01099 0.00881 0.01928 1.73172 A49 1.85997 0.00163 -0.00334 0.01461 0.01167 1.87164 A50 1.86063 0.00141 -0.00286 0.01277 0.01060 1.87123 A51 1.87620 0.00080 0.01575 -0.01093 0.00401 1.88022 A52 1.90307 0.00048 0.01286 0.00317 0.01527 1.91834 A53 1.91088 0.00064 0.01235 0.00122 0.01362 1.92451 A54 1.90314 0.00048 0.01277 0.00272 0.01486 1.91800 A55 1.90839 0.00059 0.01176 0.00154 0.01322 1.92161 A56 1.96025 -0.00283 -0.06082 0.00167 -0.05905 1.90120 D1 -1.15057 -0.00029 0.01151 0.00780 0.01947 -1.13110 D2 -1.24460 0.00097 0.02600 0.01956 0.04682 -1.19778 D3 -2.94911 -0.00006 -0.00375 -0.00979 -0.01225 -2.96137 D4 0.59489 0.00151 0.04393 0.01701 0.06048 0.65537 D5 1.74820 -0.00074 -0.01598 0.00443 -0.01159 1.73661 D6 1.65417 0.00052 -0.00150 0.01619 0.01576 1.66993 D7 -0.05034 -0.00051 -0.03125 -0.01316 -0.04331 -0.09365 D8 -2.78953 0.00106 0.01643 0.01365 0.02943 -2.76010 D9 -0.00030 0.00001 0.00541 -0.00926 -0.00359 -0.00389 D10 2.90136 -0.00061 -0.02844 -0.00063 -0.02991 2.87145 D11 -2.90343 0.00079 0.03439 -0.00389 0.03179 -2.87164 D12 -0.00177 0.00017 0.00054 0.00473 0.00547 0.00370 D13 1.00761 -0.00022 0.00369 0.00178 0.00572 1.01333 D14 -1.01411 0.00086 -0.01081 0.00709 -0.00353 -1.01764 D15 3.13142 -0.00058 -0.00187 0.00518 0.00327 3.13470 D16 1.10970 0.00049 -0.01638 0.01050 -0.00598 1.10373 D17 -1.12062 0.00023 0.00365 0.00928 0.01230 -1.10832 D18 3.14084 0.00130 -0.01085 0.01459 0.00305 -3.13929 D19 2.43616 -0.00071 -0.00031 -0.00619 -0.00748 2.42869 D20 0.27808 -0.00013 -0.00125 0.00386 0.00280 0.28088 D21 -0.56789 -0.00133 -0.03939 -0.00798 -0.04671 -0.61460 D22 -2.74145 -0.00136 -0.03261 -0.00988 -0.04185 -2.78330 D23 1.54398 -0.00159 -0.03160 -0.02061 -0.05178 1.49221 D24 1.20765 0.00083 0.00115 0.00466 0.00638 1.21403 D25 -0.96591 0.00081 0.00792 0.00276 0.01125 -0.95466 D26 -2.96367 0.00058 0.00894 -0.00798 0.00132 -2.96234 D27 1.64739 0.00048 -0.00529 -0.00134 -0.00698 1.64041 D28 -0.52617 0.00045 0.00149 -0.00324 -0.00211 -0.52829 D29 -2.52393 0.00023 0.00251 -0.01397 -0.01204 -2.53596 D30 2.95880 0.00043 0.00887 0.01817 0.02730 2.98610 D31 0.78524 0.00040 0.01565 0.01627 0.03216 0.81740 D32 -1.21251 0.00017 0.01667 0.00554 0.02224 -1.19027 D33 1.13160 -0.00006 -0.01841 0.00210 -0.01678 1.11482 D34 -1.76569 0.00023 0.01398 -0.00852 0.00529 -1.76040 D35 2.94713 0.00070 0.01069 0.02038 0.02942 2.97655 D36 0.04984 0.00100 0.04308 0.00975 0.05150 0.10134 D37 -0.59172 -0.00133 -0.05515 -0.00665 -0.06134 -0.65306 D38 2.79417 -0.00103 -0.02276 -0.01727 -0.03926 2.75491 D39 -0.98926 0.00069 0.02100 0.00865 0.02980 -0.95947 D40 2.99218 0.00235 0.05684 0.02934 0.08648 3.07866 D41 1.02468 -0.00067 0.02900 0.00594 0.03379 1.05847 D42 -3.11452 0.00058 0.02544 0.00720 0.03238 -3.08214 D43 0.86693 0.00223 0.06128 0.02789 0.08907 0.95599 D44 -1.10058 -0.00079 0.03344 0.00449 0.03638 -1.06420 D45 1.13670 0.00000 0.01847 -0.00065 0.01812 1.15482 D46 -1.16504 0.00165 0.05430 0.02004 0.07481 -1.09023 D47 -3.13254 -0.00136 0.02646 -0.00336 0.02211 -3.11042 D48 2.73217 0.00132 0.04500 0.01501 0.05971 2.79188 D49 -1.55769 0.00160 0.04045 0.03079 0.07096 -1.48673 D50 0.55829 0.00131 0.05101 0.01584 0.06605 0.62434 D51 0.97472 -0.00066 -0.00561 0.00428 -0.00115 0.97357 D52 2.96804 -0.00038 -0.01016 0.02007 0.01010 2.97815 D53 -1.19916 -0.00067 0.00040 0.00511 0.00519 -1.19397 D54 -0.79002 -0.00077 -0.02105 -0.01248 -0.03404 -0.82407 D55 1.20330 -0.00049 -0.02560 0.00331 -0.02279 1.18051 D56 -2.96390 -0.00078 -0.01504 -0.01165 -0.02770 -2.99161 D57 2.23890 0.00040 0.01330 0.01308 0.02329 2.26219 D58 1.13693 0.00134 0.02951 0.03565 0.06362 1.20055 D59 -1.41956 -0.00197 -0.03789 -0.02443 -0.06471 -1.48427 D60 -2.52153 -0.00103 -0.02167 -0.00186 -0.02437 -2.54591 D61 -0.00862 -0.00037 -0.01280 -0.00609 -0.01845 -0.02706 D62 1.68432 0.00088 0.01885 0.04217 0.05767 1.74199 D63 -1.93996 -0.00225 -0.04760 -0.01709 -0.06321 -2.00317 D64 -1.70805 0.00051 -0.01421 -0.02594 -0.03775 -1.74580 D65 -0.01512 0.00176 0.01745 0.02233 0.03837 0.02325 D66 2.64379 -0.00137 -0.04901 -0.03694 -0.08250 2.56128 D67 1.93701 0.00162 0.03115 0.00324 0.03329 1.97030 D68 -2.65324 0.00287 0.06280 0.05150 0.10941 -2.54383 D69 0.00567 -0.00026 -0.00365 -0.00776 -0.01147 -0.00580 D70 1.94974 0.00071 0.03418 0.00748 0.04078 1.99052 D71 -2.79587 0.00253 0.06645 0.04591 0.11509 -2.68078 D72 -0.05492 0.00024 0.01628 0.00822 0.02387 -0.03105 D73 -0.39010 0.00004 -0.00243 -0.00325 -0.00593 -0.39603 D74 0.49115 -0.00165 -0.03422 -0.03390 -0.06926 0.42189 D75 -0.89762 0.00052 0.00087 0.00037 0.00059 -0.89703 D76 -1.93635 0.00158 -0.01697 0.00282 -0.01193 -1.94828 D77 0.04595 0.00015 -0.01051 0.00396 -0.00570 0.04025 D78 2.80057 -0.00351 -0.07952 -0.05670 -0.14154 2.65903 D79 0.00585 0.00005 -0.00575 -0.00800 -0.01413 -0.00829 D80 2.18180 -0.00030 -0.01755 -0.00863 -0.02660 2.15520 D81 -2.09040 -0.00006 -0.01667 0.00128 -0.01547 -2.10586 D82 -2.16068 0.00023 0.01313 -0.01585 -0.00293 -2.16360 D83 0.01528 -0.00012 0.00133 -0.01649 -0.01540 -0.00011 D84 2.02627 0.00012 0.00221 -0.00657 -0.00426 2.02201 D85 2.10852 0.00012 0.00936 -0.02119 -0.01220 2.09632 D86 -1.99871 -0.00024 -0.00244 -0.02183 -0.02467 -2.02338 D87 0.01228 0.00000 -0.00156 -0.01191 -0.01354 -0.00126 D88 0.54768 -0.00003 0.00100 0.00847 0.00985 0.55753 D89 -1.64556 0.00014 0.01603 0.00517 0.02184 -1.62372 D90 2.57770 0.00026 0.00951 0.00913 0.01899 2.59669 D91 0.08206 -0.00003 -0.02122 -0.00596 -0.02658 0.05548 D92 2.14291 0.00124 0.00882 -0.00711 0.00207 2.14498 D93 -1.98932 -0.00156 -0.05030 -0.00219 -0.05265 -2.04198 D94 -0.07879 -0.00009 0.01910 0.00159 0.01983 -0.05896 D95 -2.13960 -0.00136 -0.01100 0.00245 -0.00908 -2.14868 D96 1.99419 0.00146 0.04852 -0.00236 0.04613 2.04032 Item Value Threshold Converged? Maximum Force 0.007527 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.274293 0.001800 NO RMS Displacement 0.046164 0.001200 NO Predicted change in Energy=-3.648420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724805 -0.686106 -1.533292 2 6 0 -1.025867 -1.352945 -0.345328 3 6 0 -1.051943 1.352670 -0.317772 4 6 0 -0.736334 0.712708 -1.516692 5 6 0 0.678840 -0.713364 0.889536 6 1 0 0.300142 -1.410715 1.618771 7 6 0 0.671763 0.674486 0.944712 8 1 0 0.298139 1.294643 1.747397 9 1 0 -0.913844 2.430420 -0.247079 10 1 0 -0.859963 -2.428241 -0.283611 11 6 0 -2.114541 0.760435 0.590376 12 1 0 -1.995387 1.150960 1.608853 13 1 0 -3.096762 1.112736 0.256849 14 6 0 -2.095218 -0.799266 0.579659 15 1 0 -1.965716 -1.197374 1.596491 16 1 0 -3.068878 -1.170459 0.242399 17 8 0 1.818225 -1.128667 0.208515 18 8 0 1.807872 1.156458 0.307438 19 6 0 2.509981 0.036506 -0.201466 20 1 0 -0.272116 1.270728 -2.326861 21 1 0 -0.249269 -1.218719 -2.353479 22 1 0 3.535247 0.023945 0.198398 23 1 0 2.555584 0.085834 -1.296208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395195 0.000000 3 C 2.396063 2.705881 0.000000 4 C 1.398960 2.392247 1.395196 0.000000 5 C 2.800188 2.199995 2.953252 3.134698 0.000000 6 H 3.392798 2.370512 3.635193 3.926110 1.077726 7 C 3.153112 2.942215 2.241642 2.835967 1.388964 8 H 3.966446 3.625219 2.467997 3.473191 2.216517 9 H 3.376806 3.786298 1.088859 2.143353 3.702961 10 H 2.148256 1.089769 3.785936 3.376587 2.585535 11 C 2.921269 2.554824 1.518087 2.518228 3.172468 12 H 3.855160 3.320893 2.154682 3.397986 3.338354 13 H 3.473703 3.275790 2.137531 2.979445 4.241474 14 C 2.520992 1.518445 2.554336 2.920158 2.792633 15 H 3.405407 2.162910 3.316942 3.853791 2.779879 16 H 2.980328 2.133686 3.278414 3.475843 3.830550 17 O 3.113961 2.906184 3.830388 3.590650 1.390850 18 O 3.632875 3.841001 2.933927 3.161858 2.260484 19 C 3.572082 3.801775 3.799094 3.567299 2.259572 20 H 2.159602 3.373170 2.156684 1.087777 3.896941 21 H 1.087436 2.157265 3.376452 2.160521 3.410852 22 H 4.653060 4.795334 4.803566 4.654281 3.029911 23 H 3.378320 3.975053 3.946702 3.358318 2.989709 6 7 8 9 10 6 H 0.000000 7 C 2.222728 0.000000 8 H 2.708414 1.080968 0.000000 9 H 4.439536 2.649118 2.595541 0.000000 10 H 2.449543 3.671767 4.396141 4.859098 0.000000 11 C 3.406198 2.810058 2.728571 2.220778 3.536308 12 H 3.439728 2.789587 2.302195 2.500247 4.204912 13 H 4.445402 3.855774 3.712166 2.599108 4.223019 14 C 2.681674 3.156167 3.387657 3.536950 2.219156 15 H 2.275989 3.299237 3.370157 4.203103 2.504498 16 H 3.647249 4.229593 4.436051 4.224937 2.595768 17 O 2.091159 2.260026 3.248268 4.509863 3.017246 18 O 3.253186 1.388942 2.090901 3.055848 4.507411 19 C 3.207974 2.258271 3.205185 4.177976 4.175913 20 H 4.804751 3.456820 4.114042 2.466210 4.266476 21 H 4.014659 3.912875 4.840849 4.265536 2.473913 22 H 3.813346 3.029807 3.806959 5.077794 5.056028 23 H 3.977911 2.986137 3.977537 4.316791 4.360262 11 12 13 14 15 11 C 0.000000 12 H 1.097270 0.000000 13 H 1.095497 1.744248 0.000000 14 C 1.559857 2.207393 2.182440 0.000000 15 H 2.206225 2.348554 2.900089 1.099640 0.000000 16 H 2.181788 2.899753 2.283411 1.095236 1.746785 17 O 4.379631 4.658463 5.402158 3.944780 4.031055 18 O 3.952494 4.019762 4.905089 4.374137 4.630567 19 C 4.747345 4.981726 5.727467 4.745159 4.978652 20 H 3.487865 4.298121 3.831337 4.007049 4.934826 21 H 4.007813 4.936028 4.511951 3.490955 4.306844 22 H 5.711056 5.817856 6.721043 5.703085 5.805762 23 H 5.081766 5.503199 5.951094 5.092370 5.518739 16 17 18 19 20 16 H 0.000000 17 O 4.887399 0.000000 18 O 5.403838 2.287289 0.000000 19 C 5.725159 1.415711 1.416415 0.000000 20 H 4.514684 4.068753 3.358413 3.712232 0.000000 21 H 3.832897 3.293396 4.117496 3.717555 2.489694 22 H 6.711409 2.068038 2.068405 1.100555 4.735759 23 H 5.964910 2.069517 2.068088 1.096801 3.234518 21 22 23 21 H 0.000000 22 H 4.730630 0.000000 23 H 3.269080 1.788133 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 -0.798841 0.736836 1.464583 2 6 0 -1.050242 1.355761 0.239716 3 6 0 -1.053852 -1.349110 0.313533 4 6 0 -0.798648 -0.661663 1.500487 5 6 0 0.714325 0.686645 -0.891020 6 1 0 0.364069 1.352516 -1.662661 7 6 0 0.720650 -0.702302 -0.893837 8 1 0 0.389145 -1.355657 -1.688647 9 1 0 -0.904224 -2.427385 0.290097 10 1 0 -0.890098 2.429523 0.144929 11 6 0 -2.078228 -0.801515 -0.663904 12 1 0 -1.909378 -1.228795 -1.660359 13 1 0 -3.071942 -1.150430 -0.362396 14 6 0 -2.071624 0.757604 -0.711421 15 1 0 -1.898684 1.118528 -1.735644 16 1 0 -3.062619 1.131863 -0.433210 17 8 0 1.817950 1.138051 -0.174985 18 8 0 1.830033 -1.149170 -0.187624 19 6 0 2.499246 -0.004271 0.309962 20 1 0 -0.367771 -1.184458 2.351539 21 1 0 -0.365653 1.304342 2.284828 22 1 0 3.541663 0.003082 -0.042930 23 1 0 2.494914 -0.012083 1.406727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9471749 1.0145430 0.9460720 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 651.7928515127 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= 1.12D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.010675 0.012573 -0.002324 Ang= 1.91 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) = -500.490677240 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865073 0.000283983 -0.000750418 2 6 0.004746215 0.000445162 0.005186183 3 6 0.003637026 -0.001367179 0.004306797 4 6 0.001628402 0.000308052 -0.000561066 5 6 -0.007435277 -0.010386747 -0.007866050 6 1 0.003663556 0.001091111 0.005999900 7 6 -0.008480771 0.010221253 -0.005269874 8 1 0.001907298 -0.001138968 0.002129252 9 1 -0.000514355 0.000151634 -0.000279460 10 1 -0.001448642 0.000151660 -0.001706648 11 6 0.002201176 -0.000776406 -0.000265981 12 1 -0.000110156 -0.000213779 0.000896693 13 1 -0.001398856 0.000467209 -0.001068115 14 6 0.001507155 0.001397967 0.000044665 15 1 0.000316423 -0.000018833 -0.000659654 16 1 -0.001557506 -0.000551977 -0.000589493 17 8 -0.001220407 -0.003177925 0.001333006 18 8 -0.000325118 0.002954886 0.001413993 19 6 0.005154691 0.000424231 -0.002525405 20 1 -0.000640426 0.000002309 -0.000287356 21 1 -0.000756558 -0.000055833 -0.000385792 22 1 -0.000159885 -0.000074019 0.001685539 23 1 -0.001579056 -0.000137789 -0.000780716 ------------------------------------------------------------------- Cartesian Forces: Max 0.010386747 RMS 0.003103273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006832571 RMS 0.001041290 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.27D-03 DEPred=-3.65D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 8.4853D-01 1.4535D+00 Trust test= 1.17D+00 RLast= 4.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.01116 0.01431 0.01711 0.02046 Eigenvalues --- 0.02157 0.02461 0.02723 0.03207 0.03309 Eigenvalues --- 0.03603 0.03673 0.03959 0.04137 0.04326 Eigenvalues --- 0.05079 0.05607 0.05841 0.06072 0.06493 Eigenvalues --- 0.06957 0.07330 0.07527 0.07676 0.08369 Eigenvalues --- 0.09206 0.09953 0.10089 0.10326 0.11320 Eigenvalues --- 0.11705 0.11862 0.12173 0.13846 0.15098 Eigenvalues --- 0.15481 0.17836 0.18893 0.24161 0.25667 Eigenvalues --- 0.29447 0.29953 0.30436 0.31497 0.31901 Eigenvalues --- 0.32382 0.32652 0.33112 0.33972 0.34682 Eigenvalues --- 0.34859 0.35199 0.35231 0.35265 0.36525 Eigenvalues --- 0.37180 0.41458 0.42680 0.45124 0.46260 Eigenvalues --- 0.480451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.39201273D-04 EMin= 7.14068106D-03 Quartic linear search produced a step of 0.24427. Iteration 1 RMS(Cart)= 0.01892951 RMS(Int)= 0.00051866 Iteration 2 RMS(Cart)= 0.00032064 RMS(Int)= 0.00042373 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00042373 Iteration 1 RMS(Cart)= 0.00003389 RMS(Int)= 0.00003400 Iteration 2 RMS(Cart)= 0.00002020 RMS(Int)= 0.00003788 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00004317 Iteration 4 RMS(Cart)= 0.00000711 RMS(Int)= 0.00004701 Iteration 5 RMS(Cart)= 0.00000421 RMS(Int)= 0.00004947 Iteration 6 RMS(Cart)= 0.00000249 RMS(Int)= 0.00005098 Iteration 7 RMS(Cart)= 0.00000148 RMS(Int)= 0.00005189 Iteration 8 RMS(Cart)= 0.00000088 RMS(Int)= 0.00005244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63654 0.00151 0.00707 0.00404 0.01100 2.64753 R2 2.64365 0.00072 -0.00745 0.00202 -0.00529 2.63837 R3 2.05496 -0.00001 0.00034 -0.00007 0.00028 2.05523 R4 4.15739 -0.00462 0.00000 0.00000 0.00000 4.15739 R5 4.47962 0.00004 0.01771 0.04363 0.06137 4.54099 R6 2.05936 -0.00018 0.00002 -0.00058 -0.00048 2.05888 R7 2.86944 -0.00041 0.00106 -0.00112 -0.00037 2.86907 R8 2.63654 0.00107 0.00775 0.00263 0.01063 2.64716 R9 4.23609 -0.00592 0.00000 0.00000 0.00000 4.23609 R10 2.05765 0.00007 -0.00001 0.00006 0.00005 2.05769 R11 2.86877 -0.00066 0.00170 -0.00172 0.00007 2.86884 R12 2.05560 -0.00006 0.00044 -0.00031 0.00013 2.05573 R13 2.03661 0.00082 0.00167 0.00123 0.00316 2.03977 R14 2.62476 0.00683 0.00704 0.01458 0.02156 2.64632 R15 2.62833 -0.00006 -0.00469 -0.00037 -0.00501 2.62332 R16 4.62897 0.00068 0.03099 0.06852 0.09983 4.72880 R17 4.30100 -0.00015 0.00718 0.01655 0.02402 4.32502 R18 2.04273 0.00027 0.00197 0.00143 0.00339 2.04613 R19 2.62472 0.00082 -0.00442 0.00211 -0.00220 2.62252 R20 2.07354 0.00074 -0.00073 0.00154 0.00081 2.07435 R21 2.07019 0.00173 -0.00220 0.00499 0.00278 2.07297 R22 2.94770 -0.00026 0.00328 -0.00134 0.00207 2.94977 R23 2.07802 -0.00005 -0.00008 0.00100 0.00098 2.07899 R24 2.06970 0.00175 -0.00226 0.00507 0.00281 2.07251 R25 2.67531 0.00393 -0.00755 0.01025 0.00249 2.67779 R26 2.67664 0.00383 -0.00771 0.01023 0.00233 2.67897 R27 2.07975 0.00046 0.00263 0.00010 0.00273 2.08248 R28 2.07265 0.00071 0.00221 0.00043 0.00265 2.07530 A1 2.05559 0.00002 -0.00149 0.00141 -0.00040 2.05518 A2 2.09726 0.00012 -0.00390 0.00259 -0.00117 2.09609 A3 2.09704 -0.00001 0.00351 -0.00045 0.00305 2.10009 A4 1.74343 -0.00002 0.00952 0.00080 0.01054 1.75397 A5 2.20984 0.00031 0.00935 -0.00217 0.00692 2.21676 A6 2.07942 -0.00001 -0.00348 -0.00065 -0.00458 2.07484 A7 2.09021 -0.00051 -0.00442 -0.00228 -0.00683 2.08338 A8 1.70833 0.00033 0.00241 0.01055 0.01282 1.72116 A9 1.66871 0.00035 0.00443 -0.00150 0.00283 1.67155 A10 1.46871 0.00009 -0.00014 -0.00312 -0.00329 1.46542 A11 2.01807 0.00023 0.00092 -0.00156 -0.00099 2.01708 A12 1.74289 -0.00003 0.01128 -0.00223 0.00929 1.75219 A13 2.07272 -0.00001 -0.00485 0.00038 -0.00501 2.06771 A14 2.08686 -0.00024 -0.00572 -0.00158 -0.00785 2.07900 A15 1.73692 0.00012 0.00484 0.00744 0.01225 1.74917 A16 1.65418 0.00011 0.00453 -0.00005 0.00460 1.65879 A17 2.02203 0.00016 0.00168 -0.00120 0.00014 2.02217 A18 2.06088 -0.00012 -0.00091 0.00042 -0.00045 2.06043 A19 2.09507 0.00005 0.00341 0.00088 0.00418 2.09925 A20 2.09584 0.00021 -0.00385 0.00347 -0.00050 2.09534 A21 1.88476 -0.00096 -0.00066 -0.00297 -0.00347 1.88130 A22 1.84744 0.00015 0.01240 0.00670 0.01866 1.86610 A23 2.23682 -0.00126 -0.01607 -0.01533 -0.03200 2.20483 A24 2.01082 0.00011 0.00932 -0.00303 0.00473 2.01555 A25 1.89862 0.00042 -0.00307 0.00287 -0.00027 1.89835 A26 0.96759 -0.00011 -0.00360 -0.00724 -0.01081 0.95678 A27 1.48037 -0.00240 -0.01294 -0.02328 -0.03614 1.44424 A28 1.85724 -0.00165 -0.00034 -0.01436 -0.01535 1.84189 A29 1.11502 -0.00006 -0.00483 -0.01121 -0.01610 1.09892 A30 1.85859 0.00045 -0.00265 0.00167 -0.00129 1.85731 A31 1.54966 0.00114 0.02157 0.02129 0.04373 1.59338 A32 1.83961 0.00008 0.01175 0.00822 0.01993 1.85954 A33 2.21994 -0.00097 -0.01958 -0.01299 -0.03358 2.18636 A34 1.90110 -0.00030 -0.00287 -0.00108 -0.00419 1.89691 A35 2.00903 0.00027 0.00688 -0.00455 -0.00090 2.00813 A36 1.91814 0.00029 -0.00135 0.00480 0.00340 1.92155 A37 1.89652 -0.00047 0.00197 -0.00489 -0.00274 1.89378 A38 1.95767 0.00053 -0.00206 0.00246 0.00018 1.95785 A39 1.83952 0.00025 0.00200 0.00140 0.00336 1.84288 A40 1.94003 -0.00041 0.00073 -0.00244 -0.00156 1.93848 A41 1.90771 -0.00021 -0.00098 -0.00155 -0.00257 1.90514 A42 1.95790 0.00036 -0.00185 0.00198 0.00012 1.95802 A43 1.92660 -0.00004 -0.00204 0.00077 -0.00126 1.92534 A44 1.89115 -0.00009 0.00175 -0.00117 0.00046 1.89161 A45 1.93596 -0.00012 0.00132 0.00017 0.00138 1.93734 A46 1.90708 -0.00027 -0.00101 -0.00091 -0.00180 1.90529 A47 1.84081 0.00014 0.00211 -0.00109 0.00112 1.84193 A48 1.73172 0.00014 0.00471 0.00687 0.01139 1.74311 A49 1.87164 -0.00045 0.00285 -0.00242 0.00054 1.87219 A50 1.87123 -0.00038 0.00259 -0.00114 0.00169 1.87292 A51 1.88022 0.00070 0.00098 0.00196 0.00273 1.88295 A52 1.91834 -0.00073 0.00373 -0.00497 -0.00133 1.91701 A53 1.92451 -0.00059 0.00333 -0.00644 -0.00301 1.92150 A54 1.91800 -0.00064 0.00363 -0.00494 -0.00138 1.91662 A55 1.92161 -0.00040 0.00323 -0.00361 -0.00029 1.92132 A56 1.90120 0.00161 -0.01442 0.01763 0.00322 1.90442 D1 -1.13110 -0.00034 0.00476 0.00141 0.00630 -1.12480 D2 -1.19778 -0.00001 0.01144 0.00796 0.01986 -1.17793 D3 -2.96137 -0.00072 -0.00299 -0.01145 -0.01403 -2.97539 D4 0.65537 -0.00010 0.01477 -0.00057 0.01410 0.66947 D5 1.73661 0.00016 -0.00283 0.01560 0.01279 1.74940 D6 1.66993 0.00050 0.00385 0.02215 0.02635 1.69628 D7 -0.09365 -0.00022 -0.01058 0.00274 -0.00754 -0.10119 D8 -2.76010 0.00041 0.00719 0.01362 0.02059 -2.73951 D9 -0.00389 -0.00013 -0.00088 -0.00474 -0.00550 -0.00939 D10 2.87145 0.00051 -0.00731 0.01560 0.00820 2.87965 D11 -2.87164 -0.00065 0.00777 -0.01942 -0.01132 -2.88296 D12 0.00370 -0.00001 0.00134 0.00092 0.00238 0.00608 D13 1.01333 0.00009 0.00140 -0.00189 -0.00052 1.01281 D14 -1.01764 -0.00001 -0.00086 -0.00716 -0.00799 -1.02563 D15 3.13470 0.00016 0.00080 0.00070 0.00146 3.13616 D16 1.10373 0.00006 -0.00146 -0.00457 -0.00601 1.09772 D17 -1.10832 0.00053 0.00300 0.00069 0.00343 -1.10489 D18 -3.13929 0.00043 0.00075 -0.00458 -0.00404 3.13986 D19 2.42869 -0.00051 -0.00183 -0.00469 -0.00669 2.42199 D20 0.28088 -0.00004 0.00068 0.00160 0.00241 0.28329 D21 -0.61460 -0.00006 -0.01141 0.00517 -0.00613 -0.62073 D22 -2.78330 -0.00013 -0.01022 0.00293 -0.00707 -2.79037 D23 1.49221 -0.00023 -0.01265 0.00449 -0.00799 1.48422 D24 1.21403 0.00001 0.00156 0.00462 0.00628 1.22031 D25 -0.95466 -0.00006 0.00275 0.00238 0.00534 -0.94933 D26 -2.96234 -0.00016 0.00032 0.00393 0.00442 -2.95792 D27 1.64041 0.00021 -0.00170 -0.00023 -0.00224 1.63817 D28 -0.52829 0.00013 -0.00052 -0.00247 -0.00318 -0.53147 D29 -2.53596 0.00004 -0.00294 -0.00091 -0.00410 -2.54007 D30 2.98610 0.00060 0.00667 0.01543 0.02198 3.00808 D31 0.81740 0.00053 0.00786 0.01319 0.02104 0.83844 D32 -1.19027 0.00043 0.00543 0.01475 0.02012 -1.17015 D33 1.11482 0.00035 -0.00410 0.00318 -0.00104 1.11378 D34 -1.76040 -0.00027 0.00129 -0.01676 -0.01545 -1.77585 D35 2.97655 0.00047 0.00719 0.01079 0.01761 2.99416 D36 0.10134 -0.00014 0.01258 -0.00915 0.00321 0.10454 D37 -0.65306 0.00031 -0.01498 0.00507 -0.00984 -0.66290 D38 2.75491 -0.00031 -0.00959 -0.01487 -0.02424 2.73066 D39 -0.95947 -0.00023 0.00728 -0.00102 0.00628 -0.95319 D40 3.07866 0.00029 0.02113 0.00474 0.02603 3.10469 D41 1.05847 -0.00033 0.00825 0.00229 0.01019 1.06866 D42 -3.08214 -0.00026 0.00791 -0.00304 0.00480 -3.07734 D43 0.95599 0.00027 0.02176 0.00272 0.02455 0.98054 D44 -1.06420 -0.00036 0.00889 0.00028 0.00871 -1.05549 D45 1.15482 -0.00046 0.00443 -0.00313 0.00126 1.15608 D46 -1.09023 0.00006 0.01827 0.00263 0.02101 -1.06922 D47 -3.11042 -0.00056 0.00540 0.00019 0.00517 -3.10525 D48 2.79188 -0.00008 0.01458 0.00268 0.01719 2.80907 D49 -1.48673 0.00011 0.01733 0.00423 0.02152 -1.46521 D50 0.62434 -0.00013 0.01613 0.00054 0.01656 0.64090 D51 0.97357 -0.00006 -0.00028 0.00569 0.00538 0.97895 D52 2.97815 0.00013 0.00247 0.00723 0.00970 2.98785 D53 -1.19397 -0.00011 0.00127 0.00355 0.00475 -1.18922 D54 -0.82407 -0.00028 -0.00832 -0.00244 -0.01088 -0.83495 D55 1.18051 -0.00009 -0.00557 -0.00089 -0.00656 1.17396 D56 -2.99161 -0.00034 -0.00677 -0.00458 -0.01151 -3.00312 D57 2.26219 0.00032 0.00569 0.00870 0.01322 2.27541 D58 1.20055 0.00087 0.01554 0.02595 0.04035 1.24090 D59 -1.48427 -0.00097 -0.01581 -0.02095 -0.03728 -1.52155 D60 -2.54591 -0.00042 -0.00595 -0.00371 -0.01014 -2.55605 D61 -0.02706 -0.00006 -0.00451 0.00071 -0.00362 -0.03068 D62 1.74199 0.00140 0.01409 0.02462 0.03761 1.77960 D63 -2.00317 -0.00024 -0.01544 -0.00913 -0.02405 -2.02722 D64 -1.74580 -0.00144 -0.00922 -0.02083 -0.02916 -1.77496 D65 0.02325 0.00002 0.00937 0.00308 0.01206 0.03532 D66 2.56128 -0.00162 -0.02015 -0.03067 -0.04960 2.51169 D67 1.97030 -0.00017 0.00813 0.00849 0.01635 1.98665 D68 -2.54383 0.00129 0.02673 0.03241 0.05757 -2.48626 D69 -0.00580 -0.00035 -0.00280 -0.00135 -0.00409 -0.00989 D70 1.99052 -0.00068 0.00996 0.00436 0.01417 2.00469 D71 -2.68078 0.00177 0.02811 0.03294 0.06192 -2.61885 D72 -0.03105 0.00016 0.00583 0.00297 0.00861 -0.02244 D73 -0.39603 0.00009 -0.00145 -0.00229 -0.00391 -0.39995 D74 0.42189 -0.00173 -0.01692 -0.02318 -0.04032 0.38157 D75 -0.89703 0.00019 0.00014 0.00108 0.00090 -0.89613 D76 -1.94828 -0.00004 -0.00291 -0.00637 -0.00866 -1.95695 D77 0.04025 0.00038 -0.00139 -0.00085 -0.00211 0.03813 D78 2.65903 -0.00148 -0.03457 -0.03351 -0.06923 2.58980 D79 -0.00829 0.00018 -0.00345 -0.00443 -0.00804 -0.01632 D80 2.15520 0.00030 -0.00650 -0.00184 -0.00856 2.14664 D81 -2.10586 0.00024 -0.00378 -0.00361 -0.00748 -2.11334 D82 -2.16360 -0.00028 -0.00071 -0.01069 -0.01145 -2.17505 D83 -0.00011 -0.00016 -0.00376 -0.00810 -0.01198 -0.01209 D84 2.02201 -0.00021 -0.00104 -0.00987 -0.01089 2.01112 D85 2.09632 -0.00021 -0.00298 -0.01005 -0.01311 2.08321 D86 -2.02338 -0.00009 -0.00603 -0.00746 -0.01363 -2.03701 D87 -0.00126 -0.00015 -0.00331 -0.00923 -0.01255 -0.01381 D88 0.55753 -0.00010 0.00241 0.00680 0.00948 0.56701 D89 -1.62372 -0.00044 0.00533 0.00357 0.00924 -1.61447 D90 2.59669 -0.00014 0.00464 0.00520 0.01001 2.60670 D91 0.05548 0.00010 -0.00649 -0.00343 -0.00975 0.04573 D92 2.14498 -0.00067 0.00050 -0.01109 -0.01054 2.13444 D93 -2.04198 0.00050 -0.01286 0.00352 -0.00930 -2.05128 D94 -0.05896 -0.00032 0.00484 0.00257 0.00721 -0.05176 D95 -2.14868 0.00051 -0.00222 0.01025 0.00797 -2.14071 D96 2.04032 -0.00083 0.01127 -0.00616 0.00504 2.04537 Item Value Threshold Converged? Maximum Force 0.006406 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.089021 0.001800 NO RMS Displacement 0.018926 0.001200 NO Predicted change in Energy=-6.360103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748981 -0.684128 -1.546771 2 6 0 -1.029563 -1.352852 -0.348054 3 6 0 -1.055218 1.354298 -0.321120 4 6 0 -0.756818 0.711909 -1.529668 5 6 0 0.685515 -0.719005 0.875354 6 1 0 0.324070 -1.393071 1.636995 7 6 0 0.675885 0.680132 0.933368 8 1 0 0.328233 1.268680 1.773086 9 1 0 -0.927780 2.434079 -0.261932 10 1 0 -0.876206 -2.430369 -0.298261 11 6 0 -2.117252 0.762032 0.587732 12 1 0 -2.003624 1.154755 1.606459 13 1 0 -3.100442 1.108484 0.246186 14 6 0 -2.093813 -0.798734 0.582215 15 1 0 -1.955697 -1.194590 1.599352 16 1 0 -3.070559 -1.172319 0.251750 17 8 0 1.831455 -1.130489 0.208568 18 8 0 1.822275 1.158661 0.314713 19 6 0 2.533332 0.037079 -0.181458 20 1 0 -0.315067 1.272985 -2.350316 21 1 0 -0.296377 -1.220603 -2.377541 22 1 0 3.550067 0.021612 0.243289 23 1 0 2.601717 0.088130 -1.276339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401015 0.000000 3 C 2.398163 2.707406 0.000000 4 C 1.396163 2.394544 1.400819 0.000000 5 C 2.815259 2.199996 2.959779 3.148328 0.000000 6 H 3.433716 2.402990 3.644817 3.953101 1.079400 7 C 3.168996 2.946799 2.241642 2.849595 1.400373 8 H 3.999412 3.635282 2.511368 3.520726 2.210083 9 H 3.377277 3.789278 1.088885 2.145286 3.719957 10 H 2.150424 1.089513 3.788967 3.377059 2.597135 11 C 2.918844 2.555679 1.518127 2.517275 3.183033 12 H 3.859855 3.325208 2.157511 3.403811 3.358118 13 H 3.457965 3.271060 2.136633 2.967069 4.250769 14 C 2.520772 1.518247 2.555434 2.920556 2.795881 15 H 3.408053 2.162212 3.316008 3.855232 2.779632 16 H 2.977035 2.134952 3.282312 3.475221 3.834379 17 O 3.152634 2.923132 3.845468 3.621471 1.388201 18 O 3.670470 3.857453 2.953392 3.202038 2.265430 19 C 3.627367 3.828039 3.825214 3.619136 2.258969 20 H 2.159688 3.378547 2.161497 1.087848 3.920986 21 H 1.087582 2.161914 3.381542 2.159976 3.434682 22 H 4.710010 4.817868 4.827346 4.708412 3.025505 23 H 3.449158 4.015512 3.986076 3.425351 2.992169 6 7 8 9 10 6 H 0.000000 7 C 2.217439 0.000000 8 H 2.665230 1.082764 0.000000 9 H 4.451980 2.660228 2.660268 0.000000 10 H 2.502372 3.687969 4.407279 4.864857 0.000000 11 C 3.421326 2.815633 2.764444 2.220927 3.537881 12 H 3.451160 2.803228 2.340577 2.506990 4.213329 13 H 4.463116 3.862169 3.756713 2.595351 4.215107 14 C 2.704062 3.159364 3.399806 3.538828 2.218115 15 H 2.288700 3.298991 3.363661 4.205738 2.508662 16 H 3.673028 4.234622 4.452496 4.226284 2.588510 17 O 2.093219 2.266942 3.234719 4.532207 3.045980 18 O 3.241047 1.387780 2.090722 3.085776 4.531961 19 C 3.198896 2.259748 3.193673 4.210864 4.210331 20 H 4.838904 3.480810 4.173284 2.466760 4.270905 21 H 4.065858 3.939569 4.879997 4.269798 2.474498 22 H 3.788245 3.028329 3.778316 5.111396 5.088947 23 H 3.983609 2.990334 3.982640 4.357735 4.404023 11 12 13 14 15 11 C 0.000000 12 H 1.097701 0.000000 13 H 1.096971 1.747997 0.000000 14 C 1.560952 2.207562 2.182590 0.000000 15 H 2.208584 2.349844 2.906139 1.100156 0.000000 16 H 2.182519 2.896353 2.281005 1.096725 1.749126 17 O 4.395189 4.678063 5.416458 3.956943 4.034961 18 O 3.968844 4.038084 4.923449 4.386194 4.632619 19 C 4.769186 5.002980 5.750669 4.763638 4.983941 20 H 3.484404 4.303635 3.811456 4.006956 4.937658 21 H 4.004906 4.942598 4.491255 3.488396 4.309257 22 H 5.725851 5.829728 6.738736 5.713249 5.799266 23 H 5.118356 5.536911 5.989476 5.127256 5.539403 16 17 18 19 20 16 H 0.000000 17 O 4.902383 0.000000 18 O 5.420079 2.291628 0.000000 19 C 5.749252 1.417028 1.417651 0.000000 20 H 4.510321 4.114867 3.418140 3.787451 0.000000 21 H 3.822511 3.350186 4.171069 3.796287 2.493806 22 H 6.727424 2.069340 2.069602 1.101999 4.819957 23 H 6.008203 2.069609 2.070027 1.098201 3.326400 21 22 23 21 H 0.000000 22 H 4.817363 0.000000 23 H 3.365171 1.792502 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 -0.838395 0.737571 1.466449 2 6 0 -1.057390 1.356365 0.228718 3 6 0 -1.061274 -1.349902 0.307155 4 6 0 -0.834836 -0.658083 1.503986 5 6 0 0.727282 0.691905 -0.872836 6 1 0 0.403390 1.332280 -1.679135 7 6 0 0.731332 -0.708458 -0.876091 8 1 0 0.434961 -1.332588 -1.709761 9 1 0 -0.922693 -2.429891 0.297657 10 1 0 -0.909580 2.432552 0.144974 11 6 0 -2.075932 -0.803746 -0.681222 12 1 0 -1.903324 -1.234736 -1.675909 13 1 0 -3.073854 -1.146090 -0.380728 14 6 0 -2.064506 0.756204 -0.735958 15 1 0 -1.873432 1.113456 -1.758801 16 1 0 -3.060767 1.132947 -0.474550 17 8 0 1.831569 1.140071 -0.160938 18 8 0 1.845380 -1.151459 -0.177106 19 6 0 2.519564 -0.004603 0.312721 20 1 0 -0.434864 -1.182487 2.369108 21 1 0 -0.436353 1.310334 2.298999 22 1 0 3.558046 0.004107 -0.055897 23 1 0 2.527802 -0.012308 1.410865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9419656 1.0034225 0.9366136 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9689588285 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= 1.16D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000564 0.004706 -0.000057 Ang= 0.54 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) = -500.491588123 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0094 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 0.001642549 0.000309250 0.000797036 2 6 0.007491134 0.002140149 0.005499462 3 6 0.006710505 -0.002819406 0.005069646 4 6 0.001550445 0.000284128 0.000738072 5 6 -0.011444315 -0.005972124 -0.007905778 6 1 0.003321569 0.000236552 0.004432648 7 6 -0.010578194 0.005219508 -0.005635088 8 1 0.000894038 -0.000106128 0.000525095 9 1 -0.000244900 0.000049320 0.000164052 10 1 -0.001073249 0.000068474 -0.001264577 11 6 0.001296100 -0.001127491 -0.000071818 12 1 -0.000084150 -0.000113936 0.000352609 13 1 -0.000640523 0.000333472 -0.000462084 14 6 0.000725093 0.001385782 0.000281608 15 1 0.000164819 0.000254303 -0.000935409 16 1 -0.000721479 -0.000388371 -0.000183300 17 8 -0.000918373 -0.002250913 0.000799171 18 8 -0.000013314 0.002117822 0.000407082 19 6 0.005574001 0.000532431 -0.003246880 20 1 -0.000527163 -0.000180559 -0.000241161 21 1 -0.000746880 0.000097534 -0.000365490 22 1 -0.000963979 -0.000024616 0.000983078 23 1 -0.001413734 -0.000045180 0.000262026 ------------------------------------------------------------------- Cartesian Forces: Max 0.011444315 RMS 0.003132226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010316347 RMS 0.001148223 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -9.11D-04 DEPred=-6.36D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.4270D+00 7.1369D-01 Trust test= 1.43D+00 RLast= 2.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00712 0.00949 0.01183 0.01474 0.02002 Eigenvalues --- 0.02154 0.02457 0.02722 0.03219 0.03460 Eigenvalues --- 0.03633 0.03688 0.04100 0.04268 0.04335 Eigenvalues --- 0.05090 0.05501 0.05856 0.06064 0.06463 Eigenvalues --- 0.06955 0.07232 0.07419 0.07696 0.08361 Eigenvalues --- 0.09136 0.09699 0.09968 0.10231 0.11273 Eigenvalues --- 0.11721 0.11863 0.12139 0.13845 0.15153 Eigenvalues --- 0.15515 0.17820 0.18808 0.24051 0.25689 Eigenvalues --- 0.29404 0.29962 0.30504 0.31485 0.31790 Eigenvalues --- 0.32382 0.32537 0.33088 0.33973 0.34785 Eigenvalues --- 0.34877 0.35116 0.35232 0.35263 0.36545 Eigenvalues --- 0.37173 0.41433 0.42482 0.44355 0.45138 Eigenvalues --- 0.480521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.52228844D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.79452 -0.79452 Iteration 1 RMS(Cart)= 0.01379005 RMS(Int)= 0.00046668 Iteration 2 RMS(Cart)= 0.00027492 RMS(Int)= 0.00036199 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00036199 Iteration 1 RMS(Cart)= 0.00004792 RMS(Int)= 0.00004720 Iteration 2 RMS(Cart)= 0.00002819 RMS(Int)= 0.00005261 Iteration 3 RMS(Cart)= 0.00001658 RMS(Int)= 0.00005987 Iteration 4 RMS(Cart)= 0.00000972 RMS(Int)= 0.00006508 Iteration 5 RMS(Cart)= 0.00000570 RMS(Int)= 0.00006838 Iteration 6 RMS(Cart)= 0.00000334 RMS(Int)= 0.00007039 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00007158 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00007229 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64753 -0.00016 0.00874 -0.00053 0.00809 2.65563 R2 2.63837 -0.00032 -0.00420 -0.00173 -0.00587 2.63249 R3 2.05523 -0.00008 0.00022 -0.00036 -0.00015 2.05509 R4 4.15739 -0.00702 0.00000 0.00000 0.00000 4.15739 R5 4.54099 -0.00120 0.04876 0.03718 0.08612 4.62711 R6 2.05888 0.00012 -0.00038 -0.00002 -0.00056 2.05832 R7 2.86907 -0.00003 -0.00030 0.00004 -0.00074 2.86833 R8 2.64716 -0.00039 0.00844 -0.00185 0.00676 2.65392 R9 4.23609 -0.01032 0.00000 0.00000 0.00000 4.23609 R10 2.05769 0.00003 0.00004 -0.00003 0.00001 2.05771 R11 2.86884 -0.00060 0.00006 -0.00104 -0.00081 2.86803 R12 2.05573 -0.00013 0.00011 -0.00055 -0.00044 2.05529 R13 2.03977 0.00120 0.00251 0.00206 0.00483 2.04460 R14 2.64632 0.00287 0.01713 0.00143 0.01856 2.66488 R15 2.62332 0.00065 -0.00398 0.00271 -0.00120 2.62212 R16 4.72880 -0.00012 0.07932 0.05437 0.13426 4.86306 R17 4.32502 -0.00031 0.01909 0.01613 0.03557 4.36058 R18 2.04613 0.00006 0.00270 0.00026 0.00295 2.04908 R19 2.62252 0.00158 -0.00175 0.00485 0.00318 2.62570 R20 2.07435 0.00028 0.00065 -0.00028 0.00037 2.07472 R21 2.07297 0.00082 0.00221 0.00079 0.00300 2.07598 R22 2.94977 -0.00088 0.00164 -0.00435 -0.00257 2.94721 R23 2.07899 -0.00050 0.00078 -0.00079 -0.00001 2.07899 R24 2.07251 0.00083 0.00223 0.00078 0.00301 2.07552 R25 2.67779 0.00311 0.00198 0.00716 0.00895 2.68674 R26 2.67897 0.00268 0.00185 0.00501 0.00669 2.68566 R27 2.08248 -0.00051 0.00217 -0.00384 -0.00167 2.08081 R28 2.07530 -0.00035 0.00210 -0.00365 -0.00155 2.07375 A1 2.05518 -0.00003 -0.00032 0.00234 0.00185 2.05703 A2 2.09609 0.00026 -0.00093 0.00314 0.00221 2.09831 A3 2.10009 -0.00011 0.00242 -0.00116 0.00116 2.10124 A4 1.75397 -0.00060 0.00838 -0.00503 0.00355 1.75752 A5 2.21676 -0.00010 0.00550 -0.00797 -0.00298 2.21378 A6 2.07484 -0.00011 -0.00364 -0.00080 -0.00470 2.07014 A7 2.08338 -0.00008 -0.00543 0.00170 -0.00357 2.07981 A8 1.72116 0.00077 0.01019 0.00833 0.01837 1.73953 A9 1.67155 0.00027 0.00225 -0.00239 -0.00042 1.67112 A10 1.46542 0.00005 -0.00262 -0.00201 -0.00472 1.46070 A11 2.01708 -0.00001 -0.00078 -0.00124 -0.00236 2.01472 A12 1.75219 -0.00063 0.00738 -0.00886 -0.00124 1.75094 A13 2.06771 -0.00004 -0.00398 0.00260 -0.00159 2.06612 A14 2.07900 0.00020 -0.00624 0.00264 -0.00380 2.07521 A15 1.74917 0.00020 0.00973 0.00181 0.01147 1.76064 A16 1.65879 0.00028 0.00366 0.00060 0.00425 1.66303 A17 2.02217 -0.00006 0.00011 -0.00194 -0.00189 2.02027 A18 2.06043 -0.00001 -0.00036 0.00033 0.00005 2.06048 A19 2.09925 -0.00019 0.00332 -0.00084 0.00228 2.10153 A20 2.09534 0.00030 -0.00040 0.00377 0.00313 2.09846 A21 1.88130 -0.00103 -0.00276 -0.00180 -0.00425 1.87705 A22 1.86610 -0.00043 0.01482 -0.00378 0.01072 1.87682 A23 2.20483 -0.00078 -0.02542 -0.00358 -0.02999 2.17483 A24 2.01555 -0.00036 0.00376 -0.00407 -0.00185 2.01370 A25 1.89835 0.00043 -0.00021 -0.00143 -0.00179 1.89657 A26 0.95678 0.00013 -0.00859 -0.00640 -0.01495 0.94184 A27 1.44424 -0.00269 -0.02871 -0.01836 -0.04705 1.39719 A28 1.84189 -0.00227 -0.01220 -0.01588 -0.02893 1.81296 A29 1.09892 0.00016 -0.01279 -0.00898 -0.02177 1.07716 A30 1.85731 0.00142 -0.00102 0.00246 0.00109 1.85840 A31 1.59338 0.00021 0.03474 0.00221 0.03765 1.63103 A32 1.85954 -0.00090 0.01583 -0.00330 0.01259 1.87213 A33 2.18636 -0.00046 -0.02668 0.00212 -0.02551 2.16084 A34 1.89691 -0.00024 -0.00333 0.00000 -0.00344 1.89347 A35 2.00813 0.00016 -0.00072 -0.00335 -0.00622 2.00190 A36 1.92155 0.00023 0.00270 0.00007 0.00270 1.92425 A37 1.89378 -0.00026 -0.00218 -0.00150 -0.00349 1.89028 A38 1.95785 0.00010 0.00014 0.00190 0.00188 1.95973 A39 1.84288 0.00006 0.00267 -0.00103 0.00162 1.84450 A40 1.93848 -0.00020 -0.00124 -0.00071 -0.00186 1.93662 A41 1.90514 0.00006 -0.00204 0.00107 -0.00096 1.90417 A42 1.95802 0.00007 0.00010 0.00116 0.00133 1.95935 A43 1.92534 0.00013 -0.00100 0.00058 -0.00048 1.92486 A44 1.89161 0.00001 0.00037 -0.00001 0.00017 1.89178 A45 1.93734 -0.00020 0.00110 -0.00123 -0.00029 1.93705 A46 1.90529 -0.00004 -0.00143 0.00124 0.00001 1.90530 A47 1.84193 0.00002 0.00089 -0.00188 -0.00087 1.84106 A48 1.74311 -0.00018 0.00905 0.00659 0.01543 1.75854 A49 1.87219 0.00003 0.00043 0.00415 0.00476 1.87695 A50 1.87292 0.00014 0.00134 0.00297 0.00449 1.87742 A51 1.88295 -0.00038 0.00217 -0.00609 -0.00408 1.87887 A52 1.91701 -0.00033 -0.00106 -0.00131 -0.00238 1.91463 A53 1.92150 -0.00015 -0.00239 -0.00175 -0.00410 1.91740 A54 1.91662 -0.00031 -0.00110 -0.00214 -0.00326 1.91336 A55 1.92132 -0.00017 -0.00023 -0.00234 -0.00251 1.91882 A56 1.90442 0.00132 0.00256 0.01335 0.01591 1.92033 D1 -1.12480 -0.00013 0.00501 -0.00336 0.00187 -1.12293 D2 -1.17793 -0.00013 0.01578 -0.00103 0.01508 -1.16284 D3 -2.97539 -0.00064 -0.01114 -0.00987 -0.02064 -2.99604 D4 0.66947 -0.00021 0.01120 -0.00878 0.00242 0.67189 D5 1.74940 0.00033 0.01016 0.01424 0.02449 1.77389 D6 1.69628 0.00033 0.02093 0.01657 0.03770 1.73398 D7 -0.10119 -0.00018 -0.00599 0.00773 0.00197 -0.09922 D8 -2.73951 0.00025 0.01636 0.00882 0.02504 -2.71447 D9 -0.00939 -0.00007 -0.00437 -0.00034 -0.00461 -0.01400 D10 2.87965 0.00042 0.00651 0.01458 0.02111 2.90076 D11 -2.88296 -0.00060 -0.00899 -0.01867 -0.02743 -2.91039 D12 0.00608 -0.00011 0.00189 -0.00375 -0.00171 0.00437 D13 1.01281 0.00002 -0.00041 -0.00600 -0.00656 1.00625 D14 -1.02563 0.00026 -0.00635 -0.00149 -0.00782 -1.03345 D15 3.13616 -0.00003 0.00116 -0.00572 -0.00460 3.13156 D16 1.09772 0.00021 -0.00477 -0.00122 -0.00586 1.09186 D17 -1.10489 0.00017 0.00273 -0.00594 -0.00354 -1.10842 D18 3.13986 0.00040 -0.00321 -0.00144 -0.00480 3.13506 D19 2.42199 -0.00023 -0.00532 -0.00189 -0.00701 2.41498 D20 0.28329 -0.00013 0.00192 0.00039 0.00252 0.28582 D21 -0.62073 0.00010 -0.00487 0.00925 0.00440 -0.61633 D22 -2.79037 0.00021 -0.00561 0.00957 0.00416 -2.78620 D23 1.48422 0.00010 -0.00635 0.01151 0.00536 1.48958 D24 1.22031 -0.00046 0.00499 0.00231 0.00738 1.22769 D25 -0.94933 -0.00035 0.00424 0.00263 0.00715 -0.94218 D26 -2.95792 -0.00045 0.00351 0.00457 0.00834 -2.94958 D27 1.63817 -0.00002 -0.00178 -0.00100 -0.00327 1.63490 D28 -0.53147 0.00009 -0.00253 -0.00068 -0.00351 -0.53497 D29 -2.54007 -0.00001 -0.00326 0.00127 -0.00231 -2.54237 D30 3.00808 0.00054 0.01746 0.01022 0.02739 3.03547 D31 0.83844 0.00065 0.01672 0.01054 0.02716 0.86560 D32 -1.17015 0.00055 0.01599 0.01248 0.02836 -1.14180 D33 1.11378 0.00025 -0.00083 0.00439 0.00352 1.11729 D34 -1.77585 -0.00016 -0.01228 -0.00981 -0.02203 -1.79788 D35 2.99416 0.00008 0.01399 0.00194 0.01585 3.01002 D36 0.10454 -0.00034 0.00255 -0.01226 -0.00970 0.09485 D37 -0.66290 0.00024 -0.00782 0.00825 0.00040 -0.66250 D38 2.73066 -0.00017 -0.01926 -0.00594 -0.02515 2.70551 D39 -0.95319 -0.00042 0.00499 -0.00952 -0.00458 -0.95777 D40 3.10469 -0.00037 0.02068 -0.01327 0.00752 3.11221 D41 1.06866 -0.00045 0.00809 -0.00991 -0.00201 1.06665 D42 -3.07734 -0.00023 0.00381 -0.01000 -0.00625 -3.08359 D43 0.98054 -0.00018 0.01951 -0.01376 0.00584 0.98639 D44 -1.05549 -0.00026 0.00692 -0.01040 -0.00368 -1.05918 D45 1.15608 -0.00028 0.00100 -0.00849 -0.00766 1.14842 D46 -1.06922 -0.00023 0.01670 -0.01225 0.00444 -1.06478 D47 -3.10525 -0.00031 0.00411 -0.00889 -0.00509 -3.11034 D48 2.80907 -0.00027 0.01366 -0.00620 0.00748 2.81655 D49 -1.46521 -0.00022 0.01710 -0.00823 0.00891 -1.45630 D50 0.64090 -0.00025 0.01316 -0.00670 0.00653 0.64744 D51 0.97895 0.00025 0.00427 0.00317 0.00731 0.98625 D52 2.98785 0.00030 0.00771 0.00114 0.00873 2.99658 D53 -1.18922 0.00027 0.00377 0.00267 0.00636 -1.18286 D54 -0.83495 -0.00011 -0.00865 0.00122 -0.00747 -0.84242 D55 1.17396 -0.00006 -0.00521 -0.00082 -0.00605 1.16791 D56 -3.00312 -0.00009 -0.00915 0.00072 -0.00842 -3.01154 D57 2.27541 0.00057 0.01050 0.00877 0.01825 2.29366 D58 1.24090 0.00077 0.03206 0.02086 0.05102 1.29193 D59 -1.52155 -0.00052 -0.02962 -0.00792 -0.03741 -1.55895 D60 -2.55605 -0.00033 -0.00806 0.00416 -0.00464 -2.56069 D61 -0.03068 0.00012 -0.00287 0.00772 0.00507 -0.02561 D62 1.77960 0.00131 0.02988 0.01361 0.04275 1.82235 D63 -2.02722 0.00056 -0.01911 0.01031 -0.00842 -2.03564 D64 -1.77496 -0.00195 -0.02317 -0.01496 -0.03725 -1.81221 D65 0.03532 -0.00076 0.00959 -0.00908 0.00042 0.03574 D66 2.51169 -0.00151 -0.03941 -0.01238 -0.05075 2.46094 D67 1.98665 -0.00071 0.01299 0.00158 0.01450 2.00115 D68 -2.48626 0.00049 0.04574 0.00746 0.05218 -2.43408 D69 -0.00989 -0.00026 -0.00325 0.00417 0.00100 -0.00889 D70 2.00469 -0.00117 0.01126 -0.01300 -0.00169 2.00300 D71 -2.61885 0.00135 0.04920 0.00630 0.05615 -2.56270 D72 -0.02244 0.00005 0.00684 -0.00817 -0.00147 -0.02390 D73 -0.39995 0.00011 -0.00311 -0.00113 -0.00454 -0.40449 D74 0.38157 -0.00171 -0.03204 -0.01485 -0.04673 0.33484 D75 -0.89613 0.00007 0.00071 0.00151 0.00174 -0.89440 D76 -1.95695 -0.00070 -0.00688 0.00042 -0.00607 -1.96301 D77 0.03813 0.00037 -0.00168 0.00161 -0.00008 0.03805 D78 2.58980 -0.00053 -0.05500 0.00084 -0.05439 2.53541 D79 -0.01632 0.00015 -0.00638 -0.00103 -0.00758 -0.02390 D80 2.14664 0.00022 -0.00680 -0.00033 -0.00744 2.13920 D81 -2.11334 0.00012 -0.00594 -0.00259 -0.00865 -2.12199 D82 -2.17505 -0.00008 -0.00910 -0.00199 -0.01110 -2.18615 D83 -0.01209 0.00000 -0.00952 -0.00129 -0.01096 -0.02305 D84 2.01112 -0.00011 -0.00865 -0.00355 -0.01217 1.99894 D85 2.08321 -0.00007 -0.01041 -0.00097 -0.01142 2.07179 D86 -2.03701 0.00000 -0.01083 -0.00027 -0.01128 -2.04830 D87 -0.01381 -0.00010 -0.00997 -0.00253 -0.01249 -0.02630 D88 0.56701 -0.00024 0.00753 0.00417 0.01216 0.57916 D89 -1.61447 -0.00028 0.00734 0.00313 0.01099 -1.60348 D90 2.60670 -0.00015 0.00796 0.00340 0.01164 2.61834 D91 0.04573 0.00017 -0.00774 0.00895 0.00132 0.04705 D92 2.13444 -0.00063 -0.00838 0.00196 -0.00639 2.12804 D93 -2.05128 0.00070 -0.00739 0.01654 0.00919 -2.04209 D94 -0.05176 -0.00033 0.00572 -0.00640 -0.00074 -0.05249 D95 -2.14071 0.00048 0.00633 0.00007 0.00641 -2.13430 D96 2.04537 -0.00084 0.00401 -0.01361 -0.00962 2.03575 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.063491 0.001800 NO RMS Displacement 0.013846 0.001200 NO Predicted change in Energy=-4.253327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754915 -0.678276 -1.553171 2 6 0 -1.029899 -1.352551 -0.351257 3 6 0 -1.059561 1.357481 -0.321840 4 6 0 -0.761839 0.714637 -1.534456 5 6 0 0.687137 -0.723601 0.871934 6 1 0 0.351120 -1.371572 1.670593 7 6 0 0.677223 0.685524 0.925964 8 1 0 0.358609 1.253826 1.792728 9 1 0 -0.945231 2.438998 -0.267696 10 1 0 -0.893621 -2.432638 -0.316176 11 6 0 -2.121376 0.760477 0.583446 12 1 0 -2.016422 1.153845 1.603063 13 1 0 -3.105068 1.101876 0.233258 14 6 0 -2.091824 -0.798836 0.581262 15 1 0 -1.948253 -1.191600 1.598837 16 1 0 -3.070154 -1.177562 0.256081 17 8 0 1.839540 -1.134813 0.217556 18 8 0 1.831813 1.158042 0.314205 19 6 0 2.549862 0.032916 -0.173937 20 1 0 -0.342530 1.278442 -2.364641 21 1 0 -0.326453 -1.215063 -2.396348 22 1 0 3.558974 0.018665 0.266458 23 1 0 2.618016 0.078458 -1.268255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405297 0.000000 3 C 2.398602 2.710353 0.000000 4 C 1.393055 2.396889 1.404394 0.000000 5 C 2.821827 2.199997 2.967651 3.155752 0.000000 6 H 3.478021 2.448561 3.661631 3.982874 1.081957 7 C 3.171290 2.949458 2.241642 2.850511 1.410196 8 H 4.020945 3.649360 2.548205 3.551941 2.205904 9 H 3.377287 3.793415 1.088891 2.147496 3.737034 10 H 2.151089 1.089216 3.793754 3.377412 2.613658 11 C 2.915880 2.555362 1.517698 2.517131 3.189586 12 H 3.861331 3.327854 2.159237 3.407478 3.371733 13 H 3.447244 3.266833 2.134846 2.960657 4.256888 14 C 2.521441 1.517853 2.555555 2.921596 2.795134 15 H 3.409210 2.161515 3.313093 3.854716 2.773570 16 H 2.980438 2.135912 3.286780 3.480626 3.834396 17 O 3.174129 2.933366 3.860992 3.641041 1.387566 18 O 3.681076 3.864623 2.967216 3.215772 2.271987 19 C 3.650977 3.842609 3.847633 3.644602 2.266254 20 H 2.158075 3.383535 2.166429 1.087613 3.942563 21 H 1.087505 2.167057 3.385116 2.157814 3.456959 22 H 4.733541 4.829033 4.844521 4.732557 3.027376 23 H 3.468499 4.024420 4.007015 3.449494 2.991989 6 7 8 9 10 6 H 0.000000 7 C 2.211891 0.000000 8 H 2.628248 1.084326 0.000000 9 H 4.467431 2.670553 2.711085 0.000000 10 H 2.573420 3.705860 4.427818 4.872151 0.000000 11 C 3.441040 2.820477 2.802870 2.219277 3.537327 12 H 3.462303 2.816648 2.384688 2.509742 4.219836 13 H 4.486548 3.867675 3.801591 2.589159 4.205374 14 C 2.735442 3.160658 3.418434 3.538216 2.215941 15 H 2.307521 3.296888 3.367389 4.203717 2.513901 16 H 3.707236 4.238239 4.475416 4.227191 2.576817 17 O 2.093506 2.272983 3.221789 4.556594 3.072359 18 O 3.229735 1.389460 2.089386 3.113107 4.551742 19 C 3.195206 2.267698 3.187473 4.244255 4.237542 20 H 4.877175 3.495643 4.216150 2.471299 4.274579 21 H 4.125968 3.956937 4.910507 4.273899 2.476143 22 H 3.767583 3.030534 3.754658 5.141128 5.116049 23 H 3.984750 2.991622 3.981963 4.389761 4.420821 11 12 13 14 15 11 C 0.000000 12 H 1.097895 0.000000 13 H 1.098561 1.750491 0.000000 14 C 1.559594 2.205158 2.181852 0.000000 15 H 2.207168 2.346439 2.909134 1.100152 0.000000 16 H 2.182508 2.891396 2.279820 1.098320 1.749815 17 O 4.406229 4.693189 5.426986 3.962422 4.032188 18 O 3.982242 4.058335 4.937864 4.392677 4.632493 19 C 4.787842 5.026446 5.769464 4.775708 4.987504 20 H 3.481924 4.308144 3.796296 4.006676 4.938482 21 H 4.000459 4.946009 4.472553 3.486537 4.311877 22 H 5.737346 5.844671 6.751585 5.718297 5.793921 23 H 5.133788 5.556881 6.004633 5.135460 5.539320 16 17 18 19 20 16 H 0.000000 17 O 4.910031 0.000000 18 O 5.430258 2.294904 0.000000 19 C 5.764959 1.421764 1.421192 0.000000 20 H 4.509996 4.153669 3.452315 3.836203 0.000000 21 H 3.816369 3.395653 4.199624 3.843144 2.493758 22 H 6.736201 2.071076 2.069672 1.101116 4.871494 23 H 6.021334 2.070189 2.070699 1.097383 3.377404 21 22 23 21 H 0.000000 22 H 4.869206 0.000000 23 H 3.408180 1.801200 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 -0.852837 0.718161 1.474856 2 6 0 -1.058307 1.355610 0.239420 3 6 0 -1.071216 -1.354291 0.287194 4 6 0 -0.850948 -0.674727 1.496325 5 6 0 0.733024 0.704247 -0.859144 6 1 0 0.442381 1.326548 -1.695145 7 6 0 0.734154 -0.705884 -0.872618 8 1 0 0.471697 -1.301152 -1.740106 9 1 0 -0.947869 -2.436060 0.271559 10 1 0 -0.926105 2.435204 0.181187 11 6 0 -2.079585 -0.791263 -0.697489 12 1 0 -1.910971 -1.212994 -1.697032 13 1 0 -3.080768 -1.129587 -0.397479 14 6 0 -2.058804 0.767641 -0.738933 15 1 0 -1.856096 1.132036 -1.757000 16 1 0 -3.057086 1.148448 -0.484520 17 8 0 1.841444 1.142440 -0.148700 18 8 0 1.852200 -1.152241 -0.178833 19 6 0 2.533196 -0.008374 0.318761 20 1 0 -0.479538 -1.211389 2.366354 21 1 0 -0.479135 1.282048 2.326352 22 1 0 3.567010 0.000537 -0.060194 23 1 0 2.535267 -0.021959 1.416058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9381545 0.9968148 0.9309720 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.6734010431 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= 1.17D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005140 0.002398 0.000720 Ang= -0.66 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) = -500.492122224 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0095 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 0.001120839 0.000179713 0.000999854 2 6 0.010326066 0.003392842 0.006768900 3 6 0.010022182 -0.003774321 0.006768990 4 6 0.000575474 0.000131539 0.000862780 5 6 -0.012825438 -0.002655476 -0.008377647 6 1 0.002410331 -0.000251832 0.002286516 7 6 -0.010335212 0.002395845 -0.006695577 8 1 -0.000173944 0.000558740 -0.000642798 9 1 0.000066035 -0.000030717 0.000274035 10 1 -0.000451710 -0.000015997 -0.000758333 11 6 -0.000026521 -0.000742574 -0.000066053 12 1 0.000019861 0.000089758 -0.000039736 13 1 0.000067412 0.000138439 0.000071487 14 6 -0.000592471 0.000680282 0.000324746 15 1 0.000190273 0.000234886 -0.001012419 16 1 0.000051568 -0.000070116 0.000061513 17 8 0.000403134 -0.000940195 -0.000119385 18 8 -0.000059088 0.000714027 -0.000270464 19 6 0.000339563 0.000159368 -0.000543111 20 1 -0.000077305 -0.000024748 -0.000037333 21 1 -0.000301539 -0.000052605 -0.000085536 22 1 -0.000485804 -0.000092966 -0.000070418 23 1 -0.000263705 -0.000023893 0.000299988 ------------------------------------------------------------------- Cartesian Forces: Max 0.012825438 RMS 0.003285725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013612020 RMS 0.001353043 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.34D-04 DEPred=-4.25D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.4270D+00 7.8524D-01 Trust test= 1.26D+00 RLast= 2.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00712 0.00745 0.01159 0.01499 0.02000 Eigenvalues --- 0.02149 0.02444 0.02714 0.03216 0.03558 Eigenvalues --- 0.03656 0.03691 0.04084 0.04296 0.04660 Eigenvalues --- 0.05072 0.05356 0.05878 0.06073 0.06439 Eigenvalues --- 0.07018 0.07186 0.07332 0.07772 0.08378 Eigenvalues --- 0.09094 0.09758 0.09967 0.10157 0.11233 Eigenvalues --- 0.11668 0.11832 0.12108 0.13859 0.15289 Eigenvalues --- 0.15592 0.17832 0.18900 0.24022 0.25719 Eigenvalues --- 0.29366 0.29937 0.30498 0.31334 0.31708 Eigenvalues --- 0.32382 0.32567 0.33084 0.33973 0.34769 Eigenvalues --- 0.34870 0.35230 0.35261 0.35280 0.36541 Eigenvalues --- 0.37194 0.41493 0.42643 0.45057 0.45987 Eigenvalues --- 0.481361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.82706346D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63248 -1.00979 0.37731 Iteration 1 RMS(Cart)= 0.00922112 RMS(Int)= 0.00013914 Iteration 2 RMS(Cart)= 0.00010190 RMS(Int)= 0.00010657 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010657 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65563 -0.00099 0.00097 0.00016 0.00115 2.65678 R2 2.63249 -0.00068 -0.00172 0.00043 -0.00132 2.63117 R3 2.05509 -0.00003 -0.00020 0.00009 -0.00011 2.05498 R4 4.15739 -0.00872 0.00000 0.00000 0.00001 4.15740 R5 4.62711 -0.00243 0.03131 0.02155 0.05286 4.67997 R6 2.05832 0.00045 -0.00017 0.00019 -0.00010 2.05822 R7 2.86833 0.00046 -0.00033 0.00109 0.00068 2.86900 R8 2.65392 -0.00085 0.00026 -0.00008 0.00014 2.65406 R9 4.23609 -0.01361 0.00000 0.00000 0.00000 4.23608 R10 2.05771 -0.00001 -0.00001 -0.00004 -0.00005 2.05766 R11 2.86803 -0.00030 -0.00054 0.00026 -0.00027 2.86776 R12 2.05529 -0.00001 -0.00033 0.00020 -0.00013 2.05516 R13 2.04460 0.00134 0.00186 0.00079 0.00269 2.04729 R14 2.66488 0.00032 0.00361 0.00144 0.00500 2.66988 R15 2.62212 0.00027 0.00113 -0.00025 0.00086 2.62298 R16 4.86306 -0.00095 0.04725 0.03134 0.07863 4.94169 R17 4.36058 -0.00048 0.01343 0.01437 0.02784 4.38842 R18 2.04908 -0.00017 0.00059 -0.00037 0.00022 2.04930 R19 2.62570 0.00017 0.00284 -0.00199 0.00081 2.62651 R20 2.07472 0.00000 -0.00008 0.00024 0.00017 2.07489 R21 2.07598 -0.00004 0.00085 -0.00003 0.00082 2.07680 R22 2.94721 -0.00073 -0.00240 -0.00024 -0.00266 2.94455 R23 2.07899 -0.00074 -0.00037 -0.00064 -0.00105 2.07793 R24 2.07552 -0.00004 0.00085 -0.00002 0.00083 2.07635 R25 2.68674 0.00034 0.00472 -0.00204 0.00276 2.68951 R26 2.68566 0.00045 0.00335 -0.00095 0.00247 2.68813 R27 2.08081 -0.00047 -0.00208 -0.00008 -0.00216 2.07865 R28 2.07375 -0.00032 -0.00198 0.00053 -0.00145 2.07231 A1 2.05703 -0.00016 0.00132 0.00095 0.00228 2.05931 A2 2.09831 0.00005 0.00184 -0.00152 0.00021 2.09851 A3 2.10124 0.00014 -0.00042 0.00131 0.00078 2.10203 A4 1.75752 -0.00089 -0.00173 -0.00204 -0.00375 1.75377 A5 2.21378 -0.00032 -0.00449 -0.00401 -0.00851 2.20527 A6 2.07014 -0.00025 -0.00124 -0.00163 -0.00272 2.06742 A7 2.07981 0.00022 0.00032 -0.00056 -0.00021 2.07960 A8 1.73953 0.00102 0.00678 0.00365 0.01044 1.74997 A9 1.67112 0.00026 -0.00134 0.00083 -0.00056 1.67057 A10 1.46070 0.00005 -0.00174 0.00098 -0.00077 1.45993 A11 2.01472 -0.00014 -0.00112 0.00105 -0.00005 2.01467 A12 1.75094 -0.00091 -0.00429 -0.00393 -0.00822 1.74272 A13 2.06612 -0.00012 0.00088 0.00069 0.00167 2.06779 A14 2.07521 0.00042 0.00056 0.00016 0.00080 2.07600 A15 1.76064 0.00019 0.00263 -0.00046 0.00218 1.76282 A16 1.66303 0.00052 0.00095 0.00230 0.00319 1.66623 A17 2.02027 -0.00017 -0.00125 0.00029 -0.00089 2.01938 A18 2.06048 0.00003 0.00020 0.00016 0.00034 2.06082 A19 2.10153 -0.00008 -0.00014 0.00087 0.00069 2.10222 A20 2.09846 0.00005 0.00217 -0.00099 0.00116 2.09962 A21 1.87705 -0.00100 -0.00138 -0.00041 -0.00182 1.87523 A22 1.87682 -0.00084 -0.00026 -0.00380 -0.00398 1.87284 A23 2.17483 -0.00053 -0.00690 -0.00337 -0.01039 2.16444 A24 2.01370 -0.00072 -0.00296 -0.00365 -0.00622 2.00748 A25 1.89657 0.00059 -0.00103 0.00150 0.00044 1.89701 A26 0.94184 0.00038 -0.00538 -0.00495 -0.01029 0.93154 A27 1.39719 -0.00273 -0.01612 -0.01134 -0.02748 1.36971 A28 1.81296 -0.00244 -0.01251 -0.00934 -0.02186 1.79110 A29 1.07716 0.00040 -0.00769 -0.00598 -0.01364 1.06352 A30 1.85840 0.00209 0.00118 0.00090 0.00205 1.86045 A31 1.63103 -0.00057 0.00731 -0.00156 0.00551 1.63654 A32 1.87213 -0.00156 0.00044 -0.00397 -0.00346 1.86867 A33 2.16084 -0.00007 -0.00347 0.00302 -0.00017 2.16067 A34 1.89347 -0.00022 -0.00059 0.00063 0.00014 1.89361 A35 2.00190 0.00022 -0.00360 -0.00061 -0.00331 1.99860 A36 1.92425 0.00008 0.00042 -0.00138 -0.00096 1.92329 A37 1.89028 -0.00002 -0.00118 -0.00042 -0.00159 1.88869 A38 1.95973 -0.00028 0.00112 0.00058 0.00169 1.96142 A39 1.84450 -0.00008 -0.00025 -0.00041 -0.00066 1.84384 A40 1.93662 0.00001 -0.00059 0.00057 -0.00002 1.93660 A41 1.90417 0.00031 0.00036 0.00101 0.00138 1.90555 A42 1.95935 -0.00016 0.00080 0.00048 0.00129 1.96064 A43 1.92486 0.00018 0.00017 -0.00262 -0.00250 1.92237 A44 1.89178 0.00011 -0.00007 0.00052 0.00045 1.89223 A45 1.93705 -0.00027 -0.00070 0.00024 -0.00043 1.93662 A46 1.90530 0.00018 0.00068 0.00062 0.00130 1.90659 A47 1.84106 -0.00002 -0.00097 0.00083 -0.00013 1.84093 A48 1.75854 -0.00048 0.00546 0.00472 0.01018 1.76872 A49 1.87695 -0.00069 0.00280 -0.00447 -0.00173 1.87522 A50 1.87742 -0.00019 0.00220 -0.00342 -0.00134 1.87608 A51 1.87887 0.00048 -0.00361 0.00529 0.00171 1.88057 A52 1.91463 -0.00038 -0.00100 -0.00223 -0.00324 1.91139 A53 1.91740 -0.00004 -0.00146 -0.00063 -0.00212 1.91528 A54 1.91336 -0.00017 -0.00154 0.00016 -0.00139 1.91197 A55 1.91882 -0.00008 -0.00148 0.00056 -0.00095 1.91786 A56 1.92033 0.00019 0.00885 -0.00299 0.00586 1.92618 D1 -1.12293 0.00014 -0.00119 -0.00127 -0.00244 -1.12538 D2 -1.16284 -0.00007 0.00205 0.00050 0.00244 -1.16040 D3 -2.99604 -0.00043 -0.00776 -0.00375 -0.01157 -3.00761 D4 0.67189 -0.00003 -0.00379 -0.00171 -0.00548 0.66641 D5 1.77389 0.00029 0.01066 0.00225 0.01295 1.78684 D6 1.73398 0.00009 0.01391 0.00401 0.01784 1.75182 D7 -0.09922 -0.00027 0.00409 -0.00023 0.00382 -0.09539 D8 -2.71447 0.00013 0.00807 0.00180 0.00992 -2.70455 D9 -0.01400 -0.00001 -0.00084 0.00013 -0.00073 -0.01473 D10 2.90076 0.00000 0.01026 0.00022 0.01045 2.91121 D11 -2.91039 -0.00016 -0.01308 -0.00298 -0.01608 -2.92647 D12 0.00437 -0.00014 -0.00198 -0.00288 -0.00489 -0.00053 D13 1.00625 0.00008 -0.00395 -0.00348 -0.00746 0.99880 D14 -1.03345 0.00033 -0.00193 -0.00307 -0.00501 -1.03845 D15 3.13156 -0.00014 -0.00346 -0.00468 -0.00814 3.12342 D16 1.09186 0.00011 -0.00144 -0.00426 -0.00569 1.08617 D17 -1.10842 -0.00002 -0.00353 -0.00266 -0.00622 -1.11464 D18 3.13506 0.00023 -0.00151 -0.00225 -0.00376 3.13129 D19 2.41498 0.00004 -0.00191 -0.00016 -0.00189 2.41309 D20 0.28582 -0.00018 0.00069 0.00112 0.00183 0.28764 D21 -0.61633 -0.00005 0.00509 0.00133 0.00641 -0.60992 D22 -2.78620 0.00029 0.00530 0.00263 0.00791 -2.77830 D23 1.48958 0.00015 0.00640 0.00276 0.00915 1.49873 D24 1.22769 -0.00088 0.00230 -0.00070 0.00162 1.22931 D25 -0.94218 -0.00054 0.00251 0.00059 0.00311 -0.93907 D26 -2.94958 -0.00068 0.00361 0.00072 0.00436 -2.94522 D27 1.63490 -0.00033 -0.00123 -0.00299 -0.00422 1.63068 D28 -0.53497 0.00001 -0.00102 -0.00169 -0.00273 -0.53770 D29 -2.54237 -0.00012 0.00009 -0.00156 -0.00148 -2.54385 D30 3.03547 0.00037 0.00903 0.00407 0.01311 3.04858 D31 0.86560 0.00071 0.00924 0.00537 0.01460 0.88020 D32 -1.14180 0.00057 0.01034 0.00550 0.01585 -1.12595 D33 1.11729 0.00010 0.00262 0.00184 0.00446 1.12175 D34 -1.79788 0.00010 -0.00811 0.00150 -0.00664 -1.80452 D35 3.01002 -0.00029 0.00338 -0.00092 0.00251 3.01252 D36 0.09485 -0.00029 -0.00734 -0.00127 -0.00860 0.08625 D37 -0.66250 -0.00009 0.00396 0.00145 0.00541 -0.65709 D38 2.70551 -0.00009 -0.00676 0.00110 -0.00570 2.69982 D39 -0.95777 -0.00045 -0.00526 -0.00496 -0.01025 -0.96802 D40 3.11221 -0.00076 -0.00507 -0.00785 -0.01299 3.09922 D41 1.06665 -0.00042 -0.00512 -0.00570 -0.01074 1.05590 D42 -3.08359 -0.00007 -0.00576 -0.00421 -0.00997 -3.09357 D43 0.98639 -0.00038 -0.00557 -0.00711 -0.01272 0.97367 D44 -1.05918 -0.00005 -0.00562 -0.00495 -0.01047 -1.06965 D45 1.14842 -0.00007 -0.00532 -0.00503 -0.01035 1.13807 D46 -1.06478 -0.00038 -0.00512 -0.00792 -0.01309 -1.07787 D47 -3.11034 -0.00005 -0.00517 -0.00577 -0.01085 -3.12119 D48 2.81655 -0.00021 -0.00176 -0.00159 -0.00334 2.81321 D49 -1.45630 -0.00027 -0.00249 -0.00306 -0.00553 -1.46184 D50 0.64744 -0.00008 -0.00212 -0.00172 -0.00383 0.64361 D51 0.98625 0.00044 0.00259 0.00159 0.00417 0.99042 D52 2.99658 0.00038 0.00186 0.00012 0.00197 2.99855 D53 -1.18286 0.00057 0.00223 0.00146 0.00368 -1.17918 D54 -0.84242 0.00000 -0.00062 0.00084 0.00022 -0.84220 D55 1.16791 -0.00007 -0.00135 -0.00063 -0.00197 1.16594 D56 -3.01154 0.00013 -0.00098 0.00071 -0.00026 -3.01180 D57 2.29366 0.00079 0.00656 0.00634 0.01326 2.30692 D58 1.29193 0.00057 0.01704 0.01405 0.03101 1.32294 D59 -1.55895 -0.00001 -0.00959 -0.00174 -0.01106 -1.57001 D60 -2.56069 -0.00023 0.00089 0.00598 0.00669 -2.55399 D61 -0.02561 0.00020 0.00457 0.00437 0.00895 -0.01665 D62 1.82235 0.00105 0.01285 0.00454 0.01766 1.84001 D63 -2.03564 0.00106 0.00375 0.00821 0.01186 -2.02379 D64 -1.81221 -0.00219 -0.01256 -0.00878 -0.02144 -1.83366 D65 0.03574 -0.00133 -0.00428 -0.00861 -0.01274 0.02300 D66 2.46094 -0.00133 -0.01338 -0.00494 -0.01854 2.44239 D67 2.00115 -0.00102 0.00300 0.00046 0.00354 2.00469 D68 -2.43408 -0.00017 0.01128 0.00063 0.01225 -2.42184 D69 -0.00889 -0.00016 0.00218 0.00430 0.00644 -0.00245 D70 2.00300 -0.00138 -0.00642 -0.01036 -0.01677 1.98623 D71 -2.56270 0.00097 0.01215 -0.00023 0.01183 -2.55087 D72 -0.02390 -0.00006 -0.00418 -0.00864 -0.01275 -0.03665 D73 -0.40449 0.00008 -0.00140 -0.00236 -0.00381 -0.40829 D74 0.33484 -0.00163 -0.01434 -0.01156 -0.02570 0.30914 D75 -0.89440 -0.00007 0.00076 -0.00115 -0.00046 -0.89486 D76 -1.96301 -0.00121 -0.00057 0.00243 0.00182 -1.96120 D77 0.03805 0.00031 0.00075 0.00176 0.00251 0.04057 D78 2.53541 0.00021 -0.00828 0.00666 -0.00143 2.53398 D79 -0.02390 0.00009 -0.00176 0.00054 -0.00122 -0.02512 D80 2.13920 0.00000 -0.00148 -0.00235 -0.00386 2.13534 D81 -2.12199 -0.00007 -0.00265 -0.00084 -0.00349 -2.12549 D82 -2.18615 0.00019 -0.00270 0.00149 -0.00119 -2.18734 D83 -0.02305 0.00010 -0.00241 -0.00140 -0.00383 -0.02688 D84 1.99894 0.00003 -0.00359 0.00011 -0.00347 1.99548 D85 2.07179 0.00010 -0.00228 0.00106 -0.00121 2.07058 D86 -2.04830 0.00001 -0.00199 -0.00183 -0.00385 -2.05214 D87 -0.02630 -0.00006 -0.00317 -0.00032 -0.00348 -0.02978 D88 0.57916 -0.00034 0.00411 0.00341 0.00757 0.58673 D89 -1.60348 -0.00007 0.00347 0.00452 0.00803 -1.59545 D90 2.61834 -0.00014 0.00358 0.00318 0.00679 2.62513 D91 0.04705 0.00026 0.00451 0.00981 0.01429 0.06134 D92 2.12804 0.00012 -0.00007 0.01186 0.01179 2.13983 D93 -2.04209 0.00009 0.00933 0.00633 0.01563 -2.02646 D94 -0.05249 -0.00037 -0.00318 -0.00721 -0.01037 -0.06286 D95 -2.13430 -0.00010 0.00105 -0.00773 -0.00669 -2.14099 D96 2.03575 -0.00018 -0.00799 -0.00448 -0.01245 2.02329 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.050634 0.001800 NO RMS Displacement 0.009235 0.001200 NO Predicted change in Energy=-9.843033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741404 -0.673161 -1.549305 2 6 0 -1.025364 -1.352592 -0.351676 3 6 0 -1.060831 1.360201 -0.318333 4 6 0 -0.750781 0.719014 -1.528818 5 6 0 0.685386 -0.723982 0.880478 6 1 0 0.365498 -1.359623 1.697387 7 6 0 0.677067 0.688041 0.927806 8 1 0 0.368345 1.260722 1.795412 9 1 0 -0.951526 2.442050 -0.261041 10 1 0 -0.896656 -2.433805 -0.325352 11 6 0 -2.124844 0.757688 0.580460 12 1 0 -2.025796 1.150415 1.601010 13 1 0 -3.107524 1.098726 0.225751 14 6 0 -2.091752 -0.800143 0.577076 15 1 0 -1.948449 -1.192744 1.594149 16 1 0 -3.068656 -1.182332 0.250185 17 8 0 1.838322 -1.140421 0.229387 18 8 0 1.829210 1.156798 0.307623 19 6 0 2.541418 0.026776 -0.181566 20 1 0 -0.334216 1.285224 -2.358654 21 1 0 -0.317850 -1.208824 -2.395597 22 1 0 3.554122 0.015920 0.247680 23 1 0 2.591430 0.062726 -1.276452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405907 0.000000 3 C 2.398309 2.713229 0.000000 4 C 1.392357 2.398459 1.404467 0.000000 5 C 2.818183 2.200004 2.971571 3.154285 0.000000 6 H 3.498210 2.476531 3.673552 3.996900 1.083378 7 C 3.162437 2.949496 2.241639 2.841603 1.412841 8 H 4.019773 3.658117 2.553499 3.549140 2.208319 9 H 3.377619 3.796442 1.088864 2.148583 3.742500 10 H 2.149891 1.089165 3.797563 3.377850 2.623047 11 C 2.914984 2.555585 1.517556 2.517658 3.191042 12 H 3.859996 3.328496 2.158483 3.406992 3.373876 13 H 3.448032 3.267686 2.133858 2.962589 4.258767 14 C 2.522114 1.518211 2.555709 2.922471 2.794700 15 H 3.407084 2.159600 3.311039 3.852551 2.768781 16 H 2.985551 2.136882 3.289233 3.486045 3.834081 17 O 3.168133 2.929735 3.867583 3.640362 1.388021 18 O 3.661282 3.857500 2.964039 3.196955 2.274606 19 C 3.624575 3.827992 3.843556 3.623928 2.266370 20 H 2.157805 3.385811 2.167141 1.087542 3.945690 21 H 1.087449 2.167685 3.386287 2.157613 3.460378 22 H 4.706967 4.817027 4.839964 4.709828 3.029445 23 H 3.423998 3.992435 3.992549 3.415374 2.984001 6 7 8 9 10 6 H 0.000000 7 C 2.209584 0.000000 8 H 2.622179 1.084442 0.000000 9 H 4.474674 2.672493 2.714147 0.000000 10 H 2.615029 3.713883 4.443804 4.876587 0.000000 11 C 3.454321 2.824218 2.818713 2.218530 3.537594 12 H 3.468121 2.823555 2.404552 2.507910 4.222849 13 H 4.502341 3.871004 3.817295 2.586467 4.203621 14 C 2.757933 3.162920 3.432723 3.537566 2.216186 15 H 2.322253 3.297681 3.380464 4.200870 2.516145 16 H 3.730849 4.241215 4.491015 4.228443 2.571966 17 O 2.091001 2.275869 3.221608 4.567042 3.075822 18 O 3.225876 1.389890 2.087689 3.115725 4.552300 19 C 3.191739 2.267991 3.186427 4.247414 4.230306 20 H 4.892472 3.490005 4.213129 2.473721 4.275726 21 H 4.152376 3.953854 4.912645 4.276301 2.474168 22 H 3.763123 3.031792 3.754222 5.142545 5.112626 23 H 3.977634 2.985726 3.976639 4.386888 4.393632 11 12 13 14 15 11 C 0.000000 12 H 1.097983 0.000000 13 H 1.098993 1.750470 0.000000 14 C 1.558187 2.203966 2.181955 0.000000 15 H 2.205191 2.344445 2.909777 1.099594 0.000000 16 H 2.182554 2.890328 2.281520 1.098757 1.749631 17 O 4.408260 4.696881 5.429106 3.960071 4.025537 18 O 3.983500 4.066198 4.937754 4.390464 4.631005 19 C 4.784237 5.029870 5.764159 4.767138 4.979890 20 H 3.481815 4.307964 3.795414 4.007020 4.936671 21 H 3.998664 4.945296 4.469735 3.485762 4.310126 22 H 5.736865 5.852698 6.749109 5.714050 5.792421 23 H 5.116086 5.548120 5.983978 5.110021 5.516073 16 17 18 19 20 16 H 0.000000 17 O 4.907201 0.000000 18 O 5.428068 2.298570 0.000000 19 C 5.755109 1.423227 1.422497 0.000000 20 H 4.513539 4.159523 3.435976 3.820036 0.000000 21 H 3.816778 3.397690 4.184905 3.821525 2.494375 22 H 6.730305 2.069162 2.068941 1.099973 4.850080 23 H 5.993110 2.069369 2.070572 1.096617 3.350383 21 22 23 21 H 0.000000 22 H 4.845522 0.000000 23 H 3.366487 1.803315 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 -0.836163 0.696344 1.482685 2 6 0 -1.050728 1.354874 0.259217 3 6 0 -1.075887 -1.358221 0.268939 4 6 0 -0.840065 -0.696006 1.484827 5 6 0 0.731935 0.713018 -0.858885 6 1 0 0.459079 1.333869 -1.703752 7 6 0 0.730739 -0.699614 -0.883140 8 1 0 0.475716 -1.287699 -1.757859 9 1 0 -0.960083 -2.440416 0.236212 10 1 0 -0.923983 2.436019 0.222587 11 6 0 -2.086605 -0.774834 -0.701156 12 1 0 -1.926062 -1.183859 -1.707383 13 1 0 -3.087533 -1.113958 -0.399619 14 6 0 -2.058521 0.782964 -0.721720 15 1 0 -1.856400 1.159389 -1.734912 16 1 0 -3.054238 1.166530 -0.459630 17 8 0 1.842990 1.144729 -0.147700 18 8 0 1.845532 -1.153483 -0.188135 19 6 0 2.524055 -0.012724 0.323501 20 1 0 -0.471680 -1.246836 2.347165 21 1 0 -0.465134 1.247528 2.343543 22 1 0 3.560376 -0.004837 -0.045165 23 1 0 2.509211 -0.030494 1.419874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9366897 0.9994932 0.9328064 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7976568443 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= 1.17D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006067 -0.001019 0.001093 Ang= -0.72 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) = -500.492306810 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0096 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 0.000255051 0.000119802 0.000327198 2 6 0.010907934 0.004090603 0.007597389 3 6 0.011048880 -0.004283543 0.007670888 4 6 -0.000072824 -0.000087843 0.000337368 5 6 -0.012837521 -0.002306942 -0.007800825 6 1 0.001471056 -0.000166684 0.001110963 7 6 -0.010198540 0.002236953 -0.007201445 8 1 -0.000457797 0.000319024 -0.000580405 9 1 0.000135261 -0.000042315 0.000130069 10 1 -0.000134615 0.000025477 -0.000356910 11 6 -0.000329235 -0.000127136 -0.000060142 12 1 0.000018313 0.000057277 -0.000089487 13 1 0.000174852 -0.000030781 0.000163348 14 6 -0.000816016 0.000004892 0.000171184 15 1 0.000063929 0.000141340 -0.000710815 16 1 0.000225821 0.000097672 0.000046947 17 8 0.000530324 0.000571869 -0.000195014 18 8 -0.000085624 -0.000584549 -0.000295983 19 6 -0.000478888 -0.000184892 -0.000018046 20 1 0.000136245 0.000006380 0.000049054 21 1 0.000074279 -0.000035707 0.000042182 22 1 0.000136555 0.000043501 -0.000328497 23 1 0.000232559 0.000135604 -0.000009021 ------------------------------------------------------------------- Cartesian Forces: Max 0.012837521 RMS 0.003388366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013915616 RMS 0.001365537 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.85D-04 DEPred=-9.84D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.4270D+00 4.3699D-01 Trust test= 1.88D+00 RLast= 1.46D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00525 0.00723 0.01157 0.01518 0.01994 Eigenvalues --- 0.02145 0.02480 0.02708 0.03074 0.03255 Eigenvalues --- 0.03626 0.03695 0.03849 0.04217 0.04458 Eigenvalues --- 0.05076 0.05284 0.05981 0.06090 0.06289 Eigenvalues --- 0.06985 0.07201 0.07316 0.07836 0.08394 Eigenvalues --- 0.09085 0.09896 0.09994 0.10118 0.10968 Eigenvalues --- 0.11694 0.11861 0.12155 0.13727 0.15345 Eigenvalues --- 0.15650 0.17821 0.19032 0.24395 0.25890 Eigenvalues --- 0.29317 0.29903 0.30496 0.31222 0.31646 Eigenvalues --- 0.32383 0.32633 0.33100 0.33971 0.34833 Eigenvalues --- 0.34990 0.35233 0.35257 0.35324 0.36543 Eigenvalues --- 0.37202 0.41484 0.42734 0.45089 0.47854 Eigenvalues --- 0.486781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.41845444D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68198 -0.56184 -0.38261 0.26248 Iteration 1 RMS(Cart)= 0.01241883 RMS(Int)= 0.00016364 Iteration 2 RMS(Cart)= 0.00014066 RMS(Int)= 0.00012599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012599 Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00001308 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00001658 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00001800 Iteration 5 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001889 Iteration 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65678 -0.00082 -0.00113 0.00088 -0.00021 2.65657 R2 2.63117 -0.00100 -0.00022 -0.00074 -0.00100 2.63018 R3 2.05498 0.00001 -0.00016 0.00017 0.00001 2.05499 R4 4.15740 -0.00871 0.00001 0.00000 0.00000 4.15741 R5 4.67997 -0.00287 0.03028 0.01590 0.04611 4.72607 R6 2.05822 0.00054 -0.00001 -0.00002 -0.00012 2.05810 R7 2.86900 0.00047 0.00047 0.00056 0.00100 2.87000 R8 2.65406 -0.00061 -0.00188 0.00086 -0.00109 2.65297 R9 4.23608 -0.01392 0.00000 0.00000 0.00000 4.23608 R10 2.05766 -0.00002 -0.00005 -0.00007 -0.00011 2.05754 R11 2.86776 -0.00014 -0.00030 0.00057 0.00025 2.86801 R12 2.05516 0.00002 -0.00018 0.00017 -0.00001 2.05515 R13 2.04729 0.00130 0.00158 0.00046 0.00208 2.04937 R14 2.66988 -0.00070 -0.00002 -0.00123 -0.00129 2.66859 R15 2.62298 0.00042 0.00176 0.00123 0.00295 2.62593 R16 4.94169 -0.00129 0.04355 0.02060 0.06406 5.00575 R17 4.38842 -0.00066 0.01695 0.01550 0.03246 4.42088 R18 2.04930 -0.00017 -0.00039 -0.00018 -0.00057 2.04873 R19 2.62651 0.00007 0.00151 -0.00075 0.00073 2.62725 R20 2.07489 -0.00006 -0.00006 0.00008 0.00003 2.07491 R21 2.07680 -0.00022 0.00019 -0.00026 -0.00007 2.07673 R22 2.94455 -0.00054 -0.00267 0.00056 -0.00213 2.94241 R23 2.07793 -0.00069 -0.00098 -0.00058 -0.00160 2.07633 R24 2.07635 -0.00025 0.00019 -0.00039 -0.00021 2.07614 R25 2.68951 -0.00027 0.00231 -0.00180 0.00059 2.69010 R26 2.68813 -0.00018 0.00187 -0.00179 0.00017 2.68830 R27 2.07865 0.00000 -0.00239 0.00143 -0.00096 2.07769 R28 2.07231 0.00002 -0.00187 0.00146 -0.00041 2.07190 A1 2.05931 -0.00028 0.00188 -0.00061 0.00129 2.06060 A2 2.09851 0.00008 0.00071 -0.00101 -0.00037 2.09814 A3 2.10203 0.00017 -0.00013 0.00089 0.00072 2.10275 A4 1.75377 -0.00080 -0.00490 0.00069 -0.00420 1.74957 A5 2.20527 -0.00024 -0.00798 -0.00087 -0.00875 2.19652 A6 2.06742 -0.00036 -0.00122 -0.00177 -0.00281 2.06461 A7 2.07960 0.00037 0.00122 -0.00054 0.00066 2.08026 A8 1.74997 0.00100 0.00596 0.00095 0.00694 1.75691 A9 1.67057 0.00026 -0.00117 0.00220 0.00104 1.67161 A10 1.45993 0.00000 -0.00023 0.00180 0.00158 1.46151 A11 2.01467 -0.00021 -0.00006 0.00038 0.00036 2.01503 A12 1.74272 -0.00075 -0.00819 -0.00020 -0.00844 1.73428 A13 2.06779 -0.00022 0.00226 -0.00099 0.00131 2.06910 A14 2.07600 0.00042 0.00215 -0.00040 0.00183 2.07784 A15 1.76282 0.00014 -0.00035 -0.00084 -0.00115 1.76167 A16 1.66623 0.00058 0.00148 0.00277 0.00419 1.67041 A17 2.01938 -0.00017 -0.00087 0.00055 -0.00027 2.01911 A18 2.06082 -0.00001 0.00035 -0.00037 -0.00006 2.06075 A19 2.10222 -0.00003 -0.00035 0.00053 0.00020 2.10242 A20 2.09962 -0.00001 0.00130 -0.00107 0.00028 2.09990 A21 1.87523 -0.00087 -0.00084 0.00014 -0.00084 1.87438 A22 1.87284 -0.00068 -0.00632 -0.00085 -0.00707 1.86576 A23 2.16444 -0.00048 -0.00229 -0.00339 -0.00571 2.15873 A24 2.00748 -0.00047 -0.00571 0.00016 -0.00487 2.00261 A25 1.89701 0.00026 0.00016 -0.00230 -0.00217 1.89484 A26 0.93154 0.00051 -0.00598 -0.00415 -0.01008 0.92146 A27 1.36971 -0.00252 -0.01491 -0.00867 -0.02359 1.34612 A28 1.79110 -0.00212 -0.01435 -0.00637 -0.02059 1.77051 A29 1.06352 0.00051 -0.00769 -0.00501 -0.01264 1.05088 A30 1.86045 0.00211 0.00187 -0.00034 0.00156 1.86201 A31 1.63654 -0.00068 -0.00320 0.00004 -0.00346 1.63308 A32 1.86867 -0.00137 -0.00608 -0.00127 -0.00730 1.86137 A33 2.16067 -0.00013 0.00563 -0.00087 0.00514 2.16581 A34 1.89361 -0.00038 0.00078 0.00002 0.00087 1.89448 A35 1.99860 0.00040 -0.00277 0.00193 0.00009 1.99869 A36 1.92329 0.00013 -0.00122 -0.00008 -0.00129 1.92200 A37 1.88869 0.00008 -0.00079 0.00055 -0.00025 1.88845 A38 1.96142 -0.00039 0.00133 -0.00049 0.00083 1.96224 A39 1.84384 -0.00009 -0.00114 0.00013 -0.00102 1.84282 A40 1.93660 -0.00003 0.00017 0.00025 0.00042 1.93702 A41 1.90555 0.00033 0.00150 -0.00031 0.00120 1.90675 A42 1.96064 -0.00033 0.00101 -0.00070 0.00030 1.96094 A43 1.92237 0.00033 -0.00143 -0.00199 -0.00349 1.91888 A44 1.89223 0.00012 0.00021 0.00068 0.00092 1.89315 A45 1.93662 -0.00034 -0.00069 0.00026 -0.00036 1.93627 A46 1.90659 0.00032 0.00136 0.00022 0.00154 1.90813 A47 1.84093 -0.00007 -0.00049 0.00171 0.00122 1.84215 A48 1.76872 -0.00070 0.00580 0.00246 0.00827 1.77699 A49 1.87522 -0.00005 -0.00075 0.00235 0.00141 1.87662 A50 1.87608 0.00046 -0.00082 0.00184 0.00084 1.87692 A51 1.88057 -0.00031 -0.00004 -0.00244 -0.00249 1.87809 A52 1.91139 0.00005 -0.00215 0.00232 0.00019 1.91158 A53 1.91528 0.00040 -0.00115 0.00300 0.00183 1.91711 A54 1.91197 0.00006 -0.00098 0.00115 0.00019 1.91216 A55 1.91786 0.00010 -0.00087 0.00053 -0.00037 1.91750 A56 1.92618 -0.00030 0.00506 -0.00449 0.00058 1.92676 D1 -1.12538 0.00031 -0.00310 -0.00017 -0.00329 -1.12867 D2 -1.16040 0.00010 -0.00173 0.00124 -0.00062 -1.16102 D3 -3.00761 -0.00024 -0.00669 -0.00109 -0.00791 -3.01552 D4 0.66641 0.00024 -0.00715 0.00270 -0.00443 0.66199 D5 1.78684 0.00019 0.00842 -0.00355 0.00488 1.79172 D6 1.75182 -0.00002 0.00978 -0.00214 0.00756 1.75938 D7 -0.09539 -0.00036 0.00482 -0.00447 0.00026 -0.09513 D8 -2.70455 0.00012 0.00437 -0.00068 0.00375 -2.70081 D9 -0.01473 0.00004 0.00039 0.00072 0.00107 -0.01366 D10 2.91121 -0.00021 0.00751 -0.00417 0.00329 2.91451 D11 -2.92647 0.00018 -0.01129 0.00437 -0.00698 -2.93345 D12 -0.00053 -0.00007 -0.00417 -0.00052 -0.00475 -0.00528 D13 0.99880 0.00009 -0.00574 -0.00225 -0.00798 0.99081 D14 -1.03845 0.00058 -0.00226 0.00080 -0.00147 -1.03993 D15 3.12342 -0.00023 -0.00649 -0.00360 -0.01009 3.11333 D16 1.08617 0.00025 -0.00301 -0.00055 -0.00358 1.08259 D17 -1.11464 -0.00018 -0.00557 -0.00245 -0.00800 -1.12264 D18 3.13129 0.00030 -0.00208 0.00060 -0.00149 3.12981 D19 2.41309 0.00021 -0.00037 0.00158 0.00132 2.41442 D20 0.28764 -0.00018 0.00092 0.00113 0.00204 0.28969 D21 -0.60992 -0.00030 0.00651 -0.00386 0.00264 -0.60728 D22 -2.77830 0.00013 0.00775 -0.00220 0.00548 -2.77282 D23 1.49873 -0.00003 0.00898 -0.00356 0.00538 1.50412 D24 1.22931 -0.00099 0.00034 -0.00185 -0.00149 1.22782 D25 -0.93907 -0.00056 0.00158 -0.00020 0.00135 -0.93772 D26 -2.94522 -0.00072 0.00281 -0.00155 0.00125 -2.94397 D27 1.63068 -0.00048 -0.00268 -0.00393 -0.00653 1.62414 D28 -0.53770 -0.00004 -0.00144 -0.00228 -0.00370 -0.54139 D29 -2.54385 -0.00020 -0.00021 -0.00364 -0.00379 -2.54765 D30 3.04858 0.00022 0.00646 0.00045 0.00698 3.05556 D31 0.88020 0.00065 0.00770 0.00210 0.00981 0.89002 D32 -1.12595 0.00050 0.00893 0.00074 0.00972 -1.11623 D33 1.12175 -0.00002 0.00374 0.00028 0.00398 1.12574 D34 -1.80452 0.00024 -0.00312 0.00496 0.00177 -1.80275 D35 3.01252 -0.00039 -0.00101 -0.00122 -0.00221 3.01031 D36 0.08625 -0.00014 -0.00787 0.00346 -0.00443 0.08182 D37 -0.65709 -0.00038 0.00632 -0.00275 0.00359 -0.65350 D38 2.69982 -0.00013 -0.00054 0.00193 0.00138 2.70120 D39 -0.96802 -0.00043 -0.00919 -0.00321 -0.01240 -0.98041 D40 3.09922 -0.00066 -0.01479 -0.00217 -0.01700 3.08223 D41 1.05590 -0.00051 -0.01024 -0.00396 -0.01415 1.04176 D42 -3.09357 0.00001 -0.00881 -0.00180 -0.01063 -3.10419 D43 0.97367 -0.00021 -0.01441 -0.00077 -0.01523 0.95845 D44 -1.06965 -0.00007 -0.00987 -0.00256 -0.01238 -1.08203 D45 1.13807 -0.00001 -0.00831 -0.00295 -0.01124 1.12684 D46 -1.07787 -0.00023 -0.01391 -0.00191 -0.01584 -1.09371 D47 -3.12119 -0.00008 -0.00937 -0.00370 -0.01299 -3.13418 D48 2.81321 -0.00005 -0.00589 0.00113 -0.00478 2.80843 D49 -1.46184 -0.00004 -0.00835 0.00155 -0.00682 -1.46865 D50 0.64361 0.00017 -0.00617 0.00123 -0.00496 0.63865 D51 0.99042 0.00037 0.00231 -0.00019 0.00214 0.99256 D52 2.99855 0.00038 -0.00015 0.00023 0.00010 2.99866 D53 -1.17918 0.00059 0.00203 -0.00009 0.00196 -1.17722 D54 -0.84220 -0.00006 0.00211 -0.00081 0.00131 -0.84089 D55 1.16594 -0.00005 -0.00035 -0.00039 -0.00073 1.16521 D56 -3.01180 0.00016 0.00183 -0.00071 0.00113 -3.01068 D57 2.30692 0.00086 0.00776 0.00554 0.01390 2.32082 D58 1.32294 0.00049 0.01669 0.01205 0.02898 1.35192 D59 -1.57001 -0.00006 -0.00225 -0.00342 -0.00544 -1.57546 D60 -2.55399 -0.00043 0.00667 0.00308 0.00964 -2.54436 D61 -0.01665 0.00022 0.00766 0.00309 0.01074 -0.00591 D62 1.84001 0.00092 0.00731 0.00243 0.01006 1.85007 D63 -2.02379 0.00093 0.01339 0.00473 0.01800 -2.00579 D64 -1.83366 -0.00201 -0.01145 -0.00660 -0.01828 -1.85194 D65 0.02300 -0.00130 -0.01180 -0.00725 -0.01897 0.00404 D66 2.44239 -0.00130 -0.00572 -0.00496 -0.01102 2.43137 D67 2.00469 -0.00090 -0.00013 0.00098 0.00091 2.00560 D68 -2.42184 -0.00020 -0.00049 0.00032 0.00023 -2.42161 D69 -0.00245 -0.00019 0.00559 0.00262 0.00817 0.00572 D70 1.98623 -0.00128 -0.01536 -0.00814 -0.02354 1.96269 D71 -2.55087 0.00099 -0.00144 0.00160 0.00002 -2.55085 D72 -0.03665 -0.00004 -0.01113 -0.00668 -0.01776 -0.05441 D73 -0.40829 0.00011 -0.00211 -0.00216 -0.00429 -0.41259 D74 0.30914 -0.00149 -0.01255 -0.01032 -0.02269 0.28645 D75 -0.89486 -0.00006 -0.00034 -0.00172 -0.00208 -0.89693 D76 -1.96120 -0.00122 0.00278 0.00355 0.00625 -1.95495 D77 0.04057 0.00034 0.00226 0.00252 0.00478 0.04535 D78 2.53398 0.00015 0.01066 0.00338 0.01416 2.54814 D79 -0.02512 0.00007 0.00037 0.00179 0.00219 -0.02293 D80 2.13534 0.00000 -0.00128 -0.00114 -0.00241 2.13293 D81 -2.12549 -0.00009 -0.00146 0.00123 -0.00021 -2.12570 D82 -2.18734 0.00020 0.00086 0.00207 0.00295 -2.18439 D83 -0.02688 0.00014 -0.00079 -0.00085 -0.00165 -0.02853 D84 1.99548 0.00004 -0.00097 0.00151 0.00055 1.99603 D85 2.07058 0.00014 0.00125 0.00196 0.00323 2.07381 D86 -2.05214 0.00007 -0.00040 -0.00096 -0.00137 -2.05351 D87 -0.02978 -0.00002 -0.00058 0.00140 0.00083 -0.02896 D88 0.58673 -0.00036 0.00414 0.00291 0.00702 0.59375 D89 -1.59545 0.00007 0.00437 0.00507 0.00940 -1.58605 D90 2.62513 -0.00009 0.00340 0.00367 0.00704 2.63217 D91 0.06134 0.00023 0.01246 0.00812 0.02054 0.08187 D92 2.13983 0.00015 0.01004 0.00940 0.01942 2.15926 D93 -2.02646 0.00006 0.01421 0.00722 0.02142 -2.00504 D94 -0.06286 -0.00037 -0.00905 -0.00650 -0.01551 -0.07837 D95 -2.14099 -0.00028 -0.00588 -0.00852 -0.01440 -2.15538 D96 2.02329 -0.00001 -0.01097 -0.00404 -0.01500 2.00829 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.071818 0.001800 NO RMS Displacement 0.012448 0.001200 NO Predicted change in Energy=-7.145597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723937 -0.668600 -1.542662 2 6 0 -1.019989 -1.351847 -0.350275 3 6 0 -1.060664 1.361488 -0.312827 4 6 0 -0.736616 0.722994 -1.520397 5 6 0 0.681851 -0.722802 0.893937 6 1 0 0.375761 -1.348769 1.724941 7 6 0 0.677025 0.688800 0.933318 8 1 0 0.371769 1.271641 1.794989 9 1 0 -0.952850 2.443167 -0.250846 10 1 0 -0.895121 -2.433586 -0.330504 11 6 0 -2.129120 0.754760 0.578048 12 1 0 -2.035709 1.145690 1.599834 13 1 0 -3.109959 1.096960 0.219495 14 6 0 -2.094616 -0.801901 0.571303 15 1 0 -1.954614 -1.195978 1.587347 16 1 0 -3.068632 -1.185761 0.238181 17 8 0 1.835329 -1.143316 0.243093 18 8 0 1.824516 1.152755 0.300163 19 6 0 2.528332 0.020211 -0.195559 20 1 0 -0.314529 1.291450 -2.345891 21 1 0 -0.296330 -1.202847 -2.387816 22 1 0 3.549826 0.014694 0.211072 23 1 0 2.553426 0.047472 -1.291334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405795 0.000000 3 C 2.397319 2.713898 0.000000 4 C 1.391830 2.398844 1.403890 0.000000 5 C 2.813574 2.200005 2.972693 3.151410 0.000000 6 H 3.514142 2.500929 3.682567 4.007718 1.084479 7 C 3.152096 2.948170 2.241639 2.832007 1.412159 8 H 4.013106 3.663582 2.550063 3.538547 2.210395 9 H 3.377023 3.796910 1.088805 2.148840 3.742478 10 H 2.147977 1.089102 3.798724 3.377124 2.629236 11 C 2.915117 2.555337 1.517688 2.518640 3.191322 12 H 3.858455 3.327507 2.157673 3.406194 3.372638 13 H 3.451884 3.269445 2.133764 2.966451 4.259605 14 C 2.522970 1.518739 2.555581 2.923128 2.796269 15 H 3.404357 2.156895 3.309145 3.850201 2.766887 16 H 2.989390 2.137944 3.289988 3.489160 3.835424 17 O 3.156599 2.923766 3.869090 3.634269 1.389583 18 O 3.634275 3.845427 2.956956 3.171519 2.275074 19 C 3.586977 3.807501 3.833232 3.592908 2.269044 20 H 2.157450 3.386322 2.166789 1.087539 3.942902 21 H 1.087452 2.167362 3.386089 2.157575 3.457917 22 H 4.669852 4.802681 4.831660 4.676885 3.038994 23 H 3.364080 3.951326 3.968092 3.366478 2.978510 6 7 8 9 10 6 H 0.000000 7 C 2.206607 0.000000 8 H 2.621348 1.084141 0.000000 9 H 4.477468 2.671430 2.704169 0.000000 10 H 2.648929 3.717282 4.455495 4.877745 0.000000 11 C 3.466212 2.829314 2.828879 2.218422 3.537481 12 H 3.471767 2.830533 2.418657 2.506202 4.223549 13 H 4.516437 3.875227 3.825588 2.585848 4.203899 14 C 2.780774 3.167844 3.446743 3.536952 2.216854 15 H 2.339428 3.302373 3.397693 4.198317 2.516416 16 H 3.755113 4.245838 4.505423 4.229043 2.569946 17 O 2.090078 2.274803 3.222174 4.569549 3.073949 18 O 3.222810 1.390279 2.087849 3.111678 4.544888 19 C 3.193116 2.269077 3.190473 4.241745 4.214186 20 H 4.900911 3.478444 4.197414 2.474494 4.274899 21 H 4.169865 3.944068 4.905640 4.276807 2.470992 22 H 3.771673 3.037934 3.766796 5.136627 5.103423 23 H 3.973616 2.980144 3.972858 4.372178 4.355607 11 12 13 14 15 11 C 0.000000 12 H 1.097997 0.000000 13 H 1.098957 1.749778 0.000000 14 C 1.557058 2.203283 2.181826 0.000000 15 H 2.203297 2.343105 2.909194 1.098746 0.000000 16 H 2.182616 2.890794 2.283172 1.098648 1.749683 17 O 4.408145 4.697364 5.429113 3.958377 4.021624 18 O 3.983323 4.073148 4.935449 4.387914 4.631977 19 C 4.778064 5.031959 5.755170 4.757688 4.975407 20 H 3.482844 4.307256 3.799139 4.007599 4.934323 21 H 3.998462 4.943927 4.472549 3.485825 4.307189 22 H 5.738710 5.865664 6.747155 5.714570 5.801613 23 H 5.091275 5.533994 5.954658 5.078892 5.491392 16 17 18 19 20 16 H 0.000000 17 O 4.904147 0.000000 18 O 5.423596 2.296805 0.000000 19 C 5.741821 1.423540 1.422586 0.000000 20 H 4.516535 4.153650 3.405341 3.784420 0.000000 21 H 3.818614 3.386620 4.155969 3.778965 2.494716 22 H 6.726501 2.069181 2.068771 1.099467 4.806391 23 H 5.955486 2.070773 2.070223 1.096401 3.299202 21 22 23 21 H 0.000000 22 H 4.798909 0.000000 23 H 3.299496 1.803083 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 -0.812200 0.674226 1.490172 2 6 0 -1.041661 1.352517 0.280408 3 6 0 -1.077804 -1.360985 0.251420 4 6 0 -0.822397 -0.717457 1.472709 5 6 0 0.727687 0.720510 -0.864143 6 1 0 0.468030 1.342913 -1.713430 7 6 0 0.726306 -0.691239 -0.898177 8 1 0 0.470256 -1.277752 -1.773278 9 1 0 -0.965745 -2.442779 0.199827 10 1 0 -0.916828 2.434307 0.263399 11 6 0 -2.095264 -0.758887 -0.700225 12 1 0 -1.944480 -1.153677 -1.713636 13 1 0 -3.094330 -1.100766 -0.395772 14 6 0 -2.062552 0.797825 -0.697685 15 1 0 -1.866258 1.188110 -1.705846 16 1 0 -3.054019 1.181910 -0.421099 17 8 0 1.842568 1.144807 -0.151436 18 8 0 1.836973 -1.151478 -0.199985 19 6 0 2.510956 -0.016251 0.329881 20 1 0 -0.446667 -1.282244 2.322758 21 1 0 -0.433024 1.212215 2.355820 22 1 0 3.553598 -0.011195 -0.018973 23 1 0 2.474716 -0.039232 1.425442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376464 1.0035058 0.9363182 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2704819535 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= 1.16D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006095 -0.002080 0.000939 Ang= -0.75 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) = -500.492403872 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0096 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 -0.000430199 -0.000249890 -0.000251246 2 6 0.010802366 0.004280297 0.008038188 3 6 0.011202542 -0.004396791 0.008152646 4 6 -0.000341136 0.000031708 -0.000076849 5 6 -0.011545463 -0.002914318 -0.007801190 6 1 0.000748469 -0.000137184 0.000097678 7 6 -0.009986199 0.003486269 -0.007932314 8 1 -0.000283867 0.000112437 -0.000289484 9 1 0.000090104 -0.000002543 -0.000004572 10 1 0.000074137 0.000020627 0.000026029 11 6 -0.000201837 0.000356159 -0.000075885 12 1 0.000028338 0.000006906 -0.000040112 13 1 0.000104840 -0.000075318 0.000090103 14 6 -0.000369063 -0.000391639 -0.000064366 15 1 -0.000175408 -0.000009089 -0.000227375 16 1 0.000163967 0.000124639 -0.000029271 17 8 0.000753741 0.000411915 -0.000283167 18 8 -0.000190911 -0.000299315 0.000159725 19 6 -0.001422872 -0.000431526 0.000735831 20 1 0.000168023 0.000024622 0.000068893 21 1 0.000262765 0.000010992 0.000104015 22 1 0.000272828 -0.000001925 -0.000231475 23 1 0.000274835 0.000042967 -0.000165802 ------------------------------------------------------------------- Cartesian Forces: Max 0.011545463 RMS 0.003392812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013609511 RMS 0.001318832 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.71D-05 DEPred=-7.15D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4270D+00 4.0553D-01 Trust test= 1.36D+00 RLast= 1.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00475 0.00741 0.01116 0.01482 0.02035 Eigenvalues --- 0.02138 0.02429 0.02682 0.02722 0.03241 Eigenvalues --- 0.03622 0.03690 0.03837 0.04200 0.04392 Eigenvalues --- 0.05102 0.05344 0.05981 0.06109 0.06275 Eigenvalues --- 0.06974 0.07269 0.07312 0.07917 0.08408 Eigenvalues --- 0.09086 0.09811 0.09961 0.10199 0.10756 Eigenvalues --- 0.11672 0.11833 0.12159 0.13707 0.15380 Eigenvalues --- 0.15651 0.17826 0.19131 0.24374 0.25863 Eigenvalues --- 0.29325 0.29935 0.30503 0.31459 0.31950 Eigenvalues --- 0.32383 0.32586 0.33097 0.33970 0.34835 Eigenvalues --- 0.35031 0.35229 0.35254 0.35319 0.36601 Eigenvalues --- 0.37164 0.41434 0.43399 0.45062 0.45196 Eigenvalues --- 0.481201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.68284019D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58968 -0.62046 -0.32684 0.60575 -0.24814 Iteration 1 RMS(Cart)= 0.00608942 RMS(Int)= 0.00008235 Iteration 2 RMS(Cart)= 0.00003201 RMS(Int)= 0.00007855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007855 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65657 -0.00050 -0.00032 -0.00011 -0.00046 2.65611 R2 2.63018 -0.00071 0.00024 0.00020 0.00045 2.63063 R3 2.05499 0.00002 0.00013 -0.00006 0.00007 2.05506 R4 4.15741 -0.00841 0.00000 0.00000 -0.00001 4.15739 R5 4.72607 -0.00307 0.00999 0.00357 0.01357 4.73964 R6 2.05810 0.00065 0.00001 0.00002 0.00009 2.05819 R7 2.87000 0.00034 0.00074 -0.00054 0.00022 2.87022 R8 2.65297 -0.00025 -0.00043 0.00003 -0.00036 2.65261 R9 4.23608 -0.01361 0.00000 0.00000 0.00000 4.23609 R10 2.05754 0.00001 -0.00006 0.00008 0.00002 2.05756 R11 2.86801 -0.00021 0.00046 -0.00047 0.00000 2.86801 R12 2.05515 0.00003 0.00019 -0.00008 0.00011 2.05526 R13 2.04937 0.00113 0.00020 -0.00011 0.00008 2.04945 R14 2.66859 0.00016 -0.00220 -0.00057 -0.00274 2.66585 R15 2.62593 0.00006 0.00090 0.00089 0.00179 2.62772 R16 5.00575 -0.00154 0.01212 0.00127 0.01337 5.01913 R17 4.42088 -0.00080 0.01152 0.00939 0.02090 4.44178 R18 2.04873 -0.00009 -0.00056 -0.00007 -0.00062 2.04811 R19 2.62725 -0.00054 -0.00127 -0.00044 -0.00168 2.62557 R20 2.07491 -0.00003 0.00008 -0.00006 0.00003 2.07494 R21 2.07673 -0.00015 -0.00045 0.00002 -0.00043 2.07630 R22 2.94241 -0.00024 0.00026 0.00042 0.00070 2.94311 R23 2.07633 -0.00043 -0.00067 0.00000 -0.00065 2.07568 R24 2.07614 -0.00018 -0.00053 -0.00010 -0.00062 2.07552 R25 2.69010 -0.00070 -0.00232 -0.00048 -0.00287 2.68723 R26 2.68830 -0.00011 -0.00179 0.00076 -0.00107 2.68723 R27 2.07769 0.00017 0.00078 -0.00009 0.00069 2.07838 R28 2.07190 0.00017 0.00101 -0.00011 0.00090 2.07280 A1 2.06060 -0.00034 -0.00007 -0.00069 -0.00076 2.05984 A2 2.09814 0.00014 -0.00131 0.00073 -0.00048 2.09766 A3 2.10275 0.00015 0.00074 -0.00062 0.00021 2.10295 A4 1.74957 -0.00063 -0.00102 0.00062 -0.00040 1.74917 A5 2.19652 -0.00011 -0.00212 0.00014 -0.00199 2.19453 A6 2.06461 -0.00034 -0.00103 0.00024 -0.00090 2.06371 A7 2.08026 0.00037 -0.00002 -0.00014 -0.00016 2.08010 A8 1.75691 0.00091 0.00038 -0.00085 -0.00048 1.75643 A9 1.67161 0.00023 0.00149 0.00070 0.00221 1.67381 A10 1.46151 -0.00004 0.00183 0.00124 0.00307 1.46459 A11 2.01503 -0.00027 0.00081 -0.00036 0.00042 2.01545 A12 1.73428 -0.00049 -0.00197 0.00043 -0.00154 1.73275 A13 2.06910 -0.00022 0.00005 -0.00007 -0.00010 2.06900 A14 2.07784 0.00029 0.00047 0.00007 0.00049 2.07833 A15 1.76167 0.00007 -0.00180 -0.00042 -0.00223 1.75944 A16 1.67041 0.00057 0.00200 -0.00001 0.00201 1.67242 A17 2.01911 -0.00013 0.00058 -0.00001 0.00054 2.01965 A18 2.06075 -0.00004 -0.00017 0.00017 0.00002 2.06077 A19 2.10242 0.00001 0.00032 -0.00057 -0.00022 2.10219 A20 2.09990 -0.00003 -0.00111 0.00018 -0.00092 2.09898 A21 1.87438 -0.00082 0.00022 0.00029 0.00052 1.87491 A22 1.86576 -0.00052 -0.00325 0.00037 -0.00295 1.86282 A23 2.15873 -0.00053 -0.00026 0.00041 0.00018 2.15891 A24 2.00261 -0.00053 -0.00084 -0.00209 -0.00319 1.99942 A25 1.89484 0.00035 -0.00072 -0.00026 -0.00098 1.89386 A26 0.92146 0.00060 -0.00297 -0.00127 -0.00423 0.91723 A27 1.34612 -0.00227 -0.00521 -0.00128 -0.00647 1.33965 A28 1.77051 -0.00180 -0.00493 -0.00225 -0.00724 1.76327 A29 1.05088 0.00058 -0.00325 -0.00157 -0.00482 1.04606 A30 1.86201 0.00190 0.00015 -0.00040 -0.00025 1.86176 A31 1.63308 -0.00056 -0.00482 -0.00051 -0.00515 1.62793 A32 1.86137 -0.00104 -0.00375 0.00103 -0.00276 1.85861 A33 2.16581 -0.00021 0.00382 0.00020 0.00380 2.16961 A34 1.89448 -0.00038 0.00070 0.00056 0.00116 1.89564 A35 1.99869 0.00032 0.00215 -0.00081 0.00064 1.99933 A36 1.92200 0.00015 -0.00085 0.00049 -0.00036 1.92164 A37 1.88845 0.00005 0.00047 0.00015 0.00063 1.88907 A38 1.96224 -0.00030 -0.00019 -0.00017 -0.00036 1.96188 A39 1.84282 -0.00005 -0.00032 0.00026 -0.00006 1.84276 A40 1.93702 -0.00009 0.00053 -0.00027 0.00026 1.93728 A41 1.90675 0.00026 0.00037 -0.00044 -0.00007 1.90668 A42 1.96094 -0.00037 -0.00031 -0.00022 -0.00053 1.96041 A43 1.91888 0.00046 -0.00212 0.00051 -0.00161 1.91727 A44 1.89315 0.00008 0.00058 -0.00043 0.00015 1.89331 A45 1.93627 -0.00037 0.00025 0.00006 0.00030 1.93657 A46 1.90813 0.00036 0.00042 -0.00020 0.00022 1.90835 A47 1.84215 -0.00014 0.00131 0.00029 0.00160 1.84376 A48 1.77699 -0.00091 0.00187 -0.00158 0.00027 1.77727 A49 1.87662 -0.00046 -0.00068 -0.00017 -0.00087 1.87575 A50 1.87692 0.00008 -0.00065 -0.00044 -0.00104 1.87589 A51 1.87809 0.00038 0.00062 0.00005 0.00061 1.87870 A52 1.91158 -0.00018 0.00073 -0.00023 0.00051 1.91209 A53 1.91711 0.00017 0.00186 -0.00018 0.00173 1.91884 A54 1.91216 -0.00008 0.00098 -0.00034 0.00065 1.91282 A55 1.91750 0.00002 0.00064 -0.00027 0.00041 1.91790 A56 1.92676 -0.00029 -0.00473 0.00095 -0.00379 1.92297 D1 -1.12867 0.00038 -0.00097 0.00030 -0.00068 -1.12935 D2 -1.16102 0.00020 -0.00091 -0.00033 -0.00115 -1.16217 D3 -3.01552 -0.00019 -0.00041 0.00084 0.00047 -3.01505 D4 0.66199 0.00038 0.00019 0.00147 0.00164 0.66363 D5 1.79172 0.00014 -0.00311 -0.00267 -0.00580 1.78592 D6 1.75938 -0.00004 -0.00304 -0.00330 -0.00628 1.75310 D7 -0.09513 -0.00044 -0.00254 -0.00213 -0.00465 -0.09978 D8 -2.70081 0.00014 -0.00194 -0.00150 -0.00348 -2.70429 D9 -0.01366 0.00007 0.00093 0.00007 0.00103 -0.01264 D10 2.91451 -0.00024 -0.00390 -0.00106 -0.00493 2.90958 D11 -2.93345 0.00031 0.00338 0.00287 0.00626 -2.92719 D12 -0.00528 0.00001 -0.00145 0.00173 0.00030 -0.00498 D13 0.99081 0.00015 -0.00226 -0.00017 -0.00243 0.98838 D14 -1.03993 0.00041 0.00010 -0.00019 -0.00009 -1.04002 D15 3.11333 -0.00012 -0.00369 0.00001 -0.00369 3.10964 D16 1.08259 0.00014 -0.00133 -0.00001 -0.00135 1.08124 D17 -1.12264 -0.00015 -0.00241 -0.00036 -0.00278 -1.12542 D18 3.12981 0.00011 -0.00005 -0.00038 -0.00044 3.12937 D19 2.41442 0.00025 0.00168 0.00149 0.00305 2.41747 D20 0.28969 -0.00014 0.00084 0.00065 0.00149 0.29118 D21 -0.60728 -0.00045 -0.00173 -0.00271 -0.00444 -0.61172 D22 -2.77282 -0.00005 -0.00025 -0.00302 -0.00326 -2.77608 D23 1.50412 -0.00018 -0.00101 -0.00340 -0.00440 1.49972 D24 1.22782 -0.00095 -0.00201 -0.00160 -0.00362 1.22421 D25 -0.93772 -0.00056 -0.00053 -0.00190 -0.00244 -0.94016 D26 -2.94397 -0.00068 -0.00128 -0.00228 -0.00357 -2.94754 D27 1.62414 -0.00050 -0.00311 -0.00181 -0.00492 1.61922 D28 -0.54139 -0.00010 -0.00163 -0.00212 -0.00375 -0.54514 D29 -2.54765 -0.00023 -0.00238 -0.00249 -0.00488 -2.55253 D30 3.05556 0.00013 -0.00063 -0.00228 -0.00292 3.05264 D31 0.89002 0.00053 0.00085 -0.00258 -0.00174 0.88828 D32 -1.11623 0.00041 0.00009 -0.00296 -0.00287 -1.11911 D33 1.12574 -0.00002 0.00069 -0.00003 0.00065 1.12639 D34 -1.80275 0.00028 0.00529 0.00119 0.00651 -1.79625 D35 3.01031 -0.00031 -0.00268 -0.00028 -0.00300 3.00731 D36 0.08182 -0.00002 0.00192 0.00095 0.00286 0.08468 D37 -0.65350 -0.00048 -0.00063 -0.00031 -0.00094 -0.65444 D38 2.70120 -0.00018 0.00397 0.00092 0.00492 2.70612 D39 -0.98041 -0.00035 -0.00380 -0.00029 -0.00407 -0.98449 D40 3.08223 -0.00047 -0.00585 -0.00017 -0.00596 3.07626 D41 1.04176 -0.00037 -0.00476 0.00066 -0.00417 1.03758 D42 -3.10419 0.00002 -0.00253 -0.00023 -0.00277 -3.10697 D43 0.95845 -0.00010 -0.00458 -0.00011 -0.00466 0.95378 D44 -1.08203 0.00000 -0.00350 0.00071 -0.00287 -1.08490 D45 1.12684 -0.00001 -0.00326 -0.00013 -0.00339 1.12345 D46 -1.09371 -0.00013 -0.00531 -0.00001 -0.00528 -1.09899 D47 -3.13418 -0.00003 -0.00422 0.00082 -0.00349 -3.13767 D48 2.80843 0.00009 -0.00113 -0.00110 -0.00223 2.80620 D49 -1.46865 0.00013 -0.00169 -0.00044 -0.00214 -1.47080 D50 0.63865 0.00030 -0.00103 -0.00099 -0.00204 0.63661 D51 0.99256 0.00024 -0.00015 -0.00162 -0.00175 0.99081 D52 2.99866 0.00029 -0.00071 -0.00096 -0.00167 2.99699 D53 -1.17722 0.00046 -0.00005 -0.00151 -0.00156 -1.17878 D54 -0.84089 -0.00011 0.00074 -0.00114 -0.00041 -0.84130 D55 1.16521 -0.00006 0.00017 -0.00048 -0.00032 1.16489 D56 -3.01068 0.00011 0.00083 -0.00103 -0.00021 -3.01089 D57 2.32082 0.00079 0.00454 0.00172 0.00601 2.32683 D58 1.35192 0.00031 0.00790 0.00302 0.01090 1.36281 D59 -1.57546 -0.00007 0.00126 -0.00126 -0.00016 -1.57561 D60 -2.54436 -0.00055 0.00462 0.00005 0.00473 -2.53963 D61 -0.00591 0.00018 0.00335 0.00048 0.00383 -0.00208 D62 1.85007 0.00085 -0.00057 -0.00041 -0.00118 1.84889 D63 -2.00579 0.00061 0.00729 -0.00079 0.00660 -1.99919 D64 -1.85194 -0.00179 -0.00403 -0.00259 -0.00654 -1.85848 D65 0.00404 -0.00112 -0.00795 -0.00348 -0.01155 -0.00751 D66 2.43137 -0.00136 -0.00009 -0.00386 -0.00377 2.42760 D67 2.00560 -0.00068 -0.00070 0.00092 0.00017 2.00577 D68 -2.42161 -0.00001 -0.00461 0.00004 -0.00484 -2.42645 D69 0.00572 -0.00025 0.00324 -0.00034 0.00293 0.00866 D70 1.96269 -0.00103 -0.00924 -0.00114 -0.01037 1.95232 D71 -2.55085 0.00107 -0.00507 0.00058 -0.00439 -2.55524 D72 -0.05441 0.00003 -0.00742 -0.00153 -0.00898 -0.06339 D73 -0.41259 0.00015 -0.00176 -0.00078 -0.00253 -0.41512 D74 0.28645 -0.00133 -0.00588 -0.00189 -0.00787 0.27858 D75 -0.89693 -0.00004 -0.00161 -0.00118 -0.00277 -0.89971 D76 -1.95495 -0.00113 0.00365 0.00172 0.00540 -1.94954 D77 0.04535 0.00037 0.00225 0.00205 0.00428 0.04963 D78 2.54814 -0.00005 0.01067 0.00210 0.01262 2.56076 D79 -0.02293 0.00004 0.00205 0.00214 0.00418 -0.01875 D80 2.13293 0.00010 -0.00076 0.00269 0.00193 2.13486 D81 -2.12570 -0.00007 0.00122 0.00296 0.00418 -2.12152 D82 -2.18439 0.00013 0.00291 0.00182 0.00473 -2.17966 D83 -0.02853 0.00019 0.00009 0.00237 0.00247 -0.02606 D84 1.99603 0.00002 0.00208 0.00264 0.00472 2.00075 D85 2.07381 0.00009 0.00277 0.00192 0.00469 2.07850 D86 -2.05351 0.00015 -0.00004 0.00247 0.00243 -2.05108 D87 -0.02896 -0.00002 0.00195 0.00274 0.00469 -0.02427 D88 0.59375 -0.00033 0.00191 0.00132 0.00322 0.59696 D89 -1.58605 0.00007 0.00366 0.00119 0.00483 -1.58122 D90 2.63217 -0.00009 0.00227 0.00122 0.00348 2.63565 D91 0.08187 0.00020 0.00878 0.00278 0.01160 0.09348 D92 2.15926 0.00022 0.01076 0.00227 0.01302 2.17228 D93 -2.00504 -0.00014 0.00655 0.00318 0.00976 -1.99528 D94 -0.07837 -0.00038 -0.00678 -0.00299 -0.00981 -0.08819 D95 -2.15538 -0.00034 -0.00860 -0.00255 -0.01114 -2.16653 D96 2.00829 0.00005 -0.00377 -0.00333 -0.00713 2.00116 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.038082 0.001800 NO RMS Displacement 0.006093 0.001200 NO Predicted change in Energy=-1.259047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718314 -0.668139 -1.540103 2 6 0 -1.017649 -1.351233 -0.348735 3 6 0 -1.059727 1.361165 -0.310164 4 6 0 -0.732419 0.723671 -1.517161 5 6 0 0.680732 -0.721253 0.899709 6 1 0 0.379819 -1.345466 1.733972 7 6 0 0.677855 0.688975 0.936403 8 1 0 0.370512 1.277169 1.793268 9 1 0 -0.950375 2.442611 -0.246614 10 1 0 -0.891264 -2.432847 -0.329114 11 6 0 -2.130330 0.754169 0.577945 12 1 0 -2.037599 1.143215 1.600525 13 1 0 -3.110278 1.097894 0.219116 14 6 0 -2.097309 -0.802879 0.568087 15 1 0 -1.961286 -1.199383 1.583356 16 1 0 -3.069401 -1.185174 0.228692 17 8 0 1.834548 -1.143563 0.248601 18 8 0 1.822656 1.151482 0.299281 19 6 0 2.520271 0.018045 -0.201509 20 1 0 -0.304026 1.292791 -2.339017 21 1 0 -0.283120 -1.201740 -2.381834 22 1 0 3.547700 0.014236 0.190920 23 1 0 2.534154 0.042930 -1.298017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405552 0.000000 3 C 2.397371 2.712999 0.000000 4 C 1.392070 2.398291 1.403699 0.000000 5 C 2.812976 2.199997 2.971440 3.150565 0.000000 6 H 3.519124 2.508111 3.684649 4.011018 1.084521 7 C 3.150258 2.947671 2.241642 2.830204 1.410708 8 H 4.010128 3.663832 2.545007 3.532953 2.210966 9 H 3.376941 3.795814 1.088816 2.148616 3.739599 10 H 2.147232 1.089150 3.797798 3.376432 2.628827 11 C 2.915969 2.555291 1.517687 2.518840 3.190998 12 H 3.858117 3.325987 2.157422 3.405801 3.369972 13 H 3.454739 3.271052 2.134060 2.967982 4.259608 14 C 2.522746 1.518855 2.555580 2.922591 2.798955 15 H 3.403410 2.155571 3.309778 3.849864 2.770603 16 H 2.987235 2.137916 3.288313 3.486140 3.837836 17 O 3.153188 2.921466 3.868166 3.632327 1.390531 18 O 3.626414 3.840682 2.953560 3.164000 2.274123 19 C 3.570870 3.796508 3.825201 3.578944 2.267850 20 H 2.157578 3.385460 2.166103 1.087596 3.938967 21 H 1.087490 2.166880 3.385767 2.157948 3.453752 22 H 4.654132 4.795638 4.826353 4.662645 3.043490 23 H 3.338079 3.931938 3.953426 3.343940 2.974752 6 7 8 9 10 6 H 0.000000 7 C 2.205423 0.000000 8 H 2.623322 1.083812 0.000000 9 H 4.476792 2.669439 2.695202 0.000000 10 H 2.656007 3.716105 4.456546 4.876514 0.000000 11 C 3.470693 2.831721 2.829267 2.218790 3.537670 12 H 3.472068 2.832151 2.419524 2.506473 4.222063 13 H 4.521679 3.877069 3.824395 2.586571 4.206033 14 C 2.791030 3.172194 3.452218 3.537287 2.217275 15 H 2.350489 3.309004 3.408028 4.199386 2.514741 16 H 3.766787 4.249143 4.510436 4.228121 2.571404 17 O 2.088857 2.273589 3.223249 4.567459 3.070189 18 O 3.221003 1.389391 2.087226 3.107204 4.539566 19 C 3.191674 2.267044 3.191549 4.233904 4.202586 20 H 4.900743 3.472328 4.187006 2.473460 4.273750 21 H 4.171331 3.938143 4.899357 4.276177 2.469641 22 H 3.776939 3.040893 3.775850 5.130412 5.095395 23 H 3.970108 2.975879 3.969979 4.359572 4.336097 11 12 13 14 15 11 C 0.000000 12 H 1.098010 0.000000 13 H 1.098728 1.749567 0.000000 14 C 1.557429 2.203810 2.181932 0.000000 15 H 2.203586 2.343904 2.908404 1.098403 0.000000 16 H 2.182861 2.892739 2.283454 1.098318 1.750211 17 O 4.407960 4.695804 5.429209 3.959499 4.024058 18 O 3.982663 4.073680 4.933876 4.388383 4.636122 19 C 4.772579 5.028669 5.748572 4.752708 4.975161 20 H 3.483413 4.306697 3.802247 4.007362 4.933807 21 H 3.999757 4.943299 4.477286 3.486030 4.305692 22 H 5.739104 5.870021 6.745649 5.716297 5.810394 23 H 5.077648 5.523867 5.939214 5.064404 5.482211 16 17 18 19 20 16 H 0.000000 17 O 4.904166 0.000000 18 O 5.421915 2.295635 0.000000 19 C 5.733868 1.422023 1.422018 0.000000 20 H 4.514503 4.147901 3.391660 3.764381 0.000000 21 H 3.818178 3.377438 4.142502 3.755089 2.494987 22 H 6.725031 2.068506 2.069021 1.099830 4.782371 23 H 5.936237 2.071049 2.070381 1.096878 3.271253 21 22 23 21 H 0.000000 22 H 4.772089 0.000000 23 H 3.265103 1.801397 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 -0.804217 0.671202 1.491142 2 6 0 -1.038180 1.351676 0.283751 3 6 0 -1.076898 -1.360819 0.248594 4 6 0 -0.816438 -0.720660 1.470366 5 6 0 0.726275 0.720061 -0.868527 6 1 0 0.471213 1.342389 -1.719312 7 6 0 0.726027 -0.690241 -0.902381 8 1 0 0.466312 -1.280367 -1.773557 9 1 0 -0.963760 -2.442333 0.193382 10 1 0 -0.911383 2.433317 0.268821 11 6 0 -2.097541 -0.756242 -0.698058 12 1 0 -1.948798 -1.147343 -1.713214 13 1 0 -3.095514 -1.099767 -0.392697 14 6 0 -2.065790 0.800841 -0.689656 15 1 0 -1.874563 1.195327 -1.696781 16 1 0 -3.055172 1.183299 -0.404784 17 8 0 1.842531 1.144346 -0.156113 18 8 0 1.834434 -1.150804 -0.202580 19 6 0 2.503092 -0.015955 0.333284 20 1 0 -0.433431 -1.287850 2.315627 21 1 0 -0.415990 1.206775 2.354320 22 1 0 3.550462 -0.012389 -0.002317 23 1 0 2.456936 -0.038574 1.428958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384237 1.0052441 0.9379260 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5517376173 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= 1.16D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000818 -0.000774 0.000190 Ang= -0.13 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) = -500.492430194 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0095 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 -0.000266418 -0.000152446 -0.000183591 2 6 0.010489128 0.004006758 0.007948026 3 6 0.010856239 -0.004311248 0.007894762 4 6 -0.000092672 0.000052274 -0.000034933 5 6 -0.011034634 -0.003884777 -0.007734692 6 1 0.000360514 -0.000119886 -0.000049191 7 6 -0.010485352 0.004364022 -0.007919506 8 1 -0.000156910 0.000017857 -0.000035929 9 1 0.000012537 0.000001948 -0.000019632 10 1 0.000060196 0.000045040 0.000126455 11 6 0.000017642 0.000202323 -0.000000556 12 1 0.000016202 -0.000022918 -0.000007526 13 1 0.000008277 -0.000024074 0.000031966 14 6 0.000135199 -0.000180294 -0.000113489 15 1 -0.000335481 -0.000020438 -0.000031283 16 1 0.000014834 0.000044612 -0.000038313 17 8 0.000309527 0.000102139 -0.000041829 18 8 0.000002788 0.000047169 0.000247151 19 6 -0.000069775 -0.000303982 -0.000012946 20 1 0.000029405 -0.000004414 0.000001434 21 1 0.000116583 0.000059213 0.000032540 22 1 -0.000008552 0.000044425 -0.000045064 23 1 0.000020721 0.000036698 -0.000013854 ------------------------------------------------------------------- Cartesian Forces: Max 0.011034634 RMS 0.003356282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013307002 RMS 0.001287196 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.63D-05 DEPred=-1.26D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 1.4270D+00 1.7862D-01 Trust test= 2.09D+00 RLast= 5.95D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00394 0.00729 0.00976 0.01510 0.01837 Eigenvalues --- 0.02147 0.02219 0.02709 0.02798 0.03284 Eigenvalues --- 0.03545 0.03672 0.03851 0.04208 0.04400 Eigenvalues --- 0.05027 0.05305 0.05850 0.06089 0.06385 Eigenvalues --- 0.06991 0.07254 0.07318 0.07867 0.08399 Eigenvalues --- 0.09127 0.09711 0.09884 0.10066 0.10756 Eigenvalues --- 0.11690 0.11834 0.12161 0.13735 0.15370 Eigenvalues --- 0.15649 0.17794 0.19472 0.24377 0.25734 Eigenvalues --- 0.29340 0.29930 0.30517 0.31416 0.31723 Eigenvalues --- 0.32383 0.32542 0.33087 0.33970 0.34817 Eigenvalues --- 0.34887 0.35125 0.35233 0.35265 0.36510 Eigenvalues --- 0.37174 0.40398 0.43131 0.45076 0.45227 Eigenvalues --- 0.480671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.08571548D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50586 -0.52800 -0.06427 0.12858 -0.04218 Iteration 1 RMS(Cart)= 0.00285937 RMS(Int)= 0.00001447 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001283 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000374 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65611 -0.00036 0.00001 -0.00002 -0.00001 2.65610 R2 2.63063 -0.00066 0.00012 0.00018 0.00031 2.63094 R3 2.05506 -0.00001 0.00004 -0.00005 -0.00001 2.05504 R4 4.15739 -0.00827 -0.00001 0.00000 0.00000 4.15739 R5 4.73964 -0.00309 0.00491 0.00119 0.00611 4.74575 R6 2.05819 0.00065 0.00003 -0.00008 -0.00006 2.05814 R7 2.87022 0.00029 0.00000 -0.00018 -0.00020 2.87002 R8 2.65261 -0.00022 0.00011 -0.00009 0.00003 2.65263 R9 4.23609 -0.01331 0.00000 0.00000 0.00000 4.23609 R10 2.05756 0.00000 0.00002 0.00000 0.00001 2.05758 R11 2.86801 -0.00021 -0.00002 -0.00023 -0.00024 2.86778 R12 2.05526 0.00001 0.00005 0.00001 0.00006 2.05532 R13 2.04945 0.00118 -0.00003 0.00024 0.00021 2.04965 R14 2.66585 0.00091 -0.00101 0.00051 -0.00051 2.66534 R15 2.62772 0.00005 0.00072 0.00069 0.00141 2.62914 R16 5.01913 -0.00157 0.00422 -0.00092 0.00333 5.02246 R17 4.44178 -0.00087 0.00895 0.00834 0.01730 4.45908 R18 2.04811 0.00003 -0.00020 0.00011 -0.00009 2.04802 R19 2.62557 -0.00007 -0.00080 0.00011 -0.00069 2.62488 R20 2.07494 -0.00001 0.00001 -0.00004 -0.00003 2.07491 R21 2.07630 -0.00003 -0.00016 -0.00003 -0.00019 2.07611 R22 2.94311 -0.00028 0.00052 0.00015 0.00068 2.94380 R23 2.07568 -0.00034 -0.00020 -0.00022 -0.00042 2.07526 R24 2.07552 -0.00002 -0.00025 0.00005 -0.00021 2.07531 R25 2.68723 0.00001 -0.00132 0.00012 -0.00121 2.68603 R26 2.68723 0.00036 -0.00048 0.00066 0.00017 2.68740 R27 2.07838 -0.00002 0.00048 -0.00044 0.00005 2.07842 R28 2.07280 0.00002 0.00052 -0.00022 0.00031 2.07311 A1 2.05984 -0.00028 -0.00053 -0.00016 -0.00070 2.05914 A2 2.09766 0.00019 -0.00016 0.00039 0.00023 2.09789 A3 2.10295 0.00005 0.00007 -0.00043 -0.00037 2.10258 A4 1.74917 -0.00060 0.00036 0.00001 0.00038 1.74954 A5 2.19453 -0.00007 -0.00020 -0.00011 -0.00033 2.19420 A6 2.06371 -0.00028 -0.00036 0.00052 0.00015 2.06386 A7 2.08010 0.00031 -0.00023 -0.00058 -0.00080 2.07930 A8 1.75643 0.00088 -0.00052 -0.00063 -0.00115 1.75528 A9 1.67381 0.00022 0.00112 0.00066 0.00177 1.67558 A10 1.46459 -0.00008 0.00139 0.00120 0.00258 1.46717 A11 2.01545 -0.00027 0.00011 0.00003 0.00013 2.01557 A12 1.73275 -0.00040 0.00007 0.00025 0.00033 1.73308 A13 2.06900 -0.00019 -0.00029 0.00006 -0.00023 2.06877 A14 2.07833 0.00023 -0.00002 0.00023 0.00020 2.07853 A15 1.75944 0.00005 -0.00081 -0.00023 -0.00105 1.75840 A16 1.67242 0.00052 0.00083 -0.00049 0.00033 1.67276 A17 2.01965 -0.00011 0.00027 -0.00006 0.00022 2.01987 A18 2.06077 -0.00005 -0.00002 0.00020 0.00018 2.06095 A19 2.10219 -0.00001 -0.00008 -0.00022 -0.00032 2.10188 A20 2.09898 0.00002 -0.00044 0.00006 -0.00040 2.09858 A21 1.87491 -0.00083 0.00026 0.00035 0.00063 1.87554 A22 1.86282 -0.00041 -0.00054 0.00030 -0.00024 1.86257 A23 2.15891 -0.00059 -0.00015 0.00057 0.00038 2.15930 A24 1.99942 -0.00043 -0.00105 -0.00105 -0.00216 1.99726 A25 1.89386 0.00031 -0.00056 -0.00042 -0.00099 1.89287 A26 0.91723 0.00063 -0.00166 -0.00083 -0.00248 0.91475 A27 1.33965 -0.00221 -0.00236 -0.00016 -0.00252 1.33713 A28 1.76327 -0.00168 -0.00254 -0.00126 -0.00383 1.75944 A29 1.04606 0.00061 -0.00190 -0.00096 -0.00286 1.04319 A30 1.86176 0.00175 -0.00029 -0.00042 -0.00072 1.86104 A31 1.62793 -0.00043 -0.00142 -0.00116 -0.00255 1.62538 A32 1.85861 -0.00086 -0.00040 0.00080 0.00041 1.85902 A33 2.16961 -0.00028 0.00075 0.00019 0.00091 2.17053 A34 1.89564 -0.00041 0.00041 0.00031 0.00073 1.89637 A35 1.99933 0.00032 0.00035 0.00009 0.00041 1.99974 A36 1.92164 0.00016 0.00004 0.00000 0.00004 1.92168 A37 1.88907 -0.00003 0.00031 0.00016 0.00048 1.88955 A38 1.96188 -0.00019 -0.00027 -0.00007 -0.00034 1.96154 A39 1.84276 -0.00003 0.00012 -0.00005 0.00007 1.84283 A40 1.93728 -0.00011 0.00005 -0.00001 0.00004 1.93733 A41 1.90668 0.00020 -0.00022 -0.00004 -0.00026 1.90642 A42 1.96041 -0.00036 -0.00033 0.00018 -0.00015 1.96026 A43 1.91727 0.00053 -0.00054 0.00052 -0.00002 1.91725 A44 1.89331 0.00007 0.00003 -0.00023 -0.00020 1.89310 A45 1.93657 -0.00035 0.00019 -0.00006 0.00012 1.93669 A46 1.90835 0.00033 -0.00003 -0.00021 -0.00024 1.90811 A47 1.84376 -0.00020 0.00076 -0.00023 0.00052 1.84428 A48 1.77727 -0.00098 -0.00027 -0.00209 -0.00237 1.77489 A49 1.87575 -0.00026 -0.00012 0.00013 0.00001 1.87577 A50 1.87589 0.00013 -0.00024 -0.00023 -0.00047 1.87542 A51 1.87870 0.00021 0.00004 -0.00009 -0.00005 1.87864 A52 1.91209 -0.00016 0.00043 0.00014 0.00057 1.91266 A53 1.91884 0.00014 0.00085 0.00031 0.00115 1.91999 A54 1.91282 -0.00015 0.00031 -0.00062 -0.00031 1.91250 A55 1.91790 -0.00001 0.00019 -0.00027 -0.00008 1.91782 A56 1.92297 -0.00003 -0.00176 0.00052 -0.00125 1.92173 D1 -1.12935 0.00034 0.00002 0.00009 0.00011 -1.12924 D2 -1.16217 0.00023 -0.00014 -0.00045 -0.00059 -1.16276 D3 -3.01505 -0.00024 0.00054 0.00064 0.00120 -3.01385 D4 0.66363 0.00033 0.00150 0.00069 0.00219 0.66582 D5 1.78592 0.00018 -0.00313 -0.00091 -0.00404 1.78188 D6 1.75310 0.00006 -0.00329 -0.00145 -0.00474 1.74836 D7 -0.09978 -0.00040 -0.00261 -0.00036 -0.00295 -0.10273 D8 -2.70429 0.00017 -0.00165 -0.00030 -0.00196 -2.70625 D9 -0.01264 0.00008 0.00037 0.00019 0.00056 -0.01208 D10 2.90958 -0.00011 -0.00258 0.00037 -0.00221 2.90737 D11 -2.92719 0.00022 0.00355 0.00108 0.00464 -2.92255 D12 -0.00498 0.00003 0.00061 0.00126 0.00188 -0.00310 D13 0.98838 0.00013 -0.00069 0.00003 -0.00066 0.98772 D14 -1.04002 0.00038 0.00009 0.00020 0.00029 -1.03972 D15 3.10964 -0.00008 -0.00113 0.00039 -0.00075 3.10889 D16 1.08124 0.00017 -0.00036 0.00055 0.00020 1.08145 D17 -1.12542 -0.00011 -0.00084 0.00045 -0.00040 -1.12582 D18 3.12937 0.00014 -0.00006 0.00062 0.00056 3.12992 D19 2.41747 0.00017 0.00138 0.00085 0.00224 2.41971 D20 0.29118 -0.00013 0.00066 0.00068 0.00135 0.29252 D21 -0.61172 -0.00040 -0.00267 -0.00233 -0.00500 -0.61672 D22 -2.77608 -0.00008 -0.00228 -0.00276 -0.00504 -2.78112 D23 1.49972 -0.00016 -0.00291 -0.00264 -0.00554 1.49418 D24 1.22421 -0.00089 -0.00162 -0.00207 -0.00370 1.22051 D25 -0.94016 -0.00057 -0.00123 -0.00251 -0.00373 -0.94389 D26 -2.94754 -0.00065 -0.00186 -0.00238 -0.00423 -2.95177 D27 1.61922 -0.00044 -0.00212 -0.00188 -0.00402 1.61520 D28 -0.54514 -0.00012 -0.00173 -0.00231 -0.00406 -0.54920 D29 -2.55253 -0.00021 -0.00235 -0.00219 -0.00456 -2.55708 D30 3.05264 0.00016 -0.00161 -0.00243 -0.00405 3.04859 D31 0.88828 0.00048 -0.00121 -0.00286 -0.00409 0.88419 D32 -1.11911 0.00040 -0.00184 -0.00274 -0.00459 -1.12369 D33 1.12639 0.00003 0.00000 -0.00003 -0.00002 1.12637 D34 -1.79625 0.00022 0.00290 -0.00017 0.00273 -1.79352 D35 3.00731 -0.00022 -0.00102 -0.00012 -0.00114 3.00618 D36 0.08468 -0.00003 0.00188 -0.00027 0.00161 0.08629 D37 -0.65444 -0.00041 -0.00100 0.00034 -0.00067 -0.65510 D38 2.70612 -0.00022 0.00189 0.00019 0.00208 2.70820 D39 -0.98449 -0.00033 -0.00109 0.00018 -0.00092 -0.98541 D40 3.07626 -0.00038 -0.00120 0.00058 -0.00063 3.07564 D41 1.03758 -0.00038 -0.00096 0.00073 -0.00023 1.03735 D42 -3.10697 -0.00001 -0.00057 0.00010 -0.00046 -3.10743 D43 0.95378 -0.00006 -0.00068 0.00051 -0.00017 0.95361 D44 -1.08490 -0.00006 -0.00043 0.00065 0.00023 -1.08467 D45 1.12345 -0.00005 -0.00090 0.00035 -0.00056 1.12289 D46 -1.09899 -0.00009 -0.00100 0.00075 -0.00026 -1.09925 D47 -3.13767 -0.00010 -0.00076 0.00090 0.00013 -3.13754 D48 2.80620 0.00010 -0.00042 -0.00205 -0.00247 2.80374 D49 -1.47080 0.00014 -0.00008 -0.00202 -0.00209 -1.47289 D50 0.63661 0.00026 -0.00031 -0.00200 -0.00231 0.63430 D51 0.99081 0.00020 -0.00099 -0.00211 -0.00311 0.98770 D52 2.99699 0.00024 -0.00065 -0.00207 -0.00273 2.99426 D53 -1.17878 0.00036 -0.00088 -0.00206 -0.00295 -1.18173 D54 -0.84130 -0.00011 -0.00057 -0.00157 -0.00214 -0.84344 D55 1.16489 -0.00007 -0.00023 -0.00154 -0.00177 1.16312 D56 -3.01089 0.00005 -0.00047 -0.00152 -0.00198 -3.01287 D57 2.32683 0.00072 0.00236 0.00085 0.00316 2.32999 D58 1.36281 0.00022 0.00434 0.00145 0.00571 1.36852 D59 -1.57561 -0.00015 -0.00058 -0.00065 -0.00122 -1.57684 D60 -2.53963 -0.00064 0.00140 -0.00006 0.00132 -2.53831 D61 -0.00208 0.00015 0.00114 -0.00005 0.00110 -0.00098 D62 1.84889 0.00084 -0.00054 -0.00180 -0.00236 1.84653 D63 -1.99919 0.00046 0.00156 -0.00092 0.00064 -1.99855 D64 -1.85848 -0.00166 -0.00262 -0.00141 -0.00400 -1.86247 D65 -0.00751 -0.00098 -0.00430 -0.00317 -0.00746 -0.01497 D66 2.42760 -0.00136 -0.00220 -0.00229 -0.00446 2.42314 D67 2.00577 -0.00059 0.00037 0.00027 0.00065 2.00641 D68 -2.42645 0.00009 -0.00131 -0.00148 -0.00282 -2.42927 D69 0.00866 -0.00029 0.00079 -0.00060 0.00019 0.00884 D70 1.95232 -0.00095 -0.00335 -0.00094 -0.00428 1.94804 D71 -2.55524 0.00114 -0.00087 -0.00049 -0.00136 -2.55660 D72 -0.06339 0.00007 -0.00311 -0.00129 -0.00441 -0.06780 D73 -0.41512 0.00017 -0.00105 -0.00089 -0.00194 -0.41706 D74 0.27858 -0.00130 -0.00323 -0.00101 -0.00423 0.27435 D75 -0.89971 -0.00001 -0.00124 -0.00127 -0.00253 -0.90224 D76 -1.94954 -0.00101 0.00218 0.00216 0.00435 -1.94519 D77 0.04963 0.00039 0.00184 0.00223 0.00407 0.05370 D78 2.56076 -0.00018 0.00390 0.00305 0.00695 2.56771 D79 -0.01875 0.00006 0.00185 0.00275 0.00460 -0.01415 D80 2.13486 0.00022 0.00105 0.00352 0.00455 2.13941 D81 -2.12152 -0.00002 0.00206 0.00307 0.00512 -2.11640 D82 -2.17966 0.00006 0.00196 0.00280 0.00476 -2.17490 D83 -0.02606 0.00023 0.00115 0.00357 0.00471 -0.02135 D84 2.00075 -0.00002 0.00216 0.00312 0.00528 2.00603 D85 2.07850 0.00004 0.00192 0.00289 0.00481 2.08331 D86 -2.05108 0.00021 0.00112 0.00365 0.00476 -2.04632 D87 -0.02427 -0.00004 0.00213 0.00320 0.00533 -0.01894 D88 0.59696 -0.00032 0.00133 0.00128 0.00262 0.59958 D89 -1.58122 0.00001 0.00201 0.00072 0.00274 -1.57847 D90 2.63565 -0.00008 0.00151 0.00114 0.00265 2.63830 D91 0.09348 0.00017 0.00424 0.00266 0.00690 0.10037 D92 2.17228 0.00002 0.00487 0.00194 0.00681 2.17909 D93 -1.99528 -0.00002 0.00350 0.00286 0.00636 -1.98892 D94 -0.08819 -0.00037 -0.00376 -0.00301 -0.00677 -0.09495 D95 -2.16653 -0.00021 -0.00447 -0.00277 -0.00724 -2.17377 D96 2.00116 -0.00008 -0.00260 -0.00285 -0.00545 1.99571 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.016900 0.001800 NO RMS Displacement 0.002858 0.001200 NO Predicted change in Energy=-5.242566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717115 -0.668956 -1.539376 2 6 0 -1.016940 -1.351341 -0.347733 3 6 0 -1.059077 1.360585 -0.309428 4 6 0 -0.731672 0.723010 -1.516373 5 6 0 0.680311 -0.720590 0.901860 6 1 0 0.382451 -1.344514 1.737576 7 6 0 0.678479 0.689392 0.937711 8 1 0 0.368934 1.279149 1.792646 9 1 0 -0.948918 2.441958 -0.245923 10 1 0 -0.889377 -2.432762 -0.326862 11 6 0 -2.129946 0.754169 0.578543 12 1 0 -2.035662 1.141355 1.601670 13 1 0 -3.109738 1.099658 0.221292 14 6 0 -2.099234 -0.803268 0.565970 15 1 0 -1.967653 -1.201867 1.580765 16 1 0 -3.070418 -1.183177 0.221688 17 8 0 1.835175 -1.143078 0.251128 18 8 0 1.823284 1.151496 0.301103 19 6 0 2.517743 0.017777 -0.203679 20 1 0 -0.301126 1.292030 -2.337214 21 1 0 -0.277858 -1.202016 -2.379327 22 1 0 3.547763 0.014698 0.181976 23 1 0 2.525745 0.042970 -1.300402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405545 0.000000 3 C 2.397654 2.712523 0.000000 4 C 1.392232 2.397921 1.403713 0.000000 5 C 2.813379 2.199997 2.970519 3.150480 0.000000 6 H 3.521909 2.511345 3.685891 4.012992 1.084630 7 C 3.150992 2.948118 2.241642 2.830579 1.410439 8 H 4.009611 3.663515 2.542551 3.531321 2.211201 9 H 3.377061 3.795275 1.088823 2.148493 3.738115 10 H 2.147295 1.089119 3.797181 3.376196 2.627777 11 C 2.916669 2.555375 1.517561 2.518891 3.190140 12 H 3.857715 3.324379 2.157331 3.405524 3.366464 13 H 3.457252 3.272765 2.134234 2.969266 4.259219 14 C 2.522058 1.518749 2.555486 2.921627 2.800987 15 H 3.403398 2.155296 3.311269 3.850333 2.775654 16 H 2.983925 2.137591 3.286077 3.481973 3.839869 17 O 3.153550 2.921740 3.867718 3.632498 1.391280 18 O 3.626987 3.840839 2.953722 3.164587 2.274204 19 C 3.566510 3.793312 3.822036 3.574803 2.267942 20 H 2.157558 3.384942 2.165896 1.087628 3.937698 21 H 1.087482 2.167006 3.385515 2.157861 3.451963 22 H 4.649691 4.794076 4.824507 4.658289 3.046500 23 H 3.328676 3.924576 3.945768 3.334645 2.972980 6 7 8 9 10 6 H 0.000000 7 C 2.205491 0.000000 8 H 2.624275 1.083764 0.000000 9 H 4.477073 2.668501 2.691584 0.000000 10 H 2.657769 3.715530 4.455776 4.875756 0.000000 11 C 3.472746 2.832039 2.827375 2.218829 3.537697 12 H 3.470631 2.830490 2.416101 2.507226 4.219895 13 H 4.524210 3.877133 3.821326 2.586349 4.208143 14 C 2.797207 3.175203 3.454425 3.537498 2.217240 15 H 2.359646 3.315478 3.414671 4.201437 2.513329 16 H 3.774421 4.251286 4.512217 4.226231 2.572802 17 O 2.088184 2.273167 3.223867 4.566258 3.069290 18 O 3.220174 1.389024 2.087134 3.106386 4.538697 19 C 3.191203 2.266436 3.192765 4.230388 4.198665 20 H 4.901281 3.471013 4.183885 2.472948 4.273363 21 H 4.171955 3.936337 4.896925 4.275545 2.470082 22 H 3.779755 3.042883 3.781275 5.127849 5.092857 23 H 3.968391 2.973113 3.968238 4.352052 4.328982 11 12 13 14 15 11 C 0.000000 12 H 1.097994 0.000000 13 H 1.098628 1.749520 0.000000 14 C 1.557791 2.204150 2.181983 0.000000 15 H 2.203830 2.344302 2.906809 1.098182 0.000000 16 H 2.182921 2.894568 2.283174 1.098207 1.750295 17 O 4.407825 4.693184 5.429817 3.961587 4.029006 18 O 3.982821 4.072228 4.933940 4.390604 4.641881 19 C 4.770236 5.025456 5.746269 4.752153 4.979011 20 H 3.483607 4.306522 3.804112 4.006489 4.934308 21 H 4.000736 4.942631 4.481124 3.485855 4.305547 22 H 5.739378 5.870223 6.745443 5.718837 5.818630 23 H 5.070670 5.516784 5.932184 5.058646 5.481000 16 17 18 19 20 16 H 0.000000 17 O 4.905846 0.000000 18 O 5.422668 2.295148 0.000000 19 C 5.731560 1.421384 1.422110 0.000000 20 H 4.510389 4.146449 3.390219 3.757887 0.000000 21 H 3.816284 3.374563 4.139870 3.746562 2.494510 22 H 6.725831 2.068377 2.068896 1.099855 4.774080 23 H 5.927667 2.071434 2.070531 1.097042 3.259805 21 22 23 21 H 0.000000 22 H 4.761938 0.000000 23 H 3.251809 1.800768 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 -0.803229 0.673959 1.490048 2 6 0 -1.037925 1.351826 0.281341 3 6 0 -1.075884 -1.360257 0.250545 4 6 0 -0.815468 -0.718092 1.471290 5 6 0 0.725611 0.718239 -0.871262 6 1 0 0.473450 1.338911 -1.724259 7 6 0 0.726794 -0.691862 -0.902087 8 1 0 0.464921 -1.284942 -1.770547 9 1 0 -0.961610 -2.441745 0.197050 10 1 0 -0.910218 2.433286 0.263590 11 6 0 -2.097024 -0.758006 -0.696850 12 1 0 -1.946624 -1.148733 -1.711889 13 1 0 -3.094635 -1.103146 -0.392490 14 6 0 -2.068207 0.799495 -0.688219 15 1 0 -1.881607 1.194611 -1.695724 16 1 0 -3.057054 1.179710 -0.398946 17 8 0 1.842833 1.144121 -0.159856 18 8 0 1.835404 -1.150625 -0.202152 19 6 0 2.500364 -0.014468 0.335780 20 1 0 -0.430047 -1.283788 2.316496 21 1 0 -0.410976 1.210412 2.350847 22 1 0 3.549936 -0.011790 0.007037 23 1 0 2.448377 -0.035759 1.431382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9385166 1.0054039 0.9381449 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5826981941 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= 1.16D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000808 -0.000120 -0.000138 Ang= 0.09 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) = -500.492438864 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0095 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 -0.000048787 0.000020952 -0.000072657 2 6 0.010460125 0.003891716 0.007913890 3 6 0.010763417 -0.004214537 0.007755751 4 6 0.000031892 -0.000029099 -0.000014823 5 6 -0.010647314 -0.004187971 -0.007799900 6 1 0.000165344 -0.000033243 -0.000140124 7 6 -0.010744115 0.004552129 -0.007887163 8 1 -0.000045669 -0.000014399 0.000013637 9 1 -0.000018730 0.000004930 -0.000017402 10 1 0.000037322 0.000024022 0.000108348 11 6 0.000065270 0.000014712 0.000026072 12 1 0.000014866 -0.000013914 0.000017977 13 1 -0.000025557 0.000010656 0.000017617 14 6 0.000246304 0.000011340 -0.000113099 15 1 -0.000337332 -0.000038610 0.000078740 16 1 -0.000032442 0.000002297 -0.000040507 17 8 0.000051659 -0.000033236 0.000057089 18 8 0.000015763 0.000109260 0.000257787 19 6 0.000238437 -0.000112731 -0.000179429 20 1 -0.000034071 -0.000004616 -0.000021766 21 1 0.000001919 0.000030241 -0.000015411 22 1 -0.000079060 0.000015993 0.000029029 23 1 -0.000079243 -0.000005894 0.000026343 ------------------------------------------------------------------- Cartesian Forces: Max 0.010763417 RMS 0.003343926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013253040 RMS 0.001285122 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -8.67D-06 DEPred=-5.24D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.4270D+00 1.2124D-01 Trust test= 1.65D+00 RLast= 4.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.00616 0.00922 0.01423 0.01772 Eigenvalues --- 0.02144 0.02445 0.02717 0.02751 0.03224 Eigenvalues --- 0.03405 0.03673 0.03855 0.04207 0.04441 Eigenvalues --- 0.04937 0.05204 0.05984 0.06084 0.06397 Eigenvalues --- 0.06998 0.07231 0.07331 0.07786 0.08397 Eigenvalues --- 0.09030 0.09819 0.10052 0.10114 0.11078 Eigenvalues --- 0.11692 0.11828 0.12170 0.13717 0.15325 Eigenvalues --- 0.15639 0.17825 0.19450 0.24447 0.25786 Eigenvalues --- 0.29378 0.29896 0.30537 0.31524 0.31895 Eigenvalues --- 0.32385 0.32593 0.33101 0.33964 0.34833 Eigenvalues --- 0.35004 0.35233 0.35264 0.35702 0.36403 Eigenvalues --- 0.37186 0.40625 0.43494 0.45096 0.47401 Eigenvalues --- 0.480661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.04399720D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.70220 -2.10027 0.31346 0.15369 -0.06907 Iteration 1 RMS(Cart)= 0.00382822 RMS(Int)= 0.00001457 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65610 -0.00033 0.00026 0.00005 0.00031 2.65640 R2 2.63094 -0.00071 0.00033 -0.00036 -0.00003 2.63091 R3 2.05504 0.00000 -0.00006 0.00006 -0.00001 2.05504 R4 4.15739 -0.00829 0.00001 0.00000 0.00000 4.15739 R5 4.74575 -0.00313 0.00475 -0.00023 0.00453 4.75028 R6 2.05814 0.00067 -0.00013 0.00003 -0.00011 2.05802 R7 2.87002 0.00032 -0.00047 0.00013 -0.00035 2.86967 R8 2.65263 -0.00020 0.00029 0.00006 0.00035 2.65298 R9 4.23609 -0.01325 0.00000 0.00000 0.00000 4.23609 R10 2.05758 0.00000 0.00002 0.00000 0.00002 2.05760 R11 2.86778 -0.00018 -0.00044 0.00014 -0.00029 2.86748 R12 2.05532 0.00000 0.00005 0.00000 0.00005 2.05537 R13 2.04965 0.00116 0.00033 -0.00022 0.00010 2.04976 R14 2.66534 0.00108 0.00068 -0.00003 0.00064 2.66599 R15 2.62914 -0.00012 0.00150 -0.00019 0.00132 2.63046 R16 5.02246 -0.00156 0.00036 -0.00080 -0.00043 5.02203 R17 4.45908 -0.00091 0.02031 0.00661 0.02693 4.48601 R18 2.04802 0.00002 0.00016 -0.00018 -0.00002 2.04799 R19 2.62488 -0.00002 -0.00052 -0.00039 -0.00091 2.62397 R20 2.07491 0.00001 -0.00005 0.00011 0.00005 2.07496 R21 2.07611 0.00002 -0.00009 0.00000 -0.00009 2.07602 R22 2.94380 -0.00037 0.00088 -0.00033 0.00056 2.94436 R23 2.07526 -0.00027 -0.00039 0.00014 -0.00024 2.07502 R24 2.07531 0.00004 -0.00003 0.00005 0.00002 2.07533 R25 2.68603 0.00021 -0.00077 -0.00016 -0.00093 2.68510 R26 2.68740 0.00043 0.00088 0.00007 0.00095 2.68834 R27 2.07842 -0.00006 -0.00026 -0.00006 -0.00032 2.07811 R28 2.07311 -0.00003 0.00010 0.00002 0.00012 2.07322 A1 2.05914 -0.00025 -0.00083 -0.00002 -0.00086 2.05828 A2 2.09789 0.00017 0.00062 0.00013 0.00074 2.09863 A3 2.10258 0.00005 -0.00072 0.00016 -0.00057 2.10201 A4 1.74954 -0.00060 0.00090 -0.00031 0.00060 1.75014 A5 2.19420 -0.00008 0.00038 -0.00035 0.00002 2.19422 A6 2.06386 -0.00027 0.00067 0.00010 0.00077 2.06463 A7 2.07930 0.00030 -0.00137 -0.00033 -0.00169 2.07761 A8 1.75528 0.00088 -0.00164 -0.00013 -0.00177 1.75351 A9 1.67558 0.00022 0.00201 0.00071 0.00271 1.67829 A10 1.46717 -0.00009 0.00299 0.00100 0.00398 1.47114 A11 2.01557 -0.00027 0.00001 0.00008 0.00009 2.01567 A12 1.73308 -0.00040 0.00133 0.00021 0.00154 1.73462 A13 2.06877 -0.00018 -0.00034 0.00003 -0.00031 2.06846 A14 2.07853 0.00023 0.00005 0.00033 0.00038 2.07890 A15 1.75840 0.00007 -0.00065 0.00006 -0.00059 1.75781 A16 1.67276 0.00049 -0.00037 -0.00077 -0.00115 1.67160 A17 2.01987 -0.00012 0.00012 -0.00011 0.00001 2.01988 A18 2.06095 -0.00006 0.00034 0.00010 0.00044 2.06139 A19 2.10188 0.00000 -0.00042 0.00001 -0.00040 2.10148 A20 2.09858 0.00003 -0.00026 0.00001 -0.00025 2.09832 A21 1.87554 -0.00084 0.00081 0.00009 0.00092 1.87646 A22 1.86257 -0.00041 0.00108 -0.00004 0.00105 1.86362 A23 2.15930 -0.00065 0.00034 0.00004 0.00035 2.15965 A24 1.99726 -0.00040 -0.00243 -0.00005 -0.00249 1.99477 A25 1.89287 0.00034 -0.00108 0.00000 -0.00108 1.89179 A26 0.91475 0.00067 -0.00240 -0.00038 -0.00278 0.91197 A27 1.33713 -0.00222 -0.00161 0.00028 -0.00133 1.33580 A28 1.75944 -0.00162 -0.00341 -0.00014 -0.00357 1.75587 A29 1.04319 0.00064 -0.00283 -0.00055 -0.00338 1.03981 A30 1.86104 0.00173 -0.00112 -0.00011 -0.00125 1.85979 A31 1.62538 -0.00038 -0.00162 -0.00032 -0.00195 1.62343 A32 1.85902 -0.00085 0.00217 0.00040 0.00258 1.86160 A33 2.17053 -0.00029 -0.00041 0.00024 -0.00016 2.17036 A34 1.89637 -0.00042 0.00072 -0.00006 0.00066 1.89704 A35 1.99974 0.00031 0.00021 -0.00013 0.00011 1.99985 A36 1.92168 0.00016 0.00026 -0.00017 0.00009 1.92177 A37 1.88955 -0.00005 0.00048 0.00024 0.00074 1.89029 A38 1.96154 -0.00015 -0.00039 -0.00003 -0.00044 1.96110 A39 1.84283 -0.00002 0.00018 -0.00019 -0.00002 1.84282 A40 1.93733 -0.00011 -0.00007 0.00002 -0.00004 1.93729 A41 1.90642 0.00019 -0.00042 0.00014 -0.00028 1.90614 A42 1.96026 -0.00036 0.00001 0.00009 0.00009 1.96035 A43 1.91725 0.00055 0.00072 0.00048 0.00119 1.91844 A44 1.89310 0.00006 -0.00046 -0.00037 -0.00082 1.89228 A45 1.93669 -0.00034 0.00009 -0.00003 0.00008 1.93677 A46 1.90811 0.00032 -0.00053 -0.00006 -0.00059 1.90752 A47 1.84428 -0.00021 0.00014 -0.00013 0.00001 1.84429 A48 1.77489 -0.00101 -0.00414 -0.00219 -0.00634 1.76856 A49 1.87577 -0.00026 0.00013 -0.00009 0.00004 1.87580 A50 1.87542 0.00010 -0.00055 -0.00004 -0.00062 1.87480 A51 1.87864 0.00021 0.00000 -0.00018 -0.00020 1.87845 A52 1.91266 -0.00021 0.00053 -0.00019 0.00034 1.91300 A53 1.91999 0.00008 0.00097 -0.00036 0.00061 1.92060 A54 1.91250 -0.00014 -0.00091 0.00020 -0.00071 1.91180 A55 1.91782 -0.00001 -0.00033 0.00014 -0.00018 1.91764 A56 1.92173 0.00007 -0.00026 0.00039 0.00013 1.92186 D1 -1.12924 0.00031 0.00057 -0.00045 0.00013 -1.12911 D2 -1.16276 0.00023 -0.00032 -0.00078 -0.00109 -1.16385 D3 -3.01385 -0.00027 0.00172 -0.00015 0.00158 -3.01228 D4 0.66582 0.00029 0.00308 0.00010 0.00318 0.66900 D5 1.78188 0.00021 -0.00408 0.00085 -0.00323 1.77865 D6 1.74836 0.00013 -0.00497 0.00052 -0.00445 1.74391 D7 -0.10273 -0.00037 -0.00293 0.00115 -0.00178 -0.10451 D8 -2.70625 0.00019 -0.00158 0.00141 -0.00018 -2.70642 D9 -0.01208 0.00008 0.00040 0.00059 0.00099 -0.01109 D10 2.90737 -0.00006 -0.00135 0.00121 -0.00013 2.90724 D11 -2.92255 0.00016 0.00489 -0.00071 0.00417 -2.91838 D12 -0.00310 0.00002 0.00314 -0.00009 0.00305 -0.00006 D13 0.98772 0.00014 0.00001 0.00058 0.00059 0.98831 D14 -1.03972 0.00036 0.00032 0.00055 0.00087 -1.03885 D15 3.10889 -0.00006 0.00048 0.00055 0.00104 3.10993 D16 1.08145 0.00016 0.00079 0.00052 0.00132 1.08276 D17 -1.12582 -0.00009 0.00067 0.00080 0.00147 -1.12435 D18 3.12992 0.00013 0.00098 0.00077 0.00175 3.13168 D19 2.41971 0.00015 0.00236 0.00091 0.00327 2.42298 D20 0.29252 -0.00013 0.00165 0.00066 0.00231 0.29483 D21 -0.61672 -0.00036 -0.00653 -0.00186 -0.00839 -0.62511 D22 -2.78112 -0.00006 -0.00720 -0.00223 -0.00943 -2.79056 D23 1.49418 -0.00014 -0.00750 -0.00213 -0.00963 1.48455 D24 1.22051 -0.00085 -0.00462 -0.00187 -0.00649 1.21402 D25 -0.94389 -0.00056 -0.00528 -0.00225 -0.00753 -0.95142 D26 -2.95177 -0.00064 -0.00559 -0.00214 -0.00773 -2.95950 D27 1.61520 -0.00042 -0.00463 -0.00176 -0.00640 1.60880 D28 -0.54920 -0.00013 -0.00529 -0.00213 -0.00744 -0.55664 D29 -2.55708 -0.00021 -0.00560 -0.00203 -0.00764 -2.56472 D30 3.04859 0.00020 -0.00542 -0.00163 -0.00706 3.04153 D31 0.88419 0.00049 -0.00609 -0.00200 -0.00810 0.87609 D32 -1.12369 0.00041 -0.00639 -0.00190 -0.00830 -1.13199 D33 1.12637 0.00004 -0.00032 -0.00040 -0.00072 1.12565 D34 -1.79352 0.00018 0.00145 -0.00102 0.00043 -1.79309 D35 3.00618 -0.00019 -0.00038 -0.00018 -0.00056 3.00562 D36 0.08629 -0.00005 0.00139 -0.00081 0.00058 0.08688 D37 -0.65510 -0.00037 -0.00070 0.00029 -0.00040 -0.65550 D38 2.70820 -0.00023 0.00107 -0.00033 0.00074 2.70894 D39 -0.98541 -0.00032 0.00040 0.00062 0.00101 -0.98440 D40 3.07564 -0.00036 0.00185 0.00052 0.00237 3.07800 D41 1.03735 -0.00038 0.00172 0.00069 0.00241 1.03976 D42 -3.10743 -0.00002 0.00052 0.00050 0.00102 -3.10641 D43 0.95361 -0.00006 0.00197 0.00041 0.00238 0.95599 D44 -1.08467 -0.00008 0.00185 0.00057 0.00242 -1.08225 D45 1.12289 -0.00004 0.00064 0.00081 0.00145 1.12434 D46 -1.09925 -0.00009 0.00209 0.00072 0.00280 -1.09645 D47 -3.13754 -0.00011 0.00197 0.00088 0.00284 -3.13469 D48 2.80374 0.00008 -0.00314 -0.00219 -0.00533 2.79841 D49 -1.47289 0.00011 -0.00252 -0.00238 -0.00489 -1.47778 D50 0.63430 0.00022 -0.00296 -0.00206 -0.00503 0.62928 D51 0.98770 0.00020 -0.00448 -0.00205 -0.00654 0.98116 D52 2.99426 0.00023 -0.00386 -0.00224 -0.00610 2.98816 D53 -1.18173 0.00034 -0.00431 -0.00192 -0.00623 -1.18797 D54 -0.84344 -0.00011 -0.00358 -0.00169 -0.00527 -0.84871 D55 1.16312 -0.00008 -0.00296 -0.00188 -0.00483 1.15828 D56 -3.01287 0.00003 -0.00341 -0.00156 -0.00497 -3.01784 D57 2.32999 0.00069 0.00273 -0.00002 0.00270 2.33269 D58 1.36852 0.00019 0.00507 0.00041 0.00544 1.37396 D59 -1.57684 -0.00014 -0.00232 -0.00002 -0.00233 -1.57917 D60 -2.53831 -0.00064 0.00001 0.00041 0.00041 -2.53790 D61 -0.00098 0.00013 0.00006 -0.00057 -0.00051 -0.00148 D62 1.84653 0.00086 -0.00318 -0.00095 -0.00413 1.84239 D63 -1.99855 0.00044 -0.00224 -0.00095 -0.00319 -2.00174 D64 -1.86247 -0.00164 -0.00414 -0.00059 -0.00471 -1.86718 D65 -0.01497 -0.00090 -0.00738 -0.00097 -0.00834 -0.02330 D66 2.42314 -0.00133 -0.00643 -0.00097 -0.00739 2.41575 D67 2.00641 -0.00061 0.00120 -0.00056 0.00064 2.00706 D68 -2.42927 0.00013 -0.00204 -0.00095 -0.00298 -2.43225 D69 0.00884 -0.00030 -0.00110 -0.00094 -0.00204 0.00680 D70 1.94804 -0.00094 -0.00233 -0.00117 -0.00349 1.94455 D71 -2.55660 0.00116 0.00025 -0.00128 -0.00102 -2.55762 D72 -0.06780 0.00008 -0.00330 -0.00127 -0.00457 -0.07237 D73 -0.41706 0.00018 -0.00220 -0.00080 -0.00300 -0.42006 D74 0.27435 -0.00132 -0.00391 -0.00090 -0.00479 0.26956 D75 -0.90224 0.00000 -0.00306 -0.00111 -0.00417 -0.90641 D76 -1.94519 -0.00098 0.00485 0.00271 0.00757 -1.93763 D77 0.05370 0.00040 0.00499 0.00276 0.00775 0.06145 D78 2.56771 -0.00022 0.00552 0.00292 0.00844 2.57615 D79 -0.01415 0.00006 0.00589 0.00263 0.00852 -0.00563 D80 2.13941 0.00026 0.00692 0.00329 0.01020 2.14960 D81 -2.11640 -0.00001 0.00682 0.00308 0.00990 -2.10650 D82 -2.17490 0.00005 0.00589 0.00286 0.00876 -2.16614 D83 -0.02135 0.00024 0.00691 0.00353 0.01044 -0.01091 D84 2.00603 -0.00002 0.00682 0.00332 0.01014 2.01617 D85 2.08331 0.00003 0.00596 0.00301 0.00897 2.09228 D86 -2.04632 0.00022 0.00698 0.00367 0.01065 -2.03567 D87 -0.01894 -0.00004 0.00689 0.00346 0.01035 -0.00859 D88 0.59958 -0.00032 0.00310 0.00109 0.00419 0.60377 D89 -1.57847 -0.00001 0.00250 0.00066 0.00317 -1.57531 D90 2.63830 -0.00009 0.00301 0.00082 0.00382 2.64212 D91 0.10037 0.00016 0.00637 0.00294 0.00931 0.10968 D92 2.17909 -0.00001 0.00558 0.00296 0.00854 2.18763 D93 -1.98892 0.00000 0.00621 0.00309 0.00930 -1.97962 D94 -0.09495 -0.00037 -0.00701 -0.00351 -0.01053 -0.10548 D95 -2.17377 -0.00016 -0.00713 -0.00329 -0.01042 -2.18419 D96 1.99571 -0.00015 -0.00603 -0.00398 -0.01002 1.98570 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.020484 0.001800 NO RMS Displacement 0.003829 0.001200 NO Predicted change in Energy=-3.553102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716680 -0.671118 -1.539036 2 6 0 -1.016315 -1.352080 -0.346340 3 6 0 -1.057937 1.359494 -0.309766 4 6 0 -0.731688 0.720839 -1.516666 5 6 0 0.680397 -0.720028 0.903327 6 1 0 0.385747 -1.344212 1.740056 7 6 0 0.679088 0.690296 0.939183 8 1 0 0.366074 1.280044 1.792843 9 1 0 -0.947343 2.440908 -0.247495 10 1 0 -0.887462 -2.433234 -0.322830 11 6 0 -2.127863 0.754394 0.579973 12 1 0 -2.028994 1.138443 1.603880 13 1 0 -3.107976 1.103387 0.227181 14 6 0 -2.101706 -0.803382 0.563000 15 1 0 -1.978493 -1.205389 1.577361 16 1 0 -3.071889 -1.178757 0.210979 17 8 0 1.836979 -1.141762 0.253663 18 8 0 1.825617 1.152585 0.306876 19 6 0 2.516252 0.018989 -0.204793 20 1 0 -0.301204 1.289266 -2.337989 21 1 0 -0.274576 -1.203869 -2.377685 22 1 0 3.548838 0.015824 0.173451 23 1 0 2.516285 0.046036 -1.301563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405708 0.000000 3 C 2.398113 2.712140 0.000000 4 C 1.392217 2.397429 1.403897 0.000000 5 C 2.814134 2.199997 2.969480 3.150626 0.000000 6 H 3.524322 2.513740 3.687278 4.014889 1.084684 7 C 3.153281 2.949281 2.241642 2.832387 1.410780 8 H 4.010087 3.662673 2.540685 3.531379 2.211408 9 H 3.377275 3.794902 1.088836 2.148474 3.737037 10 H 2.147877 1.089060 3.796580 3.376046 2.626160 11 C 2.917828 2.555548 1.517407 2.519192 3.188229 12 H 3.856760 3.321382 2.157280 3.405173 3.359388 13 H 3.462179 3.276170 2.134611 2.972219 4.258378 14 C 2.520783 1.518566 2.555232 2.919796 2.804081 15 H 3.404343 2.155906 3.314709 3.851997 2.785605 16 H 2.977795 2.136827 3.281753 3.474157 3.843102 17 O 3.155384 2.923273 3.867075 3.633372 1.391978 18 O 3.632706 3.844036 2.956001 3.170413 2.274635 19 C 3.564870 3.791952 3.818743 3.572494 2.268136 20 H 2.157325 3.384488 2.165933 1.087657 3.937884 21 H 1.087480 2.167603 3.385376 2.157499 3.451248 22 H 4.647488 4.793951 4.822999 4.655797 3.049943 23 H 3.320056 3.917454 3.934959 3.324298 2.969660 6 7 8 9 10 6 H 0.000000 7 C 2.206053 0.000000 8 H 2.624860 1.083751 0.000000 9 H 4.478238 2.667981 2.689916 0.000000 10 H 2.657542 3.715265 4.453746 4.875092 0.000000 11 C 3.473928 2.830568 2.822602 2.218707 3.537601 12 H 3.465991 2.824246 2.406680 2.508780 4.215707 13 H 4.526106 3.875493 3.814646 2.585075 4.211993 14 C 2.804529 3.178900 3.455882 3.537637 2.217093 15 H 2.373894 3.326203 3.423566 4.205811 2.511709 16 H 3.784270 4.253642 4.513046 4.222069 2.574954 17 O 2.087205 2.273122 3.224558 4.564989 3.069662 18 O 3.218886 1.388543 2.086770 3.107476 4.540421 19 C 3.190581 2.265944 3.194382 4.226582 4.196737 20 H 4.902811 3.472692 4.184389 2.472637 4.273356 21 H 4.172710 3.936870 4.896279 4.274894 2.471719 22 H 3.782736 3.045771 3.788227 5.125804 5.091654 23 H 3.965278 2.968385 3.965039 4.340874 4.323216 11 12 13 14 15 11 C 0.000000 12 H 1.098023 0.000000 13 H 1.098581 1.749495 0.000000 14 C 1.558088 2.204406 2.182000 0.000000 15 H 2.204051 2.344526 2.903303 1.098053 0.000000 16 H 2.182754 2.897795 2.282487 1.098216 1.750207 17 O 4.407023 4.687021 5.430835 3.965278 4.039066 18 O 3.982856 4.066995 4.934482 4.394915 4.652465 19 C 4.767020 5.018340 5.744080 4.753035 4.987776 20 H 3.483859 4.306546 3.806917 4.004587 4.936250 21 H 4.002150 4.941383 4.487417 3.485171 4.306475 22 H 5.738961 5.866737 6.745284 5.722892 5.832128 23 H 5.060639 5.504046 5.923459 5.052124 5.482454 16 17 18 19 20 16 H 0.000000 17 O 4.909193 0.000000 18 O 5.424935 2.294991 0.000000 19 C 5.730164 1.420893 1.422610 0.000000 20 H 4.501675 4.147093 3.396668 3.755287 0.000000 21 H 3.811401 3.374390 4.143736 3.742400 2.493593 22 H 6.727738 2.068067 2.068699 1.099688 4.769885 23 H 5.917398 2.071485 2.070881 1.097103 3.249314 21 22 23 21 H 0.000000 22 H 4.755464 0.000000 23 H 3.241791 1.800762 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 -0.805098 0.683028 1.486334 2 6 0 -1.039309 1.352920 0.272907 3 6 0 -1.074001 -1.358957 0.257948 4 6 0 -0.816360 -0.709100 1.475418 5 6 0 0.725252 0.713886 -0.875112 6 1 0 0.476370 1.330106 -1.732357 7 6 0 0.728451 -0.696696 -0.898571 8 1 0 0.464336 -1.294548 -1.763055 9 1 0 -0.958193 -2.440617 0.211428 10 1 0 -0.911279 2.434119 0.247066 11 6 0 -2.093989 -0.764040 -0.695059 12 1 0 -1.937775 -1.156745 -1.708486 13 1 0 -3.091543 -1.112178 -0.394116 14 6 0 -2.071593 0.793880 -0.690372 15 1 0 -1.893004 1.187337 -1.699836 16 1 0 -3.060481 1.170097 -0.396025 17 8 0 1.843251 1.143871 -0.166032 18 8 0 1.838952 -1.150871 -0.199598 19 6 0 2.498110 -0.011308 0.339595 20 1 0 -0.431096 -1.269392 2.324325 21 1 0 -0.411159 1.224048 2.343493 22 1 0 3.550085 -0.009086 0.019194 23 1 0 2.437337 -0.028824 1.434873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9380787 1.0049979 0.9379343 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5231033396 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= 1.16D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002649 0.000203 -0.000438 Ang= 0.31 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) = -500.492447879 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0095 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 0.000179629 0.000142388 0.000046968 2 6 0.010614780 0.003843975 0.007949421 3 6 0.010798297 -0.004106359 0.007704935 4 6 0.000079707 -0.000067498 -0.000013472 5 6 -0.010403806 -0.004254888 -0.007907881 6 1 -0.000041617 0.000065054 -0.000169248 7 6 -0.011032865 0.004368435 -0.007838618 8 1 0.000058362 -0.000015808 0.000035384 9 1 -0.000033810 0.000004657 -0.000012077 10 1 -0.000005721 -0.000008849 0.000020757 11 6 0.000037457 -0.000147991 0.000041865 12 1 0.000013491 0.000009449 0.000016921 13 1 -0.000029068 0.000034103 0.000013781 14 6 0.000170203 0.000148060 -0.000059574 15 1 -0.000228644 -0.000048921 0.000109322 16 1 -0.000027209 -0.000028036 -0.000030208 17 8 -0.000198932 -0.000088854 0.000175394 18 8 0.000116899 0.000027384 0.000117378 19 6 0.000225480 0.000142418 -0.000206253 20 1 -0.000055747 0.000015922 -0.000017797 21 1 -0.000099759 -0.000028777 -0.000033988 22 1 -0.000068779 0.000007951 0.000031361 23 1 -0.000068347 -0.000013816 0.000025631 ------------------------------------------------------------------- Cartesian Forces: Max 0.011032865 RMS 0.003351636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013312177 RMS 0.001295156 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -9.01D-06 DEPred=-3.55D-06 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 1.4270D+00 1.9042D-01 Trust test= 2.54D+00 RLast= 6.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00555 0.00915 0.01317 0.01849 Eigenvalues --- 0.02141 0.02594 0.02697 0.02749 0.03077 Eigenvalues --- 0.03444 0.03675 0.03876 0.04216 0.04393 Eigenvalues --- 0.05090 0.05170 0.06042 0.06124 0.06245 Eigenvalues --- 0.06970 0.07237 0.07339 0.07844 0.08410 Eigenvalues --- 0.08930 0.09749 0.10032 0.10106 0.11024 Eigenvalues --- 0.11707 0.11830 0.12173 0.13751 0.15308 Eigenvalues --- 0.15647 0.17917 0.19424 0.24448 0.25858 Eigenvalues --- 0.29559 0.29942 0.30556 0.31531 0.32112 Eigenvalues --- 0.32385 0.32585 0.33107 0.33959 0.34829 Eigenvalues --- 0.34973 0.35233 0.35264 0.35410 0.36743 Eigenvalues --- 0.37158 0.42033 0.43504 0.45094 0.45159 Eigenvalues --- 0.480851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.02081688D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.28689 -2.35800 1.16459 -0.05799 -0.03550 Iteration 1 RMS(Cart)= 0.00371956 RMS(Int)= 0.00001287 Iteration 2 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65640 -0.00035 0.00036 0.00008 0.00043 2.65683 R2 2.63091 -0.00071 -0.00036 0.00015 -0.00021 2.63070 R3 2.05504 0.00000 0.00002 -0.00002 0.00000 2.05504 R4 4.15739 -0.00841 0.00000 0.00000 0.00000 4.15739 R5 4.75028 -0.00320 0.00218 -0.00099 0.00119 4.75147 R6 2.05802 0.00068 -0.00008 0.00002 -0.00006 2.05796 R7 2.86967 0.00040 -0.00018 0.00008 -0.00010 2.86957 R8 2.65298 -0.00021 0.00035 0.00008 0.00042 2.65341 R9 4.23609 -0.01331 0.00000 0.00000 0.00000 4.23609 R10 2.05760 0.00000 0.00001 0.00000 0.00001 2.05761 R11 2.86748 -0.00012 -0.00011 0.00018 0.00007 2.86756 R12 2.05537 0.00000 0.00002 0.00003 0.00004 2.05542 R13 2.04976 0.00117 -0.00001 -0.00011 -0.00012 2.04964 R14 2.66599 0.00099 0.00107 -0.00013 0.00094 2.66692 R15 2.63046 -0.00031 0.00046 -0.00028 0.00018 2.63064 R16 5.02203 -0.00154 -0.00060 -0.00052 -0.00111 5.02092 R17 4.48601 -0.00098 0.01922 0.00385 0.02308 4.50909 R18 2.04799 0.00000 -0.00001 0.00002 0.00001 2.04800 R19 2.62397 0.00007 -0.00056 0.00017 -0.00039 2.62358 R20 2.07496 0.00002 0.00011 -0.00001 0.00010 2.07506 R21 2.07602 0.00003 0.00005 -0.00002 0.00003 2.07605 R22 2.94436 -0.00044 -0.00002 0.00003 0.00002 2.94438 R23 2.07502 -0.00024 0.00002 -0.00001 0.00001 2.07503 R24 2.07533 0.00004 0.00018 -0.00004 0.00014 2.07547 R25 2.68510 0.00036 -0.00015 0.00032 0.00018 2.68528 R26 2.68834 0.00028 0.00094 -0.00044 0.00050 2.68884 R27 2.07811 -0.00005 -0.00043 -0.00003 -0.00046 2.07765 R28 2.07322 -0.00003 -0.00011 0.00007 -0.00004 2.07318 A1 2.05828 -0.00022 -0.00038 0.00007 -0.00031 2.05797 A2 2.09863 0.00011 0.00066 -0.00020 0.00046 2.09909 A3 2.10201 0.00010 -0.00029 0.00037 0.00009 2.10209 A4 1.75014 -0.00063 0.00019 -0.00023 -0.00004 1.75010 A5 2.19422 -0.00010 -0.00012 -0.00014 -0.00026 2.19396 A6 2.06463 -0.00028 0.00065 -0.00010 0.00055 2.06518 A7 2.07761 0.00031 -0.00132 -0.00035 -0.00166 2.07595 A8 1.75351 0.00091 -0.00084 0.00022 -0.00062 1.75289 A9 1.67829 0.00022 0.00183 0.00062 0.00244 1.68073 A10 1.47114 -0.00011 0.00269 0.00061 0.00330 1.47444 A11 2.01567 -0.00027 0.00004 0.00014 0.00018 2.01585 A12 1.73462 -0.00043 0.00119 0.00014 0.00133 1.73596 A13 2.06846 -0.00018 -0.00012 -0.00002 -0.00015 2.06831 A14 2.07890 0.00025 0.00038 0.00003 0.00041 2.07932 A15 1.75781 0.00010 0.00012 0.00020 0.00032 1.75813 A16 1.67160 0.00047 -0.00150 -0.00035 -0.00186 1.66975 A17 2.01988 -0.00012 -0.00018 -0.00001 -0.00019 2.01969 A18 2.06139 -0.00008 0.00036 -0.00002 0.00034 2.06173 A19 2.10148 0.00003 -0.00019 0.00023 0.00004 2.10152 A20 2.09832 0.00003 0.00003 -0.00025 -0.00021 2.09811 A21 1.87646 -0.00085 0.00053 0.00011 0.00063 1.87709 A22 1.86362 -0.00044 0.00108 0.00009 0.00118 1.86479 A23 2.15965 -0.00072 -0.00014 0.00012 -0.00003 2.15962 A24 1.99477 -0.00035 -0.00136 0.00032 -0.00103 1.99375 A25 1.89179 0.00036 -0.00050 -0.00018 -0.00069 1.89110 A26 0.91197 0.00069 -0.00167 -0.00016 -0.00184 0.91013 A27 1.33580 -0.00226 -0.00046 0.00043 -0.00003 1.33577 A28 1.75587 -0.00160 -0.00190 0.00053 -0.00138 1.75449 A29 1.03981 0.00066 -0.00218 -0.00032 -0.00250 1.03731 A30 1.85979 0.00176 -0.00080 0.00001 -0.00080 1.85899 A31 1.62343 -0.00035 -0.00038 0.00006 -0.00032 1.62311 A32 1.86160 -0.00091 0.00237 0.00023 0.00261 1.86421 A33 2.17036 -0.00029 -0.00065 -0.00006 -0.00071 2.16966 A34 1.89704 -0.00041 0.00021 0.00008 0.00029 1.89732 A35 1.99985 0.00031 -0.00024 -0.00023 -0.00047 1.99938 A36 1.92177 0.00014 -0.00001 -0.00025 -0.00026 1.92151 A37 1.89029 -0.00007 0.00048 0.00008 0.00056 1.89085 A38 1.96110 -0.00014 -0.00020 0.00006 -0.00016 1.96094 A39 1.84282 -0.00003 -0.00014 -0.00015 -0.00029 1.84253 A40 1.93729 -0.00011 -0.00006 0.00017 0.00011 1.93740 A41 1.90614 0.00020 -0.00005 0.00009 0.00004 1.90618 A42 1.96035 -0.00037 0.00024 0.00003 0.00025 1.96060 A43 1.91844 0.00054 0.00128 0.00021 0.00148 1.91993 A44 1.89228 0.00006 -0.00080 -0.00040 -0.00119 1.89109 A45 1.93677 -0.00033 -0.00002 0.00012 0.00012 1.93688 A46 1.90752 0.00033 -0.00043 0.00011 -0.00031 1.90721 A47 1.84429 -0.00021 -0.00035 -0.00008 -0.00044 1.84385 A48 1.76856 -0.00102 -0.00529 -0.00161 -0.00690 1.76165 A49 1.87580 -0.00024 0.00001 0.00003 0.00001 1.87582 A50 1.87480 0.00008 -0.00036 -0.00012 -0.00051 1.87430 A51 1.87845 0.00018 -0.00023 -0.00020 -0.00044 1.87800 A52 1.91300 -0.00021 -0.00012 0.00023 0.00011 1.91311 A53 1.92060 0.00008 -0.00022 0.00062 0.00040 1.92099 A54 1.91180 -0.00013 -0.00050 -0.00038 -0.00088 1.91091 A55 1.91764 0.00002 -0.00013 0.00020 0.00007 1.91771 A56 1.92186 0.00006 0.00116 -0.00046 0.00071 1.92257 D1 -1.12911 0.00028 -0.00014 -0.00042 -0.00056 -1.12967 D2 -1.16385 0.00022 -0.00091 -0.00042 -0.00132 -1.16517 D3 -3.01228 -0.00030 0.00051 -0.00050 0.00001 -3.01227 D4 0.66900 0.00026 0.00173 0.00006 0.00179 0.67079 D5 1.77865 0.00024 -0.00020 0.00075 0.00055 1.77921 D6 1.74391 0.00018 -0.00097 0.00075 -0.00021 1.74370 D7 -0.10451 -0.00035 0.00045 0.00067 0.00112 -0.10339 D8 -2.70642 0.00022 0.00168 0.00123 0.00290 -2.70352 D9 -0.01109 0.00008 0.00081 0.00077 0.00158 -0.00951 D10 2.90724 -0.00004 0.00185 0.00058 0.00242 2.90966 D11 -2.91838 0.00012 0.00074 -0.00033 0.00041 -2.91797 D12 -0.00006 0.00000 0.00177 -0.00052 0.00126 0.00120 D13 0.98831 0.00015 0.00096 0.00004 0.00100 0.98931 D14 -1.03885 0.00037 0.00075 0.00015 0.00090 -1.03795 D15 3.10993 -0.00006 0.00144 -0.00007 0.00137 3.11129 D16 1.08276 0.00016 0.00123 0.00004 0.00127 1.08403 D17 -1.12435 -0.00008 0.00178 0.00029 0.00206 -1.12228 D18 3.13168 0.00013 0.00157 0.00040 0.00196 3.13364 D19 2.42298 0.00014 0.00214 0.00058 0.00271 2.42569 D20 0.29483 -0.00013 0.00174 0.00058 0.00232 0.29715 D21 -0.62511 -0.00032 -0.00576 -0.00148 -0.00724 -0.63235 D22 -2.79056 -0.00003 -0.00685 -0.00181 -0.00867 -2.79923 D23 1.48455 -0.00011 -0.00668 -0.00160 -0.00828 1.47627 D24 1.21402 -0.00085 -0.00478 -0.00147 -0.00625 1.20777 D25 -0.95142 -0.00055 -0.00588 -0.00180 -0.00769 -0.95911 D26 -2.95950 -0.00063 -0.00570 -0.00159 -0.00729 -2.96679 D27 1.60880 -0.00042 -0.00461 -0.00137 -0.00599 1.60281 D28 -0.55664 -0.00013 -0.00571 -0.00170 -0.00742 -0.56406 D29 -2.56472 -0.00021 -0.00553 -0.00149 -0.00703 -2.57175 D30 3.04153 0.00023 -0.00476 -0.00087 -0.00564 3.03589 D31 0.87609 0.00053 -0.00586 -0.00120 -0.00707 0.86902 D32 -1.13199 0.00045 -0.00569 -0.00099 -0.00668 -1.13867 D33 1.12565 0.00002 -0.00070 -0.00053 -0.00124 1.12441 D34 -1.79309 0.00014 -0.00170 -0.00041 -0.00211 -1.79521 D35 3.00562 -0.00019 0.00014 -0.00021 -0.00007 3.00555 D36 0.08688 -0.00007 -0.00087 -0.00008 -0.00095 0.08593 D37 -0.65550 -0.00034 0.00024 -0.00022 0.00003 -0.65548 D38 2.70894 -0.00022 -0.00076 -0.00009 -0.00085 2.70809 D39 -0.98440 -0.00032 0.00147 0.00010 0.00157 -0.98283 D40 3.07800 -0.00038 0.00255 0.00014 0.00270 3.08070 D41 1.03976 -0.00038 0.00245 0.00031 0.00276 1.04252 D42 -3.10641 -0.00002 0.00118 0.00002 0.00119 -3.10521 D43 0.95599 -0.00008 0.00227 0.00005 0.00232 0.95831 D44 -1.08225 -0.00009 0.00217 0.00022 0.00238 -1.07987 D45 1.12434 -0.00004 0.00174 0.00008 0.00182 1.12615 D46 -1.09645 -0.00010 0.00283 0.00012 0.00294 -1.09351 D47 -3.13469 -0.00010 0.00273 0.00029 0.00301 -3.13169 D48 2.79841 0.00007 -0.00459 -0.00115 -0.00575 2.79266 D49 -1.47778 0.00008 -0.00449 -0.00142 -0.00592 -1.48370 D50 0.62928 0.00020 -0.00436 -0.00123 -0.00559 0.62369 D51 0.98116 0.00024 -0.00517 -0.00112 -0.00630 0.97486 D52 2.98816 0.00024 -0.00508 -0.00139 -0.00647 2.98169 D53 -1.18797 0.00037 -0.00494 -0.00120 -0.00614 -1.19411 D54 -0.84871 -0.00010 -0.00448 -0.00117 -0.00565 -0.85436 D55 1.15828 -0.00009 -0.00438 -0.00144 -0.00582 1.15247 D56 -3.01784 0.00003 -0.00425 -0.00124 -0.00549 -3.02333 D57 2.33269 0.00070 0.00115 -0.00019 0.00096 2.33365 D58 1.37396 0.00018 0.00294 0.00022 0.00314 1.37710 D59 -1.57917 -0.00010 -0.00190 0.00011 -0.00179 -1.58096 D60 -2.53790 -0.00061 -0.00010 0.00051 0.00039 -2.53750 D61 -0.00148 0.00011 -0.00109 -0.00003 -0.00111 -0.00260 D62 1.84239 0.00091 -0.00254 0.00003 -0.00251 1.83988 D63 -2.00174 0.00048 -0.00354 -0.00033 -0.00387 -2.00561 D64 -1.86718 -0.00164 -0.00304 0.00051 -0.00252 -1.86970 D65 -0.02330 -0.00084 -0.00449 0.00056 -0.00392 -0.02722 D66 2.41575 -0.00128 -0.00548 0.00020 -0.00528 2.41047 D67 2.00706 -0.00065 0.00019 0.00005 0.00024 2.00729 D68 -2.43225 0.00015 -0.00127 0.00011 -0.00116 -2.43342 D69 0.00680 -0.00029 -0.00226 -0.00026 -0.00252 0.00428 D70 1.94455 -0.00096 -0.00172 -0.00160 -0.00331 1.94123 D71 -2.55762 0.00117 -0.00028 -0.00203 -0.00230 -2.55992 D72 -0.07237 0.00008 -0.00263 -0.00168 -0.00431 -0.07668 D73 -0.42006 0.00017 -0.00217 -0.00075 -0.00292 -0.42298 D74 0.26956 -0.00137 -0.00319 -0.00096 -0.00413 0.26543 D75 -0.90641 0.00000 -0.00299 -0.00097 -0.00396 -0.91037 D76 -1.93763 -0.00099 0.00581 0.00195 0.00776 -1.92987 D77 0.06145 0.00039 0.00618 0.00211 0.00829 0.06974 D78 2.57615 -0.00022 0.00509 0.00185 0.00694 2.58309 D79 -0.00563 0.00005 0.00651 0.00193 0.00844 0.00281 D80 2.14960 0.00025 0.00834 0.00231 0.01064 2.16025 D81 -2.10650 -0.00001 0.00764 0.00234 0.00998 -2.09651 D82 -2.16614 0.00005 0.00672 0.00209 0.00881 -2.15733 D83 -0.01091 0.00024 0.00855 0.00247 0.01102 0.00011 D84 2.01617 -0.00001 0.00785 0.00250 0.01036 2.02653 D85 2.09228 0.00002 0.00695 0.00212 0.00907 2.10135 D86 -2.03567 0.00021 0.00878 0.00250 0.01128 -2.02439 D87 -0.00859 -0.00004 0.00808 0.00254 0.01062 0.00203 D88 0.60377 -0.00032 0.00314 0.00097 0.00410 0.60787 D89 -1.57531 0.00000 0.00192 0.00070 0.00262 -1.57269 D90 2.64212 -0.00009 0.00265 0.00055 0.00319 2.64532 D91 0.10968 0.00017 0.00640 0.00298 0.00938 0.11906 D92 2.18763 0.00000 0.00560 0.00253 0.00813 2.19575 D93 -1.97962 -0.00001 0.00683 0.00250 0.00933 -1.97029 D94 -0.10548 -0.00037 -0.00777 -0.00312 -0.01088 -0.11636 D95 -2.18419 -0.00015 -0.00721 -0.00306 -0.01027 -2.19446 D96 1.98570 -0.00015 -0.00825 -0.00238 -0.01063 1.97507 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.019880 0.001800 NO RMS Displacement 0.003721 0.001200 NO Predicted change in Energy=-2.124424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715272 -0.673241 -1.538393 2 6 0 -1.015422 -1.353104 -0.344932 3 6 0 -1.056619 1.358631 -0.310560 4 6 0 -0.731088 0.718614 -1.517195 5 6 0 0.680810 -0.719702 0.904702 6 1 0 0.387364 -1.343943 1.741733 7 6 0 0.679378 0.691113 0.940716 8 1 0 0.363995 1.280126 1.794018 9 1 0 -0.946401 2.440175 -0.249798 10 1 0 -0.886232 -2.434143 -0.319538 11 6 0 -2.125352 0.754470 0.581314 12 1 0 -2.021575 1.135747 1.605827 13 1 0 -3.105881 1.107164 0.233342 14 6 0 -2.103656 -0.803334 0.560262 15 1 0 -1.989013 -1.208581 1.574347 16 1 0 -3.072762 -1.174588 0.200755 17 8 0 1.838676 -1.140421 0.256469 18 8 0 1.828112 1.153761 0.313145 19 6 0 2.514971 0.020754 -0.205593 20 1 0 -0.302394 1.286650 -2.339753 21 1 0 -0.273293 -1.206522 -2.376770 22 1 0 3.549790 0.017451 0.165778 23 1 0 2.507015 0.049598 -1.302267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405935 0.000000 3 C 2.398457 2.712265 0.000000 4 C 1.392107 2.397303 1.404122 0.000000 5 C 2.814235 2.199996 2.969005 3.150841 0.000000 6 H 3.524893 2.514371 3.687940 4.015680 1.084623 7 C 3.154757 2.950264 2.241642 2.833990 1.411276 8 H 4.010664 3.662212 2.540385 3.532511 2.211462 9 H 3.377463 3.795099 1.088843 2.148587 3.737045 10 H 2.148397 1.089027 3.796609 3.376141 2.625584 11 C 2.918877 2.555727 1.517445 2.519721 3.186268 12 H 3.855514 3.318461 2.157164 3.404794 3.352185 13 H 3.467550 3.279838 2.135074 2.975734 4.257604 14 C 2.519700 1.518511 2.555134 2.918235 2.806935 15 H 3.405607 2.156942 3.318556 3.854100 2.795600 16 H 2.972162 2.135952 3.277724 3.466843 3.846006 17 O 3.156333 2.924516 3.866461 3.633949 1.392073 18 O 3.637985 3.847483 2.958489 3.176319 2.275106 19 C 3.562647 3.790854 3.815389 3.569904 2.268299 20 H 2.157271 3.384674 2.166024 1.087679 3.939369 21 H 1.087479 2.168089 3.385680 2.157451 3.451864 22 H 4.644567 4.793788 4.821272 4.652950 3.052942 23 H 3.310799 3.910451 3.923842 3.313471 2.966068 6 7 8 9 10 6 H 0.000000 7 C 2.206434 0.000000 8 H 2.624694 1.083755 0.000000 9 H 4.479361 2.668276 2.690731 0.000000 10 H 2.656957 3.715723 4.452637 4.875188 0.000000 11 C 3.473277 2.828372 2.818477 2.218620 3.537542 12 H 3.459815 2.816951 2.397333 2.510155 4.211905 13 H 4.526139 3.873198 3.808631 2.583350 4.215848 14 C 2.809504 3.181728 3.457204 3.537766 2.217139 15 H 2.386108 3.336261 3.431992 4.210459 2.510961 16 H 3.791539 4.255225 4.513913 4.217929 2.576450 17 O 2.086561 2.273035 3.224560 4.564387 3.070932 18 O 3.217941 1.388337 2.086286 3.109612 4.543238 19 C 3.190797 2.265571 3.195491 4.223346 4.196151 20 H 4.904520 3.475633 4.187145 2.472505 4.273925 21 H 4.173418 3.938822 4.897451 4.274983 2.472843 22 H 3.786550 3.048544 3.794049 5.124259 5.091575 23 H 3.962424 2.963574 3.961529 4.329969 4.318432 11 12 13 14 15 11 C 0.000000 12 H 1.098076 0.000000 13 H 1.098597 1.749358 0.000000 14 C 1.558097 2.204536 2.182049 0.000000 15 H 2.204149 2.344765 2.899718 1.098060 0.000000 16 H 2.182585 2.901184 2.282225 1.098291 1.749978 17 O 4.405639 4.680091 5.431466 3.968363 4.048785 18 O 3.982615 4.060966 4.934859 4.398874 4.662804 19 C 4.763419 5.010460 5.741684 4.753669 4.996532 20 H 3.484110 4.306502 3.809538 4.002832 4.938729 21 H 4.003232 4.940019 4.493260 3.484099 4.307554 22 H 5.737866 5.862119 6.744628 5.726321 5.845132 23 H 5.050103 5.490433 5.914486 5.045274 5.483812 16 17 18 19 20 16 H 0.000000 17 O 4.911873 0.000000 18 O 5.427008 2.294907 0.000000 19 C 5.728589 1.420986 1.422874 0.000000 20 H 4.492974 4.149123 3.405082 3.754288 0.000000 21 H 3.805481 3.376200 4.149998 3.740939 2.493616 22 H 6.729070 2.068043 2.068113 1.099444 4.767376 23 H 5.906913 2.071830 2.071145 1.097081 3.240286 21 22 23 21 H 0.000000 22 H 4.751696 0.000000 23 H 3.234580 1.800990 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 -0.806446 0.691477 1.482504 2 6 0 -1.040795 1.354075 0.264843 3 6 0 -1.072072 -1.358010 0.265278 4 6 0 -0.816978 -0.700586 1.479477 5 6 0 0.725053 0.710137 -0.878445 6 1 0 0.477459 1.321948 -1.739136 7 6 0 0.729773 -0.701032 -0.895193 8 1 0 0.464737 -1.302655 -1.756779 9 1 0 -0.955445 -2.439862 0.225614 10 1 0 -0.913536 2.435142 0.231994 11 6 0 -2.090564 -0.769873 -0.693579 12 1 0 -1.928061 -1.164545 -1.705308 13 1 0 -3.088124 -1.121455 -0.396625 14 6 0 -2.074638 0.788142 -0.692635 15 1 0 -1.904171 1.180099 -1.704093 16 1 0 -3.063557 1.160636 -0.393418 17 8 0 1.843286 1.143823 -0.171806 18 8 0 1.842633 -1.150939 -0.197620 19 6 0 2.495833 -0.008516 0.343462 20 1 0 -0.433699 -1.255895 2.332574 21 1 0 -0.414010 1.237640 2.337086 22 1 0 3.549935 -0.006407 0.030984 23 1 0 2.426126 -0.022599 1.438236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9373922 1.0047125 0.9378175 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4658947454 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= 1.16D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002487 0.000223 -0.000472 Ang= 0.29 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) = -500.492452967 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0095 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 0.000150225 0.000143433 0.000061079 2 6 0.010812212 0.003952270 0.007991572 3 6 0.010876112 -0.004133305 0.007789081 4 6 0.000043648 -0.000077912 -0.000025795 5 6 -0.010453966 -0.004089463 -0.008001142 6 1 -0.000121112 0.000081839 -0.000125984 7 6 -0.011180901 0.004191651 -0.007812369 8 1 0.000091943 -0.000000006 0.000029861 9 1 -0.000028132 0.000000619 -0.000006119 10 1 -0.000030087 -0.000019580 -0.000036744 11 6 -0.000004538 -0.000122874 0.000031038 12 1 0.000007666 0.000006024 0.000009083 13 1 -0.000013983 0.000018495 0.000004430 14 6 0.000054487 0.000117188 -0.000006122 15 1 -0.000089371 -0.000033000 0.000071921 16 1 -0.000009079 -0.000013973 -0.000017330 17 8 -0.000120571 -0.000095311 0.000125647 18 8 0.000115445 -0.000047523 -0.000003163 19 6 0.000054494 0.000225891 -0.000051245 20 1 -0.000022677 0.000011799 -0.000001358 21 1 -0.000081469 -0.000034744 -0.000021087 22 1 -0.000013120 -0.000037917 -0.000003963 23 1 -0.000037227 -0.000043600 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.011180901 RMS 0.003375864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013418446 RMS 0.001306907 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -5.09D-06 DEPred=-2.12D-06 R= 2.40D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 1.4270D+00 1.7878D-01 Trust test= 2.40D+00 RLast= 5.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00544 0.00910 0.01297 0.01893 Eigenvalues --- 0.02130 0.02313 0.02695 0.02755 0.03067 Eigenvalues --- 0.03491 0.03674 0.03854 0.04226 0.04289 Eigenvalues --- 0.05104 0.05237 0.05803 0.06082 0.06247 Eigenvalues --- 0.06960 0.07234 0.07318 0.07912 0.08395 Eigenvalues --- 0.08873 0.09614 0.09925 0.10077 0.10739 Eigenvalues --- 0.11743 0.11937 0.12237 0.13703 0.15342 Eigenvalues --- 0.15657 0.17836 0.19513 0.24416 0.25846 Eigenvalues --- 0.29520 0.29980 0.30562 0.31501 0.32006 Eigenvalues --- 0.32381 0.32528 0.33087 0.33953 0.34631 Eigenvalues --- 0.34846 0.35104 0.35233 0.35265 0.36634 Eigenvalues --- 0.37158 0.40891 0.43008 0.44367 0.45097 Eigenvalues --- 0.481091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.00692090D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82276 -0.86302 -0.65968 0.92384 -0.22389 Iteration 1 RMS(Cart)= 0.00249195 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65683 -0.00040 0.00025 0.00004 0.00029 2.65712 R2 2.63070 -0.00075 -0.00028 -0.00010 -0.00038 2.63032 R3 2.05504 0.00000 0.00002 -0.00003 0.00000 2.05504 R4 4.15739 -0.00850 -0.00001 0.00000 0.00000 4.15739 R5 4.75147 -0.00322 -0.00044 -0.00051 -0.00095 4.75053 R6 2.05796 0.00068 0.00002 -0.00001 0.00000 2.05796 R7 2.86957 0.00043 0.00012 0.00000 0.00011 2.86968 R8 2.65341 -0.00021 0.00024 0.00006 0.00030 2.65370 R9 4.23609 -0.01342 0.00000 0.00000 0.00000 4.23609 R10 2.05761 0.00000 0.00001 -0.00002 -0.00001 2.05760 R11 2.86756 -0.00013 0.00024 0.00005 0.00029 2.86784 R12 2.05542 0.00000 0.00001 0.00000 0.00001 2.05543 R13 2.04964 0.00119 -0.00023 -0.00002 -0.00024 2.04940 R14 2.66692 0.00084 0.00049 -0.00004 0.00044 2.66736 R15 2.63064 -0.00028 -0.00049 0.00008 -0.00042 2.63022 R16 5.02092 -0.00153 -0.00023 0.00021 -0.00002 5.02090 R17 4.50909 -0.00104 0.01048 0.00145 0.01193 4.52102 R18 2.04800 0.00000 -0.00007 0.00008 0.00001 2.04801 R19 2.62358 0.00009 -0.00017 0.00034 0.00017 2.62375 R20 2.07506 0.00001 0.00011 -0.00004 0.00007 2.07513 R21 2.07605 0.00002 0.00006 -0.00002 0.00005 2.07610 R22 2.94438 -0.00045 -0.00033 -0.00003 -0.00036 2.94401 R23 2.07503 -0.00025 0.00017 -0.00007 0.00010 2.07513 R24 2.07547 0.00002 0.00012 -0.00002 0.00010 2.07557 R25 2.68528 0.00027 0.00039 0.00004 0.00042 2.68570 R26 2.68884 0.00020 0.00001 -0.00007 -0.00006 2.68879 R27 2.07765 -0.00001 -0.00025 -0.00002 -0.00027 2.07738 R28 2.07318 0.00000 -0.00005 0.00004 -0.00001 2.07317 A1 2.05797 -0.00023 0.00009 0.00000 0.00009 2.05806 A2 2.09909 0.00010 0.00008 -0.00004 0.00005 2.09914 A3 2.10209 0.00011 0.00040 0.00005 0.00045 2.10254 A4 1.75010 -0.00063 -0.00041 0.00010 -0.00031 1.74979 A5 2.19396 -0.00010 -0.00043 0.00017 -0.00025 2.19371 A6 2.06518 -0.00030 0.00011 -0.00014 -0.00003 2.06515 A7 2.07595 0.00032 -0.00077 -0.00020 -0.00097 2.07498 A8 1.75289 0.00092 0.00026 0.00021 0.00047 1.75336 A9 1.68073 0.00022 0.00116 0.00036 0.00151 1.68224 A10 1.47444 -0.00012 0.00144 0.00015 0.00159 1.47603 A11 2.01585 -0.00028 0.00015 -0.00002 0.00013 2.01598 A12 1.73596 -0.00046 0.00046 0.00008 0.00054 1.73650 A13 2.06831 -0.00019 0.00003 -0.00009 -0.00006 2.06825 A14 2.07932 0.00027 0.00029 0.00004 0.00033 2.07965 A15 1.75813 0.00012 0.00052 0.00011 0.00063 1.75877 A16 1.66975 0.00047 -0.00126 0.00005 -0.00121 1.66854 A17 2.01969 -0.00013 -0.00019 -0.00007 -0.00026 2.01943 A18 2.06173 -0.00008 0.00014 -0.00008 0.00005 2.06178 A19 2.10152 0.00002 0.00022 0.00004 0.00026 2.10178 A20 2.09811 0.00003 -0.00009 -0.00005 -0.00014 2.09798 A21 1.87709 -0.00086 0.00016 -0.00003 0.00013 1.87722 A22 1.86479 -0.00047 0.00044 0.00018 0.00062 1.86541 A23 2.15962 -0.00074 -0.00027 -0.00006 -0.00033 2.15929 A24 1.99375 -0.00035 0.00005 -0.00007 -0.00001 1.99374 A25 1.89110 0.00040 -0.00005 0.00022 0.00016 1.89126 A26 0.91013 0.00070 -0.00061 -0.00004 -0.00065 0.90948 A27 1.33577 -0.00229 0.00034 0.00008 0.00043 1.33620 A28 1.75449 -0.00162 0.00007 0.00055 0.00061 1.75510 A29 1.03731 0.00067 -0.00100 -0.00018 -0.00117 1.03614 A30 1.85899 0.00180 -0.00016 -0.00003 -0.00019 1.85881 A31 1.62311 -0.00036 0.00045 0.00027 0.00072 1.62384 A32 1.86421 -0.00096 0.00114 0.00035 0.00149 1.86570 A33 2.16966 -0.00027 -0.00036 0.00002 -0.00034 2.16932 A34 1.89732 -0.00044 -0.00004 -0.00037 -0.00042 1.89690 A35 1.99938 0.00032 -0.00053 -0.00002 -0.00056 1.99882 A36 1.92151 0.00015 -0.00033 0.00006 -0.00027 1.92124 A37 1.89085 -0.00005 0.00024 0.00004 0.00028 1.89113 A38 1.96094 -0.00016 0.00004 -0.00006 -0.00001 1.96093 A39 1.84253 -0.00003 -0.00030 0.00006 -0.00024 1.84229 A40 1.93740 -0.00011 0.00012 0.00000 0.00013 1.93753 A41 1.90618 0.00021 0.00021 -0.00010 0.00011 1.90629 A42 1.96060 -0.00038 0.00019 -0.00004 0.00016 1.96076 A43 1.91993 0.00053 0.00083 0.00017 0.00099 1.92092 A44 1.89109 0.00007 -0.00077 -0.00011 -0.00088 1.89021 A45 1.93688 -0.00033 0.00007 0.00004 0.00011 1.93700 A46 1.90721 0.00032 -0.00002 -0.00009 -0.00011 1.90709 A47 1.84385 -0.00019 -0.00037 0.00003 -0.00034 1.84351 A48 1.76165 -0.00100 -0.00371 -0.00077 -0.00448 1.75718 A49 1.87582 -0.00027 -0.00019 -0.00013 -0.00033 1.87549 A50 1.87430 0.00009 -0.00030 0.00017 -0.00014 1.87416 A51 1.87800 0.00019 -0.00018 -0.00017 -0.00036 1.87764 A52 1.91311 -0.00023 -0.00020 -0.00008 -0.00028 1.91283 A53 1.92099 0.00006 -0.00012 -0.00026 -0.00037 1.92062 A54 1.91091 -0.00008 -0.00033 0.00045 0.00012 1.91103 A55 1.91771 0.00004 0.00021 0.00027 0.00048 1.91820 A56 1.92257 0.00002 0.00060 -0.00020 0.00040 1.92296 D1 -1.12967 0.00028 -0.00070 -0.00011 -0.00081 -1.13048 D2 -1.16517 0.00023 -0.00089 0.00014 -0.00075 -1.16593 D3 -3.01227 -0.00031 -0.00079 -0.00038 -0.00117 -3.01344 D4 0.67079 0.00026 0.00017 0.00032 0.00049 0.67128 D5 1.77921 0.00023 0.00211 -0.00005 0.00206 1.78127 D6 1.74370 0.00017 0.00192 0.00020 0.00212 1.74582 D7 -0.10339 -0.00036 0.00202 -0.00032 0.00170 -0.10169 D8 -2.70352 0.00021 0.00298 0.00038 0.00336 -2.70016 D9 -0.00951 0.00007 0.00110 0.00026 0.00136 -0.00815 D10 2.90966 -0.00007 0.00244 -0.00019 0.00225 2.91191 D11 -2.91797 0.00013 -0.00167 0.00021 -0.00146 -2.91943 D12 0.00120 -0.00001 -0.00033 -0.00024 -0.00057 0.00063 D13 0.98931 0.00016 0.00071 -0.00029 0.00043 0.98973 D14 -1.03795 0.00036 0.00048 -0.00062 -0.00014 -1.03809 D15 3.11129 -0.00006 0.00078 -0.00033 0.00045 3.11174 D16 1.08403 0.00014 0.00054 -0.00066 -0.00011 1.08392 D17 -1.12228 -0.00009 0.00129 -0.00020 0.00109 -1.12119 D18 3.13364 0.00011 0.00106 -0.00053 0.00052 3.13416 D19 2.42569 0.00015 0.00121 0.00021 0.00142 2.42711 D20 0.29715 -0.00014 0.00120 0.00029 0.00149 0.29864 D21 -0.63235 -0.00032 -0.00311 -0.00093 -0.00404 -0.63640 D22 -2.79923 -0.00002 -0.00396 -0.00109 -0.00505 -2.80428 D23 1.47627 -0.00011 -0.00353 -0.00115 -0.00468 1.47159 D24 1.20777 -0.00085 -0.00311 -0.00065 -0.00375 1.20401 D25 -0.95911 -0.00054 -0.00395 -0.00080 -0.00476 -0.96386 D26 -2.96679 -0.00063 -0.00353 -0.00087 -0.00439 -2.97118 D27 1.60281 -0.00042 -0.00296 -0.00069 -0.00365 1.59916 D28 -0.56406 -0.00011 -0.00381 -0.00085 -0.00465 -0.56872 D29 -2.57175 -0.00021 -0.00338 -0.00091 -0.00429 -2.57603 D30 3.03589 0.00025 -0.00217 -0.00022 -0.00240 3.03350 D31 0.86902 0.00055 -0.00302 -0.00038 -0.00340 0.86562 D32 -1.13867 0.00046 -0.00259 -0.00044 -0.00303 -1.14170 D33 1.12441 0.00001 -0.00083 -0.00013 -0.00096 1.12345 D34 -1.79521 0.00015 -0.00221 0.00031 -0.00190 -1.79711 D35 3.00555 -0.00021 0.00009 0.00002 0.00010 3.00565 D36 0.08593 -0.00006 -0.00129 0.00046 -0.00083 0.08510 D37 -0.65548 -0.00035 0.00030 -0.00025 0.00004 -0.65543 D38 2.70809 -0.00021 -0.00108 0.00019 -0.00089 2.70719 D39 -0.98283 -0.00032 0.00098 -0.00031 0.00067 -0.98216 D40 3.08070 -0.00040 0.00123 -0.00044 0.00079 3.08149 D41 1.04252 -0.00041 0.00140 -0.00059 0.00081 1.04333 D42 -3.10521 -0.00001 0.00065 -0.00028 0.00036 -3.10485 D43 0.95831 -0.00009 0.00089 -0.00040 0.00049 0.95880 D44 -1.07987 -0.00010 0.00106 -0.00056 0.00050 -1.07937 D45 1.12615 -0.00002 0.00106 -0.00024 0.00082 1.12697 D46 -1.09351 -0.00010 0.00131 -0.00036 0.00095 -1.09256 D47 -3.13169 -0.00011 0.00148 -0.00052 0.00096 -3.13073 D48 2.79266 0.00006 -0.00329 -0.00039 -0.00368 2.78898 D49 -1.48370 0.00008 -0.00369 -0.00027 -0.00396 -1.48766 D50 0.62369 0.00021 -0.00324 -0.00040 -0.00363 0.62005 D51 0.97486 0.00025 -0.00314 -0.00053 -0.00367 0.97120 D52 2.98169 0.00026 -0.00354 -0.00041 -0.00394 2.97775 D53 -1.19411 0.00039 -0.00309 -0.00054 -0.00362 -1.19773 D54 -0.85436 -0.00010 -0.00303 -0.00066 -0.00369 -0.85805 D55 1.15247 -0.00008 -0.00343 -0.00054 -0.00397 1.14850 D56 -3.02333 0.00005 -0.00297 -0.00067 -0.00364 -3.02697 D57 2.33365 0.00070 -0.00019 -0.00017 -0.00035 2.33330 D58 1.37710 0.00019 0.00081 0.00023 0.00103 1.37813 D59 -1.58096 -0.00007 -0.00056 0.00005 -0.00051 -1.58146 D60 -2.53750 -0.00059 0.00044 0.00044 0.00088 -2.53663 D61 -0.00260 0.00012 -0.00081 0.00034 -0.00047 -0.00307 D62 1.83988 0.00094 -0.00051 0.00068 0.00016 1.84004 D63 -2.00561 0.00052 -0.00203 0.00013 -0.00190 -2.00751 D64 -1.86970 -0.00165 -0.00055 0.00075 0.00021 -1.86949 D65 -0.02722 -0.00083 -0.00025 0.00109 0.00084 -0.02638 D66 2.41047 -0.00125 -0.00177 0.00054 -0.00122 2.40925 D67 2.00729 -0.00067 -0.00025 0.00065 0.00040 2.00770 D68 -2.43342 0.00015 0.00005 0.00099 0.00103 -2.43238 D69 0.00428 -0.00027 -0.00147 0.00044 -0.00103 0.00325 D70 1.94123 -0.00098 -0.00191 -0.00140 -0.00331 1.93792 D71 -2.55992 0.00117 -0.00188 -0.00166 -0.00353 -2.56345 D72 -0.07668 0.00007 -0.00229 -0.00157 -0.00386 -0.08054 D73 -0.42298 0.00017 -0.00149 -0.00038 -0.00187 -0.42486 D74 0.26543 -0.00140 -0.00201 -0.00083 -0.00284 0.26259 D75 -0.91037 0.00000 -0.00194 -0.00046 -0.00240 -0.91278 D76 -1.92987 -0.00102 0.00424 0.00092 0.00517 -1.92470 D77 0.06974 0.00037 0.00462 0.00089 0.00551 0.07525 D78 2.58309 -0.00023 0.00333 0.00043 0.00376 2.58685 D79 0.00281 0.00005 0.00431 0.00093 0.00524 0.00805 D80 2.16025 0.00022 0.00559 0.00115 0.00674 2.16699 D81 -2.09651 -0.00002 0.00517 0.00115 0.00632 -2.09019 D82 -2.15733 0.00005 0.00462 0.00089 0.00551 -2.15183 D83 0.00011 0.00022 0.00590 0.00111 0.00701 0.00711 D84 2.02653 -0.00001 0.00547 0.00112 0.00659 2.03312 D85 2.10135 0.00002 0.00478 0.00087 0.00566 2.10701 D86 -2.02439 0.00019 0.00606 0.00110 0.00716 -2.01724 D87 0.00203 -0.00004 0.00564 0.00110 0.00674 0.00877 D88 0.60787 -0.00033 0.00209 0.00054 0.00263 0.61050 D89 -1.57269 0.00001 0.00119 0.00043 0.00163 -1.57106 D90 2.64532 -0.00009 0.00139 0.00051 0.00190 2.64722 D91 0.11906 0.00017 0.00511 0.00210 0.00721 0.12627 D92 2.19575 0.00005 0.00449 0.00249 0.00698 2.20274 D93 -1.97029 -0.00003 0.00504 0.00202 0.00706 -1.96323 D94 -0.11636 -0.00036 -0.00599 -0.00185 -0.00785 -0.12421 D95 -2.19446 -0.00015 -0.00545 -0.00191 -0.00736 -2.20182 D96 1.97507 -0.00015 -0.00612 -0.00211 -0.00823 1.96684 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.014696 0.001800 NO RMS Displacement 0.002492 0.001200 NO Predicted change in Energy=-9.232234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713187 -0.674072 -1.537603 2 6 0 -1.014176 -1.353573 -0.343964 3 6 0 -1.055872 1.358285 -0.310948 4 6 0 -0.730093 0.717581 -1.517333 5 6 0 0.681313 -0.719135 0.906150 6 1 0 0.387164 -1.342980 1.743061 7 6 0 0.679391 0.691917 0.941958 8 1 0 0.363557 1.280643 1.795299 9 1 0 -0.946550 2.439965 -0.251087 10 1 0 -0.885212 -2.434630 -0.318185 11 6 0 -2.123930 0.754222 0.582059 12 1 0 -2.017399 1.133846 1.606944 13 1 0 -3.104721 1.109036 0.236913 14 6 0 -2.104572 -0.803384 0.558469 15 1 0 -1.995493 -1.210662 1.572411 16 1 0 -3.072734 -1.172413 0.194005 17 8 0 1.839867 -1.139736 0.259546 18 8 0 1.829648 1.154287 0.316777 19 6 0 2.513671 0.021623 -0.206361 20 1 0 -0.302844 1.285648 -2.340631 21 1 0 -0.272306 -1.207998 -2.376148 22 1 0 3.550388 0.018008 0.159248 23 1 0 2.499238 0.050198 -1.302970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406090 0.000000 3 C 2.398456 2.712379 0.000000 4 C 1.391903 2.397326 1.404279 0.000000 5 C 2.813999 2.199996 2.968975 3.151110 0.000000 6 H 3.524339 2.513870 3.687566 4.015513 1.084493 7 C 3.154905 2.950559 2.241642 2.834681 1.411508 8 H 4.011050 3.662470 2.541079 3.533644 2.211485 9 H 3.377396 3.795276 1.088837 2.148683 3.737519 10 H 2.148520 1.089028 3.796759 3.376159 2.626008 11 C 2.919450 2.555752 1.517597 2.520232 3.185154 12 H 3.854570 3.316587 2.157131 3.404635 3.347790 13 H 3.470997 3.282109 2.135430 2.978167 4.257246 14 C 2.519165 1.518570 2.555087 2.917444 2.808760 15 H 3.406527 2.157754 3.321057 3.855629 2.801926 16 H 2.968884 2.135390 3.275232 3.462474 3.847789 17 O 3.156687 2.924981 3.866637 3.634779 1.391852 18 O 3.639729 3.848802 2.960047 3.179142 2.275026 19 C 3.559327 3.788906 3.813036 3.567213 2.268025 20 H 2.157252 3.384990 2.166089 1.087686 3.940725 21 H 1.087478 2.168255 3.385976 2.157541 3.452804 22 H 4.640727 4.792672 4.820276 4.650037 3.054969 23 H 3.301408 3.903120 3.915866 3.304532 2.962590 6 7 8 9 10 6 H 0.000000 7 C 2.206348 0.000000 8 H 2.624249 1.083761 0.000000 9 H 4.479519 2.668841 2.692230 0.000000 10 H 2.656948 3.716348 4.453031 4.875442 0.000000 11 C 3.471567 2.827016 2.817208 2.218577 3.537462 12 H 3.454724 2.812505 2.392902 2.510964 4.209749 13 H 4.524835 3.871768 3.806175 2.582095 4.218048 14 C 2.811257 3.183306 3.458985 3.537754 2.217279 15 H 2.392422 3.342496 3.438225 4.213372 2.511011 16 H 3.794676 4.256008 4.515498 4.215215 2.576972 17 O 2.086258 2.273180 3.224324 4.564989 3.071901 18 O 3.217357 1.388426 2.086004 3.111706 4.544663 19 C 3.191303 2.265505 3.196054 4.221790 4.195007 20 H 4.905338 3.477455 4.189276 2.472448 4.274331 21 H 4.173847 3.940207 4.898838 4.275291 2.472951 22 H 3.790348 3.051133 3.798263 5.124130 5.090964 23 H 3.959811 2.960295 3.959090 4.323298 4.312618 11 12 13 14 15 11 C 0.000000 12 H 1.098113 0.000000 13 H 1.098622 1.749248 0.000000 14 C 1.557905 2.204485 2.181983 0.000000 15 H 2.204101 2.344864 2.897403 1.098113 0.000000 16 H 2.182370 2.903267 2.282077 1.098342 1.749833 17 O 4.404859 4.675806 5.431984 3.970024 4.054458 18 O 3.982613 4.057674 4.935223 4.401020 4.669186 19 C 4.760846 5.005568 5.739799 4.753290 5.001511 20 H 3.484377 4.306517 3.811226 4.001882 4.940498 21 H 4.003723 4.939088 4.496589 3.483229 4.308189 22 H 5.737479 5.860134 6.744395 5.728231 5.853499 23 H 5.042090 5.481049 5.907347 5.038713 5.482717 16 17 18 19 20 16 H 0.000000 17 O 4.913147 0.000000 18 O 5.427887 2.294759 0.000000 19 C 5.726599 1.421209 1.422845 0.000000 20 H 4.487620 4.151460 3.409780 3.753083 0.000000 21 H 3.801230 3.378286 4.153365 3.739199 2.494086 22 H 6.729343 2.067925 2.068065 1.099302 4.764841 23 H 5.897677 2.071755 2.071459 1.097076 3.233380 21 22 23 21 H 0.000000 22 H 4.748085 0.000000 23 H 3.227418 1.801120 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 -0.806054 0.694931 1.480658 2 6 0 -1.040918 1.354583 0.261319 3 6 0 -1.071343 -1.357616 0.268525 4 6 0 -0.816994 -0.696929 1.481290 5 6 0 0.725179 0.708228 -0.880219 6 1 0 0.477021 1.317778 -1.742189 7 6 0 0.730150 -0.703204 -0.893941 8 1 0 0.465447 -1.306417 -1.754526 9 1 0 -0.955072 -2.439609 0.231954 10 1 0 -0.914412 2.435660 0.225964 11 6 0 -2.088886 -0.772060 -0.693156 12 1 0 -1.922862 -1.167024 -1.704240 13 1 0 -3.086515 -1.125734 -0.398838 14 6 0 -2.076257 0.785793 -0.692939 15 1 0 -1.911018 1.177810 -1.705297 16 1 0 -3.064866 1.156224 -0.389971 17 8 0 1.843579 1.143785 -0.175435 18 8 0 1.844522 -1.150871 -0.197165 19 6 0 2.493747 -0.007305 0.346205 20 1 0 -0.435371 -1.250344 2.336368 21 1 0 -0.415478 1.243662 2.334445 22 1 0 3.549583 -0.004860 0.040149 23 1 0 2.416990 -0.018980 1.440530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9369697 1.0046979 0.9379156 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4548007077 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= 1.16D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001068 0.000086 -0.000190 Ang= 0.12 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) = -500.492455116 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0095 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 0.000004040 0.000022054 0.000010122 2 6 0.010903009 0.004050394 0.008005232 3 6 0.010922105 -0.004185980 0.007905673 4 6 -0.000001160 -0.000001735 -0.000020018 5 6 -0.010693404 -0.004050769 -0.008000866 6 1 -0.000107341 0.000031093 -0.000052930 7 6 -0.011111166 0.004132173 -0.007899441 8 1 0.000074317 0.000004134 0.000016376 9 1 -0.000011767 0.000003196 0.000000376 10 1 -0.000022910 -0.000012182 -0.000031480 11 6 -0.000008319 -0.000009249 0.000003228 12 1 0.000005206 0.000001205 -0.000000414 13 1 0.000000539 0.000004683 -0.000002907 14 6 0.000004790 0.000010023 0.000009853 15 1 0.000000345 -0.000016676 0.000024728 16 1 0.000000754 -0.000001474 -0.000006593 17 8 -0.000018176 -0.000070382 0.000115317 18 8 0.000127441 -0.000015574 -0.000053234 19 6 -0.000056379 0.000118740 -0.000006245 20 1 0.000007098 0.000001600 0.000006616 21 1 -0.000010605 -0.000009475 -0.000003918 22 1 -0.000004420 -0.000009937 -0.000005572 23 1 -0.000003996 0.000004138 -0.000013899 ------------------------------------------------------------------- Cartesian Forces: Max 0.011111166 RMS 0.003397497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013496718 RMS 0.001313776 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -2.15D-06 DEPred=-9.23D-07 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 1.4270D+00 1.1268D-01 Trust test= 2.33D+00 RLast= 3.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00574 0.00909 0.01462 0.01495 Eigenvalues --- 0.01943 0.02145 0.02668 0.02831 0.03041 Eigenvalues --- 0.03432 0.03659 0.03780 0.04132 0.04308 Eigenvalues --- 0.04966 0.05191 0.05725 0.06079 0.06271 Eigenvalues --- 0.06989 0.07230 0.07278 0.07813 0.08379 Eigenvalues --- 0.08922 0.09659 0.09807 0.10060 0.10496 Eigenvalues --- 0.11692 0.11907 0.12184 0.13721 0.15331 Eigenvalues --- 0.15585 0.17751 0.19645 0.24436 0.25774 Eigenvalues --- 0.29019 0.29984 0.30536 0.31503 0.31993 Eigenvalues --- 0.32381 0.32540 0.33080 0.33946 0.34634 Eigenvalues --- 0.34843 0.35053 0.35233 0.35266 0.36413 Eigenvalues --- 0.37173 0.39724 0.43203 0.44809 0.45101 Eigenvalues --- 0.480681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.95827705D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48011 -0.35910 -0.43350 0.49285 -0.18035 Iteration 1 RMS(Cart)= 0.00141018 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65712 -0.00042 0.00009 0.00006 0.00015 2.65728 R2 2.63032 -0.00070 -0.00015 -0.00002 -0.00016 2.63015 R3 2.05504 0.00000 0.00000 0.00002 0.00001 2.05505 R4 4.15739 -0.00854 0.00000 0.00000 0.00000 4.15739 R5 4.75053 -0.00320 -0.00062 -0.00031 -0.00093 4.74959 R6 2.05796 0.00068 0.00002 0.00001 0.00003 2.05799 R7 2.86968 0.00042 0.00011 -0.00003 0.00008 2.86976 R8 2.65370 -0.00023 0.00009 0.00005 0.00014 2.65384 R9 4.23609 -0.01350 0.00000 0.00000 0.00000 4.23609 R10 2.05760 0.00000 -0.00001 0.00001 0.00000 2.05760 R11 2.86784 -0.00017 0.00019 -0.00004 0.00015 2.86800 R12 2.05543 0.00000 0.00001 -0.00001 0.00000 2.05543 R13 2.04940 0.00123 -0.00013 -0.00003 -0.00016 2.04924 R14 2.66736 0.00081 0.00003 0.00008 0.00011 2.66748 R15 2.63022 -0.00021 -0.00034 -0.00004 -0.00037 2.62984 R16 5.02090 -0.00154 0.00059 0.00009 0.00069 5.02159 R17 4.52102 -0.00109 0.00323 0.00017 0.00340 4.52442 R18 2.04801 -0.00001 0.00000 -0.00001 -0.00001 2.04800 R19 2.62375 0.00009 0.00019 0.00016 0.00036 2.62410 R20 2.07513 0.00000 0.00002 -0.00001 0.00002 2.07515 R21 2.07610 0.00000 0.00002 -0.00001 0.00001 2.07611 R22 2.94401 -0.00039 -0.00022 0.00009 -0.00013 2.94388 R23 2.07513 -0.00028 0.00005 0.00001 0.00005 2.07519 R24 2.07557 0.00000 0.00002 0.00001 0.00003 2.07559 R25 2.68570 0.00023 0.00030 0.00010 0.00039 2.68609 R26 2.68879 0.00017 -0.00023 -0.00012 -0.00035 2.68843 R27 2.07738 -0.00001 -0.00008 -0.00005 -0.00013 2.07725 R28 2.07317 0.00001 0.00001 0.00004 0.00005 2.07322 A1 2.05806 -0.00025 0.00015 0.00000 0.00014 2.05820 A2 2.09914 0.00013 -0.00011 0.00003 -0.00009 2.09905 A3 2.10254 0.00010 0.00034 -0.00008 0.00025 2.10280 A4 1.74979 -0.00062 -0.00027 0.00024 -0.00003 1.74976 A5 2.19371 -0.00008 -0.00022 0.00029 0.00007 2.19378 A6 2.06515 -0.00030 -0.00016 0.00000 -0.00016 2.06499 A7 2.07498 0.00033 -0.00028 -0.00017 -0.00045 2.07453 A8 1.75336 0.00092 0.00050 0.00004 0.00053 1.75390 A9 1.68224 0.00021 0.00049 0.00011 0.00060 1.68284 A10 1.47603 -0.00013 0.00039 -0.00011 0.00028 1.47631 A11 2.01598 -0.00028 0.00008 -0.00003 0.00004 2.01602 A12 1.73650 -0.00046 0.00000 0.00003 0.00002 1.73652 A13 2.06825 -0.00019 0.00001 -0.00002 -0.00001 2.06824 A14 2.07965 0.00027 0.00013 0.00000 0.00013 2.07978 A15 1.75877 0.00011 0.00034 0.00005 0.00039 1.75915 A16 1.66854 0.00049 -0.00039 0.00005 -0.00034 1.66820 A17 2.01943 -0.00013 -0.00011 -0.00005 -0.00016 2.01927 A18 2.06178 -0.00007 -0.00004 -0.00003 -0.00006 2.06172 A19 2.10178 0.00001 0.00020 -0.00004 0.00016 2.10194 A20 2.09798 0.00003 -0.00009 0.00000 -0.00008 2.09789 A21 1.87722 -0.00086 -0.00003 -0.00006 -0.00009 1.87713 A22 1.86541 -0.00047 0.00007 0.00024 0.00031 1.86573 A23 2.15929 -0.00072 -0.00020 0.00011 -0.00009 2.15920 A24 1.99374 -0.00037 0.00026 -0.00015 0.00011 1.99385 A25 1.89126 0.00038 0.00016 0.00004 0.00019 1.89146 A26 0.90948 0.00069 -0.00011 0.00005 -0.00006 0.90943 A27 1.33620 -0.00231 0.00016 -0.00001 0.00016 1.33636 A28 1.75510 -0.00166 0.00055 0.00051 0.00106 1.75617 A29 1.03614 0.00066 -0.00033 -0.00005 -0.00038 1.03576 A30 1.85881 0.00182 0.00007 0.00003 0.00010 1.85891 A31 1.62384 -0.00038 0.00046 0.00018 0.00064 1.62448 A32 1.86570 -0.00097 0.00030 0.00033 0.00063 1.86633 A33 2.16932 -0.00028 -0.00003 -0.00011 -0.00014 2.16917 A34 1.89690 -0.00042 -0.00024 -0.00003 -0.00027 1.89663 A35 1.99882 0.00031 -0.00028 -0.00022 -0.00051 1.99831 A36 1.92124 0.00014 -0.00018 0.00001 -0.00017 1.92107 A37 1.89113 -0.00004 0.00006 -0.00002 0.00004 1.89117 A38 1.96093 -0.00017 0.00005 -0.00002 0.00003 1.96095 A39 1.84229 -0.00003 -0.00013 0.00006 -0.00007 1.84222 A40 1.93753 -0.00011 0.00009 0.00000 0.00009 1.93762 A41 1.90629 0.00022 0.00010 -0.00003 0.00007 1.90637 A42 1.96076 -0.00039 0.00005 -0.00002 0.00003 1.96080 A43 1.92092 0.00053 0.00028 0.00011 0.00039 1.92131 A44 1.89021 0.00008 -0.00035 -0.00005 -0.00040 1.88981 A45 1.93700 -0.00033 0.00007 0.00000 0.00007 1.93707 A46 1.90709 0.00033 0.00005 -0.00005 0.00000 1.90709 A47 1.84351 -0.00019 -0.00013 0.00000 -0.00012 1.84338 A48 1.75718 -0.00097 -0.00143 -0.00041 -0.00184 1.75533 A49 1.87549 -0.00029 -0.00017 -0.00020 -0.00037 1.87512 A50 1.87416 0.00008 -0.00002 -0.00015 -0.00017 1.87399 A51 1.87764 0.00022 -0.00018 0.00010 -0.00007 1.87757 A52 1.91283 -0.00022 -0.00013 -0.00016 -0.00028 1.91254 A53 1.92062 0.00010 -0.00011 0.00012 0.00001 1.92063 A54 1.91103 -0.00012 0.00011 -0.00010 0.00002 1.91105 A55 1.91820 0.00001 0.00029 -0.00003 0.00025 1.91845 A56 1.92296 0.00000 0.00001 0.00006 0.00007 1.92304 D1 -1.13048 0.00030 -0.00048 0.00002 -0.00046 -1.13093 D2 -1.16593 0.00024 -0.00029 0.00032 0.00004 -1.16589 D3 -3.01344 -0.00030 -0.00084 -0.00018 -0.00101 -3.01445 D4 0.67128 0.00028 -0.00015 0.00024 0.00009 0.67137 D5 1.78127 0.00021 0.00134 -0.00029 0.00105 1.78232 D6 1.74582 0.00014 0.00153 0.00002 0.00154 1.74736 D7 -0.10169 -0.00039 0.00098 -0.00048 0.00049 -0.10120 D8 -2.70016 0.00019 0.00167 -0.00007 0.00160 -2.69856 D9 -0.00815 0.00007 0.00064 0.00017 0.00081 -0.00734 D10 2.91191 -0.00010 0.00102 -0.00018 0.00084 2.91275 D11 -2.91943 0.00016 -0.00112 0.00047 -0.00065 -2.92008 D12 0.00063 -0.00001 -0.00074 0.00011 -0.00063 0.00000 D13 0.98973 0.00015 0.00002 -0.00062 -0.00060 0.98914 D14 -1.03809 0.00037 -0.00018 -0.00076 -0.00094 -1.03903 D15 3.11174 -0.00008 -0.00008 -0.00053 -0.00061 3.11114 D16 1.08392 0.00015 -0.00028 -0.00067 -0.00095 1.08297 D17 -1.12119 -0.00011 0.00024 -0.00052 -0.00028 -1.12148 D18 3.13416 0.00012 0.00004 -0.00066 -0.00062 3.13354 D19 2.42711 0.00015 0.00039 0.00001 0.00041 2.42752 D20 0.29864 -0.00014 0.00052 0.00022 0.00074 0.29938 D21 -0.63640 -0.00034 -0.00110 -0.00068 -0.00178 -0.63818 D22 -2.80428 -0.00003 -0.00143 -0.00075 -0.00218 -2.80646 D23 1.47159 -0.00013 -0.00124 -0.00079 -0.00202 1.46957 D24 1.20401 -0.00085 -0.00120 -0.00038 -0.00158 1.20244 D25 -0.96386 -0.00054 -0.00153 -0.00045 -0.00198 -0.96585 D26 -2.97118 -0.00063 -0.00134 -0.00049 -0.00182 -2.97300 D27 1.59916 -0.00042 -0.00120 -0.00046 -0.00166 1.59750 D28 -0.56872 -0.00010 -0.00154 -0.00053 -0.00206 -0.57078 D29 -2.57603 -0.00020 -0.00134 -0.00056 -0.00191 -2.57794 D30 3.03350 0.00024 -0.00036 -0.00029 -0.00065 3.03285 D31 0.86562 0.00055 -0.00069 -0.00036 -0.00105 0.86457 D32 -1.14170 0.00045 -0.00050 -0.00039 -0.00089 -1.14259 D33 1.12345 0.00000 -0.00039 -0.00010 -0.00049 1.12296 D34 -1.79711 0.00017 -0.00081 0.00026 -0.00055 -1.79766 D35 3.00565 -0.00022 0.00001 -0.00003 -0.00002 3.00563 D36 0.08510 -0.00005 -0.00041 0.00033 -0.00008 0.08502 D37 -0.65543 -0.00037 0.00003 -0.00017 -0.00014 -0.65558 D38 2.70719 -0.00020 -0.00039 0.00019 -0.00020 2.70699 D39 -0.98216 -0.00033 0.00003 -0.00054 -0.00051 -0.98267 D40 3.08149 -0.00041 -0.00014 -0.00050 -0.00065 3.08085 D41 1.04333 -0.00040 -0.00007 -0.00040 -0.00047 1.04285 D42 -3.10485 -0.00001 -0.00009 -0.00054 -0.00063 -3.10548 D43 0.95880 -0.00009 -0.00026 -0.00051 -0.00077 0.95803 D44 -1.07937 -0.00008 -0.00019 -0.00041 -0.00059 -1.07996 D45 1.12697 -0.00003 0.00006 -0.00052 -0.00045 1.12652 D46 -1.09256 -0.00010 -0.00011 -0.00048 -0.00059 -1.09315 D47 -3.13073 -0.00009 -0.00004 -0.00038 -0.00042 -3.13115 D48 2.78898 0.00006 -0.00124 -0.00031 -0.00155 2.78742 D49 -1.48766 0.00008 -0.00146 -0.00024 -0.00171 -1.48936 D50 0.62005 0.00022 -0.00127 -0.00030 -0.00157 0.61849 D51 0.97120 0.00025 -0.00104 -0.00037 -0.00141 0.96979 D52 2.97775 0.00027 -0.00126 -0.00030 -0.00156 2.97619 D53 -1.19773 0.00041 -0.00106 -0.00036 -0.00142 -1.19915 D54 -0.85805 -0.00010 -0.00119 -0.00044 -0.00163 -0.85968 D55 1.14850 -0.00008 -0.00142 -0.00037 -0.00179 1.14671 D56 -3.02697 0.00006 -0.00122 -0.00043 -0.00165 -3.02862 D57 2.33330 0.00072 -0.00033 -0.00004 -0.00036 2.33293 D58 1.37813 0.00021 0.00020 0.00024 0.00044 1.37857 D59 -1.58146 -0.00008 0.00005 -0.00003 0.00001 -1.58145 D60 -2.53663 -0.00060 0.00058 0.00024 0.00082 -2.53581 D61 -0.00307 0.00014 0.00000 0.00064 0.00064 -0.00243 D62 1.84004 0.00095 0.00064 0.00085 0.00149 1.84153 D63 -2.00751 0.00054 -0.00027 0.00026 -0.00001 -2.00752 D64 -1.86949 -0.00166 0.00055 0.00085 0.00140 -1.86809 D65 -0.02638 -0.00085 0.00119 0.00106 0.00224 -0.02414 D66 2.40925 -0.00127 0.00028 0.00046 0.00075 2.41000 D67 2.00770 -0.00066 0.00014 0.00092 0.00106 2.00875 D68 -2.43238 0.00015 0.00078 0.00113 0.00191 -2.43048 D69 0.00325 -0.00026 -0.00013 0.00053 0.00041 0.00366 D70 1.93792 -0.00100 -0.00167 -0.00133 -0.00300 1.93491 D71 -2.56345 0.00116 -0.00190 -0.00146 -0.00336 -2.56681 D72 -0.08054 0.00006 -0.00174 -0.00141 -0.00315 -0.08370 D73 -0.42486 0.00017 -0.00067 -0.00028 -0.00094 -0.42580 D74 0.26259 -0.00139 -0.00113 -0.00071 -0.00184 0.26076 D75 -0.91278 0.00000 -0.00079 -0.00032 -0.00110 -0.91388 D76 -1.92470 -0.00105 0.00184 0.00038 0.00222 -1.92248 D77 0.07525 0.00037 0.00196 0.00057 0.00253 0.07778 D78 2.58685 -0.00023 0.00126 0.00008 0.00135 2.58820 D79 0.00805 0.00004 0.00170 0.00067 0.00238 0.01043 D80 2.16699 0.00020 0.00216 0.00080 0.00296 2.16995 D81 -2.09019 -0.00003 0.00207 0.00078 0.00285 -2.08734 D82 -2.15183 0.00006 0.00183 0.00068 0.00251 -2.14932 D83 0.00711 0.00021 0.00229 0.00081 0.00309 0.01021 D84 2.03312 -0.00001 0.00220 0.00078 0.00298 2.03610 D85 2.10701 0.00002 0.00188 0.00062 0.00250 2.10951 D86 -2.01724 0.00018 0.00233 0.00075 0.00308 -2.01415 D87 0.00877 -0.00005 0.00225 0.00073 0.00298 0.01174 D88 0.61050 -0.00033 0.00092 0.00044 0.00137 0.61187 D89 -1.57106 0.00002 0.00060 0.00039 0.00100 -1.57006 D90 2.64722 -0.00008 0.00058 0.00044 0.00103 2.64825 D91 0.12627 0.00017 0.00293 0.00177 0.00470 0.13097 D92 2.20274 0.00004 0.00290 0.00162 0.00452 2.20726 D93 -1.96323 -0.00003 0.00276 0.00168 0.00443 -1.95880 D94 -0.12421 -0.00036 -0.00301 -0.00144 -0.00446 -0.12866 D95 -2.20182 -0.00016 -0.00282 -0.00126 -0.00408 -2.20590 D96 1.96684 -0.00010 -0.00309 -0.00125 -0.00434 1.96249 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009270 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-4.484200D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711692 -0.674025 -1.537113 2 6 0 -1.013148 -1.353628 -0.343555 3 6 0 -1.055701 1.358300 -0.310885 4 6 0 -0.729520 0.717535 -1.517217 5 6 0 0.681495 -0.718613 0.907417 6 1 0 0.386152 -1.341871 1.744238 7 6 0 0.679483 0.692518 0.942441 8 1 0 0.364249 1.281561 1.795778 9 1 0 -0.947092 2.440065 -0.251255 10 1 0 -0.884321 -2.434722 -0.318013 11 6 0 -2.123475 0.753909 0.582376 12 1 0 -2.015961 1.132742 1.607461 13 1 0 -3.104362 1.109523 0.238306 14 6 0 -2.104832 -0.803617 0.557497 15 1 0 -1.998278 -1.211899 1.571334 16 1 0 -3.072390 -1.171863 0.190599 17 8 0 1.840542 -1.139730 0.262460 18 8 0 1.830422 1.154296 0.317660 19 6 0 2.512594 0.021462 -0.207013 20 1 0 -0.302747 1.285810 -2.340617 21 1 0 -0.271092 -1.208126 -2.375702 22 1 0 3.550490 0.018088 0.155030 23 1 0 2.494333 0.048958 -1.303618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406171 0.000000 3 C 2.398400 2.712459 0.000000 4 C 1.391816 2.397425 1.404354 0.000000 5 C 2.814015 2.199998 2.969120 3.151560 0.000000 6 H 3.523995 2.513376 3.686922 4.015341 1.084411 7 C 3.154520 2.950509 2.241641 2.834754 1.411567 8 H 4.011250 3.663085 2.541687 3.534174 2.211453 9 H 3.377336 3.795391 1.088837 2.148745 3.737922 10 H 2.148501 1.089042 3.796898 3.376207 2.626497 11 C 2.919651 2.555757 1.517678 2.520462 3.184624 12 H 3.854072 3.315741 2.157088 3.404547 3.345720 13 H 3.472467 3.283117 2.135536 2.979159 4.257053 14 C 2.518933 1.518612 2.555122 2.917160 2.809499 15 H 3.406913 2.158094 3.322217 3.856372 2.804514 16 H 2.967444 2.135143 3.274179 3.460563 3.848495 17 O 3.157411 2.925159 3.867441 3.636193 1.391654 18 O 3.639407 3.848738 2.960809 3.179754 2.275003 19 C 3.556527 3.786868 3.811909 3.565453 2.267727 20 H 2.157269 3.385198 2.166104 1.087686 3.941595 21 H 1.087486 2.168280 3.386093 2.157621 3.453392 22 H 4.637732 4.791345 4.819775 4.648023 3.056133 23 H 3.294817 3.897614 3.911858 3.299371 2.960443 6 7 8 9 10 6 H 0.000000 7 C 2.206278 0.000000 8 H 2.624029 1.083756 0.000000 9 H 4.479126 2.669190 2.692971 0.000000 10 H 2.657311 3.716700 4.453964 4.875648 0.000000 11 C 3.469935 2.826658 2.817717 2.218544 3.537453 12 H 3.451458 2.810955 2.392281 2.511255 4.208902 13 H 4.523368 3.871329 3.806123 2.581439 4.218975 14 C 2.811240 3.184182 3.460876 3.537783 2.217356 15 H 2.394221 3.345552 3.442274 4.214696 2.511141 16 H 3.795288 4.256494 4.517341 4.214041 2.577042 17 O 2.086091 2.273228 3.223842 4.566151 3.072268 18 O 3.217436 1.388615 2.085832 3.113109 4.544773 19 C 3.191834 2.265360 3.195998 4.221495 4.193350 20 H 4.905643 3.477822 4.189829 2.472431 4.274519 21 H 4.174178 3.940320 4.899331 4.275459 2.472786 22 H 3.793165 3.052466 3.800072 5.124381 5.089950 23 H 3.958315 2.958485 3.957629 4.320679 4.307596 11 12 13 14 15 11 C 0.000000 12 H 1.098122 0.000000 13 H 1.098628 1.749212 0.000000 14 C 1.557836 2.204497 2.181983 0.000000 15 H 2.204113 2.344986 2.896444 1.098141 0.000000 16 H 2.182321 2.904263 2.282109 1.098357 1.749786 17 O 4.404731 4.673946 5.432477 3.970642 4.056464 18 O 3.982925 4.056934 4.935626 4.401951 4.672208 19 C 4.759491 5.003505 5.738674 4.752457 5.003164 20 H 3.484518 4.306490 3.811951 4.001535 4.941330 21 H 4.003890 4.938606 4.497995 3.482799 4.308396 22 H 5.737416 5.859810 6.744273 5.728860 5.857269 23 H 5.037667 5.476470 5.903196 5.034178 5.480754 16 17 18 19 20 16 H 0.000000 17 O 4.913563 0.000000 18 O 5.428142 2.294713 0.000000 19 C 5.724872 1.421416 1.422657 0.000000 20 H 4.485324 4.153666 3.410886 3.751932 0.000000 21 H 3.799274 3.379878 4.153505 3.736845 2.494384 22 H 6.729025 2.067850 2.067861 1.099234 4.762647 23 H 5.891646 2.071961 2.071495 1.097102 3.229370 21 22 23 21 H 0.000000 22 H 4.744755 0.000000 23 H 3.221367 1.801131 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 -0.805232 0.694108 1.480819 2 6 0 -1.040289 1.354493 0.261821 3 6 0 -1.071496 -1.357780 0.267896 4 6 0 -0.817066 -0.697658 1.481038 5 6 0 0.725317 0.708204 -0.880516 6 1 0 0.476157 1.317606 -1.742197 7 6 0 0.730207 -0.703289 -0.894198 8 1 0 0.466337 -1.306373 -1.755121 9 1 0 -0.955904 -2.439834 0.230978 10 1 0 -0.913963 2.435632 0.227292 11 6 0 -2.088527 -0.771430 -0.693973 12 1 0 -1.921248 -1.165065 -1.705378 13 1 0 -3.086246 -1.126108 -0.401153 14 6 0 -2.076739 0.786360 -0.691687 15 1 0 -1.913793 1.179909 -1.703854 16 1 0 -3.064969 1.155853 -0.386293 17 8 0 1.844114 1.143923 -0.176852 18 8 0 1.845125 -1.150694 -0.197751 19 6 0 2.492239 -0.007204 0.347802 20 1 0 -0.436115 -1.251716 2.335998 21 1 0 -0.415169 1.242580 2.335017 22 1 0 3.549124 -0.004746 0.045640 23 1 0 2.411388 -0.018394 1.441864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9367372 1.0047686 0.9380286 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4583081262 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= 1.16D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 0.000019 0.000008 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492455938 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0095 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 -0.000074505 -0.000038113 -0.000019583 2 6 0.010911487 0.004098631 0.007986321 3 6 0.010942588 -0.004219714 0.007953922 4 6 -0.000005367 0.000024247 -0.000003820 5 6 -0.010834147 -0.004041425 -0.007999762 6 1 -0.000075804 0.000003454 -0.000005925 7 6 -0.011044104 0.004194145 -0.007944142 8 1 0.000033455 0.000005606 0.000009869 9 1 -0.000000315 0.000001440 0.000003671 10 1 -0.000005104 -0.000000020 -0.000010635 11 6 0.000002064 0.000037782 -0.000007804 12 1 0.000002122 -0.000003652 -0.000000696 13 1 0.000001780 -0.000003433 -0.000002721 14 6 -0.000001485 -0.000030905 0.000014429 15 1 0.000032079 -0.000004476 0.000003648 16 1 -0.000000165 0.000007377 -0.000001511 17 8 0.000071420 -0.000026320 0.000053386 18 8 0.000025619 -0.000005791 -0.000005884 19 6 -0.000011484 0.000006701 -0.000010462 20 1 0.000012841 -0.000005364 0.000003247 21 1 0.000022912 0.000009423 0.000002211 22 1 -0.000001644 -0.000012749 -0.000010165 23 1 -0.000004244 0.000003157 -0.000007594 ------------------------------------------------------------------- Cartesian Forces: Max 0.011044104 RMS 0.003406860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013540783 RMS 0.001316994 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -8.22D-07 DEPred=-4.48D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.88D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00568 0.00681 0.00918 0.01751 Eigenvalues --- 0.02008 0.02147 0.02604 0.02791 0.03001 Eigenvalues --- 0.03365 0.03674 0.03844 0.04190 0.04322 Eigenvalues --- 0.05021 0.05157 0.05790 0.06082 0.06248 Eigenvalues --- 0.06981 0.07220 0.07348 0.07850 0.08390 Eigenvalues --- 0.08936 0.09721 0.09905 0.10062 0.10496 Eigenvalues --- 0.11684 0.11932 0.12192 0.13816 0.15330 Eigenvalues --- 0.15660 0.17854 0.19639 0.24589 0.25804 Eigenvalues --- 0.29170 0.30038 0.30563 0.31511 0.32067 Eigenvalues --- 0.32382 0.32567 0.33089 0.33937 0.34775 Eigenvalues --- 0.34870 0.35198 0.35237 0.35267 0.36447 Eigenvalues --- 0.37176 0.40412 0.43558 0.44552 0.45134 Eigenvalues --- 0.480491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.94589040D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18109 -1.19705 -0.36037 0.59163 -0.21530 Iteration 1 RMS(Cart)= 0.00161167 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65728 -0.00044 0.00008 0.00003 0.00011 2.65738 R2 2.63015 -0.00069 -0.00011 0.00005 -0.00006 2.63009 R3 2.05505 0.00000 0.00002 0.00001 0.00003 2.05508 R4 4.15739 -0.00855 0.00000 0.00000 0.00000 4.15740 R5 4.74959 -0.00318 -0.00056 -0.00022 -0.00078 4.74881 R6 2.05799 0.00068 0.00003 0.00000 0.00003 2.05802 R7 2.86976 0.00042 0.00006 -0.00001 0.00005 2.86981 R8 2.65384 -0.00023 0.00008 0.00003 0.00011 2.65395 R9 4.23609 -0.01354 0.00000 0.00000 0.00000 4.23609 R10 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 R11 2.86800 -0.00019 0.00009 -0.00004 0.00004 2.86804 R12 2.05543 0.00000 -0.00001 0.00000 0.00000 2.05543 R13 2.04924 0.00124 -0.00011 -0.00001 -0.00012 2.04912 R14 2.66748 0.00082 -0.00009 0.00010 0.00001 2.66749 R15 2.62984 -0.00013 -0.00022 0.00007 -0.00015 2.62969 R16 5.02159 -0.00154 0.00113 -0.00014 0.00100 5.02259 R17 4.52442 -0.00111 0.00094 -0.00079 0.00015 4.52457 R18 2.04800 0.00000 -0.00002 0.00003 0.00001 2.04801 R19 2.62410 0.00003 0.00037 0.00001 0.00038 2.62448 R20 2.07515 0.00000 -0.00001 0.00000 0.00000 2.07515 R21 2.07611 0.00000 -0.00002 0.00001 -0.00001 2.07609 R22 2.94388 -0.00037 -0.00003 0.00007 0.00004 2.94392 R23 2.07519 -0.00029 0.00000 0.00001 0.00002 2.07520 R24 2.07559 0.00000 -0.00002 0.00001 0.00000 2.07559 R25 2.68609 0.00016 0.00019 0.00004 0.00023 2.68631 R26 2.68843 0.00025 -0.00040 0.00017 -0.00024 2.68820 R27 2.07725 -0.00001 -0.00004 -0.00007 -0.00012 2.07713 R28 2.07322 0.00001 0.00010 -0.00003 0.00007 2.07329 A1 2.05820 -0.00026 0.00010 -0.00002 0.00008 2.05828 A2 2.09905 0.00015 -0.00012 0.00006 -0.00006 2.09899 A3 2.10280 0.00009 0.00013 -0.00009 0.00005 2.10284 A4 1.74976 -0.00061 0.00011 0.00028 0.00039 1.75015 A5 2.19378 -0.00007 0.00019 0.00033 0.00052 2.19429 A6 2.06499 -0.00030 -0.00023 0.00008 -0.00015 2.06484 A7 2.07453 0.00033 -0.00026 -0.00011 -0.00038 2.07415 A8 1.75390 0.00091 0.00048 -0.00012 0.00035 1.75425 A9 1.68284 0.00020 0.00035 -0.00009 0.00026 1.68310 A10 1.47631 -0.00013 -0.00008 -0.00030 -0.00038 1.47594 A11 2.01602 -0.00028 0.00000 -0.00001 0.00000 2.01602 A12 1.73652 -0.00046 -0.00015 0.00002 -0.00013 1.73639 A13 2.06824 -0.00019 -0.00002 0.00002 -0.00001 2.06824 A14 2.07978 0.00027 0.00007 0.00003 0.00010 2.07987 A15 1.75915 0.00010 0.00020 0.00002 0.00023 1.75938 A16 1.66820 0.00049 0.00007 -0.00011 -0.00004 1.66815 A17 2.01927 -0.00013 -0.00011 -0.00001 -0.00012 2.01916 A18 2.06172 -0.00006 -0.00011 0.00002 -0.00009 2.06163 A19 2.10194 0.00000 0.00008 -0.00004 0.00004 2.10197 A20 2.09789 0.00003 -0.00007 0.00003 -0.00005 2.09785 A21 1.87713 -0.00087 -0.00015 -0.00008 -0.00023 1.87690 A22 1.86573 -0.00046 0.00014 0.00024 0.00038 1.86610 A23 2.15920 -0.00071 -0.00002 0.00003 0.00001 2.15920 A24 1.99385 -0.00038 -0.00002 -0.00006 -0.00008 1.99377 A25 1.89146 0.00037 0.00025 0.00003 0.00028 1.89174 A26 0.90943 0.00068 0.00003 0.00013 0.00016 0.90959 A27 1.33636 -0.00232 -0.00009 -0.00004 -0.00014 1.33622 A28 1.75617 -0.00168 0.00100 0.00048 0.00148 1.75764 A29 1.03576 0.00066 -0.00021 0.00007 -0.00014 1.03562 A30 1.85891 0.00183 0.00016 0.00008 0.00023 1.85914 A31 1.62448 -0.00040 0.00044 0.00002 0.00047 1.62494 A32 1.86633 -0.00096 0.00029 0.00036 0.00066 1.86699 A33 2.16917 -0.00027 0.00007 -0.00013 -0.00006 2.16911 A34 1.89663 -0.00043 -0.00028 -0.00014 -0.00042 1.89621 A35 1.99831 0.00033 -0.00039 -0.00003 -0.00042 1.99789 A36 1.92107 0.00015 -0.00008 -0.00003 -0.00010 1.92097 A37 1.89117 -0.00004 -0.00001 0.00004 0.00003 1.89120 A38 1.96095 -0.00018 0.00000 0.00000 -0.00001 1.96095 A39 1.84222 -0.00003 0.00002 -0.00001 0.00001 1.84223 A40 1.93762 -0.00011 0.00005 0.00000 0.00005 1.93767 A41 1.90637 0.00021 0.00001 0.00000 0.00001 1.90638 A42 1.96080 -0.00039 -0.00004 0.00001 -0.00003 1.96077 A43 1.92131 0.00053 0.00014 0.00007 0.00021 1.92152 A44 1.88981 0.00008 -0.00018 0.00000 -0.00018 1.88964 A45 1.93707 -0.00033 0.00005 -0.00003 0.00002 1.93709 A46 1.90709 0.00033 -0.00001 -0.00002 -0.00003 1.90707 A47 1.84338 -0.00019 0.00003 -0.00004 -0.00001 1.84337 A48 1.75533 -0.00095 -0.00087 -0.00014 -0.00101 1.75432 A49 1.87512 -0.00028 -0.00043 0.00000 -0.00044 1.87468 A50 1.87399 0.00011 -0.00014 0.00011 -0.00003 1.87395 A51 1.87757 0.00019 0.00004 -0.00020 -0.00016 1.87741 A52 1.91254 -0.00021 -0.00030 -0.00004 -0.00034 1.91221 A53 1.92063 0.00011 0.00000 0.00005 0.00005 1.92068 A54 1.91105 -0.00010 0.00020 0.00004 0.00024 1.91129 A55 1.91845 0.00001 0.00022 0.00000 0.00023 1.91868 A56 1.92304 0.00000 -0.00016 0.00013 -0.00003 1.92301 D1 -1.13093 0.00031 -0.00029 0.00011 -0.00018 -1.13111 D2 -1.16589 0.00024 0.00032 0.00042 0.00074 -1.16515 D3 -3.01445 -0.00029 -0.00084 0.00005 -0.00079 -3.01524 D4 0.67137 0.00029 0.00011 0.00014 0.00025 0.67162 D5 1.78232 0.00020 0.00030 -0.00014 0.00017 1.78249 D6 1.74736 0.00013 0.00091 0.00018 0.00109 1.74845 D7 -0.10120 -0.00040 -0.00025 -0.00019 -0.00044 -0.10164 D8 -2.69856 0.00018 0.00071 -0.00011 0.00059 -2.69797 D9 -0.00734 0.00006 0.00055 0.00004 0.00060 -0.00674 D10 2.91275 -0.00010 0.00001 0.00008 0.00009 2.91284 D11 -2.92008 0.00017 0.00000 0.00027 0.00027 -2.91981 D12 0.00000 0.00000 -0.00055 0.00031 -0.00024 -0.00024 D13 0.98914 0.00014 -0.00096 -0.00056 -0.00152 0.98762 D14 -1.03903 0.00037 -0.00125 -0.00067 -0.00192 -1.04095 D15 3.11114 -0.00008 -0.00102 -0.00042 -0.00144 3.10970 D16 1.08297 0.00015 -0.00131 -0.00053 -0.00184 1.08113 D17 -1.12148 -0.00011 -0.00081 -0.00048 -0.00129 -1.12277 D18 3.13354 0.00012 -0.00110 -0.00059 -0.00169 3.13185 D19 2.42752 0.00015 0.00014 -0.00012 0.00002 2.42754 D20 0.29938 -0.00015 0.00048 0.00015 0.00063 0.30001 D21 -0.63818 -0.00035 -0.00112 -0.00043 -0.00154 -0.63972 D22 -2.80646 -0.00003 -0.00127 -0.00044 -0.00171 -2.80817 D23 1.46957 -0.00013 -0.00127 -0.00044 -0.00171 1.46785 D24 1.20244 -0.00085 -0.00085 -0.00018 -0.00103 1.20141 D25 -0.96585 -0.00053 -0.00099 -0.00020 -0.00120 -0.96704 D26 -2.97300 -0.00063 -0.00100 -0.00020 -0.00120 -2.97420 D27 1.59750 -0.00041 -0.00102 -0.00026 -0.00129 1.59621 D28 -0.57078 -0.00009 -0.00117 -0.00028 -0.00146 -0.57224 D29 -2.57794 -0.00019 -0.00118 -0.00028 -0.00146 -2.57940 D30 3.03285 0.00022 -0.00012 -0.00037 -0.00049 3.03236 D31 0.86457 0.00054 -0.00027 -0.00039 -0.00066 0.86391 D32 -1.14259 0.00044 -0.00028 -0.00039 -0.00066 -1.14326 D33 1.12296 0.00001 -0.00026 -0.00008 -0.00034 1.12261 D34 -1.79766 0.00018 0.00026 -0.00011 0.00015 -1.79751 D35 3.00563 -0.00023 -0.00012 -0.00004 -0.00016 3.00548 D36 0.08502 -0.00006 0.00040 -0.00007 0.00034 0.08536 D37 -0.65558 -0.00037 -0.00027 0.00003 -0.00024 -0.65582 D38 2.70699 -0.00020 0.00025 0.00000 0.00026 2.70725 D39 -0.98267 -0.00033 -0.00098 -0.00041 -0.00139 -0.98406 D40 3.08085 -0.00041 -0.00128 -0.00030 -0.00158 3.07926 D41 1.04285 -0.00041 -0.00109 -0.00036 -0.00145 1.04141 D42 -3.10548 -0.00001 -0.00098 -0.00044 -0.00141 -3.10689 D43 0.95803 -0.00008 -0.00127 -0.00033 -0.00161 0.95643 D44 -1.07996 -0.00008 -0.00108 -0.00039 -0.00147 -1.08143 D45 1.12652 -0.00003 -0.00092 -0.00041 -0.00133 1.12519 D46 -1.09315 -0.00010 -0.00122 -0.00030 -0.00152 -1.09468 D47 -3.13115 -0.00010 -0.00103 -0.00035 -0.00139 -3.13253 D48 2.78742 0.00006 -0.00076 -0.00034 -0.00110 2.78632 D49 -1.48936 0.00009 -0.00078 -0.00035 -0.00112 -1.49049 D50 0.61849 0.00022 -0.00077 -0.00032 -0.00109 0.61740 D51 0.96979 0.00024 -0.00064 -0.00030 -0.00095 0.96884 D52 2.97619 0.00027 -0.00066 -0.00031 -0.00097 2.97522 D53 -1.19915 0.00040 -0.00065 -0.00028 -0.00093 -1.20008 D54 -0.85968 -0.00010 -0.00088 -0.00027 -0.00115 -0.86084 D55 1.14671 -0.00007 -0.00090 -0.00028 -0.00118 1.14554 D56 -3.02862 0.00006 -0.00089 -0.00025 -0.00114 -3.02976 D57 2.33293 0.00072 -0.00020 -0.00004 -0.00025 2.33269 D58 1.37857 0.00021 0.00049 0.00010 0.00060 1.37917 D59 -1.58145 -0.00009 0.00020 -0.00005 0.00015 -1.58130 D60 -2.53581 -0.00060 0.00089 0.00010 0.00099 -2.53482 D61 -0.00243 0.00015 0.00108 0.00055 0.00162 -0.00080 D62 1.84153 0.00094 0.00181 0.00058 0.00239 1.84392 D63 -2.00752 0.00054 0.00079 0.00015 0.00094 -2.00658 D64 -1.86809 -0.00167 0.00158 0.00076 0.00234 -1.86576 D65 -0.02414 -0.00088 0.00232 0.00078 0.00310 -0.02104 D66 2.41000 -0.00128 0.00130 0.00036 0.00166 2.41166 D67 2.00875 -0.00065 0.00129 0.00080 0.00209 2.01084 D68 -2.43048 0.00014 0.00203 0.00083 0.00285 -2.42762 D69 0.00366 -0.00026 0.00101 0.00040 0.00141 0.00507 D70 1.93491 -0.00100 -0.00300 -0.00105 -0.00405 1.93086 D71 -2.56681 0.00117 -0.00326 -0.00109 -0.00436 -2.57117 D72 -0.08370 0.00006 -0.00302 -0.00109 -0.00412 -0.08782 D73 -0.42580 0.00017 -0.00063 -0.00020 -0.00083 -0.42663 D74 0.26076 -0.00139 -0.00161 -0.00057 -0.00217 0.25858 D75 -0.91388 0.00000 -0.00067 -0.00020 -0.00087 -0.91475 D76 -1.92248 -0.00106 0.00125 0.00024 0.00150 -1.92098 D77 0.07778 0.00036 0.00145 0.00045 0.00190 0.07967 D78 2.58820 -0.00023 0.00074 0.00004 0.00077 2.58897 D79 0.01043 0.00004 0.00138 0.00048 0.00186 0.01229 D80 2.16995 0.00019 0.00158 0.00056 0.00214 2.17209 D81 -2.08734 -0.00003 0.00164 0.00048 0.00212 -2.08521 D82 -2.14932 0.00006 0.00144 0.00052 0.00196 -2.14736 D83 0.01021 0.00021 0.00164 0.00059 0.00223 0.01244 D84 2.03610 -0.00001 0.00170 0.00052 0.00222 2.03832 D85 2.10951 0.00002 0.00138 0.00053 0.00191 2.11141 D86 -2.01415 0.00018 0.00158 0.00060 0.00218 -2.01197 D87 0.01174 -0.00005 0.00164 0.00053 0.00217 0.01391 D88 0.61187 -0.00033 0.00094 0.00036 0.00129 0.61317 D89 -1.57006 0.00003 0.00085 0.00031 0.00116 -1.56890 D90 2.64825 -0.00008 0.00081 0.00038 0.00119 2.64944 D91 0.13097 0.00016 0.00391 0.00135 0.00526 0.13624 D92 2.20726 0.00004 0.00401 0.00127 0.00527 2.21253 D93 -1.95880 -0.00003 0.00361 0.00144 0.00505 -1.95374 D94 -0.12866 -0.00036 -0.00331 -0.00111 -0.00442 -0.13309 D95 -2.20590 -0.00016 -0.00308 -0.00098 -0.00406 -2.20996 D96 1.96249 -0.00011 -0.00316 -0.00117 -0.00433 1.95816 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009784 0.001800 NO RMS Displacement 0.001612 0.001200 NO Predicted change in Energy=-2.732691D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710271 -0.673456 -1.536841 2 6 0 -1.011838 -1.353389 -0.343433 3 6 0 -1.055926 1.358520 -0.310580 4 6 0 -0.729241 0.718057 -1.517004 5 6 0 0.681472 -0.717787 0.909048 6 1 0 0.384440 -1.340123 1.745875 7 6 0 0.679588 0.693387 0.942634 8 1 0 0.365367 1.283266 1.795772 9 1 0 -0.948084 2.440359 -0.250865 10 1 0 -0.882785 -2.434477 -0.318254 11 6 0 -2.123373 0.753459 0.582659 12 1 0 -2.015315 1.131521 1.607970 13 1 0 -3.104392 1.109406 0.239332 14 6 0 -2.104811 -0.804069 0.556522 15 1 0 -2.000030 -1.213227 1.570200 16 1 0 -3.071779 -1.171903 0.187668 17 8 0 1.841379 -1.140058 0.266567 18 8 0 1.831078 1.153930 0.317512 19 6 0 2.511472 0.020450 -0.207735 20 1 0 -0.302556 1.286681 -2.340207 21 1 0 -0.269051 -1.207281 -2.375298 22 1 0 3.550652 0.017590 0.150422 23 1 0 2.489156 0.045819 -1.304354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406227 0.000000 3 C 2.398357 2.712466 0.000000 4 C 1.391783 2.397502 1.404412 0.000000 5 C 2.814478 2.199999 2.969359 3.152378 0.000000 6 H 3.524069 2.512962 3.685965 4.015317 1.084348 7 C 3.154007 2.950284 2.241641 2.834647 1.411575 8 H 4.011492 3.663992 2.542136 3.534418 2.211429 9 H 3.377296 3.795412 1.088839 2.148796 3.738280 10 H 2.148467 1.089055 3.796954 3.376247 2.626822 11 C 2.919798 2.555771 1.517702 2.520603 3.184062 12 H 3.853688 3.315074 2.157033 3.404468 3.343815 13 H 3.473499 3.283862 2.135574 2.979801 4.256750 14 C 2.518723 1.518638 2.555154 2.916945 2.809821 15 H 3.407130 2.158277 3.323033 3.856889 2.805893 16 H 2.966328 2.135032 3.273371 3.459095 3.848832 17 O 3.159259 2.925484 3.869156 3.638928 1.391574 18 O 3.638189 3.847814 2.961612 3.179727 2.274826 19 C 3.553541 3.784119 3.811474 3.564135 2.267398 20 H 2.157259 3.385285 2.166128 1.087684 3.942570 21 H 1.087499 2.168307 3.386084 2.157630 3.453987 22 H 4.634638 4.789550 4.819873 4.646336 3.057529 23 H 3.287513 3.890772 3.908756 3.294723 2.958033 6 7 8 9 10 6 H 0.000000 7 C 2.206234 0.000000 8 H 2.623932 1.083760 0.000000 9 H 4.478240 2.669394 2.693092 0.000000 10 H 2.657838 3.716770 4.455177 4.875739 0.000000 11 C 3.467750 2.826620 2.818895 2.218490 3.537463 12 H 3.447734 2.810184 2.392895 2.511436 4.208242 13 H 4.521263 3.871203 3.806831 2.580968 4.219662 14 C 2.810390 3.185017 3.463306 3.537824 2.217388 15 H 2.394298 3.348039 3.446515 4.215633 2.511165 16 H 3.794965 4.256998 4.519716 4.213173 2.577158 17 O 2.085917 2.273400 3.223287 4.568175 3.072232 18 O 3.217652 1.388815 2.085735 3.114754 4.543778 19 C 3.192493 2.265390 3.196015 4.222126 4.190449 20 H 4.905928 3.477592 4.189565 2.472453 4.274573 21 H 4.174778 3.939686 4.899299 4.275462 2.472673 22 H 3.796544 3.054064 3.801993 5.125374 5.087991 23 H 3.956584 2.956829 3.956329 4.319523 4.300494 11 12 13 14 15 11 C 0.000000 12 H 1.098121 0.000000 13 H 1.098622 1.749214 0.000000 14 C 1.557858 2.204554 2.182007 0.000000 15 H 2.204157 2.345102 2.895764 1.098151 0.000000 16 H 2.182318 2.905019 2.282127 1.098355 1.749786 17 O 4.405063 4.672636 5.433368 3.971068 4.057245 18 O 3.983512 4.057157 4.936290 4.402511 4.674404 19 C 4.758551 5.002306 5.737911 4.751209 5.003664 20 H 3.484658 4.306474 3.812575 4.001299 4.941887 21 H 4.004063 4.938204 4.499165 3.482551 4.308513 22 H 5.737847 5.860484 6.744596 5.729249 5.860098 23 H 5.033587 5.472718 5.899319 5.028886 5.477321 16 17 18 19 20 16 H 0.000000 17 O 4.913895 0.000000 18 O 5.428109 2.294577 0.000000 19 C 5.722826 1.421536 1.422532 0.000000 20 H 4.483680 4.157017 3.410790 3.750937 0.000000 21 H 3.798069 3.381994 4.151757 3.733223 2.494434 22 H 6.728512 2.067668 2.067878 1.099172 4.760361 23 H 5.884979 2.072127 2.071576 1.097139 3.225893 21 22 23 21 H 0.000000 22 H 4.740222 0.000000 23 H 3.213236 1.801095 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 -0.804233 0.690960 1.482167 2 6 0 -1.038895 1.354093 0.264520 3 6 0 -1.072449 -1.358165 0.265096 4 6 0 -0.817632 -0.700756 1.479697 5 6 0 0.725568 0.708856 -0.880179 6 1 0 0.475131 1.319062 -1.740841 7 6 0 0.730077 -0.702632 -0.895133 8 1 0 0.467250 -1.304808 -1.757016 9 1 0 -0.957935 -2.440260 0.225997 10 1 0 -0.912028 2.435258 0.232480 11 6 0 -2.088729 -0.768985 -0.695872 12 1 0 -1.920757 -1.159954 -1.708195 13 1 0 -3.086720 -1.124266 -0.404737 14 6 0 -2.076624 0.788812 -0.689334 15 1 0 -1.915080 1.185129 -1.700655 16 1 0 -3.064342 1.157633 -0.381492 17 8 0 1.845312 1.144005 -0.177828 18 8 0 1.845207 -1.150475 -0.198907 19 6 0 2.490717 -0.007587 0.349476 20 1 0 -0.437144 -1.256926 2.333489 21 1 0 -0.413596 1.237393 2.337426 22 1 0 3.548741 -0.005327 0.051549 23 1 0 2.405524 -0.018747 1.443246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9365053 1.0048107 0.9381334 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4594902017 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= 1.17D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000869 0.000023 0.000160 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492456686 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0095 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 -0.000080014 -0.000046556 -0.000022662 2 6 0.010879701 0.004105201 0.007965965 3 6 0.010967436 -0.004230167 0.007957497 4 6 0.000004841 0.000024110 0.000017801 5 6 -0.010915997 -0.004091814 -0.008009331 6 1 -0.000040372 -0.000011322 0.000027213 7 6 -0.010941474 0.004248086 -0.007998698 8 1 -0.000007392 0.000003198 -0.000001891 9 1 0.000007136 -0.000000804 0.000004001 10 1 0.000014383 0.000010436 0.000009626 11 6 0.000016439 0.000030209 -0.000008237 12 1 -0.000001115 -0.000003604 0.000003195 13 1 -0.000001569 -0.000004330 0.000000068 14 6 0.000002401 -0.000023942 0.000019929 15 1 0.000043194 0.000003363 -0.000006305 16 1 -0.000002952 0.000008071 -0.000001185 17 8 0.000080497 0.000009640 0.000019751 18 8 -0.000040274 0.000031393 0.000044178 19 6 0.000007439 -0.000089395 -0.000019969 20 1 0.000003400 -0.000005209 -0.000002147 21 1 0.000022381 0.000014832 0.000001261 22 1 -0.000009858 0.000003958 -0.000001156 23 1 -0.000008231 0.000014648 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.010967436 RMS 0.003409299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013574138 RMS 0.001319547 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -7.48D-07 DEPred=-2.73D-07 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.91D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00363 0.00561 0.00915 0.01761 Eigenvalues --- 0.01951 0.02155 0.02487 0.02733 0.03045 Eigenvalues --- 0.03377 0.03680 0.03853 0.04292 0.04324 Eigenvalues --- 0.05083 0.05245 0.05755 0.06073 0.06252 Eigenvalues --- 0.06982 0.07209 0.07432 0.07945 0.08399 Eigenvalues --- 0.08915 0.09696 0.09997 0.10142 0.10596 Eigenvalues --- 0.11762 0.12094 0.12224 0.13792 0.15348 Eigenvalues --- 0.15696 0.17849 0.19717 0.24517 0.25837 Eigenvalues --- 0.29325 0.29993 0.30546 0.31504 0.32136 Eigenvalues --- 0.32381 0.32569 0.33087 0.33926 0.34682 Eigenvalues --- 0.34849 0.35114 0.35233 0.35265 0.36939 Eigenvalues --- 0.37180 0.41798 0.43475 0.44806 0.45302 Eigenvalues --- 0.483161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.97470364D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18121 -1.48000 0.03208 0.39574 -0.12903 Iteration 1 RMS(Cart)= 0.00158589 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65738 -0.00044 0.00006 -0.00001 0.00005 2.65743 R2 2.63009 -0.00069 0.00005 -0.00007 -0.00002 2.63007 R3 2.05508 0.00000 0.00003 0.00000 0.00002 2.05510 R4 4.15740 -0.00856 0.00000 0.00000 0.00000 4.15740 R5 4.74881 -0.00317 -0.00024 0.00003 -0.00020 4.74861 R6 2.05802 0.00067 0.00001 -0.00002 0.00000 2.05801 R7 2.86981 0.00042 -0.00001 0.00002 0.00001 2.86982 R8 2.65395 -0.00024 0.00006 -0.00002 0.00005 2.65400 R9 4.23609 -0.01357 0.00000 0.00000 0.00000 4.23609 R10 2.05761 0.00000 0.00001 -0.00001 0.00000 2.05761 R11 2.86804 -0.00019 -0.00006 0.00001 -0.00005 2.86799 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05542 R13 2.04912 0.00125 -0.00004 0.00000 -0.00005 2.04907 R14 2.66749 0.00086 -0.00001 0.00010 0.00008 2.66757 R15 2.62969 -0.00013 0.00007 -0.00003 0.00004 2.62973 R16 5.02259 -0.00155 0.00083 0.00005 0.00089 5.02347 R17 4.52457 -0.00112 -0.00105 -0.00109 -0.00214 4.52243 R18 2.04801 0.00000 0.00001 0.00001 0.00001 2.04803 R19 2.62448 -0.00003 0.00025 -0.00013 0.00012 2.62460 R20 2.07515 0.00000 -0.00001 0.00002 0.00001 2.07516 R21 2.07609 0.00000 -0.00003 0.00001 -0.00001 2.07608 R22 2.94392 -0.00038 0.00019 -0.00009 0.00010 2.94402 R23 2.07520 -0.00030 -0.00002 0.00000 -0.00001 2.07519 R24 2.07559 0.00000 -0.00002 0.00001 -0.00001 2.07558 R25 2.68631 0.00013 0.00006 -0.00004 0.00002 2.68633 R26 2.68820 0.00030 -0.00009 0.00012 0.00003 2.68822 R27 2.07713 -0.00001 -0.00009 -0.00005 -0.00014 2.07700 R28 2.07329 0.00000 0.00007 -0.00001 0.00005 2.07335 A1 2.05828 -0.00027 -0.00001 0.00000 -0.00001 2.05826 A2 2.09899 0.00016 0.00001 0.00005 0.00005 2.09904 A3 2.10284 0.00009 -0.00013 -0.00001 -0.00014 2.10270 A4 1.75015 -0.00060 0.00055 0.00022 0.00077 1.75093 A5 2.19429 -0.00006 0.00062 0.00023 0.00085 2.19515 A6 2.06484 -0.00030 -0.00005 0.00005 0.00000 2.06484 A7 2.07415 0.00033 -0.00027 -0.00002 -0.00029 2.07386 A8 1.75425 0.00091 0.00005 -0.00014 -0.00009 1.75416 A9 1.68310 0.00020 0.00004 -0.00019 -0.00016 1.68294 A10 1.47594 -0.00014 -0.00053 -0.00035 -0.00089 1.47505 A11 2.01602 -0.00028 -0.00003 0.00002 -0.00001 2.01601 A12 1.73639 -0.00045 -0.00013 0.00002 -0.00011 1.73628 A13 2.06824 -0.00019 -0.00001 0.00000 -0.00001 2.06823 A14 2.07987 0.00027 0.00004 0.00006 0.00010 2.07998 A15 1.75938 0.00009 0.00002 0.00002 0.00004 1.75942 A16 1.66815 0.00049 0.00013 -0.00017 -0.00004 1.66812 A17 2.01916 -0.00013 -0.00004 0.00000 -0.00004 2.01912 A18 2.06163 -0.00006 -0.00006 0.00002 -0.00003 2.06160 A19 2.10197 -0.00001 -0.00007 0.00000 -0.00007 2.10190 A20 2.09785 0.00003 -0.00002 0.00002 0.00001 2.09785 A21 1.87690 -0.00087 -0.00020 -0.00007 -0.00026 1.87664 A22 1.86610 -0.00046 0.00034 0.00013 0.00047 1.86658 A23 2.15920 -0.00070 0.00012 -0.00002 0.00010 2.15930 A24 1.99377 -0.00038 -0.00026 -0.00002 -0.00028 1.99349 A25 1.89174 0.00036 0.00014 -0.00001 0.00013 1.89186 A26 0.90959 0.00068 0.00014 0.00011 0.00025 0.90984 A27 1.33622 -0.00233 -0.00033 -0.00015 -0.00047 1.33575 A28 1.75764 -0.00170 0.00108 0.00030 0.00138 1.75902 A29 1.03562 0.00066 -0.00006 0.00008 0.00002 1.03564 A30 1.85914 0.00182 0.00019 0.00004 0.00022 1.85936 A31 1.62494 -0.00041 0.00013 -0.00015 -0.00002 1.62492 A32 1.86699 -0.00095 0.00053 0.00026 0.00080 1.86779 A33 2.16911 -0.00028 -0.00003 -0.00010 -0.00013 2.16898 A34 1.89621 -0.00042 -0.00027 0.00004 -0.00023 1.89598 A35 1.99789 0.00033 -0.00026 -0.00003 -0.00028 1.99761 A36 1.92097 0.00015 -0.00003 0.00003 0.00000 1.92096 A37 1.89120 -0.00003 0.00002 0.00005 0.00007 1.89127 A38 1.96095 -0.00017 -0.00003 0.00000 -0.00003 1.96092 A39 1.84223 -0.00003 0.00006 -0.00003 0.00003 1.84226 A40 1.93767 -0.00011 0.00002 -0.00001 0.00001 1.93768 A41 1.90638 0.00021 -0.00003 -0.00003 -0.00006 1.90632 A42 1.96077 -0.00039 -0.00005 0.00001 -0.00004 1.96072 A43 1.92152 0.00053 0.00006 0.00002 0.00008 1.92160 A44 1.88964 0.00008 -0.00001 0.00001 0.00000 1.88963 A45 1.93709 -0.00033 -0.00001 -0.00004 -0.00004 1.93705 A46 1.90707 0.00033 -0.00004 -0.00003 -0.00007 1.90700 A47 1.84337 -0.00019 0.00006 0.00003 0.00009 1.84346 A48 1.75432 -0.00094 -0.00034 0.00008 -0.00026 1.75407 A49 1.87468 -0.00028 -0.00031 -0.00010 -0.00042 1.87426 A50 1.87395 0.00010 -0.00002 -0.00012 -0.00014 1.87381 A51 1.87741 0.00020 -0.00012 0.00003 -0.00009 1.87732 A52 1.91221 -0.00020 -0.00022 -0.00001 -0.00023 1.91198 A53 1.92068 0.00011 0.00020 0.00002 0.00023 1.92090 A54 1.91129 -0.00012 0.00014 -0.00008 0.00006 1.91135 A55 1.91868 0.00000 0.00007 -0.00010 -0.00002 1.91865 A56 1.92301 0.00001 -0.00007 0.00012 0.00005 1.92307 D1 -1.13111 0.00032 0.00007 0.00007 0.00015 -1.13097 D2 -1.16515 0.00024 0.00090 0.00033 0.00123 -1.16392 D3 -3.01524 -0.00028 -0.00031 0.00008 -0.00023 -3.01547 D4 0.67162 0.00029 0.00037 -0.00003 0.00034 0.67196 D5 1.78249 0.00020 -0.00059 0.00023 -0.00037 1.78212 D6 1.74845 0.00013 0.00023 0.00048 0.00071 1.74916 D7 -0.10164 -0.00039 -0.00098 0.00023 -0.00075 -0.10239 D8 -2.69797 0.00018 -0.00030 0.00013 -0.00017 -2.69814 D9 -0.00674 0.00007 0.00031 0.00005 0.00036 -0.00638 D10 2.91284 -0.00010 -0.00043 0.00029 -0.00014 2.91270 D11 -2.91981 0.00017 0.00095 -0.00011 0.00084 -2.91897 D12 -0.00024 0.00001 0.00022 0.00013 0.00035 0.00011 D13 0.98762 0.00014 -0.00160 -0.00046 -0.00206 0.98556 D14 -1.04095 0.00038 -0.00184 -0.00048 -0.00231 -1.04326 D15 3.10970 -0.00008 -0.00146 -0.00038 -0.00184 3.10786 D16 1.08113 0.00016 -0.00170 -0.00039 -0.00209 1.07904 D17 -1.12277 -0.00012 -0.00147 -0.00044 -0.00190 -1.12467 D18 3.13185 0.00012 -0.00170 -0.00046 -0.00216 3.12969 D19 2.42754 0.00014 -0.00012 -0.00013 -0.00026 2.42728 D20 0.30001 -0.00015 0.00042 0.00010 0.00052 0.30053 D21 -0.63972 -0.00035 -0.00115 -0.00018 -0.00133 -0.64104 D22 -2.80817 -0.00003 -0.00114 -0.00015 -0.00130 -2.80946 D23 1.46785 -0.00013 -0.00124 -0.00020 -0.00144 1.46641 D24 1.20141 -0.00085 -0.00055 -0.00004 -0.00059 1.20082 D25 -0.96704 -0.00053 -0.00054 -0.00002 -0.00056 -0.96760 D26 -2.97420 -0.00063 -0.00064 -0.00006 -0.00071 -2.97491 D27 1.59621 -0.00041 -0.00082 -0.00013 -0.00096 1.59526 D28 -0.57224 -0.00009 -0.00082 -0.00011 -0.00093 -0.57316 D29 -2.57940 -0.00019 -0.00092 -0.00015 -0.00107 -2.58047 D30 3.03236 0.00021 -0.00048 -0.00030 -0.00077 3.03158 D31 0.86391 0.00053 -0.00047 -0.00027 -0.00074 0.86316 D32 -1.14326 0.00043 -0.00057 -0.00032 -0.00089 -1.14414 D33 1.12261 0.00001 -0.00016 -0.00006 -0.00022 1.12239 D34 -1.79751 0.00018 0.00058 -0.00030 0.00028 -1.79723 D35 3.00548 -0.00023 -0.00022 -0.00003 -0.00024 3.00523 D36 0.08536 -0.00006 0.00052 -0.00026 0.00026 0.08562 D37 -0.65582 -0.00037 -0.00025 0.00011 -0.00014 -0.65596 D38 2.70725 -0.00020 0.00049 -0.00013 0.00036 2.70761 D39 -0.98406 -0.00034 -0.00147 -0.00033 -0.00179 -0.98585 D40 3.07926 -0.00040 -0.00154 -0.00017 -0.00171 3.07755 D41 1.04141 -0.00040 -0.00143 -0.00014 -0.00157 1.03984 D42 -3.10689 -0.00002 -0.00142 -0.00034 -0.00176 -3.10865 D43 0.95643 -0.00008 -0.00150 -0.00018 -0.00168 0.95475 D44 -1.08143 -0.00007 -0.00139 -0.00015 -0.00154 -1.08297 D45 1.12519 -0.00003 -0.00142 -0.00030 -0.00172 1.12347 D46 -1.09468 -0.00010 -0.00149 -0.00014 -0.00164 -1.09631 D47 -3.13253 -0.00009 -0.00138 -0.00012 -0.00150 -3.13403 D48 2.78632 0.00006 -0.00060 -0.00030 -0.00090 2.78543 D49 -1.49049 0.00009 -0.00053 -0.00030 -0.00083 -1.49132 D50 0.61740 0.00022 -0.00057 -0.00031 -0.00088 0.61652 D51 0.96884 0.00023 -0.00053 -0.00024 -0.00077 0.96807 D52 2.97522 0.00026 -0.00046 -0.00024 -0.00070 2.97452 D53 -1.20008 0.00039 -0.00051 -0.00025 -0.00075 -1.20084 D54 -0.86084 -0.00010 -0.00062 -0.00017 -0.00079 -0.86163 D55 1.14554 -0.00007 -0.00055 -0.00017 -0.00072 1.14482 D56 -3.02976 0.00006 -0.00059 -0.00018 -0.00077 -3.03053 D57 2.33269 0.00073 0.00004 0.00005 0.00008 2.33277 D58 1.37917 0.00021 0.00070 0.00014 0.00084 1.38001 D59 -1.58130 -0.00010 0.00008 -0.00003 0.00004 -1.58126 D60 -2.53482 -0.00061 0.00074 0.00006 0.00080 -2.53401 D61 -0.00080 0.00016 0.00171 0.00044 0.00215 0.00135 D62 1.84392 0.00093 0.00201 0.00023 0.00224 1.84615 D63 -2.00658 0.00054 0.00112 0.00011 0.00123 -2.00535 D64 -1.86576 -0.00168 0.00196 0.00048 0.00244 -1.86331 D65 -0.02104 -0.00091 0.00226 0.00026 0.00253 -0.01851 D66 2.41166 -0.00130 0.00138 0.00014 0.00152 2.41318 D67 2.01084 -0.00065 0.00208 0.00056 0.00263 2.01348 D68 -2.42762 0.00013 0.00238 0.00034 0.00272 -2.42491 D69 0.00507 -0.00027 0.00149 0.00022 0.00171 0.00678 D70 1.93086 -0.00100 -0.00343 -0.00079 -0.00422 1.92664 D71 -2.57117 0.00118 -0.00350 -0.00070 -0.00421 -2.57537 D72 -0.08782 0.00007 -0.00345 -0.00077 -0.00422 -0.09203 D73 -0.42663 0.00017 -0.00057 -0.00014 -0.00071 -0.42733 D74 0.25858 -0.00138 -0.00179 -0.00047 -0.00225 0.25633 D75 -0.91475 0.00000 -0.00057 -0.00010 -0.00067 -0.91542 D76 -1.92098 -0.00107 0.00073 0.00023 0.00096 -1.92003 D77 0.07967 0.00036 0.00109 0.00042 0.00150 0.08118 D78 2.58897 -0.00022 0.00040 0.00027 0.00068 2.58965 D79 0.01229 0.00004 0.00118 0.00032 0.00150 0.01379 D80 2.17209 0.00019 0.00121 0.00032 0.00153 2.17362 D81 -2.08521 -0.00003 0.00126 0.00032 0.00158 -2.08364 D82 -2.14736 0.00005 0.00123 0.00029 0.00152 -2.14584 D83 0.01244 0.00021 0.00127 0.00029 0.00156 0.01400 D84 2.03832 -0.00002 0.00131 0.00029 0.00160 2.03993 D85 2.11141 0.00003 0.00117 0.00036 0.00152 2.11294 D86 -2.01197 0.00018 0.00120 0.00036 0.00156 -2.01041 D87 0.01391 -0.00005 0.00124 0.00036 0.00160 0.01551 D88 0.61317 -0.00033 0.00095 0.00028 0.00122 0.61439 D89 -1.56890 0.00003 0.00098 0.00028 0.00125 -1.56765 D90 2.64944 -0.00008 0.00100 0.00031 0.00130 2.65074 D91 0.13624 0.00015 0.00410 0.00103 0.00513 0.14136 D92 2.21253 0.00002 0.00406 0.00096 0.00502 2.21755 D93 -1.95374 -0.00003 0.00397 0.00112 0.00508 -1.94866 D94 -0.13309 -0.00035 -0.00320 -0.00090 -0.00410 -0.13719 D95 -2.20996 -0.00017 -0.00294 -0.00087 -0.00381 -2.21377 D96 1.95816 -0.00010 -0.00299 -0.00091 -0.00390 1.95427 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008887 0.001800 NO RMS Displacement 0.001587 0.001200 NO Predicted change in Energy=-2.143465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709254 -0.672698 -1.536939 2 6 0 -1.010569 -1.353022 -0.343660 3 6 0 -1.056320 1.358805 -0.310315 4 6 0 -0.729294 0.718788 -1.516912 5 6 0 0.681206 -0.716964 0.910661 6 1 0 0.382502 -1.338242 1.747648 7 6 0 0.679722 0.694296 0.942498 8 1 0 0.366257 1.285204 1.795211 9 1 0 -0.949093 2.440693 -0.250368 10 1 0 -0.880908 -2.434040 -0.318659 11 6 0 -2.123265 0.752987 0.582967 12 1 0 -2.014736 1.130282 1.608515 13 1 0 -3.104513 1.109014 0.240399 14 6 0 -2.104532 -0.804569 0.555626 15 1 0 -2.000783 -1.214468 1.569104 16 1 0 -3.071081 -1.172129 0.185414 17 8 0 1.842212 -1.140582 0.271016 18 8 0 1.831656 1.153449 0.317033 19 6 0 2.510462 0.018985 -0.208186 20 1 0 -0.302734 1.287790 -2.339916 21 1 0 -0.266996 -1.205937 -2.375238 22 1 0 3.550755 0.016897 0.146508 23 1 0 2.484453 0.042137 -1.304800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406252 0.000000 3 C 2.398346 2.712418 0.000000 4 C 1.391774 2.397505 1.404437 0.000000 5 C 2.815330 2.199999 2.969612 3.153412 0.000000 6 H 3.524683 2.512854 3.685035 4.015571 1.084324 7 C 3.153654 2.950050 2.241641 2.834541 1.411619 8 H 4.011649 3.664786 2.542121 3.534292 2.211402 9 H 3.377275 3.795360 1.088840 2.148814 3.738537 10 H 2.148487 1.089054 3.796909 3.376258 2.626744 11 C 2.919932 2.555779 1.517676 2.520678 3.183268 12 H 3.853427 3.314535 2.157010 3.404406 3.341769 13 H 3.474290 3.284410 2.135597 2.980282 4.256185 14 C 2.518535 1.518641 2.555150 2.916729 2.809638 15 H 3.407208 2.158331 3.323546 3.857157 2.806088 16 H 2.965495 2.135030 3.272711 3.457954 3.848742 17 O 3.161896 2.925972 3.871222 3.642332 1.391593 18 O 3.637066 3.846707 2.962455 3.179741 2.274724 19 C 3.551138 3.781325 3.811493 3.563497 2.267073 20 H 2.157207 3.385255 2.166153 1.087682 3.943784 21 H 1.087512 2.168373 3.385977 2.157547 3.454753 22 H 4.632193 4.787757 4.820222 4.645260 3.058887 23 H 3.280951 3.883997 3.906365 3.291051 2.955707 6 7 8 9 10 6 H 0.000000 7 C 2.206312 0.000000 8 H 2.623928 1.083768 0.000000 9 H 4.477227 2.669433 2.692525 0.000000 10 H 2.658308 3.716526 4.456080 4.875688 0.000000 11 C 3.465341 2.826560 2.819665 2.218440 3.537446 12 H 3.443794 2.809585 2.393320 2.511616 4.207607 13 H 4.518864 3.871094 3.807194 2.580708 4.220213 14 C 2.809103 3.185645 3.465332 3.537851 2.217387 15 H 2.393167 3.349794 3.449981 4.216246 2.511002 16 H 3.794127 4.257375 4.521640 4.212508 2.577473 17 O 2.085729 2.273554 3.222740 4.570421 3.071829 18 O 3.217954 1.388878 2.085609 3.116329 4.542267 19 C 3.193050 2.265332 3.196018 4.223147 4.186995 20 H 4.906503 3.477312 4.188894 2.472484 4.274551 21 H 4.175828 3.938849 4.898923 4.275306 2.472780 22 H 3.799721 3.055372 3.803663 5.126493 5.085578 23 H 3.954881 2.955117 3.955003 4.319043 4.292969 11 12 13 14 15 11 C 0.000000 12 H 1.098125 0.000000 13 H 1.098615 1.749230 0.000000 14 C 1.557909 2.204606 2.182001 0.000000 15 H 2.204166 2.345123 2.895210 1.098144 0.000000 16 H 2.182310 2.905543 2.282051 1.098350 1.749836 17 O 4.405442 4.671378 5.434307 3.971233 4.056982 18 O 3.984030 4.057486 4.936964 4.402765 4.675715 19 C 4.757742 5.001280 5.737363 4.749718 5.003150 20 H 3.484766 4.306491 3.813129 4.001076 4.942176 21 H 4.004259 4.937894 4.500228 3.482470 4.308588 22 H 5.738190 5.861039 6.744933 5.729263 5.861708 23 H 5.029914 5.469384 5.895965 5.023632 5.473183 16 17 18 19 20 16 H 0.000000 17 O 4.914139 0.000000 18 O 5.427934 2.294516 0.000000 19 C 5.720778 1.421544 1.422547 0.000000 20 H 4.482437 4.161099 3.410726 3.750761 0.000000 21 H 3.797496 3.384625 4.149622 3.729721 2.494233 22 H 6.727853 2.067457 2.067880 1.099100 4.758871 23 H 5.878702 2.072316 2.071594 1.097167 3.223589 21 22 23 21 H 0.000000 22 H 4.736005 0.000000 23 H 3.205307 1.801093 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 -0.803648 0.686974 1.484073 2 6 0 -1.037337 1.353557 0.268096 3 6 0 -1.073734 -1.358609 0.261490 4 6 0 -0.818726 -0.704705 1.477971 5 6 0 0.725821 0.709828 -0.879460 6 1 0 0.474306 1.321168 -1.738972 7 6 0 0.730004 -0.701687 -0.896066 8 1 0 0.467947 -1.302675 -1.759022 9 1 0 -0.960290 -2.440710 0.219539 10 1 0 -0.909378 2.434674 0.238938 11 6 0 -2.088907 -0.765885 -0.698428 12 1 0 -1.920267 -1.153707 -1.711855 13 1 0 -3.087345 -1.121514 -0.409281 14 6 0 -2.076008 0.791927 -0.686895 15 1 0 -1.914970 1.191364 -1.697062 16 1 0 -3.063329 1.160184 -0.377128 17 8 0 1.846765 1.144092 -0.178438 18 8 0 1.845105 -1.150321 -0.200179 19 6 0 2.489344 -0.008079 0.351074 20 1 0 -0.438903 -1.263495 2.330345 21 1 0 -0.412025 1.230572 2.340703 22 1 0 3.548387 -0.006300 0.057059 23 1 0 2.400062 -0.019650 1.444541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9361950 1.0048209 0.9382251 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4576227564 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= 1.17D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001117 0.000072 0.000215 Ang= -0.13 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) = -500.492457267 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0095 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 -0.000029406 -0.000024957 -0.000008431 2 6 0.010848500 0.004083014 0.007980407 3 6 0.010999079 -0.004217550 0.007947391 4 6 0.000009328 0.000012061 0.000020345 5 6 -0.010928014 -0.004111032 -0.008040068 6 1 -0.000017647 -0.000003886 0.000036636 7 6 -0.010914925 0.004264335 -0.007985715 8 1 -0.000036017 0.000001588 -0.000011617 9 1 0.000006609 -0.000000795 0.000002005 10 1 0.000021091 0.000010331 0.000012693 11 6 0.000014102 -0.000000329 -0.000001365 12 1 -0.000001578 0.000000867 0.000001810 13 1 -0.000002054 0.000001326 0.000002571 14 6 -0.000002381 0.000000725 0.000023701 15 1 0.000037941 0.000003041 -0.000009456 16 1 -0.000001711 0.000002307 -0.000001490 17 8 0.000053151 0.000037235 -0.000007500 18 8 -0.000063770 0.000022334 0.000069218 19 6 0.000030231 -0.000102399 -0.000030517 20 1 -0.000006137 0.000001706 -0.000003406 21 1 -0.000001487 0.000003705 -0.000002856 22 1 -0.000008554 0.000007509 0.000000792 23 1 -0.000006350 0.000008866 0.000004852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010999079 RMS 0.003409423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013590836 RMS 0.001321045 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -5.81D-07 DEPred=-2.14D-07 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.85D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00287 0.00569 0.00915 0.01585 Eigenvalues --- 0.01926 0.02136 0.02439 0.02716 0.03143 Eigenvalues --- 0.03384 0.03682 0.03803 0.04275 0.04315 Eigenvalues --- 0.04982 0.05270 0.05716 0.06076 0.06309 Eigenvalues --- 0.06961 0.07184 0.07312 0.07785 0.08385 Eigenvalues --- 0.08862 0.09653 0.09885 0.10082 0.10527 Eigenvalues --- 0.11754 0.11986 0.12243 0.13718 0.15330 Eigenvalues --- 0.15573 0.17730 0.19986 0.24510 0.25794 Eigenvalues --- 0.29089 0.29993 0.30533 0.31506 0.32237 Eigenvalues --- 0.32380 0.32608 0.33084 0.33921 0.34559 Eigenvalues --- 0.34842 0.35058 0.35232 0.35265 0.37000 Eigenvalues --- 0.37190 0.40992 0.43256 0.45010 0.45450 Eigenvalues --- 0.483041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.98217477D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15459 -1.72707 0.33940 0.37349 -0.14041 Iteration 1 RMS(Cart)= 0.00098488 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65743 -0.00043 0.00000 -0.00001 -0.00001 2.65742 R2 2.63007 -0.00069 0.00000 0.00004 0.00004 2.63011 R3 2.05510 0.00000 0.00001 0.00000 0.00001 2.05511 R4 4.15740 -0.00857 0.00000 0.00000 0.00000 4.15739 R5 4.74861 -0.00318 0.00030 -0.00004 0.00026 4.74886 R6 2.05801 0.00067 -0.00002 0.00000 -0.00002 2.05799 R7 2.86982 0.00042 -0.00002 0.00004 0.00001 2.86983 R8 2.65400 -0.00024 0.00000 0.00000 0.00000 2.65400 R9 4.23609 -0.01359 0.00000 0.00000 0.00000 4.23609 R10 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R11 2.86799 -0.00018 -0.00008 0.00002 -0.00005 2.86794 R12 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R13 2.04907 0.00125 0.00002 0.00001 0.00002 2.04910 R14 2.66757 0.00086 0.00012 -0.00001 0.00012 2.66769 R15 2.62973 -0.00014 0.00016 0.00000 0.00016 2.62989 R16 5.02347 -0.00155 0.00029 0.00015 0.00044 5.02392 R17 4.52243 -0.00112 -0.00167 -0.00125 -0.00291 4.51952 R18 2.04803 0.00000 0.00002 0.00000 0.00002 2.04804 R19 2.62460 -0.00005 -0.00014 -0.00002 -0.00016 2.62444 R20 2.07516 0.00000 0.00002 0.00000 0.00001 2.07517 R21 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 R22 2.94402 -0.00039 0.00007 0.00001 0.00008 2.94410 R23 2.07519 -0.00030 -0.00002 -0.00001 -0.00003 2.07516 R24 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 R25 2.68633 0.00013 -0.00014 -0.00002 -0.00017 2.68616 R26 2.68822 0.00031 0.00024 0.00005 0.00029 2.68852 R27 2.07700 -0.00001 -0.00010 -0.00001 -0.00011 2.07688 R28 2.07335 0.00000 0.00001 0.00000 0.00001 2.07336 A1 2.05826 -0.00026 -0.00008 0.00002 -0.00006 2.05820 A2 2.09904 0.00015 0.00012 -0.00004 0.00008 2.09912 A3 2.10270 0.00009 -0.00018 0.00009 -0.00010 2.10261 A4 1.75093 -0.00061 0.00063 0.00010 0.00073 1.75166 A5 2.19515 -0.00007 0.00064 0.00011 0.00075 2.19590 A6 2.06484 -0.00030 0.00012 -0.00001 0.00011 2.06495 A7 2.07386 0.00033 -0.00015 0.00001 -0.00014 2.07373 A8 1.75416 0.00091 -0.00036 0.00000 -0.00037 1.75380 A9 1.68294 0.00020 -0.00026 -0.00019 -0.00045 1.68250 A10 1.47505 -0.00014 -0.00065 -0.00029 -0.00094 1.47411 A11 2.01601 -0.00028 0.00000 0.00005 0.00005 2.01606 A12 1.73628 -0.00045 0.00002 0.00005 0.00007 1.73635 A13 2.06823 -0.00019 -0.00001 0.00002 0.00000 2.06823 A14 2.07998 0.00027 0.00008 -0.00003 0.00005 2.08003 A15 1.75942 0.00010 -0.00008 0.00004 -0.00004 1.75938 A16 1.66812 0.00048 -0.00011 -0.00009 -0.00020 1.66792 A17 2.01912 -0.00013 0.00002 0.00001 0.00003 2.01914 A18 2.06160 -0.00006 0.00003 0.00002 0.00005 2.06165 A19 2.10190 0.00000 -0.00010 0.00005 -0.00005 2.10186 A20 2.09785 0.00003 0.00003 -0.00004 -0.00001 2.09784 A21 1.87664 -0.00087 -0.00013 0.00003 -0.00011 1.87653 A22 1.86658 -0.00046 0.00034 0.00005 0.00040 1.86698 A23 2.15930 -0.00071 0.00009 -0.00010 -0.00001 2.15929 A24 1.99349 -0.00038 -0.00031 0.00008 -0.00022 1.99326 A25 1.89186 0.00036 -0.00004 -0.00002 -0.00005 1.89181 A26 0.90984 0.00068 0.00012 0.00010 0.00022 0.91006 A27 1.33575 -0.00233 -0.00045 -0.00007 -0.00052 1.33523 A28 1.75902 -0.00171 0.00059 0.00022 0.00080 1.75982 A29 1.03564 0.00066 0.00002 0.00010 0.00012 1.03576 A30 1.85936 0.00182 0.00007 0.00001 0.00007 1.85943 A31 1.62492 -0.00041 -0.00034 -0.00017 -0.00050 1.62442 A32 1.86779 -0.00095 0.00060 0.00014 0.00075 1.86853 A33 2.16898 -0.00028 -0.00013 0.00000 -0.00013 2.16886 A34 1.89598 -0.00043 -0.00002 -0.00003 -0.00005 1.89593 A35 1.99761 0.00033 -0.00005 0.00006 0.00002 1.99762 A36 1.92096 0.00014 0.00005 -0.00007 -0.00001 1.92095 A37 1.89127 -0.00004 0.00009 -0.00003 0.00006 1.89133 A38 1.96092 -0.00017 -0.00004 0.00003 -0.00001 1.96091 A39 1.84226 -0.00003 0.00001 -0.00004 -0.00003 1.84223 A40 1.93768 -0.00011 -0.00003 0.00004 0.00001 1.93769 A41 1.90632 0.00021 -0.00008 0.00006 -0.00002 1.90630 A42 1.96072 -0.00039 -0.00002 0.00000 -0.00002 1.96070 A43 1.92160 0.00053 0.00002 -0.00008 -0.00007 1.92153 A44 1.88963 0.00008 0.00007 -0.00002 0.00005 1.88968 A45 1.93705 -0.00033 -0.00006 0.00003 -0.00003 1.93702 A46 1.90700 0.00033 -0.00008 0.00005 -0.00002 1.90698 A47 1.84346 -0.00019 0.00009 0.00001 0.00010 1.84356 A48 1.75407 -0.00095 0.00008 0.00022 0.00030 1.75437 A49 1.87426 -0.00027 -0.00019 0.00002 -0.00017 1.87409 A50 1.87381 0.00011 -0.00013 0.00003 -0.00010 1.87371 A51 1.87732 0.00018 -0.00005 -0.00009 -0.00015 1.87717 A52 1.91198 -0.00019 -0.00005 0.00000 -0.00004 1.91193 A53 1.92090 0.00011 0.00018 0.00007 0.00025 1.92116 A54 1.91135 -0.00011 -0.00005 -0.00003 -0.00008 1.91127 A55 1.91865 0.00001 -0.00015 0.00004 -0.00010 1.91855 A56 1.92307 0.00001 0.00012 0.00000 0.00012 1.92318 D1 -1.13097 0.00032 0.00026 0.00008 0.00034 -1.13062 D2 -1.16392 0.00024 0.00088 0.00025 0.00113 -1.16280 D3 -3.01547 -0.00028 0.00025 0.00003 0.00028 -3.01519 D4 0.67196 0.00029 0.00030 -0.00008 0.00022 0.67217 D5 1.78212 0.00021 -0.00048 0.00042 -0.00005 1.78207 D6 1.74916 0.00014 0.00014 0.00059 0.00073 1.74989 D7 -0.10239 -0.00038 -0.00048 0.00037 -0.00011 -0.10250 D8 -2.69814 0.00018 -0.00044 0.00026 -0.00018 -2.69832 D9 -0.00638 0.00007 0.00007 0.00004 0.00011 -0.00627 D10 2.91270 -0.00009 -0.00009 0.00017 0.00008 2.91278 D11 -2.91897 0.00017 0.00077 -0.00029 0.00048 -2.91849 D12 0.00011 0.00001 0.00061 -0.00016 0.00045 0.00056 D13 0.98556 0.00015 -0.00131 -0.00021 -0.00152 0.98404 D14 -1.04326 0.00039 -0.00137 -0.00023 -0.00160 -1.04487 D15 3.10786 -0.00008 -0.00109 -0.00018 -0.00128 3.10658 D16 1.07904 0.00016 -0.00115 -0.00021 -0.00136 1.07768 D17 -1.12467 -0.00011 -0.00124 -0.00019 -0.00142 -1.12610 D18 3.12969 0.00013 -0.00130 -0.00021 -0.00151 3.12818 D19 2.42728 0.00014 -0.00020 -0.00014 -0.00035 2.42694 D20 0.30053 -0.00015 0.00028 0.00004 0.00032 0.30085 D21 -0.64104 -0.00035 -0.00080 0.00008 -0.00072 -0.64176 D22 -2.80946 -0.00003 -0.00072 0.00010 -0.00061 -2.81008 D23 1.46641 -0.00013 -0.00087 0.00014 -0.00073 1.46569 D24 1.20082 -0.00085 -0.00025 0.00009 -0.00017 1.20065 D25 -0.96760 -0.00054 -0.00017 0.00010 -0.00006 -0.96767 D26 -2.97491 -0.00063 -0.00032 0.00014 -0.00018 -2.97509 D27 1.59526 -0.00041 -0.00049 0.00004 -0.00046 1.59480 D28 -0.57316 -0.00009 -0.00041 0.00006 -0.00035 -0.57352 D29 -2.58047 -0.00019 -0.00056 0.00010 -0.00046 -2.58093 D30 3.03158 0.00021 -0.00080 0.00000 -0.00080 3.03078 D31 0.86316 0.00053 -0.00071 0.00001 -0.00070 0.86246 D32 -1.14414 0.00043 -0.00086 0.00005 -0.00081 -1.14495 D33 1.12239 0.00001 -0.00008 -0.00007 -0.00015 1.12224 D34 -1.79723 0.00017 0.00010 -0.00022 -0.00012 -1.79734 D35 3.00523 -0.00023 -0.00017 0.00002 -0.00016 3.00508 D36 0.08562 -0.00006 0.00001 -0.00013 -0.00012 0.08550 D37 -0.65596 -0.00037 0.00001 0.00001 0.00003 -0.65593 D38 2.70761 -0.00021 0.00019 -0.00013 0.00006 2.70767 D39 -0.98585 -0.00033 -0.00106 -0.00008 -0.00114 -0.98699 D40 3.07755 -0.00040 -0.00081 -0.00001 -0.00082 3.07674 D41 1.03984 -0.00039 -0.00076 -0.00005 -0.00081 1.03903 D42 -3.10865 -0.00001 -0.00103 -0.00013 -0.00116 -3.10981 D43 0.95475 -0.00008 -0.00077 -0.00006 -0.00083 0.95392 D44 -1.08297 -0.00008 -0.00073 -0.00009 -0.00082 -1.08379 D45 1.12347 -0.00003 -0.00101 -0.00012 -0.00112 1.12235 D46 -1.09631 -0.00009 -0.00075 -0.00005 -0.00080 -1.09711 D47 -3.13403 -0.00009 -0.00070 -0.00008 -0.00079 -3.13482 D48 2.78543 0.00007 -0.00056 0.00002 -0.00054 2.78488 D49 -1.49132 0.00009 -0.00047 -0.00008 -0.00055 -1.49187 D50 0.61652 0.00022 -0.00054 -0.00001 -0.00054 0.61598 D51 0.96807 0.00024 -0.00054 0.00002 -0.00052 0.96755 D52 2.97452 0.00026 -0.00045 -0.00008 -0.00052 2.97399 D53 -1.20084 0.00039 -0.00051 0.00000 -0.00052 -1.20135 D54 -0.86163 -0.00010 -0.00039 0.00002 -0.00037 -0.86200 D55 1.14482 -0.00007 -0.00030 -0.00008 -0.00038 1.14444 D56 -3.03053 0.00006 -0.00037 -0.00001 -0.00037 -3.03091 D57 2.33277 0.00073 0.00027 0.00005 0.00032 2.33309 D58 1.38001 0.00022 0.00068 0.00007 0.00074 1.38075 D59 -1.58126 -0.00010 -0.00011 0.00000 -0.00011 -1.58137 D60 -2.53401 -0.00061 0.00029 0.00002 0.00031 -2.53370 D61 0.00135 0.00015 0.00134 0.00016 0.00150 0.00285 D62 1.84615 0.00092 0.00089 -0.00005 0.00083 1.84699 D63 -2.00535 0.00054 0.00061 0.00001 0.00062 -2.00473 D64 -1.86331 -0.00169 0.00119 0.00022 0.00141 -1.86190 D65 -0.01851 -0.00092 0.00073 0.00001 0.00075 -0.01777 D66 2.41318 -0.00130 0.00046 0.00007 0.00053 2.41371 D67 2.01348 -0.00065 0.00165 0.00023 0.00188 2.01536 D68 -2.42491 0.00011 0.00120 0.00002 0.00122 -2.42369 D69 0.00678 -0.00027 0.00093 0.00008 0.00100 0.00778 D70 1.92664 -0.00099 -0.00232 -0.00034 -0.00266 1.92398 D71 -2.57537 0.00119 -0.00207 -0.00031 -0.00238 -2.57776 D72 -0.09203 0.00007 -0.00232 -0.00039 -0.00272 -0.09475 D73 -0.42733 0.00017 -0.00039 -0.00007 -0.00046 -0.42780 D74 0.25633 -0.00138 -0.00133 -0.00023 -0.00156 0.25477 D75 -0.91542 0.00000 -0.00036 -0.00003 -0.00039 -0.91581 D76 -1.92003 -0.00106 0.00046 0.00021 0.00066 -1.91936 D77 0.08118 0.00036 0.00084 0.00027 0.00110 0.08228 D78 2.58965 -0.00022 0.00055 0.00030 0.00085 2.59050 D79 0.01379 0.00004 0.00085 -0.00004 0.00080 0.01459 D80 2.17362 0.00019 0.00081 -0.00012 0.00068 2.17430 D81 -2.08364 -0.00003 0.00083 -0.00006 0.00077 -2.08286 D82 -2.14584 0.00005 0.00083 -0.00001 0.00082 -2.14502 D83 0.01400 0.00021 0.00078 -0.00009 0.00069 0.01469 D84 2.03993 -0.00002 0.00081 -0.00002 0.00079 2.04071 D85 2.11294 0.00003 0.00088 -0.00002 0.00086 2.11380 D86 -2.01041 0.00018 0.00084 -0.00010 0.00074 -2.00968 D87 0.01551 -0.00005 0.00086 -0.00004 0.00083 0.01634 D88 0.61439 -0.00033 0.00072 0.00014 0.00085 0.61524 D89 -1.56765 0.00003 0.00078 0.00017 0.00095 -1.56670 D90 2.65074 -0.00008 0.00085 0.00008 0.00093 2.65168 D91 0.14136 0.00015 0.00283 0.00055 0.00338 0.14474 D92 2.21755 0.00001 0.00270 0.00047 0.00317 2.22072 D93 -1.94866 -0.00003 0.00293 0.00051 0.00345 -1.94521 D94 -0.13719 -0.00035 -0.00227 -0.00051 -0.00277 -0.13996 D95 -2.21377 -0.00016 -0.00215 -0.00044 -0.00259 -2.21636 D96 1.95427 -0.00010 -0.00217 -0.00045 -0.00261 1.95165 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005599 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-1.049347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708883 -0.672211 -1.537296 2 6 0 -1.009811 -1.352791 -0.344072 3 6 0 -1.056562 1.359016 -0.310284 4 6 0 -0.729511 0.719284 -1.517024 5 6 0 0.680849 -0.716474 0.911619 6 1 0 0.381107 -1.336982 1.748823 7 6 0 0.679770 0.694873 0.942322 8 1 0 0.366229 1.286446 1.794557 9 1 0 -0.949630 2.440924 -0.250172 10 1 0 -0.879491 -2.433717 -0.319006 11 6 0 -2.123025 0.752698 0.583188 12 1 0 -2.014053 1.129536 1.608863 13 1 0 -3.104490 1.108765 0.241285 14 6 0 -2.104148 -0.804886 0.555105 15 1 0 -2.000592 -1.215223 1.568409 16 1 0 -3.070555 -1.172327 0.184410 17 8 0 1.842753 -1.140930 0.273978 18 8 0 1.832085 1.153085 0.317057 19 6 0 2.509967 0.017893 -0.208198 20 1 0 -0.303318 1.288567 -2.340026 21 1 0 -0.266140 -1.205027 -2.375617 22 1 0 3.550884 0.016337 0.144475 23 1 0 2.481716 0.039818 -1.304788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406247 0.000000 3 C 2.398400 2.712420 0.000000 4 C 1.391795 2.397473 1.404437 0.000000 5 C 2.816115 2.199999 2.969730 3.154176 0.000000 6 H 3.525419 2.512989 3.684456 4.015901 1.084337 7 C 3.153693 2.949987 2.241641 2.834617 1.411680 8 H 4.011664 3.665078 2.541644 3.533962 2.211392 9 H 3.377315 3.795353 1.088840 2.148816 3.738633 10 H 2.148544 1.089042 3.796873 3.376263 2.626409 11 C 2.920036 2.555805 1.517648 2.520692 3.182458 12 H 3.853320 3.314273 2.156982 3.404339 3.340119 13 H 3.474789 3.284749 2.135618 2.980583 4.255542 14 C 2.518434 1.518649 2.555152 2.916580 2.809115 15 H 3.407166 2.158276 3.323760 3.857183 2.805397 16 H 2.965111 2.135071 3.272398 3.457392 3.848333 17 O 3.164058 2.926430 3.872611 3.644809 1.391679 18 O 3.636874 3.846151 2.963147 3.180222 2.274664 19 C 3.550175 3.779692 3.811713 3.563593 2.266927 20 H 2.157199 3.385223 2.166147 1.087683 3.944866 21 H 1.087519 2.168422 3.385954 2.157514 3.455632 22 H 4.631206 4.786766 4.820596 4.645051 3.059840 23 H 3.277342 3.879832 3.904962 3.289179 2.954244 6 7 8 9 10 6 H 0.000000 7 C 2.206372 0.000000 8 H 2.623869 1.083776 0.000000 9 H 4.476540 2.669397 2.691694 0.000000 10 H 2.658543 3.716223 4.456296 4.875631 0.000000 11 C 3.463545 2.826301 2.819341 2.218434 3.537452 12 H 3.440943 2.808894 2.392664 2.511721 4.207218 13 H 4.517049 3.870837 3.806588 2.580620 4.220630 14 C 2.807950 3.185814 3.465930 3.537889 2.217419 15 H 2.391625 3.350342 3.451280 4.216535 2.510763 16 H 3.793214 4.257441 4.522126 4.212216 2.577847 17 O 2.085668 2.273628 3.222490 4.571850 3.071407 18 O 3.218031 1.388793 2.085551 3.117405 4.541185 19 C 3.193378 2.265308 3.196227 4.223937 4.184626 20 H 4.907202 3.477462 4.188445 2.472475 4.274563 21 H 4.177002 3.938666 4.898743 4.275235 2.472959 22 H 3.801695 3.056185 3.804993 5.127279 5.083876 23 H 3.953818 2.953914 3.954150 4.318756 4.288106 11 12 13 14 15 11 C 0.000000 12 H 1.098131 0.000000 13 H 1.098615 1.749215 0.000000 14 C 1.557951 2.204657 2.182023 0.000000 15 H 2.204169 2.345147 2.894955 1.098128 0.000000 16 H 2.182328 2.905828 2.282053 1.098349 1.749889 17 O 4.405546 4.670320 5.434833 3.971144 4.056153 18 O 3.984222 4.057350 4.937355 4.402754 4.675914 19 C 4.757188 5.000421 5.737086 4.748648 5.002204 20 H 3.484776 4.306463 3.813406 4.000914 4.942223 21 H 4.004402 4.937759 4.500894 3.482459 4.308569 22 H 5.738287 5.861071 6.745129 5.729085 5.862014 23 H 5.027553 5.467063 5.893953 5.020247 5.470052 16 17 18 19 20 16 H 0.000000 17 O 4.914225 0.000000 18 O 5.427800 2.294445 0.000000 19 C 5.719527 1.421457 1.422701 0.000000 20 H 4.481783 4.164264 3.411508 3.751516 0.000000 21 H 3.797309 3.387018 4.148944 3.728271 2.494125 22 H 6.727405 2.067305 2.067910 1.099040 4.758801 23 H 5.874923 2.072424 2.071658 1.097173 3.222965 21 22 23 21 H 0.000000 22 H 4.734159 0.000000 23 H 3.201098 1.801120 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 -0.803760 0.684626 1.485356 2 6 0 -1.036405 1.353265 0.270314 3 6 0 -1.074623 -1.358863 0.259343 4 6 0 -0.819845 -0.707051 1.476994 5 6 0 0.725945 0.710337 -0.878928 6 1 0 0.473921 1.322201 -1.737935 7 6 0 0.730030 -0.701229 -0.896382 8 1 0 0.468005 -1.301570 -1.759808 9 1 0 -0.961787 -2.440962 0.215718 10 1 0 -0.907434 2.434291 0.242713 11 6 0 -2.088761 -0.763960 -0.700275 12 1 0 -1.919416 -1.149938 -1.714295 13 1 0 -3.087596 -1.119731 -0.412682 14 6 0 -2.075277 0.793866 -0.685778 15 1 0 -1.913942 1.195124 -1.695157 16 1 0 -3.062485 1.161878 -0.375363 17 8 0 1.847776 1.144076 -0.178832 18 8 0 1.845120 -1.150261 -0.200904 19 6 0 2.488586 -0.008280 0.352185 20 1 0 -0.440880 -1.267452 2.328693 21 1 0 -0.411801 1.226463 2.342956 22 1 0 3.548247 -0.006928 0.060626 23 1 0 2.396656 -0.020154 1.445435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9358721 1.0047902 0.9382774 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4509100069 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= 1.17D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000658 0.000104 0.000143 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) = -500.492457597 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0095 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 0.000013649 0.000013303 0.000003816 2 6 0.010842329 0.004072822 0.008026254 3 6 0.011021545 -0.004213931 0.007937633 4 6 0.000001469 -0.000008306 0.000004131 5 6 -0.010891871 -0.004094568 -0.008073641 6 1 -0.000006254 0.000004172 0.000020680 7 6 -0.010943222 0.004223596 -0.007949250 8 1 -0.000028888 0.000003117 -0.000016446 9 1 0.000000724 -0.000000824 -0.000000592 10 1 0.000009299 0.000003364 0.000002198 11 6 0.000002488 -0.000017611 0.000004645 12 1 -0.000002438 0.000000256 0.000002133 13 1 -0.000000580 0.000000564 0.000001058 14 6 -0.000009150 0.000013449 0.000017510 15 1 0.000023219 0.000002111 -0.000004433 16 1 -0.000000474 0.000000717 -0.000000731 17 8 0.000011346 0.000019912 -0.000008066 18 8 -0.000019366 0.000009788 0.000040415 19 6 0.000001159 -0.000039404 -0.000001497 20 1 -0.000004448 0.000003611 -0.000001360 21 1 -0.000015737 -0.000003912 -0.000004471 22 1 -0.000001540 0.000005441 -0.000001667 23 1 -0.000003258 0.000002333 0.000001680 ------------------------------------------------------------------- Cartesian Forces: Max 0.011021545 RMS 0.003409654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013589581 RMS 0.001321307 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.30D-07 DEPred=-1.05D-07 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.20D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00281 0.00572 0.00930 0.01475 Eigenvalues --- 0.01916 0.02081 0.02305 0.02647 0.02995 Eigenvalues --- 0.03373 0.03516 0.03729 0.03982 0.04327 Eigenvalues --- 0.04743 0.05147 0.05729 0.06075 0.06165 Eigenvalues --- 0.06770 0.07081 0.07264 0.07721 0.08384 Eigenvalues --- 0.08799 0.09574 0.09691 0.10065 0.10471 Eigenvalues --- 0.11631 0.11948 0.12235 0.13794 0.15319 Eigenvalues --- 0.15594 0.17692 0.19804 0.24453 0.25774 Eigenvalues --- 0.28901 0.30076 0.30549 0.31516 0.32222 Eigenvalues --- 0.32380 0.32584 0.33085 0.33915 0.34594 Eigenvalues --- 0.34840 0.34953 0.35232 0.35266 0.35935 Eigenvalues --- 0.37187 0.39309 0.43413 0.44438 0.45063 Eigenvalues --- 0.480191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.95767463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98662 -1.31732 0.11992 0.42629 -0.21551 Iteration 1 RMS(Cart)= 0.00045831 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65742 -0.00042 -0.00001 0.00000 -0.00001 2.65741 R2 2.63011 -0.00071 0.00002 -0.00005 -0.00003 2.63008 R3 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R4 4.15739 -0.00858 0.00000 0.00000 0.00000 4.15739 R5 4.74886 -0.00319 0.00028 -0.00008 0.00021 4.74907 R6 2.05799 0.00067 -0.00002 0.00000 -0.00002 2.05797 R7 2.86983 0.00042 0.00002 0.00002 0.00003 2.86986 R8 2.65400 -0.00024 -0.00001 0.00000 -0.00001 2.65399 R9 4.23609 -0.01359 0.00000 0.00000 0.00000 4.23609 R10 2.05761 0.00000 0.00000 0.00000 0.00000 2.05760 R11 2.86794 -0.00017 -0.00001 0.00004 0.00003 2.86797 R12 2.05542 0.00000 0.00000 0.00000 0.00001 2.05543 R13 2.04910 0.00124 0.00003 0.00000 0.00003 2.04913 R14 2.66769 0.00084 0.00011 -0.00004 0.00007 2.66776 R15 2.62989 -0.00017 0.00010 -0.00001 0.00009 2.62998 R16 5.02392 -0.00155 0.00008 0.00010 0.00019 5.02411 R17 4.51952 -0.00110 -0.00147 -0.00084 -0.00231 4.51721 R18 2.04804 0.00000 0.00001 -0.00002 -0.00001 2.04803 R19 2.62444 -0.00002 -0.00020 0.00001 -0.00019 2.62424 R20 2.07517 0.00000 0.00001 0.00000 0.00002 2.07518 R21 2.07608 0.00000 0.00001 0.00000 0.00000 2.07609 R22 2.94410 -0.00040 0.00001 -0.00005 -0.00004 2.94406 R23 2.07516 -0.00029 -0.00002 0.00000 -0.00002 2.07514 R24 2.07558 0.00000 0.00001 0.00000 0.00000 2.07558 R25 2.68616 0.00015 -0.00013 -0.00001 -0.00014 2.68602 R26 2.68852 0.00027 0.00025 -0.00004 0.00021 2.68873 R27 2.07688 0.00000 -0.00007 0.00001 -0.00006 2.07682 R28 2.07336 0.00000 -0.00001 0.00001 0.00000 2.07336 A1 2.05820 -0.00026 -0.00004 0.00001 -0.00003 2.05817 A2 2.09912 0.00014 0.00005 -0.00001 0.00004 2.09917 A3 2.10261 0.00010 0.00000 0.00003 0.00003 2.10263 A4 1.75166 -0.00062 0.00037 0.00004 0.00042 1.75207 A5 2.19590 -0.00008 0.00037 0.00005 0.00042 2.19632 A6 2.06495 -0.00030 0.00011 -0.00004 0.00007 2.06502 A7 2.07373 0.00033 -0.00006 0.00005 -0.00001 2.07372 A8 1.75380 0.00092 -0.00029 0.00006 -0.00023 1.75357 A9 1.68250 0.00020 -0.00031 -0.00011 -0.00042 1.68208 A10 1.47411 -0.00013 -0.00049 -0.00015 -0.00065 1.47346 A11 2.01606 -0.00028 0.00006 -0.00001 0.00005 2.01611 A12 1.73635 -0.00045 0.00014 0.00008 0.00022 1.73657 A13 2.06823 -0.00019 0.00001 -0.00002 -0.00001 2.06822 A14 2.08003 0.00027 0.00003 -0.00001 0.00001 2.08004 A15 1.75938 0.00010 -0.00002 0.00002 0.00000 1.75938 A16 1.66792 0.00049 -0.00025 0.00001 -0.00024 1.66767 A17 2.01914 -0.00013 0.00003 -0.00002 0.00001 2.01915 A18 2.06165 -0.00007 0.00007 -0.00003 0.00003 2.06168 A19 2.10186 0.00001 0.00000 0.00001 0.00002 2.10188 A20 2.09784 0.00003 -0.00002 0.00001 -0.00001 2.09784 A21 1.87653 -0.00086 0.00001 0.00005 0.00007 1.87660 A22 1.86698 -0.00047 0.00022 0.00003 0.00026 1.86723 A23 2.15929 -0.00071 -0.00007 -0.00006 -0.00013 2.15916 A24 1.99326 -0.00038 -0.00008 0.00002 -0.00006 1.99320 A25 1.89181 0.00037 -0.00011 0.00001 -0.00010 1.89171 A26 0.91006 0.00069 0.00009 0.00008 0.00017 0.91023 A27 1.33523 -0.00233 -0.00029 0.00000 -0.00029 1.33495 A28 1.75982 -0.00170 0.00025 0.00010 0.00036 1.76019 A29 1.03576 0.00066 0.00006 0.00008 0.00015 1.03591 A30 1.85943 0.00182 -0.00003 -0.00006 -0.00009 1.85934 A31 1.62442 -0.00040 -0.00045 -0.00011 -0.00056 1.62386 A32 1.86853 -0.00096 0.00047 0.00007 0.00054 1.86908 A33 2.16886 -0.00028 -0.00010 0.00008 -0.00003 2.16883 A34 1.89593 -0.00042 0.00006 0.00002 0.00007 1.89600 A35 1.99762 0.00033 0.00009 -0.00002 0.00007 1.99769 A36 1.92095 0.00014 -0.00002 0.00005 0.00002 1.92098 A37 1.89133 -0.00004 0.00004 -0.00001 0.00003 1.89136 A38 1.96091 -0.00017 0.00001 0.00001 0.00001 1.96092 A39 1.84223 -0.00003 -0.00006 0.00001 -0.00004 1.84218 A40 1.93769 -0.00011 0.00002 -0.00002 0.00000 1.93769 A41 1.90630 0.00021 0.00001 -0.00003 -0.00002 1.90628 A42 1.96070 -0.00039 0.00001 -0.00003 -0.00002 1.96069 A43 1.92153 0.00053 -0.00005 -0.00003 -0.00009 1.92144 A44 1.88968 0.00008 0.00000 0.00005 0.00005 1.88973 A45 1.93702 -0.00033 -0.00001 0.00000 -0.00001 1.93701 A46 1.90698 0.00033 0.00000 -0.00001 -0.00001 1.90697 A47 1.84356 -0.00019 0.00005 0.00003 0.00008 1.84364 A48 1.75437 -0.00095 0.00020 0.00019 0.00039 1.75476 A49 1.87409 -0.00027 -0.00002 -0.00005 -0.00007 1.87402 A50 1.87371 0.00010 -0.00008 -0.00005 -0.00013 1.87358 A51 1.87717 0.00019 -0.00010 0.00004 -0.00006 1.87710 A52 1.91193 -0.00019 0.00004 0.00003 0.00007 1.91200 A53 1.92116 0.00010 0.00017 -0.00006 0.00011 1.92127 A54 1.91127 -0.00011 -0.00015 0.00006 -0.00009 1.91118 A55 1.91855 0.00001 -0.00009 -0.00002 -0.00010 1.91845 A56 1.92318 0.00000 0.00012 -0.00004 0.00007 1.92326 D1 -1.13062 0.00031 0.00023 0.00007 0.00030 -1.13032 D2 -1.16280 0.00024 0.00056 0.00012 0.00068 -1.16212 D3 -3.01519 -0.00028 0.00030 -0.00002 0.00029 -3.01490 D4 0.67217 0.00028 0.00007 -0.00002 0.00005 0.67222 D5 1.78207 0.00022 0.00026 0.00022 0.00048 1.78255 D6 1.74989 0.00014 0.00059 0.00027 0.00086 1.75075 D7 -0.10250 -0.00038 0.00033 0.00013 0.00047 -0.10204 D8 -2.69832 0.00019 0.00010 0.00013 0.00023 -2.69809 D9 -0.00627 0.00007 0.00004 -0.00002 0.00002 -0.00626 D10 2.91278 -0.00009 0.00028 -0.00004 0.00025 2.91302 D11 -2.91849 0.00016 0.00000 -0.00016 -0.00017 -2.91865 D12 0.00056 0.00000 0.00025 -0.00018 0.00006 0.00063 D13 0.98404 0.00015 -0.00062 -0.00003 -0.00066 0.98338 D14 -1.04487 0.00039 -0.00061 -0.00008 -0.00070 -1.04556 D15 3.10658 -0.00007 -0.00048 -0.00004 -0.00052 3.10607 D16 1.07768 0.00017 -0.00047 -0.00009 -0.00056 1.07712 D17 -1.12610 -0.00010 -0.00056 -0.00006 -0.00063 -1.12673 D18 3.12818 0.00013 -0.00055 -0.00012 -0.00067 3.12751 D19 2.42694 0.00015 -0.00017 -0.00008 -0.00026 2.42668 D20 0.30085 -0.00015 0.00017 -0.00004 0.00013 0.30098 D21 -0.64176 -0.00034 -0.00033 0.00015 -0.00018 -0.64194 D22 -2.81008 -0.00003 -0.00029 0.00020 -0.00009 -2.81017 D23 1.46569 -0.00012 -0.00031 0.00015 -0.00017 1.46552 D24 1.20065 -0.00086 -0.00009 0.00015 0.00005 1.20071 D25 -0.96767 -0.00054 -0.00005 0.00019 0.00014 -0.96753 D26 -2.97509 -0.00064 -0.00008 0.00014 0.00007 -2.97502 D27 1.59480 -0.00041 -0.00022 0.00013 -0.00009 1.59472 D28 -0.57352 -0.00010 -0.00018 0.00018 0.00000 -0.57352 D29 -2.58093 -0.00020 -0.00021 0.00013 -0.00008 -2.58101 D30 3.03078 0.00022 -0.00057 0.00016 -0.00041 3.03037 D31 0.86246 0.00054 -0.00053 0.00020 -0.00033 0.86213 D32 -1.14495 0.00044 -0.00056 0.00016 -0.00040 -1.14536 D33 1.12224 0.00001 -0.00011 0.00001 -0.00010 1.12214 D34 -1.79734 0.00017 -0.00036 0.00003 -0.00033 -1.79768 D35 3.00508 -0.00022 -0.00004 0.00007 0.00003 3.00511 D36 0.08550 -0.00006 -0.00029 0.00009 -0.00020 0.08529 D37 -0.65593 -0.00037 0.00009 -0.00004 0.00005 -0.65588 D38 2.70767 -0.00021 -0.00016 -0.00002 -0.00018 2.70749 D39 -0.98699 -0.00033 -0.00035 0.00000 -0.00035 -0.98734 D40 3.07674 -0.00040 -0.00005 -0.00002 -0.00007 3.07667 D41 1.03903 -0.00039 -0.00007 0.00002 -0.00005 1.03898 D42 -3.10981 -0.00001 -0.00040 -0.00001 -0.00041 -3.11022 D43 0.95392 -0.00008 -0.00009 -0.00003 -0.00012 0.95380 D44 -1.08379 -0.00007 -0.00012 0.00001 -0.00011 -1.08390 D45 1.12235 -0.00003 -0.00036 0.00001 -0.00035 1.12199 D46 -1.09711 -0.00010 -0.00005 -0.00001 -0.00007 -1.09718 D47 -3.13482 -0.00009 -0.00008 0.00003 -0.00005 -3.13487 D48 2.78488 0.00007 -0.00034 0.00018 -0.00016 2.78472 D49 -1.49187 0.00009 -0.00040 0.00021 -0.00019 -1.49205 D50 0.61598 0.00022 -0.00035 0.00017 -0.00018 0.61579 D51 0.96755 0.00024 -0.00036 0.00009 -0.00027 0.96728 D52 2.97399 0.00026 -0.00042 0.00012 -0.00030 2.97369 D53 -1.20135 0.00039 -0.00037 0.00008 -0.00029 -1.20164 D54 -0.86200 -0.00010 -0.00022 0.00007 -0.00014 -0.86215 D55 1.14444 -0.00008 -0.00027 0.00010 -0.00017 1.14427 D56 -3.03091 0.00006 -0.00023 0.00006 -0.00017 -3.03107 D57 2.33309 0.00074 0.00026 0.00003 0.00029 2.33338 D58 1.38075 0.00022 0.00042 -0.00002 0.00040 1.38115 D59 -1.58137 -0.00009 -0.00015 -0.00001 -0.00016 -1.58152 D60 -2.53370 -0.00061 0.00001 -0.00006 -0.00005 -2.53375 D61 0.00285 0.00015 0.00056 0.00000 0.00056 0.00341 D62 1.84699 0.00092 -0.00010 -0.00015 -0.00025 1.84673 D63 -2.00473 0.00054 0.00000 -0.00006 -0.00006 -2.00478 D64 -1.86190 -0.00169 0.00039 0.00004 0.00044 -1.86147 D65 -0.01777 -0.00092 -0.00027 -0.00011 -0.00038 -0.01814 D66 2.41371 -0.00130 -0.00017 -0.00002 -0.00018 2.41352 D67 2.01536 -0.00066 0.00078 0.00007 0.00084 2.01621 D68 -2.42369 0.00011 0.00011 -0.00008 0.00003 -2.42366 D69 0.00778 -0.00027 0.00022 0.00001 0.00023 0.00801 D70 1.92398 -0.00099 -0.00102 -0.00006 -0.00108 1.92290 D71 -2.57776 0.00119 -0.00076 -0.00008 -0.00084 -2.57860 D72 -0.09475 0.00008 -0.00110 -0.00014 -0.00124 -0.09599 D73 -0.42780 0.00017 -0.00025 0.00005 -0.00020 -0.42799 D74 0.25477 -0.00138 -0.00073 0.00006 -0.00068 0.25409 D75 -0.91581 0.00000 -0.00022 0.00009 -0.00013 -0.91594 D76 -1.91936 -0.00106 0.00050 0.00016 0.00066 -1.91871 D77 0.08228 0.00036 0.00074 0.00013 0.00086 0.08315 D78 2.59050 -0.00021 0.00075 0.00025 0.00099 2.59149 D79 0.01459 0.00004 0.00042 -0.00020 0.00021 0.01481 D80 2.17430 0.00019 0.00035 -0.00027 0.00008 2.17439 D81 -2.08286 -0.00003 0.00041 -0.00024 0.00017 -2.08269 D82 -2.14502 0.00005 0.00043 -0.00025 0.00018 -2.14484 D83 0.01469 0.00021 0.00037 -0.00032 0.00005 0.01474 D84 2.04071 -0.00002 0.00042 -0.00028 0.00013 2.04085 D85 2.11380 0.00002 0.00048 -0.00024 0.00024 2.11404 D86 -2.00968 0.00018 0.00042 -0.00030 0.00011 -2.00956 D87 0.01634 -0.00005 0.00047 -0.00027 0.00020 0.01654 D88 0.61524 -0.00033 0.00046 -0.00006 0.00040 0.61564 D89 -1.56670 0.00003 0.00049 0.00000 0.00049 -1.56621 D90 2.65168 -0.00008 0.00046 0.00000 0.00046 2.65213 D91 0.14474 0.00015 0.00154 0.00022 0.00176 0.14650 D92 2.22072 0.00002 0.00133 0.00032 0.00165 2.22237 D93 -1.94521 -0.00004 0.00161 0.00025 0.00186 -1.94335 D94 -0.13996 -0.00035 -0.00141 -0.00021 -0.00162 -0.14158 D95 -2.21636 -0.00017 -0.00132 -0.00030 -0.00162 -2.21797 D96 1.95165 -0.00010 -0.00131 -0.00027 -0.00158 1.95007 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002510 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-5.702481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708844 -0.672041 -1.537627 2 6 0 -1.009524 -1.352718 -0.344406 3 6 0 -1.056519 1.359065 -0.310399 4 6 0 -0.729612 0.719436 -1.517226 5 6 0 0.680596 -0.716305 0.911964 6 1 0 0.380377 -1.336437 1.749295 7 6 0 0.679797 0.695086 0.942316 8 1 0 0.365732 1.286913 1.794175 9 1 0 -0.949701 2.440981 -0.250267 10 1 0 -0.878863 -2.433591 -0.319267 11 6 0 -2.122733 0.752566 0.583273 12 1 0 -2.013523 1.129245 1.608991 13 1 0 -3.104317 1.108649 0.241721 14 6 0 -2.103837 -0.804992 0.554941 15 1 0 -2.000083 -1.215479 1.568154 16 1 0 -3.070280 -1.172381 0.184285 17 8 0 1.842989 -1.141049 0.275307 18 8 0 1.832448 1.152960 0.317650 19 6 0 2.509788 0.017468 -0.207961 20 1 0 -0.303812 1.288854 -2.340341 21 1 0 -0.266332 -1.204761 -2.376131 22 1 0 3.551018 0.016062 0.143689 23 1 0 2.480388 0.039144 -1.304526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406239 0.000000 3 C 2.398407 2.712404 0.000000 4 C 1.391781 2.397432 1.404431 0.000000 5 C 2.816558 2.199998 2.969663 3.154521 0.000000 6 H 3.525860 2.513101 3.684120 4.016074 1.084352 7 C 3.153962 2.950078 2.241641 2.834850 1.411718 8 H 4.011623 3.665039 2.541109 3.533721 2.211407 9 H 3.377308 3.795338 1.088838 2.148800 3.738596 10 H 2.148573 1.089031 3.796824 3.376234 2.626197 11 C 2.920069 2.555786 1.517664 2.520710 3.181866 12 H 3.853314 3.314200 2.157020 3.404351 3.339189 13 H 3.474943 3.284818 2.135655 2.980705 4.255026 14 C 2.518437 1.518667 2.555158 2.916548 2.808629 15 H 3.407125 2.158224 3.323786 3.857144 2.804603 16 H 2.965081 2.135123 3.272334 3.457288 3.847933 17 O 3.165210 2.926718 3.873082 3.645937 1.391725 18 O 3.637423 3.846238 2.963621 3.181016 2.274670 19 C 3.550075 3.779099 3.811682 3.563797 2.266848 20 H 2.157199 3.385216 2.166140 1.087686 3.945530 21 H 1.087519 2.168441 3.385978 2.157517 3.456419 22 H 4.631062 4.786475 4.820710 4.645123 3.060381 23 H 3.275869 3.877963 3.903868 3.288181 2.953436 6 7 8 9 10 6 H 0.000000 7 C 2.206344 0.000000 8 H 2.623775 1.083771 0.000000 9 H 4.476186 2.669394 2.691092 0.000000 10 H 2.658643 3.716131 4.456209 4.875574 0.000000 11 C 3.462528 2.826020 2.818557 2.218453 3.537426 12 H 3.439482 2.808367 2.391653 2.511814 4.207070 13 H 4.516007 3.870579 3.805670 2.580606 4.220760 14 C 2.807175 3.185735 3.465622 3.537899 2.217461 15 H 2.390404 3.350177 3.451105 4.216592 2.510636 16 H 3.792519 4.257360 4.521730 4.212134 2.578085 17 O 2.085678 2.273611 3.222460 4.572338 3.071264 18 O 3.217952 1.388690 2.085504 3.117993 4.540949 19 C 3.193478 2.265209 3.196407 4.224130 4.183663 20 H 4.907687 3.477914 4.188379 2.472444 4.274578 21 H 4.177884 3.939120 4.898918 4.275246 2.473036 22 H 3.802655 3.056598 3.805945 5.127563 5.083205 23 H 3.953238 2.953081 3.953561 4.318077 4.285991 11 12 13 14 15 11 C 0.000000 12 H 1.098141 0.000000 13 H 1.098617 1.749195 0.000000 14 C 1.557930 2.204643 2.181992 0.000000 15 H 2.204140 2.345118 2.894879 1.098119 0.000000 16 H 2.182306 2.905857 2.282007 1.098350 1.749935 17 O 4.405402 4.669651 5.434897 3.970965 4.055392 18 O 3.984259 4.057045 4.937547 4.402751 4.675634 19 C 4.756750 4.999771 5.736817 4.748052 5.001368 20 H 3.484766 4.306485 3.813443 4.000867 4.942201 21 H 4.004426 4.937759 4.501019 3.482445 4.308526 22 H 5.738216 5.860922 6.745134 5.728930 5.861784 23 H 5.026079 5.465541 5.892677 5.018496 5.468180 16 17 18 19 20 16 H 0.000000 17 O 4.914212 0.000000 18 O 5.427867 2.294423 0.000000 19 C 5.718983 1.421383 1.422813 0.000000 20 H 4.481603 4.165908 3.412769 3.752308 0.000000 21 H 3.797224 3.388719 4.149720 3.728492 2.494153 22 H 6.727230 2.067266 2.067918 1.099008 4.759214 23 H 5.873182 2.072439 2.071682 1.097174 3.222802 21 22 23 21 H 0.000000 22 H 4.734138 0.000000 23 H 3.200017 1.801141 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 -0.804217 0.684076 1.485781 2 6 0 -1.036197 1.353191 0.270883 3 6 0 -1.074861 -1.358911 0.258870 4 6 0 -0.820544 -0.707580 1.476866 5 6 0 0.725946 0.710355 -0.878730 6 1 0 0.473760 1.322114 -1.737783 7 6 0 0.730181 -0.701248 -0.896230 8 1 0 0.467821 -1.301564 -1.759565 9 1 0 -0.962213 -2.441014 0.214931 10 1 0 -0.906786 2.434161 0.243586 11 6 0 -2.088405 -0.763462 -0.701065 12 1 0 -1.918548 -1.148996 -1.715178 13 1 0 -3.087452 -1.119257 -0.414232 14 6 0 -2.074794 0.794334 -0.685854 15 1 0 -1.912933 1.196028 -1.694967 16 1 0 -3.062098 1.162283 -0.375667 17 8 0 1.848148 1.144076 -0.179125 18 8 0 1.845397 -1.150240 -0.201132 19 6 0 2.488228 -0.008173 0.352806 20 1 0 -0.442278 -1.268398 2.328606 21 1 0 -0.412712 1.225534 2.343828 22 1 0 3.548228 -0.006960 0.062605 23 1 0 2.394822 -0.020116 1.445931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9356298 1.0047549 0.9383101 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4461389780 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= 1.17D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000094 0.000031 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492457722 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0095 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 0.000015555 0.000011125 0.000002176 2 6 0.010850169 0.004073399 0.008069927 3 6 0.011022413 -0.004210244 0.007945505 4 6 -0.000008063 -0.000001952 -0.000008219 5 6 -0.010867727 -0.004075711 -0.008086238 6 1 -0.000001567 0.000002397 0.000004394 7 6 -0.010993514 0.004199069 -0.007924839 8 1 -0.000010944 0.000003647 -0.000010992 9 1 -0.000002384 0.000001053 -0.000000076 10 1 -0.000003582 -0.000003407 -0.000006093 11 6 -0.000005410 -0.000004713 0.000001876 12 1 -0.000000767 0.000000764 -0.000001815 13 1 0.000002529 0.000001376 -0.000001783 14 6 -0.000008586 0.000001206 0.000004533 15 1 0.000010501 0.000000348 -0.000001371 16 1 0.000001470 -0.000001603 0.000001315 17 8 -0.000001894 0.000000013 0.000003234 18 8 0.000018578 -0.000007842 0.000013186 19 6 -0.000011939 0.000015159 -0.000001203 20 1 0.000001138 0.000002327 0.000001573 21 1 -0.000008651 -0.000004294 -0.000001924 22 1 -0.000000150 0.000000170 -0.000001435 23 1 0.000002825 -0.000002287 -0.000001732 ------------------------------------------------------------------- Cartesian Forces: Max 0.011022413 RMS 0.003411817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013585102 RMS 0.001321234 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.25D-07 DEPred=-5.70D-08 R= 2.20D+00 Trust test= 2.20D+00 RLast= 6.30D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00257 0.00564 0.00803 0.01484 Eigenvalues --- 0.01646 0.01957 0.02148 0.02457 0.02785 Eigenvalues --- 0.03357 0.03551 0.03756 0.03853 0.04314 Eigenvalues --- 0.04701 0.05114 0.05724 0.06021 0.06076 Eigenvalues --- 0.06796 0.07106 0.07411 0.07756 0.08400 Eigenvalues --- 0.08898 0.09553 0.09714 0.10083 0.10476 Eigenvalues --- 0.11680 0.12009 0.12237 0.13810 0.15321 Eigenvalues --- 0.15594 0.17728 0.19732 0.24482 0.25713 Eigenvalues --- 0.28978 0.29884 0.30539 0.31487 0.32306 Eigenvalues --- 0.32381 0.32589 0.33090 0.33913 0.34656 Eigenvalues --- 0.34851 0.35009 0.35233 0.35265 0.36317 Eigenvalues --- 0.37195 0.39605 0.43463 0.44382 0.45071 Eigenvalues --- 0.481551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.93419330D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64162 -0.74546 -0.08912 0.33652 -0.14355 Iteration 1 RMS(Cart)= 0.00019765 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65741 -0.00042 0.00000 0.00001 0.00000 2.65741 R2 2.63008 -0.00071 -0.00003 0.00002 -0.00001 2.63008 R3 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R4 4.15739 -0.00858 0.00000 0.00000 0.00000 4.15739 R5 4.74907 -0.00320 0.00004 -0.00006 -0.00003 4.74905 R6 2.05797 0.00068 -0.00001 0.00001 0.00000 2.05797 R7 2.86986 0.00041 0.00003 0.00000 0.00002 2.86989 R8 2.65399 -0.00024 0.00000 0.00000 0.00000 2.65399 R9 4.23609 -0.01359 0.00000 0.00000 0.00000 4.23609 R10 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 R11 2.86797 -0.00017 0.00004 -0.00001 0.00003 2.86800 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.04913 0.00124 0.00001 0.00001 0.00001 2.04914 R14 2.66776 0.00083 0.00002 -0.00002 0.00000 2.66776 R15 2.62998 -0.00017 0.00001 0.00001 0.00002 2.63000 R16 5.02411 -0.00155 0.00005 0.00004 0.00009 5.02419 R17 4.51721 -0.00109 -0.00074 -0.00045 -0.00119 4.51602 R18 2.04803 0.00000 -0.00001 -0.00001 -0.00002 2.04801 R19 2.62424 0.00001 -0.00008 0.00002 -0.00006 2.62419 R20 2.07518 0.00000 0.00001 -0.00001 0.00000 2.07519 R21 2.07609 0.00000 0.00000 -0.00001 0.00000 2.07608 R22 2.94406 -0.00038 -0.00005 0.00004 0.00000 2.94406 R23 2.07514 -0.00029 0.00000 0.00000 0.00000 2.07514 R24 2.07558 0.00000 0.00000 -0.00001 0.00000 2.07558 R25 2.68602 0.00017 -0.00004 0.00002 -0.00002 2.68600 R26 2.68873 0.00024 0.00007 -0.00004 0.00003 2.68876 R27 2.07682 0.00000 -0.00002 -0.00001 -0.00002 2.07680 R28 2.07336 0.00000 0.00000 0.00001 0.00001 2.07337 A1 2.05817 -0.00025 0.00000 0.00001 0.00001 2.05818 A2 2.09917 0.00013 0.00000 -0.00002 -0.00002 2.09915 A3 2.10263 0.00010 0.00006 0.00000 0.00006 2.10269 A4 1.75207 -0.00062 0.00010 0.00001 0.00010 1.75218 A5 2.19632 -0.00008 0.00010 0.00001 0.00011 2.19644 A6 2.06502 -0.00030 0.00001 -0.00002 0.00000 2.06502 A7 2.07372 0.00033 0.00001 0.00001 0.00002 2.07374 A8 1.75357 0.00092 -0.00004 0.00007 0.00002 1.75359 A9 1.68208 0.00021 -0.00016 -0.00006 -0.00022 1.68186 A10 1.47346 -0.00013 -0.00020 -0.00006 -0.00026 1.47320 A11 2.01611 -0.00028 0.00003 0.00000 0.00002 2.01614 A12 1.73657 -0.00045 0.00013 0.00005 0.00018 1.73675 A13 2.06822 -0.00019 -0.00001 0.00001 0.00000 2.06822 A14 2.08004 0.00027 0.00000 -0.00004 -0.00005 2.08000 A15 1.75938 0.00010 0.00003 0.00000 0.00003 1.75941 A16 1.66767 0.00049 -0.00013 0.00004 -0.00010 1.66757 A17 2.01915 -0.00013 0.00000 -0.00001 -0.00001 2.01914 A18 2.06168 -0.00007 0.00001 -0.00001 0.00000 2.06168 A19 2.10188 0.00001 0.00003 0.00000 0.00003 2.10191 A20 2.09784 0.00003 -0.00001 0.00000 -0.00001 2.09782 A21 1.87660 -0.00086 0.00007 0.00005 0.00013 1.87672 A22 1.86723 -0.00047 0.00009 0.00004 0.00012 1.86736 A23 2.15916 -0.00071 -0.00010 -0.00002 -0.00012 2.15904 A24 1.99320 -0.00038 0.00002 -0.00001 0.00002 1.99322 A25 1.89171 0.00037 -0.00004 -0.00001 -0.00006 1.89165 A26 0.91023 0.00069 0.00006 0.00004 0.00010 0.91033 A27 1.33495 -0.00233 -0.00006 0.00003 -0.00002 1.33493 A28 1.76019 -0.00170 0.00009 0.00001 0.00011 1.76029 A29 1.03591 0.00066 0.00006 0.00005 0.00011 1.03601 A30 1.85934 0.00182 -0.00008 -0.00004 -0.00012 1.85922 A31 1.62386 -0.00040 -0.00023 -0.00004 -0.00028 1.62358 A32 1.86908 -0.00096 0.00021 0.00004 0.00025 1.86932 A33 2.16883 -0.00027 0.00001 0.00005 0.00007 2.16890 A34 1.89600 -0.00042 0.00004 0.00001 0.00004 1.89604 A35 1.99769 0.00033 0.00004 -0.00002 0.00001 1.99771 A36 1.92098 0.00014 0.00000 -0.00001 -0.00001 1.92097 A37 1.89136 -0.00004 0.00000 -0.00003 -0.00003 1.89133 A38 1.96092 -0.00016 0.00001 0.00001 0.00002 1.96094 A39 1.84218 -0.00003 -0.00003 0.00001 -0.00002 1.84217 A40 1.93769 -0.00011 0.00000 0.00001 0.00001 1.93770 A41 1.90628 0.00021 0.00000 0.00001 0.00002 1.90630 A42 1.96069 -0.00039 -0.00001 -0.00001 -0.00002 1.96067 A43 1.92144 0.00053 -0.00003 -0.00003 -0.00006 1.92139 A44 1.88973 0.00008 0.00000 0.00002 0.00002 1.88975 A45 1.93701 -0.00033 0.00001 0.00001 0.00002 1.93704 A46 1.90697 0.00033 0.00001 0.00001 0.00002 1.90699 A47 1.84364 -0.00019 0.00002 0.00000 0.00002 1.84366 A48 1.75476 -0.00096 0.00012 0.00012 0.00025 1.75500 A49 1.87402 -0.00027 -0.00001 -0.00001 -0.00002 1.87400 A50 1.87358 0.00010 -0.00005 -0.00002 -0.00007 1.87351 A51 1.87710 0.00019 -0.00003 0.00000 -0.00003 1.87707 A52 1.91200 -0.00020 0.00005 -0.00004 0.00001 1.91201 A53 1.92127 0.00010 0.00001 0.00004 0.00005 1.92132 A54 1.91118 -0.00011 -0.00003 -0.00003 -0.00006 1.91112 A55 1.91845 0.00002 -0.00002 0.00005 0.00003 1.91848 A56 1.92326 0.00000 0.00002 -0.00002 0.00000 1.92326 D1 -1.13032 0.00031 0.00010 0.00007 0.00017 -1.13015 D2 -1.16212 0.00023 0.00019 0.00006 0.00025 -1.16187 D3 -3.01490 -0.00029 0.00009 -0.00001 0.00008 -3.01483 D4 0.67222 0.00028 -0.00002 0.00000 -0.00002 0.67220 D5 1.78255 0.00022 0.00041 0.00003 0.00043 1.78298 D6 1.75075 0.00014 0.00049 0.00002 0.00051 1.75126 D7 -0.10204 -0.00038 0.00039 -0.00005 0.00034 -0.10169 D8 -2.69809 0.00019 0.00029 -0.00004 0.00025 -2.69785 D9 -0.00626 0.00007 0.00002 -0.00004 -0.00002 -0.00628 D10 2.91302 -0.00009 0.00019 -0.00010 0.00009 2.91311 D11 -2.91865 0.00017 -0.00028 0.00000 -0.00028 -2.91893 D12 0.00063 0.00000 -0.00011 -0.00006 -0.00017 0.00046 D13 0.98338 0.00016 -0.00008 0.00003 -0.00005 0.98333 D14 -1.04556 0.00039 -0.00011 0.00000 -0.00011 -1.04567 D15 3.10607 -0.00007 -0.00005 0.00004 -0.00001 3.10605 D16 1.07712 0.00017 -0.00008 0.00001 -0.00007 1.07705 D17 -1.12673 -0.00010 -0.00007 0.00003 -0.00004 -1.12677 D18 3.12751 0.00014 -0.00010 0.00000 -0.00010 3.12742 D19 2.42668 0.00015 -0.00008 -0.00007 -0.00014 2.42653 D20 0.30098 -0.00015 0.00004 -0.00005 -0.00001 0.30097 D21 -0.64194 -0.00034 0.00000 0.00015 0.00014 -0.64180 D22 -2.81017 -0.00003 0.00001 0.00016 0.00017 -2.81000 D23 1.46552 -0.00012 0.00000 0.00017 0.00017 1.46569 D24 1.20071 -0.00086 0.00002 0.00012 0.00014 1.20084 D25 -0.96753 -0.00054 0.00003 0.00014 0.00017 -0.96736 D26 -2.97502 -0.00064 0.00002 0.00014 0.00017 -2.97485 D27 1.59472 -0.00042 -0.00001 0.00013 0.00012 1.59484 D28 -0.57352 -0.00010 0.00001 0.00015 0.00015 -0.57336 D29 -2.58101 -0.00020 0.00000 0.00016 0.00015 -2.58086 D30 3.03037 0.00023 -0.00010 0.00016 0.00006 3.03043 D31 0.86213 0.00054 -0.00009 0.00018 0.00009 0.86222 D32 -1.14536 0.00045 -0.00010 0.00018 0.00008 -1.14527 D33 1.12214 0.00001 -0.00005 0.00001 -0.00004 1.12210 D34 -1.79768 0.00017 -0.00023 0.00007 -0.00016 -1.79784 D35 3.00511 -0.00022 0.00006 0.00005 0.00011 3.00521 D36 0.08529 -0.00006 -0.00012 0.00011 -0.00001 0.08528 D37 -0.65588 -0.00037 0.00002 -0.00005 -0.00003 -0.65590 D38 2.70749 -0.00020 -0.00015 0.00001 -0.00014 2.70735 D39 -0.98734 -0.00033 0.00004 0.00007 0.00011 -0.98723 D40 3.07667 -0.00040 0.00015 0.00004 0.00019 3.07686 D41 1.03898 -0.00040 0.00015 0.00008 0.00022 1.03920 D42 -3.11022 -0.00001 0.00000 0.00004 0.00004 -3.11018 D43 0.95380 -0.00008 0.00010 0.00002 0.00012 0.95391 D44 -1.08390 -0.00008 0.00010 0.00005 0.00015 -1.08374 D45 1.12199 -0.00003 0.00003 0.00004 0.00007 1.12207 D46 -1.09718 -0.00010 0.00014 0.00001 0.00015 -1.09703 D47 -3.13487 -0.00009 0.00014 0.00005 0.00019 -3.13468 D48 2.78472 0.00007 -0.00003 0.00020 0.00017 2.78489 D49 -1.49205 0.00009 -0.00006 0.00019 0.00013 -1.49193 D50 0.61579 0.00022 -0.00005 0.00019 0.00014 0.61593 D51 0.96728 0.00024 -0.00011 0.00013 0.00002 0.96730 D52 2.97369 0.00026 -0.00014 0.00012 -0.00002 2.97368 D53 -1.20164 0.00040 -0.00012 0.00012 0.00000 -1.20165 D54 -0.86215 -0.00010 -0.00007 0.00011 0.00004 -0.86210 D55 1.14427 -0.00008 -0.00010 0.00010 0.00000 1.14427 D56 -3.03107 0.00006 -0.00008 0.00010 0.00002 -3.03105 D57 2.33338 0.00074 0.00010 0.00002 0.00012 2.33350 D58 1.38115 0.00022 0.00010 -0.00005 0.00006 1.38121 D59 -1.58152 -0.00008 -0.00007 -0.00004 -0.00011 -1.58164 D60 -2.53375 -0.00060 -0.00007 -0.00010 -0.00018 -2.53393 D61 0.00341 0.00014 0.00002 -0.00007 -0.00004 0.00337 D62 1.84673 0.00093 -0.00034 -0.00013 -0.00047 1.84627 D63 -2.00478 0.00054 -0.00020 -0.00009 -0.00030 -2.00508 D64 -1.86147 -0.00169 0.00000 -0.00006 -0.00006 -1.86152 D65 -0.01814 -0.00091 -0.00036 -0.00012 -0.00048 -0.01863 D66 2.41352 -0.00130 -0.00023 -0.00008 -0.00031 2.41321 D67 2.01621 -0.00066 0.00014 0.00000 0.00014 2.01634 D68 -2.42366 0.00012 -0.00022 -0.00007 -0.00029 -2.42395 D69 0.00801 -0.00027 -0.00009 -0.00003 -0.00012 0.00789 D70 1.92290 -0.00098 -0.00018 -0.00003 -0.00021 1.92269 D71 -2.57860 0.00119 -0.00011 -0.00005 -0.00016 -2.57876 D72 -0.09599 0.00007 -0.00029 -0.00011 -0.00040 -0.09638 D73 -0.42799 0.00017 -0.00006 0.00006 0.00000 -0.42799 D74 0.25409 -0.00137 -0.00015 0.00014 -0.00001 0.25409 D75 -0.91594 0.00000 -0.00004 0.00008 0.00005 -0.91589 D76 -1.91871 -0.00106 0.00038 0.00018 0.00056 -1.91815 D77 0.08315 0.00036 0.00042 0.00016 0.00058 0.08372 D78 2.59149 -0.00022 0.00053 0.00022 0.00075 2.59224 D79 0.01481 0.00004 0.00003 -0.00022 -0.00019 0.01462 D80 2.17439 0.00019 -0.00001 -0.00026 -0.00026 2.17412 D81 -2.08269 -0.00003 0.00003 -0.00025 -0.00022 -2.08291 D82 -2.14484 0.00006 0.00002 -0.00022 -0.00021 -2.14504 D83 0.01474 0.00021 -0.00002 -0.00026 -0.00028 0.01446 D84 2.04085 -0.00002 0.00001 -0.00025 -0.00023 2.04062 D85 2.11404 0.00002 0.00005 -0.00025 -0.00020 2.11384 D86 -2.00956 0.00018 0.00001 -0.00028 -0.00027 -2.00984 D87 0.01654 -0.00005 0.00005 -0.00027 -0.00023 0.01632 D88 0.61564 -0.00033 0.00012 -0.00009 0.00003 0.61567 D89 -1.56621 0.00003 0.00014 -0.00006 0.00008 -1.56613 D90 2.65213 -0.00008 0.00011 -0.00008 0.00003 2.65216 D91 0.14650 0.00015 0.00054 0.00020 0.00075 0.14725 D92 2.22237 0.00002 0.00052 0.00014 0.00066 2.22303 D93 -1.94335 -0.00004 0.00058 0.00012 0.00070 -1.94265 D94 -0.14158 -0.00035 -0.00060 -0.00022 -0.00082 -0.14239 D95 -2.21797 -0.00016 -0.00062 -0.00016 -0.00077 -2.21875 D96 1.95007 -0.00010 -0.00061 -0.00014 -0.00076 1.94931 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.580671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4062 -DE/DX = -0.0004 ! ! R2 R(1,4) 1.3918 -DE/DX = -0.0007 ! ! R3 R(1,21) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2 -DE/DX = -0.0086 ! ! R5 R(2,6) 2.5131 -DE/DX = -0.0032 ! ! R6 R(2,10) 1.089 -DE/DX = 0.0007 ! ! R7 R(2,14) 1.5187 -DE/DX = 0.0004 ! ! R8 R(3,4) 1.4044 -DE/DX = -0.0002 ! ! R9 R(3,7) 2.2416 -DE/DX = -0.0136 ! ! R10 R(3,9) 1.0888 -DE/DX = 0.0 ! ! R11 R(3,11) 1.5177 -DE/DX = -0.0002 ! ! R12 R(4,20) 1.0877 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0844 -DE/DX = 0.0012 ! ! R14 R(5,7) 1.4117 -DE/DX = 0.0008 ! ! R15 R(5,17) 1.3917 -DE/DX = -0.0002 ! ! R16 R(6,10) 2.6586 -DE/DX = -0.0015 ! ! R17 R(6,15) 2.3904 -DE/DX = -0.0011 ! ! R18 R(7,8) 1.0838 -DE/DX = 0.0 ! ! R19 R(7,18) 1.3887 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0981 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0986 -DE/DX = 0.0 ! ! R22 R(11,14) 1.5579 -DE/DX = -0.0004 ! ! R23 R(14,15) 1.0981 -DE/DX = -0.0003 ! ! R24 R(14,16) 1.0984 -DE/DX = 0.0 ! ! R25 R(17,19) 1.4214 -DE/DX = 0.0002 ! ! R26 R(18,19) 1.4228 -DE/DX = 0.0002 ! ! R27 R(19,22) 1.099 -DE/DX = 0.0 ! ! R28 R(19,23) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9245 -DE/DX = -0.0003 ! ! A2 A(2,1,21) 120.2733 -DE/DX = 0.0001 ! ! A3 A(4,1,21) 120.4719 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 100.3863 -DE/DX = -0.0006 ! ! A5 A(1,2,6) 125.84 -DE/DX = -0.0001 ! ! A6 A(1,2,10) 118.3169 -DE/DX = -0.0003 ! ! A7 A(1,2,14) 118.8152 -DE/DX = 0.0003 ! ! A8 A(5,2,10) 100.4721 -DE/DX = 0.0009 ! ! A9 A(5,2,14) 96.3759 -DE/DX = 0.0002 ! ! A10 A(6,2,14) 84.4232 -DE/DX = -0.0001 ! ! A11 A(10,2,14) 115.5148 -DE/DX = -0.0003 ! ! A12 A(4,3,7) 99.498 -DE/DX = -0.0005 ! ! A13 A(4,3,9) 118.5002 -DE/DX = -0.0002 ! ! A14 A(4,3,11) 119.1777 -DE/DX = 0.0003 ! ! A15 A(7,3,9) 100.8051 -DE/DX = 0.0001 ! ! A16 A(7,3,11) 95.5506 -DE/DX = 0.0005 ! ! A17 A(9,3,11) 115.689 -DE/DX = -0.0001 ! ! A18 A(1,4,3) 118.1256 -DE/DX = -0.0001 ! ! A19 A(1,4,20) 120.4286 -DE/DX = 0.0 ! ! A20 A(3,4,20) 120.1972 -DE/DX = 0.0 ! ! A21 A(2,5,7) 107.521 -DE/DX = -0.0009 ! ! A22 A(2,5,17) 106.9846 -DE/DX = -0.0005 ! ! A23 A(6,5,7) 123.7108 -DE/DX = -0.0007 ! ! A24 A(6,5,17) 114.2019 -DE/DX = -0.0004 ! ! A25 A(7,5,17) 108.3868 -DE/DX = 0.0004 ! ! A26 A(2,6,15) 52.1522 -DE/DX = 0.0007 ! ! A27 A(5,6,10) 76.4868 -DE/DX = -0.0023 ! ! A28 A(5,6,15) 100.8512 -DE/DX = -0.0017 ! ! A29 A(10,6,15) 59.353 -DE/DX = 0.0007 ! ! A30 A(3,7,5) 106.5324 -DE/DX = 0.0018 ! ! A31 A(3,7,8) 93.0405 -DE/DX = -0.0004 ! ! A32 A(3,7,18) 107.0901 -DE/DX = -0.001 ! ! A33 A(5,7,8) 124.2648 -DE/DX = -0.0003 ! ! A34 A(5,7,18) 108.6326 -DE/DX = -0.0004 ! ! A35 A(8,7,18) 114.4594 -DE/DX = 0.0003 ! ! A36 A(3,11,12) 110.0639 -DE/DX = 0.0001 ! ! A37 A(3,11,13) 108.367 -DE/DX = 0.0 ! ! A38 A(3,11,14) 112.3524 -DE/DX = -0.0002 ! ! A39 A(12,11,13) 105.5492 -DE/DX = 0.0 ! ! A40 A(12,11,14) 111.0212 -DE/DX = -0.0001 ! ! A41 A(13,11,14) 109.2217 -DE/DX = 0.0002 ! ! A42 A(2,14,11) 112.339 -DE/DX = -0.0004 ! ! A43 A(2,14,15) 110.0906 -DE/DX = 0.0005 ! ! A44 A(2,14,16) 108.2734 -DE/DX = 0.0001 ! ! A45 A(11,14,15) 110.9827 -DE/DX = -0.0003 ! ! A46 A(11,14,16) 109.2613 -DE/DX = 0.0003 ! ! A47 A(15,14,16) 105.6329 -DE/DX = -0.0002 ! ! A48 A(6,15,14) 100.5401 -DE/DX = -0.001 ! ! A49 A(5,17,19) 107.3736 -DE/DX = -0.0003 ! ! A50 A(7,18,19) 107.3483 -DE/DX = 0.0001 ! ! A51 A(17,19,18) 107.5502 -DE/DX = 0.0002 ! ! A52 A(17,19,22) 109.5497 -DE/DX = -0.0002 ! ! A53 A(17,19,23) 110.0806 -DE/DX = 0.0001 ! ! A54 A(18,19,22) 109.5025 -DE/DX = -0.0001 ! ! A55 A(18,19,23) 109.9188 -DE/DX = 0.0 ! ! A56 A(22,19,23) 110.1944 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -64.7627 -DE/DX = 0.0003 ! ! D2 D(4,1,2,6) -66.5846 -DE/DX = 0.0002 ! ! D3 D(4,1,2,10) -172.7413 -DE/DX = -0.0003 ! ! D4 D(4,1,2,14) 38.5156 -DE/DX = 0.0003 ! ! D5 D(21,1,2,5) 102.1324 -DE/DX = 0.0002 ! ! D6 D(21,1,2,6) 100.3105 -DE/DX = 0.0001 ! ! D7 D(21,1,2,10) -5.8462 -DE/DX = -0.0004 ! ! D8 D(21,1,2,14) -154.5893 -DE/DX = 0.0002 ! ! D9 D(2,1,4,3) -0.3586 -DE/DX = 0.0001 ! ! D10 D(2,1,4,20) 166.904 -DE/DX = -0.0001 ! ! D11 D(21,1,4,3) -167.2265 -DE/DX = 0.0002 ! ! D12 D(21,1,4,20) 0.036 -DE/DX = 0.0 ! ! D13 D(1,2,5,7) 56.3435 -DE/DX = 0.0002 ! ! D14 D(1,2,5,17) -59.9064 -DE/DX = 0.0004 ! ! D15 D(10,2,5,7) 177.9644 -DE/DX = -0.0001 ! ! D16 D(10,2,5,17) 61.7145 -DE/DX = 0.0002 ! ! D17 D(14,2,5,7) -64.5567 -DE/DX = -0.0001 ! ! D18 D(14,2,5,17) 179.1933 -DE/DX = 0.0001 ! ! D19 D(1,2,6,15) 139.0385 -DE/DX = 0.0002 ! ! D20 D(14,2,6,15) 17.2446 -DE/DX = -0.0001 ! ! D21 D(1,2,14,11) -36.7804 -DE/DX = -0.0003 ! ! D22 D(1,2,14,15) -161.011 -DE/DX = 0.0 ! ! D23 D(1,2,14,16) 83.9682 -DE/DX = -0.0001 ! ! D24 D(5,2,14,11) 68.7953 -DE/DX = -0.0009 ! ! D25 D(5,2,14,15) -55.4353 -DE/DX = -0.0005 ! ! D26 D(5,2,14,16) -170.4561 -DE/DX = -0.0006 ! ! D27 D(6,2,14,11) 91.3705 -DE/DX = -0.0004 ! ! D28 D(6,2,14,15) -32.8601 -DE/DX = -0.0001 ! ! D29 D(6,2,14,16) -147.881 -DE/DX = -0.0002 ! ! D30 D(10,2,14,11) 173.6273 -DE/DX = 0.0002 ! ! D31 D(10,2,14,15) 49.3967 -DE/DX = 0.0005 ! ! D32 D(10,2,14,16) -65.6241 -DE/DX = 0.0004 ! ! D33 D(7,3,4,1) 64.2939 -DE/DX = 0.0 ! ! D34 D(7,3,4,20) -102.9992 -DE/DX = 0.0002 ! ! D35 D(9,3,4,1) 172.18 -DE/DX = -0.0002 ! ! D36 D(9,3,4,20) 4.8869 -DE/DX = -0.0001 ! ! D37 D(11,3,4,1) -37.579 -DE/DX = -0.0004 ! ! D38 D(11,3,4,20) 155.1279 -DE/DX = -0.0002 ! ! D39 D(4,3,7,5) -56.5706 -DE/DX = -0.0003 ! ! D40 D(4,3,7,8) 176.2802 -DE/DX = -0.0004 ! ! D41 D(4,3,7,18) 59.529 -DE/DX = -0.0004 ! ! D42 D(9,3,7,5) -178.2024 -DE/DX = 0.0 ! ! D43 D(9,3,7,8) 54.6485 -DE/DX = -0.0001 ! ! D44 D(9,3,7,18) -62.1027 -DE/DX = -0.0001 ! ! D45 D(11,3,7,5) 64.2855 -DE/DX = 0.0 ! ! D46 D(11,3,7,8) -62.8637 -DE/DX = -0.0001 ! ! D47 D(11,3,7,18) -179.6149 -DE/DX = -0.0001 ! ! D48 D(4,3,11,12) 159.5526 -DE/DX = 0.0001 ! ! D49 D(4,3,11,13) -85.4884 -DE/DX = 0.0001 ! ! D50 D(4,3,11,14) 35.2822 -DE/DX = 0.0002 ! ! D51 D(7,3,11,12) 55.4212 -DE/DX = 0.0002 ! ! D52 D(7,3,11,13) 170.3801 -DE/DX = 0.0003 ! ! D53 D(7,3,11,14) -68.8492 -DE/DX = 0.0004 ! ! D54 D(9,3,11,12) -49.3973 -DE/DX = -0.0001 ! ! D55 D(9,3,11,13) 65.5616 -DE/DX = -0.0001 ! ! D56 D(9,3,11,14) -173.6677 -DE/DX = 0.0001 ! ! D57 D(7,5,6,10) 133.6926 -DE/DX = 0.0007 ! ! D58 D(7,5,6,15) 79.1342 -DE/DX = 0.0002 ! ! D59 D(17,5,6,10) -90.6147 -DE/DX = -0.0001 ! ! D60 D(17,5,6,15) -145.1732 -DE/DX = -0.0006 ! ! D61 D(2,5,7,3) 0.1956 -DE/DX = 0.0001 ! ! D62 D(2,5,7,8) 105.8101 -DE/DX = 0.0009 ! ! D63 D(2,5,7,18) -114.8656 -DE/DX = 0.0005 ! ! D64 D(6,5,7,3) -106.6541 -DE/DX = -0.0017 ! ! D65 D(6,5,7,8) -1.0396 -DE/DX = -0.0009 ! ! D66 D(6,5,7,18) 138.2847 -DE/DX = -0.0013 ! ! D67 D(17,5,7,3) 115.5202 -DE/DX = -0.0007 ! ! D68 D(17,5,7,8) -138.8654 -DE/DX = 0.0001 ! ! D69 D(17,5,7,18) 0.4589 -DE/DX = -0.0003 ! ! D70 D(2,5,17,19) 110.1741 -DE/DX = -0.001 ! ! D71 D(6,5,17,19) -147.7428 -DE/DX = 0.0012 ! ! D72 D(7,5,17,19) -5.4997 -DE/DX = 0.0001 ! ! D73 D(2,6,15,14) -24.5223 -DE/DX = 0.0002 ! ! D74 D(5,6,15,14) 14.5584 -DE/DX = -0.0014 ! ! D75 D(10,6,15,14) -52.4793 -DE/DX = 0.0 ! ! D76 D(3,7,18,19) -109.9339 -DE/DX = -0.0011 ! ! D77 D(5,7,18,19) 4.7639 -DE/DX = 0.0004 ! ! D78 D(8,7,18,19) 148.4816 -DE/DX = -0.0002 ! ! D79 D(3,11,14,2) 0.8484 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 124.5832 -DE/DX = 0.0002 ! ! D81 D(3,11,14,16) -119.3295 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -122.8903 -DE/DX = 0.0001 ! ! D83 D(12,11,14,15) 0.8446 -DE/DX = 0.0002 ! ! D84 D(12,11,14,16) 116.9319 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 121.1257 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.1395 -DE/DX = 0.0002 ! ! D87 D(13,11,14,16) 0.9478 -DE/DX = 0.0 ! ! D88 D(2,14,15,6) 35.2738 -DE/DX = -0.0003 ! ! D89 D(11,14,15,6) -89.7371 -DE/DX = 0.0 ! ! D90 D(16,14,15,6) 151.956 -DE/DX = -0.0001 ! ! D91 D(5,17,19,18) 8.3939 -DE/DX = 0.0001 ! ! D92 D(5,17,19,22) 127.3324 -DE/DX = 0.0 ! ! D93 D(5,17,19,23) -111.3458 -DE/DX = 0.0 ! ! D94 D(7,18,19,17) -8.1119 -DE/DX = -0.0003 ! ! D95 D(7,18,19,22) -127.0806 -DE/DX = -0.0002 ! ! D96 D(7,18,19,23) 111.7307 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708844 -0.672041 -1.537627 2 6 0 -1.009524 -1.352718 -0.344406 3 6 0 -1.056519 1.359065 -0.310399 4 6 0 -0.729612 0.719436 -1.517226 5 6 0 0.680596 -0.716305 0.911964 6 1 0 0.380377 -1.336437 1.749295 7 6 0 0.679797 0.695086 0.942316 8 1 0 0.365732 1.286913 1.794175 9 1 0 -0.949701 2.440981 -0.250267 10 1 0 -0.878863 -2.433591 -0.319267 11 6 0 -2.122733 0.752566 0.583273 12 1 0 -2.013523 1.129245 1.608991 13 1 0 -3.104317 1.108649 0.241721 14 6 0 -2.103837 -0.804992 0.554941 15 1 0 -2.000083 -1.215479 1.568154 16 1 0 -3.070280 -1.172381 0.184285 17 8 0 1.842989 -1.141049 0.275307 18 8 0 1.832448 1.152960 0.317650 19 6 0 2.509788 0.017468 -0.207961 20 1 0 -0.303812 1.288854 -2.340341 21 1 0 -0.266332 -1.204761 -2.376131 22 1 0 3.551018 0.016062 0.143689 23 1 0 2.480388 0.039144 -1.304526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406239 0.000000 3 C 2.398407 2.712404 0.000000 4 C 1.391781 2.397432 1.404431 0.000000 5 C 2.816558 2.199998 2.969663 3.154521 0.000000 6 H 3.525860 2.513101 3.684120 4.016074 1.084352 7 C 3.153962 2.950078 2.241641 2.834850 1.411718 8 H 4.011623 3.665039 2.541109 3.533721 2.211407 9 H 3.377308 3.795338 1.088838 2.148800 3.738596 10 H 2.148573 1.089031 3.796824 3.376234 2.626197 11 C 2.920069 2.555786 1.517664 2.520710 3.181866 12 H 3.853314 3.314200 2.157020 3.404351 3.339189 13 H 3.474943 3.284818 2.135655 2.980705 4.255026 14 C 2.518437 1.518667 2.555158 2.916548 2.808629 15 H 3.407125 2.158224 3.323786 3.857144 2.804603 16 H 2.965081 2.135123 3.272334 3.457288 3.847933 17 O 3.165210 2.926718 3.873082 3.645937 1.391725 18 O 3.637423 3.846238 2.963621 3.181016 2.274670 19 C 3.550075 3.779099 3.811682 3.563797 2.266848 20 H 2.157199 3.385216 2.166140 1.087686 3.945530 21 H 1.087519 2.168441 3.385978 2.157517 3.456419 22 H 4.631062 4.786475 4.820710 4.645123 3.060381 23 H 3.275869 3.877963 3.903868 3.288181 2.953436 6 7 8 9 10 6 H 0.000000 7 C 2.206344 0.000000 8 H 2.623775 1.083771 0.000000 9 H 4.476186 2.669394 2.691092 0.000000 10 H 2.658643 3.716131 4.456209 4.875574 0.000000 11 C 3.462528 2.826020 2.818557 2.218453 3.537426 12 H 3.439482 2.808367 2.391653 2.511814 4.207070 13 H 4.516007 3.870579 3.805670 2.580606 4.220760 14 C 2.807175 3.185735 3.465622 3.537899 2.217461 15 H 2.390404 3.350177 3.451105 4.216592 2.510636 16 H 3.792519 4.257360 4.521730 4.212134 2.578085 17 O 2.085678 2.273611 3.222460 4.572338 3.071264 18 O 3.217952 1.388690 2.085504 3.117993 4.540949 19 C 3.193478 2.265209 3.196407 4.224130 4.183663 20 H 4.907687 3.477914 4.188379 2.472444 4.274578 21 H 4.177884 3.939120 4.898918 4.275246 2.473036 22 H 3.802655 3.056598 3.805945 5.127563 5.083205 23 H 3.953238 2.953081 3.953561 4.318077 4.285991 11 12 13 14 15 11 C 0.000000 12 H 1.098141 0.000000 13 H 1.098617 1.749195 0.000000 14 C 1.557930 2.204643 2.181992 0.000000 15 H 2.204140 2.345118 2.894879 1.098119 0.000000 16 H 2.182306 2.905857 2.282007 1.098350 1.749935 17 O 4.405402 4.669651 5.434897 3.970965 4.055392 18 O 3.984259 4.057045 4.937547 4.402751 4.675634 19 C 4.756750 4.999771 5.736817 4.748052 5.001368 20 H 3.484766 4.306485 3.813443 4.000867 4.942201 21 H 4.004426 4.937759 4.501019 3.482445 4.308526 22 H 5.738216 5.860922 6.745134 5.728930 5.861784 23 H 5.026079 5.465541 5.892677 5.018496 5.468180 16 17 18 19 20 16 H 0.000000 17 O 4.914212 0.000000 18 O 5.427867 2.294423 0.000000 19 C 5.718983 1.421383 1.422813 0.000000 20 H 4.481603 4.165908 3.412769 3.752308 0.000000 21 H 3.797224 3.388719 4.149720 3.728492 2.494153 22 H 6.727230 2.067266 2.067918 1.099008 4.759214 23 H 5.873182 2.072439 2.071682 1.097174 3.222802 21 22 23 21 H 0.000000 22 H 4.734138 0.000000 23 H 3.200017 1.801141 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 -0.804217 0.684076 1.485781 2 6 0 -1.036197 1.353191 0.270883 3 6 0 -1.074861 -1.358911 0.258870 4 6 0 -0.820544 -0.707580 1.476866 5 6 0 0.725946 0.710355 -0.878730 6 1 0 0.473760 1.322114 -1.737783 7 6 0 0.730181 -0.701248 -0.896230 8 1 0 0.467821 -1.301564 -1.759565 9 1 0 -0.962213 -2.441014 0.214931 10 1 0 -0.906786 2.434161 0.243586 11 6 0 -2.088405 -0.763462 -0.701065 12 1 0 -1.918548 -1.148996 -1.715178 13 1 0 -3.087452 -1.119257 -0.414232 14 6 0 -2.074794 0.794334 -0.685854 15 1 0 -1.912933 1.196028 -1.694967 16 1 0 -3.062098 1.162283 -0.375667 17 8 0 1.848148 1.144076 -0.179125 18 8 0 1.845397 -1.150240 -0.201132 19 6 0 2.488228 -0.008173 0.352806 20 1 0 -0.442278 -1.268398 2.328606 21 1 0 -0.412712 1.225534 2.343828 22 1 0 3.548228 -0.006960 0.062605 23 1 0 2.394822 -0.020116 1.445931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9356298 1.0047549 0.9383101 ********************************************************************** 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 -- -19.17068 -19.16951 -10.28652 -10.24306 -10.24256 Alpha occ. eigenvalues -- -10.18936 -10.18890 -10.18539 -10.18518 -10.17022 Alpha occ. eigenvalues -- -10.16940 -1.10239 -1.00876 -0.83146 -0.76267 Alpha occ. eigenvalues -- -0.73654 -0.72819 -0.64027 -0.61156 -0.60370 Alpha occ. eigenvalues -- -0.58731 -0.52906 -0.50064 -0.49407 -0.47337 Alpha occ. eigenvalues -- -0.45697 -0.44752 -0.43185 -0.40682 -0.39424 Alpha occ. eigenvalues -- -0.39199 -0.38441 -0.36405 -0.34966 -0.34487 Alpha occ. eigenvalues -- -0.33753 -0.32115 -0.31772 -0.27916 -0.20064 Alpha occ. eigenvalues -- -0.18705 Alpha virt. eigenvalues -- 0.00034 0.01120 0.08096 0.10989 0.11051 Alpha virt. eigenvalues -- 0.11733 0.13055 0.13683 0.14040 0.15337 Alpha virt. eigenvalues -- 0.16908 0.17045 0.17950 0.18190 0.19853 Alpha virt. eigenvalues -- 0.20078 0.20706 0.23837 0.24471 0.24829 Alpha virt. eigenvalues -- 0.30213 0.30949 0.32561 0.36127 0.42910 Alpha virt. eigenvalues -- 0.46653 0.47609 0.49011 0.50515 0.52372 Alpha virt. eigenvalues -- 0.53410 0.54038 0.56674 0.57782 0.58043 Alpha virt. eigenvalues -- 0.58096 0.60448 0.61380 0.64576 0.65017 Alpha virt. eigenvalues -- 0.67938 0.70391 0.72733 0.73619 0.75858 Alpha virt. eigenvalues -- 0.78305 0.80308 0.81068 0.82976 0.84106 Alpha virt. eigenvalues -- 0.84482 0.84606 0.85092 0.86307 0.87261 Alpha virt. eigenvalues -- 0.88416 0.88769 0.88860 0.89949 0.92606 Alpha virt. eigenvalues -- 0.94777 0.96125 0.96488 1.00304 1.02540 Alpha virt. eigenvalues -- 1.04022 1.05844 1.11788 1.12247 1.15020 Alpha virt. eigenvalues -- 1.15179 1.20218 1.21128 1.24497 1.24908 Alpha virt. eigenvalues -- 1.29959 1.36005 1.41774 1.44016 1.45638 Alpha virt. eigenvalues -- 1.46088 1.47733 1.53547 1.53905 1.60255 Alpha virt. eigenvalues -- 1.61974 1.67874 1.70462 1.73316 1.75860 Alpha virt. eigenvalues -- 1.76569 1.77654 1.85503 1.86946 1.87196 Alpha virt. eigenvalues -- 1.90501 1.94518 1.96456 1.98207 1.98354 Alpha virt. eigenvalues -- 2.00275 2.00734 2.02175 2.05710 2.07397 Alpha virt. eigenvalues -- 2.12140 2.12401 2.17676 2.19056 2.25092 Alpha virt. eigenvalues -- 2.25162 2.28312 2.28895 2.29993 2.32129 Alpha virt. eigenvalues -- 2.36164 2.40075 2.43261 2.45503 2.46555 Alpha virt. eigenvalues -- 2.48695 2.51136 2.55368 2.57941 2.61464 Alpha virt. eigenvalues -- 2.63037 2.67073 2.68244 2.69102 2.73744 Alpha virt. eigenvalues -- 2.78265 2.78421 2.85270 2.88956 2.93123 Alpha virt. eigenvalues -- 3.09904 3.11451 4.01680 4.11603 4.12859 Alpha virt. eigenvalues -- 4.25019 4.27822 4.36692 4.37718 4.45307 Alpha virt. eigenvalues -- 4.51886 4.61759 4.87625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888428 0.519669 -0.042679 0.551366 -0.015012 0.000272 2 C 0.519669 5.018171 -0.021840 -0.042155 0.160100 -0.029671 3 C -0.042679 -0.021840 5.012474 0.524041 -0.008619 0.001855 4 C 0.551366 -0.042155 0.524041 4.878416 -0.028619 0.001119 5 C -0.015012 0.160100 -0.008619 -0.028619 4.919225 0.361593 6 H 0.000272 -0.029671 0.001855 0.001119 0.361593 0.572796 7 C -0.029942 -0.009725 0.154915 -0.012021 0.464587 -0.042636 8 H 0.001162 0.001889 -0.027774 0.000090 -0.042911 -0.001400 9 H 0.007172 0.000216 0.361641 -0.038669 0.001074 -0.000054 10 H -0.038655 0.361405 0.000245 0.007214 -0.012782 0.000172 11 C -0.029504 -0.037188 0.368030 -0.026763 -0.010271 0.000302 12 H 0.000807 0.001655 -0.038072 0.003878 0.000973 -0.000567 13 H 0.002050 0.002388 -0.034177 -0.005488 0.000349 0.000019 14 C -0.026540 0.365075 -0.037723 -0.029288 -0.020611 -0.001620 15 H 0.003996 -0.038187 0.001822 0.000791 -0.005737 0.007532 16 H -0.005652 -0.033507 0.002149 0.002165 0.002486 -0.000287 17 O 0.002321 -0.023260 -0.000151 0.001931 0.244995 -0.035300 18 O 0.002241 -0.000241 -0.021658 0.002109 -0.040607 0.002102 19 C 0.000667 0.000987 0.000978 0.000616 -0.061241 0.005420 20 H -0.051038 0.005895 -0.049801 0.367559 0.000212 0.000011 21 H 0.367736 -0.049649 0.005874 -0.050625 0.000737 -0.000106 22 H 0.000236 -0.000116 -0.000108 0.000216 0.004612 0.000226 23 H -0.000658 0.000983 0.000906 -0.000518 0.003414 -0.000413 7 8 9 10 11 12 1 C -0.029942 0.001162 0.007172 -0.038655 -0.029504 0.000807 2 C -0.009725 0.001889 0.000216 0.361405 -0.037188 0.001655 3 C 0.154915 -0.027774 0.361641 0.000245 0.368030 -0.038072 4 C -0.012021 0.000090 -0.038669 0.007214 -0.026763 0.003878 5 C 0.464587 -0.042911 0.001074 -0.012782 -0.010271 0.000973 6 H -0.042636 -0.001400 -0.000054 0.000172 0.000302 -0.000567 7 C 4.915475 0.361629 -0.011629 0.001231 -0.017807 -0.005995 8 H 0.361629 0.570903 0.000283 -0.000059 -0.001677 0.007441 9 H -0.011629 0.000283 0.610232 -0.000007 -0.050464 -0.001104 10 H 0.001231 -0.000059 -0.000007 0.610420 0.005341 -0.000167 11 C -0.017807 -0.001677 -0.050464 0.005341 5.073752 0.358336 12 H -0.005995 0.007441 -0.001104 -0.000167 0.358336 0.623492 13 H 0.002353 -0.000282 -0.000999 -0.000110 0.367014 -0.043066 14 C -0.010643 0.000402 0.005332 -0.050155 0.333811 -0.029084 15 H 0.000970 -0.000545 -0.000163 -0.001116 -0.029319 -0.011294 16 H 0.000334 0.000017 -0.000114 -0.001059 -0.035388 0.004765 17 O -0.040618 0.002094 -0.000012 0.000920 0.000162 -0.000004 18 O 0.246937 -0.035334 0.000827 -0.000014 0.000452 0.000131 19 C -0.061401 0.005458 -0.000085 -0.000100 -0.000031 -0.000010 20 H 0.000811 -0.000105 -0.007464 -0.000141 0.005238 -0.000182 21 H 0.000186 0.000011 -0.000142 -0.007429 -0.000133 0.000016 22 H 0.004554 0.000214 0.000001 0.000000 0.000003 0.000000 23 H 0.003505 -0.000401 -0.000001 0.000000 -0.000021 -0.000002 13 14 15 16 17 18 1 C 0.002050 -0.026540 0.003996 -0.005652 0.002321 0.002241 2 C 0.002388 0.365075 -0.038187 -0.033507 -0.023260 -0.000241 3 C -0.034177 -0.037723 0.001822 0.002149 -0.000151 -0.021658 4 C -0.005488 -0.029288 0.000791 0.002165 0.001931 0.002109 5 C 0.000349 -0.020611 -0.005737 0.002486 0.244995 -0.040607 6 H 0.000019 -0.001620 0.007532 -0.000287 -0.035300 0.002102 7 C 0.002353 -0.010643 0.000970 0.000334 -0.040618 0.246937 8 H -0.000282 0.000402 -0.000545 0.000017 0.002094 -0.035334 9 H -0.000999 0.005332 -0.000163 -0.000114 -0.000012 0.000827 10 H -0.000110 -0.050155 -0.001116 -0.001059 0.000920 -0.000014 11 C 0.367014 0.333811 -0.029319 -0.035388 0.000162 0.000452 12 H -0.043066 -0.029084 -0.011294 0.004765 -0.000004 0.000131 13 H 0.604316 -0.035852 0.004724 -0.010406 0.000000 -0.000023 14 C -0.035852 5.078834 0.358143 0.366670 0.000562 0.000180 15 H 0.004724 0.358143 0.623209 -0.042572 0.000131 -0.000003 16 H -0.010406 0.366670 -0.042572 0.603012 -0.000025 0.000000 17 O 0.000000 0.000562 0.000131 -0.000025 8.187513 -0.043292 18 O -0.000023 0.000180 -0.000003 0.000000 -0.043292 8.183625 19 C 0.000002 -0.000037 -0.000009 0.000002 0.263162 0.261472 20 H -0.000009 -0.000149 0.000016 -0.000001 -0.000019 -0.000016 21 H 0.000000 0.005207 -0.000180 -0.000009 0.000052 -0.000017 22 H 0.000000 0.000004 0.000000 0.000000 -0.038397 -0.038126 23 H 0.000001 -0.000027 -0.000002 0.000001 -0.044154 -0.044103 19 20 21 22 23 1 C 0.000667 -0.051038 0.367736 0.000236 -0.000658 2 C 0.000987 0.005895 -0.049649 -0.000116 0.000983 3 C 0.000978 -0.049801 0.005874 -0.000108 0.000906 4 C 0.000616 0.367559 -0.050625 0.000216 -0.000518 5 C -0.061241 0.000212 0.000737 0.004612 0.003414 6 H 0.005420 0.000011 -0.000106 0.000226 -0.000413 7 C -0.061401 0.000811 0.000186 0.004554 0.003505 8 H 0.005458 -0.000105 0.000011 0.000214 -0.000401 9 H -0.000085 -0.007464 -0.000142 0.000001 -0.000001 10 H -0.000100 -0.000141 -0.007429 0.000000 0.000000 11 C -0.000031 0.005238 -0.000133 0.000003 -0.000021 12 H -0.000010 -0.000182 0.000016 0.000000 -0.000002 13 H 0.000002 -0.000009 0.000000 0.000000 0.000001 14 C -0.000037 -0.000149 0.005207 0.000004 -0.000027 15 H -0.000009 0.000016 -0.000180 0.000000 -0.000002 16 H 0.000002 -0.000001 -0.000009 0.000000 0.000001 17 O 0.263162 -0.000019 0.000052 -0.038397 -0.044154 18 O 0.261472 -0.000016 -0.000017 -0.038126 -0.044103 19 C 4.654788 0.000033 0.000037 0.354815 0.366262 20 H 0.000033 0.614273 -0.007440 -0.000003 0.000432 21 H 0.000037 -0.007440 0.613538 -0.000001 0.000435 22 H 0.354815 -0.000003 -0.000001 0.641797 -0.071600 23 H 0.366262 0.000432 0.000435 -0.071600 0.640936 Mulliken charges: 1 1 C -0.108444 2 C -0.152895 3 C -0.152328 4 C -0.107365 5 C 0.082052 6 H 0.158636 7 C 0.084929 8 H 0.158894 9 H 0.124130 10 H 0.124845 11 C -0.273875 12 H 0.128051 13 H 0.147197 14 C -0.272493 15 H 0.127794 16 H 0.147420 17 O -0.478611 18 O -0.476639 19 C 0.208216 20 H 0.121888 21 H 0.121902 22 H 0.141673 23 H 0.145024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013459 2 C -0.028050 3 C -0.028198 4 C 0.014523 5 C 0.240687 7 C 0.243823 11 C 0.001372 14 C 0.002721 17 O -0.478611 18 O -0.476639 19 C 0.494913 Electronic spatial extent (au): = 1477.6218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2852 Y= 0.0006 Z= -0.7394 Tot= 0.7924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5016 YY= -66.6268 ZZ= -61.9780 XY= -0.0271 XZ= 3.2215 YZ= -0.0535 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1328 YY= -2.2580 ZZ= 2.3908 XY= -0.0271 XZ= 3.2215 YZ= -0.0535 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.4087 YYY= 0.0088 ZZZ= -2.8888 XYY= -4.4041 XXY= -0.1497 XXZ= 1.6949 XZZ= 10.6749 YZZ= -0.1304 YYZ= -1.9415 XYZ= -0.0911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.8748 YYYY= -453.2963 ZZZZ= -381.2325 XXXY= -0.5896 XXXZ= 17.4907 YYYX= 0.2620 YYYZ= -0.0828 ZZZX= 6.2922 ZZZY= 0.0736 XXYY= -277.9481 XXZZ= -254.9097 YYZZ= -135.1976 XXYZ= -0.0666 YYXZ= 0.8851 ZZXY= 0.0372 N-N= 6.494461389780D+02 E-N=-2.463825129478D+03 KE= 4.957599099614D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C9H12O2|JJR115|22- Feb-2018|0||# opt=modredundant freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine||ENDO frozen transition state opt to min B3LYP jjr115||0,1|C,-0.7088444183,-0.6720406068,-1.5376274599|C,-1.009524494 5,-1.3527183495,-0.3444060673|C,-1.0565187225,1.3590650435,-0.31039929 38|C,-0.7296123319,0.7194355462,-1.5172263502|C,0.6805957289,-0.716305 3435,0.9119635693|H,0.3803768094,-1.3364374451,1.7492950587|C,0.679796 7279,0.6950857902,0.9423157707|H,0.3657315214,1.2869127719,1.794175022 3|H,-0.949701103,2.4409806317,-0.2502667166|H,-0.878863481,-2.43359052 44,-0.3192671537|C,-2.1227327851,0.7525662411,0.5832728628|H,-2.013523 094,1.1292454652,1.6089914985|H,-3.1043166472,1.1086493148,0.241721404 4|C,-2.1038368733,-0.8049918121,0.5549411567|H,-2.0000833301,-1.215478 5183,1.5681544377|H,-3.0702800313,-1.1723810564,0.1842853333|O,1.84298 90047,-1.1410486489,0.2753065006|O,1.8324477345,1.1529597975,0.3176497 892|C,2.5097884478,0.0174681822,-0.2079608148|H,-0.3038120187,1.288853 6622,-2.3403412935|H,-0.2663320627,-1.2047607887,-2.3761314076|H,3.551 0178768,0.016061561,0.143689349|H,2.4803875421,0.0391440861,-1.3045261 959||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4924577|RMSD=8.112e-00 9|RMSF=3.412e-003|Dipole=-0.1290057,-0.0031543,0.2838127|Quadrupole=0. 1869601,-1.6775511,1.490591,0.0499658,-2.4877233,-0.073986|PG=C01 [X(C 9H12O2)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 25 minutes 45.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:39:48 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.chk" ---------------------------------------------------- ENDO frozen transition state opt to min B3LYP jjr115 ---------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7088444183,-0.6720406068,-1.5376274599 C,0,-1.0095244945,-1.3527183495,-0.3444060673 C,0,-1.0565187225,1.3590650435,-0.3103992938 C,0,-0.7296123319,0.7194355462,-1.5172263502 C,0,0.6805957289,-0.7163053435,0.9119635693 H,0,0.3803768094,-1.3364374451,1.7492950587 C,0,0.6797967279,0.6950857902,0.9423157707 H,0,0.3657315214,1.2869127719,1.7941750223 H,0,-0.949701103,2.4409806317,-0.2502667166 H,0,-0.878863481,-2.4335905244,-0.3192671537 C,0,-2.1227327851,0.7525662411,0.5832728628 H,0,-2.013523094,1.1292454652,1.6089914985 H,0,-3.1043166472,1.1086493148,0.2417214044 C,0,-2.1038368733,-0.8049918121,0.5549411567 H,0,-2.0000833301,-1.2154785183,1.5681544377 H,0,-3.0702800313,-1.1723810564,0.1842853333 O,0,1.8429890047,-1.1410486489,0.2753065006 O,0,1.8324477345,1.1529597975,0.3176497892 C,0,2.5097884478,0.0174681822,-0.2079608148 H,0,-0.3038120187,1.2888536622,-2.3403412935 H,0,-0.2663320627,-1.2047607887,-2.3761314076 H,0,3.5510178768,0.016061561,0.143689349 H,0,2.4803875421,0.0391440861,-1.3045261959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4062 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3918 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(2,6) 2.5131 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.089 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5187 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4044 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.2416 frozen, calculate D2E/DX2 analyt! ! R10 R(3,9) 1.0888 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5177 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.4117 calculate D2E/DX2 analytically ! ! R15 R(5,17) 1.3917 calculate D2E/DX2 analytically ! ! R16 R(6,10) 2.6586 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.3904 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(7,18) 1.3887 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0981 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0986 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.5579 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0981 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0984 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.4214 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4228 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.099 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9245 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 120.2733 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 120.4719 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 100.3863 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.84 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 118.3169 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 118.8152 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 100.4721 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 96.3759 calculate D2E/DX2 analytically ! ! A10 A(6,2,14) 84.4232 calculate D2E/DX2 analytically ! ! A11 A(10,2,14) 115.5148 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 99.498 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 118.5002 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 119.1777 calculate D2E/DX2 analytically ! ! A15 A(7,3,9) 100.8051 calculate D2E/DX2 analytically ! ! A16 A(7,3,11) 95.5506 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 115.689 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 118.1256 calculate D2E/DX2 analytically ! ! A19 A(1,4,20) 120.4286 calculate D2E/DX2 analytically ! ! A20 A(3,4,20) 120.1972 calculate D2E/DX2 analytically ! ! A21 A(2,5,7) 107.521 calculate D2E/DX2 analytically ! ! A22 A(2,5,17) 106.9846 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 123.7108 calculate D2E/DX2 analytically ! ! A24 A(6,5,17) 114.2019 calculate D2E/DX2 analytically ! ! A25 A(7,5,17) 108.3868 calculate D2E/DX2 analytically ! ! A26 A(2,6,15) 52.1522 calculate D2E/DX2 analytically ! ! A27 A(5,6,10) 76.4868 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 100.8512 calculate D2E/DX2 analytically ! ! A29 A(10,6,15) 59.353 calculate D2E/DX2 analytically ! ! A30 A(3,7,5) 106.5324 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 93.0405 calculate D2E/DX2 analytically ! ! A32 A(3,7,18) 107.0901 calculate D2E/DX2 analytically ! ! A33 A(5,7,8) 124.2648 calculate D2E/DX2 analytically ! ! A34 A(5,7,18) 108.6326 calculate D2E/DX2 analytically ! ! A35 A(8,7,18) 114.4594 calculate D2E/DX2 analytically ! ! A36 A(3,11,12) 110.0639 calculate D2E/DX2 analytically ! ! A37 A(3,11,13) 108.367 calculate D2E/DX2 analytically ! ! A38 A(3,11,14) 112.3524 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 105.5492 calculate D2E/DX2 analytically ! ! A40 A(12,11,14) 111.0212 calculate D2E/DX2 analytically ! ! A41 A(13,11,14) 109.2217 calculate D2E/DX2 analytically ! ! A42 A(2,14,11) 112.339 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 110.0906 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 108.2734 calculate D2E/DX2 analytically ! ! A45 A(11,14,15) 110.9827 calculate D2E/DX2 analytically ! ! A46 A(11,14,16) 109.2613 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 105.6329 calculate D2E/DX2 analytically ! ! A48 A(6,15,14) 100.5401 calculate D2E/DX2 analytically ! ! A49 A(5,17,19) 107.3736 calculate D2E/DX2 analytically ! ! A50 A(7,18,19) 107.3483 calculate D2E/DX2 analytically ! ! A51 A(17,19,18) 107.5502 calculate D2E/DX2 analytically ! ! A52 A(17,19,22) 109.5497 calculate D2E/DX2 analytically ! ! A53 A(17,19,23) 110.0806 calculate D2E/DX2 analytically ! ! A54 A(18,19,22) 109.5025 calculate D2E/DX2 analytically ! ! A55 A(18,19,23) 109.9188 calculate D2E/DX2 analytically ! ! A56 A(22,19,23) 110.1944 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -64.7627 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -66.5846 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -172.7413 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) 38.5156 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,5) 102.1324 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,6) 100.3105 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,10) -5.8462 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,14) -154.5893 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.3586 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,20) 166.904 calculate D2E/DX2 analytically ! ! D11 D(21,1,4,3) -167.2265 calculate D2E/DX2 analytically ! ! D12 D(21,1,4,20) 0.036 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,7) 56.3435 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,17) -59.9064 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 177.9644 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 61.7145 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,7) -64.5567 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,17) 179.1933 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,15) 139.0385 calculate D2E/DX2 analytically ! ! D20 D(14,2,6,15) 17.2446 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,11) -36.7804 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,15) -161.011 calculate D2E/DX2 analytically ! ! D23 D(1,2,14,16) 83.9682 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,11) 68.7953 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,15) -55.4353 calculate D2E/DX2 analytically ! ! D26 D(5,2,14,16) -170.4561 calculate D2E/DX2 analytically ! ! D27 D(6,2,14,11) 91.3705 calculate D2E/DX2 analytically ! ! D28 D(6,2,14,15) -32.8601 calculate D2E/DX2 analytically ! ! D29 D(6,2,14,16) -147.881 calculate D2E/DX2 analytically ! ! D30 D(10,2,14,11) 173.6273 calculate D2E/DX2 analytically ! ! D31 D(10,2,14,15) 49.3967 calculate D2E/DX2 analytically ! ! D32 D(10,2,14,16) -65.6241 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) 64.2939 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,20) -102.9992 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,1) 172.18 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,20) 4.8869 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -37.579 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,20) 155.1279 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,5) -56.5706 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,8) 176.2802 calculate D2E/DX2 analytically ! ! D41 D(4,3,7,18) 59.529 calculate D2E/DX2 analytically ! ! D42 D(9,3,7,5) -178.2024 calculate D2E/DX2 analytically ! ! D43 D(9,3,7,8) 54.6485 calculate D2E/DX2 analytically ! ! D44 D(9,3,7,18) -62.1027 calculate D2E/DX2 analytically ! ! D45 D(11,3,7,5) 64.2855 calculate D2E/DX2 analytically ! ! D46 D(11,3,7,8) -62.8637 calculate D2E/DX2 analytically ! ! D47 D(11,3,7,18) -179.6149 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,12) 159.5526 calculate D2E/DX2 analytically ! ! D49 D(4,3,11,13) -85.4884 calculate D2E/DX2 analytically ! ! D50 D(4,3,11,14) 35.2822 calculate D2E/DX2 analytically ! ! D51 D(7,3,11,12) 55.4212 calculate D2E/DX2 analytically ! ! D52 D(7,3,11,13) 170.3801 calculate D2E/DX2 analytically ! ! D53 D(7,3,11,14) -68.8492 calculate D2E/DX2 analytically ! ! D54 D(9,3,11,12) -49.3973 calculate D2E/DX2 analytically ! ! D55 D(9,3,11,13) 65.5616 calculate D2E/DX2 analytically ! ! D56 D(9,3,11,14) -173.6677 calculate D2E/DX2 analytically ! ! D57 D(7,5,6,10) 133.6926 calculate D2E/DX2 analytically ! ! D58 D(7,5,6,15) 79.1342 calculate D2E/DX2 analytically ! ! D59 D(17,5,6,10) -90.6147 calculate D2E/DX2 analytically ! ! D60 D(17,5,6,15) -145.1732 calculate D2E/DX2 analytically ! ! D61 D(2,5,7,3) 0.1956 calculate D2E/DX2 analytically ! ! D62 D(2,5,7,8) 105.8101 calculate D2E/DX2 analytically ! ! D63 D(2,5,7,18) -114.8656 calculate D2E/DX2 analytically ! ! D64 D(6,5,7,3) -106.6541 calculate D2E/DX2 analytically ! ! D65 D(6,5,7,8) -1.0396 calculate D2E/DX2 analytically ! ! D66 D(6,5,7,18) 138.2847 calculate D2E/DX2 analytically ! ! D67 D(17,5,7,3) 115.5202 calculate D2E/DX2 analytically ! ! D68 D(17,5,7,8) -138.8654 calculate D2E/DX2 analytically ! ! D69 D(17,5,7,18) 0.4589 calculate D2E/DX2 analytically ! ! D70 D(2,5,17,19) 110.1741 calculate D2E/DX2 analytically ! ! D71 D(6,5,17,19) -147.7428 calculate D2E/DX2 analytically ! ! D72 D(7,5,17,19) -5.4997 calculate D2E/DX2 analytically ! ! D73 D(2,6,15,14) -24.5223 calculate D2E/DX2 analytically ! ! D74 D(5,6,15,14) 14.5584 calculate D2E/DX2 analytically ! ! D75 D(10,6,15,14) -52.4793 calculate D2E/DX2 analytically ! ! D76 D(3,7,18,19) -109.9339 calculate D2E/DX2 analytically ! ! D77 D(5,7,18,19) 4.7639 calculate D2E/DX2 analytically ! ! D78 D(8,7,18,19) 148.4816 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) 0.8484 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 124.5832 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -119.3295 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -122.8903 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) 0.8446 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 116.9319 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 121.1257 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.1395 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) 0.9478 calculate D2E/DX2 analytically ! ! D88 D(2,14,15,6) 35.2738 calculate D2E/DX2 analytically ! ! D89 D(11,14,15,6) -89.7371 calculate D2E/DX2 analytically ! ! D90 D(16,14,15,6) 151.956 calculate D2E/DX2 analytically ! ! D91 D(5,17,19,18) 8.3939 calculate D2E/DX2 analytically ! ! D92 D(5,17,19,22) 127.3324 calculate D2E/DX2 analytically ! ! D93 D(5,17,19,23) -111.3458 calculate D2E/DX2 analytically ! ! D94 D(7,18,19,17) -8.1119 calculate D2E/DX2 analytically ! ! D95 D(7,18,19,22) -127.0806 calculate D2E/DX2 analytically ! ! D96 D(7,18,19,23) 111.7307 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708844 -0.672041 -1.537627 2 6 0 -1.009524 -1.352718 -0.344406 3 6 0 -1.056519 1.359065 -0.310399 4 6 0 -0.729612 0.719436 -1.517226 5 6 0 0.680596 -0.716305 0.911964 6 1 0 0.380377 -1.336437 1.749295 7 6 0 0.679797 0.695086 0.942316 8 1 0 0.365732 1.286913 1.794175 9 1 0 -0.949701 2.440981 -0.250267 10 1 0 -0.878863 -2.433591 -0.319267 11 6 0 -2.122733 0.752566 0.583273 12 1 0 -2.013523 1.129245 1.608991 13 1 0 -3.104317 1.108649 0.241721 14 6 0 -2.103837 -0.804992 0.554941 15 1 0 -2.000083 -1.215479 1.568154 16 1 0 -3.070280 -1.172381 0.184285 17 8 0 1.842989 -1.141049 0.275307 18 8 0 1.832448 1.152960 0.317650 19 6 0 2.509788 0.017468 -0.207961 20 1 0 -0.303812 1.288854 -2.340341 21 1 0 -0.266332 -1.204761 -2.376131 22 1 0 3.551018 0.016062 0.143689 23 1 0 2.480388 0.039144 -1.304526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406239 0.000000 3 C 2.398407 2.712404 0.000000 4 C 1.391781 2.397432 1.404431 0.000000 5 C 2.816558 2.199998 2.969663 3.154521 0.000000 6 H 3.525860 2.513101 3.684120 4.016074 1.084352 7 C 3.153962 2.950078 2.241641 2.834850 1.411718 8 H 4.011623 3.665039 2.541109 3.533721 2.211407 9 H 3.377308 3.795338 1.088838 2.148800 3.738596 10 H 2.148573 1.089031 3.796824 3.376234 2.626197 11 C 2.920069 2.555786 1.517664 2.520710 3.181866 12 H 3.853314 3.314200 2.157020 3.404351 3.339189 13 H 3.474943 3.284818 2.135655 2.980705 4.255026 14 C 2.518437 1.518667 2.555158 2.916548 2.808629 15 H 3.407125 2.158224 3.323786 3.857144 2.804603 16 H 2.965081 2.135123 3.272334 3.457288 3.847933 17 O 3.165210 2.926718 3.873082 3.645937 1.391725 18 O 3.637423 3.846238 2.963621 3.181016 2.274670 19 C 3.550075 3.779099 3.811682 3.563797 2.266848 20 H 2.157199 3.385216 2.166140 1.087686 3.945530 21 H 1.087519 2.168441 3.385978 2.157517 3.456419 22 H 4.631062 4.786475 4.820710 4.645123 3.060381 23 H 3.275869 3.877963 3.903868 3.288181 2.953436 6 7 8 9 10 6 H 0.000000 7 C 2.206344 0.000000 8 H 2.623775 1.083771 0.000000 9 H 4.476186 2.669394 2.691092 0.000000 10 H 2.658643 3.716131 4.456209 4.875574 0.000000 11 C 3.462528 2.826020 2.818557 2.218453 3.537426 12 H 3.439482 2.808367 2.391653 2.511814 4.207070 13 H 4.516007 3.870579 3.805670 2.580606 4.220760 14 C 2.807175 3.185735 3.465622 3.537899 2.217461 15 H 2.390404 3.350177 3.451105 4.216592 2.510636 16 H 3.792519 4.257360 4.521730 4.212134 2.578085 17 O 2.085678 2.273611 3.222460 4.572338 3.071264 18 O 3.217952 1.388690 2.085504 3.117993 4.540949 19 C 3.193478 2.265209 3.196407 4.224130 4.183663 20 H 4.907687 3.477914 4.188379 2.472444 4.274578 21 H 4.177884 3.939120 4.898918 4.275246 2.473036 22 H 3.802655 3.056598 3.805945 5.127563 5.083205 23 H 3.953238 2.953081 3.953561 4.318077 4.285991 11 12 13 14 15 11 C 0.000000 12 H 1.098141 0.000000 13 H 1.098617 1.749195 0.000000 14 C 1.557930 2.204643 2.181992 0.000000 15 H 2.204140 2.345118 2.894879 1.098119 0.000000 16 H 2.182306 2.905857 2.282007 1.098350 1.749935 17 O 4.405402 4.669651 5.434897 3.970965 4.055392 18 O 3.984259 4.057045 4.937547 4.402751 4.675634 19 C 4.756750 4.999771 5.736817 4.748052 5.001368 20 H 3.484766 4.306485 3.813443 4.000867 4.942201 21 H 4.004426 4.937759 4.501019 3.482445 4.308526 22 H 5.738216 5.860922 6.745134 5.728930 5.861784 23 H 5.026079 5.465541 5.892677 5.018496 5.468180 16 17 18 19 20 16 H 0.000000 17 O 4.914212 0.000000 18 O 5.427867 2.294423 0.000000 19 C 5.718983 1.421383 1.422813 0.000000 20 H 4.481603 4.165908 3.412769 3.752308 0.000000 21 H 3.797224 3.388719 4.149720 3.728492 2.494153 22 H 6.727230 2.067266 2.067918 1.099008 4.759214 23 H 5.873182 2.072439 2.071682 1.097174 3.222802 21 22 23 21 H 0.000000 22 H 4.734138 0.000000 23 H 3.200017 1.801141 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 -0.804217 0.684076 1.485781 2 6 0 -1.036197 1.353191 0.270883 3 6 0 -1.074861 -1.358911 0.258870 4 6 0 -0.820544 -0.707580 1.476866 5 6 0 0.725946 0.710355 -0.878730 6 1 0 0.473760 1.322114 -1.737783 7 6 0 0.730181 -0.701248 -0.896230 8 1 0 0.467821 -1.301564 -1.759565 9 1 0 -0.962213 -2.441014 0.214931 10 1 0 -0.906786 2.434161 0.243586 11 6 0 -2.088405 -0.763462 -0.701065 12 1 0 -1.918548 -1.148996 -1.715178 13 1 0 -3.087452 -1.119257 -0.414232 14 6 0 -2.074794 0.794334 -0.685854 15 1 0 -1.912933 1.196028 -1.694967 16 1 0 -3.062098 1.162283 -0.375667 17 8 0 1.848148 1.144076 -0.179125 18 8 0 1.845397 -1.150240 -0.201132 19 6 0 2.488228 -0.008173 0.352806 20 1 0 -0.442278 -1.268398 2.328606 21 1 0 -0.412712 1.225534 2.343828 22 1 0 3.548228 -0.006960 0.062605 23 1 0 2.394822 -0.020116 1.445931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9356298 1.0047549 0.9383101 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4461389780 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= 1.17D-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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min B3LYP jjr115.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) = -500.492457722 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 7.00D+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= 2.32D+01 8.28D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-01 9.83D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-03 4.65D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-06 1.33D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.11D-10 3.26D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.34D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 102.00 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 -- -19.17068 -19.16951 -10.28652 -10.24306 -10.24256 Alpha occ. eigenvalues -- -10.18936 -10.18890 -10.18539 -10.18518 -10.17022 Alpha occ. eigenvalues -- -10.16940 -1.10239 -1.00876 -0.83146 -0.76267 Alpha occ. eigenvalues -- -0.73654 -0.72819 -0.64027 -0.61156 -0.60370 Alpha occ. eigenvalues -- -0.58731 -0.52906 -0.50064 -0.49407 -0.47337 Alpha occ. eigenvalues -- -0.45697 -0.44752 -0.43185 -0.40682 -0.39424 Alpha occ. eigenvalues -- -0.39199 -0.38441 -0.36405 -0.34966 -0.34487 Alpha occ. eigenvalues -- -0.33753 -0.32115 -0.31772 -0.27916 -0.20064 Alpha occ. eigenvalues -- -0.18705 Alpha virt. eigenvalues -- 0.00034 0.01120 0.08096 0.10989 0.11051 Alpha virt. eigenvalues -- 0.11733 0.13055 0.13683 0.14040 0.15337 Alpha virt. eigenvalues -- 0.16908 0.17045 0.17950 0.18190 0.19853 Alpha virt. eigenvalues -- 0.20078 0.20706 0.23837 0.24471 0.24829 Alpha virt. eigenvalues -- 0.30213 0.30949 0.32561 0.36127 0.42910 Alpha virt. eigenvalues -- 0.46653 0.47609 0.49011 0.50515 0.52372 Alpha virt. eigenvalues -- 0.53410 0.54038 0.56674 0.57782 0.58043 Alpha virt. eigenvalues -- 0.58096 0.60448 0.61380 0.64576 0.65017 Alpha virt. eigenvalues -- 0.67938 0.70391 0.72733 0.73619 0.75858 Alpha virt. eigenvalues -- 0.78305 0.80308 0.81068 0.82976 0.84106 Alpha virt. eigenvalues -- 0.84482 0.84606 0.85092 0.86307 0.87261 Alpha virt. eigenvalues -- 0.88416 0.88769 0.88860 0.89949 0.92606 Alpha virt. eigenvalues -- 0.94777 0.96125 0.96488 1.00304 1.02540 Alpha virt. eigenvalues -- 1.04022 1.05844 1.11788 1.12247 1.15020 Alpha virt. eigenvalues -- 1.15179 1.20218 1.21128 1.24497 1.24908 Alpha virt. eigenvalues -- 1.29959 1.36005 1.41774 1.44016 1.45638 Alpha virt. eigenvalues -- 1.46088 1.47733 1.53547 1.53905 1.60255 Alpha virt. eigenvalues -- 1.61974 1.67874 1.70462 1.73316 1.75860 Alpha virt. eigenvalues -- 1.76569 1.77654 1.85503 1.86946 1.87196 Alpha virt. eigenvalues -- 1.90501 1.94518 1.96456 1.98207 1.98354 Alpha virt. eigenvalues -- 2.00275 2.00734 2.02175 2.05710 2.07397 Alpha virt. eigenvalues -- 2.12140 2.12401 2.17676 2.19056 2.25092 Alpha virt. eigenvalues -- 2.25162 2.28312 2.28895 2.29993 2.32129 Alpha virt. eigenvalues -- 2.36164 2.40075 2.43262 2.45503 2.46555 Alpha virt. eigenvalues -- 2.48695 2.51136 2.55368 2.57941 2.61464 Alpha virt. eigenvalues -- 2.63037 2.67073 2.68244 2.69102 2.73744 Alpha virt. eigenvalues -- 2.78265 2.78421 2.85270 2.88956 2.93123 Alpha virt. eigenvalues -- 3.09904 3.11451 4.01680 4.11603 4.12859 Alpha virt. eigenvalues -- 4.25019 4.27822 4.36692 4.37718 4.45307 Alpha virt. eigenvalues -- 4.51886 4.61759 4.87625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888426 0.519669 -0.042679 0.551367 -0.015012 0.000272 2 C 0.519669 5.018172 -0.021840 -0.042155 0.160100 -0.029672 3 C -0.042679 -0.021840 5.012474 0.524041 -0.008619 0.001855 4 C 0.551367 -0.042155 0.524041 4.878416 -0.028619 0.001119 5 C -0.015012 0.160100 -0.008619 -0.028619 4.919224 0.361593 6 H 0.000272 -0.029672 0.001855 0.001119 0.361593 0.572796 7 C -0.029942 -0.009725 0.154915 -0.012021 0.464587 -0.042636 8 H 0.001162 0.001889 -0.027774 0.000090 -0.042911 -0.001400 9 H 0.007172 0.000216 0.361641 -0.038669 0.001074 -0.000054 10 H -0.038655 0.361405 0.000245 0.007214 -0.012782 0.000172 11 C -0.029504 -0.037188 0.368030 -0.026763 -0.010271 0.000302 12 H 0.000807 0.001655 -0.038072 0.003878 0.000973 -0.000567 13 H 0.002050 0.002388 -0.034177 -0.005488 0.000349 0.000019 14 C -0.026540 0.365075 -0.037723 -0.029288 -0.020611 -0.001620 15 H 0.003996 -0.038187 0.001822 0.000791 -0.005737 0.007532 16 H -0.005652 -0.033507 0.002149 0.002165 0.002486 -0.000287 17 O 0.002321 -0.023260 -0.000151 0.001931 0.244996 -0.035300 18 O 0.002241 -0.000241 -0.021658 0.002109 -0.040607 0.002102 19 C 0.000667 0.000987 0.000978 0.000616 -0.061241 0.005420 20 H -0.051038 0.005895 -0.049801 0.367559 0.000212 0.000011 21 H 0.367736 -0.049649 0.005874 -0.050625 0.000737 -0.000106 22 H 0.000236 -0.000116 -0.000108 0.000216 0.004612 0.000226 23 H -0.000658 0.000983 0.000906 -0.000518 0.003414 -0.000413 7 8 9 10 11 12 1 C -0.029942 0.001162 0.007172 -0.038655 -0.029504 0.000807 2 C -0.009725 0.001889 0.000216 0.361405 -0.037188 0.001655 3 C 0.154915 -0.027774 0.361641 0.000245 0.368030 -0.038072 4 C -0.012021 0.000090 -0.038669 0.007214 -0.026763 0.003878 5 C 0.464587 -0.042911 0.001074 -0.012782 -0.010271 0.000973 6 H -0.042636 -0.001400 -0.000054 0.000172 0.000302 -0.000567 7 C 4.915476 0.361629 -0.011629 0.001231 -0.017807 -0.005995 8 H 0.361629 0.570903 0.000283 -0.000059 -0.001677 0.007441 9 H -0.011629 0.000283 0.610232 -0.000007 -0.050464 -0.001104 10 H 0.001231 -0.000059 -0.000007 0.610420 0.005341 -0.000167 11 C -0.017807 -0.001677 -0.050464 0.005341 5.073753 0.358336 12 H -0.005995 0.007441 -0.001104 -0.000167 0.358336 0.623492 13 H 0.002353 -0.000282 -0.000999 -0.000110 0.367014 -0.043066 14 C -0.010643 0.000402 0.005332 -0.050155 0.333811 -0.029084 15 H 0.000970 -0.000545 -0.000163 -0.001116 -0.029319 -0.011294 16 H 0.000334 0.000017 -0.000114 -0.001059 -0.035388 0.004765 17 O -0.040618 0.002094 -0.000012 0.000920 0.000162 -0.000004 18 O 0.246937 -0.035334 0.000827 -0.000014 0.000452 0.000131 19 C -0.061401 0.005458 -0.000085 -0.000100 -0.000031 -0.000010 20 H 0.000811 -0.000105 -0.007464 -0.000141 0.005238 -0.000182 21 H 0.000186 0.000011 -0.000142 -0.007429 -0.000133 0.000016 22 H 0.004554 0.000214 0.000001 0.000000 0.000003 0.000000 23 H 0.003505 -0.000401 -0.000001 0.000000 -0.000021 -0.000002 13 14 15 16 17 18 1 C 0.002050 -0.026540 0.003996 -0.005652 0.002321 0.002241 2 C 0.002388 0.365075 -0.038187 -0.033507 -0.023260 -0.000241 3 C -0.034177 -0.037723 0.001822 0.002149 -0.000151 -0.021658 4 C -0.005488 -0.029288 0.000791 0.002165 0.001931 0.002109 5 C 0.000349 -0.020611 -0.005737 0.002486 0.244996 -0.040607 6 H 0.000019 -0.001620 0.007532 -0.000287 -0.035300 0.002102 7 C 0.002353 -0.010643 0.000970 0.000334 -0.040618 0.246937 8 H -0.000282 0.000402 -0.000545 0.000017 0.002094 -0.035334 9 H -0.000999 0.005332 -0.000163 -0.000114 -0.000012 0.000827 10 H -0.000110 -0.050155 -0.001116 -0.001059 0.000920 -0.000014 11 C 0.367014 0.333811 -0.029319 -0.035388 0.000162 0.000452 12 H -0.043066 -0.029084 -0.011294 0.004765 -0.000004 0.000131 13 H 0.604316 -0.035852 0.004724 -0.010406 0.000000 -0.000023 14 C -0.035852 5.078835 0.358143 0.366670 0.000562 0.000180 15 H 0.004724 0.358143 0.623209 -0.042572 0.000131 -0.000003 16 H -0.010406 0.366670 -0.042572 0.603012 -0.000025 0.000000 17 O 0.000000 0.000562 0.000131 -0.000025 8.187513 -0.043292 18 O -0.000023 0.000180 -0.000003 0.000000 -0.043292 8.183625 19 C 0.000002 -0.000037 -0.000009 0.000002 0.263163 0.261472 20 H -0.000009 -0.000149 0.000016 -0.000001 -0.000019 -0.000016 21 H 0.000000 0.005207 -0.000180 -0.000009 0.000052 -0.000017 22 H 0.000000 0.000004 0.000000 0.000000 -0.038397 -0.038126 23 H 0.000001 -0.000027 -0.000002 0.000001 -0.044154 -0.044103 19 20 21 22 23 1 C 0.000667 -0.051038 0.367736 0.000236 -0.000658 2 C 0.000987 0.005895 -0.049649 -0.000116 0.000983 3 C 0.000978 -0.049801 0.005874 -0.000108 0.000906 4 C 0.000616 0.367559 -0.050625 0.000216 -0.000518 5 C -0.061241 0.000212 0.000737 0.004612 0.003414 6 H 0.005420 0.000011 -0.000106 0.000226 -0.000413 7 C -0.061401 0.000811 0.000186 0.004554 0.003505 8 H 0.005458 -0.000105 0.000011 0.000214 -0.000401 9 H -0.000085 -0.007464 -0.000142 0.000001 -0.000001 10 H -0.000100 -0.000141 -0.007429 0.000000 0.000000 11 C -0.000031 0.005238 -0.000133 0.000003 -0.000021 12 H -0.000010 -0.000182 0.000016 0.000000 -0.000002 13 H 0.000002 -0.000009 0.000000 0.000000 0.000001 14 C -0.000037 -0.000149 0.005207 0.000004 -0.000027 15 H -0.000009 0.000016 -0.000180 0.000000 -0.000002 16 H 0.000002 -0.000001 -0.000009 0.000000 0.000001 17 O 0.263163 -0.000019 0.000052 -0.038397 -0.044154 18 O 0.261472 -0.000016 -0.000017 -0.038126 -0.044103 19 C 4.654789 0.000033 0.000037 0.354815 0.366262 20 H 0.000033 0.614273 -0.007440 -0.000003 0.000432 21 H 0.000037 -0.007440 0.613538 -0.000001 0.000435 22 H 0.354815 -0.000003 -0.000001 0.641797 -0.071600 23 H 0.366262 0.000432 0.000435 -0.071600 0.640936 Mulliken charges: 1 1 C -0.108442 2 C -0.152896 3 C -0.152328 4 C -0.107364 5 C 0.082052 6 H 0.158635 7 C 0.084928 8 H 0.158894 9 H 0.124130 10 H 0.124845 11 C -0.273876 12 H 0.128051 13 H 0.147197 14 C -0.272493 15 H 0.127794 16 H 0.147420 17 O -0.478611 18 O -0.476639 19 C 0.208215 20 H 0.121888 21 H 0.121902 22 H 0.141673 23 H 0.145024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013460 2 C -0.028051 3 C -0.028198 4 C 0.014523 5 C 0.240688 7 C 0.243823 11 C 0.001372 14 C 0.002721 17 O -0.478611 18 O -0.476639 19 C 0.494912 APT charges: 1 1 C -0.081371 2 C 0.109510 3 C 0.101502 4 C -0.066674 5 C 0.372282 6 H -0.009222 7 C 0.386999 8 H -0.011225 9 H -0.032843 10 H -0.032108 11 C 0.094290 12 H -0.045563 13 H -0.055292 14 C 0.093539 15 H -0.045786 16 H -0.054556 17 O -0.683561 18 O -0.689836 19 C 0.794671 20 H 0.006764 21 H 0.007305 22 H -0.092912 23 H -0.065910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074066 2 C 0.077402 3 C 0.068659 4 C -0.059911 5 C 0.363059 7 C 0.375774 11 C -0.006566 14 C -0.006803 17 O -0.683561 18 O -0.689836 19 C 0.635849 Electronic spatial extent (au): = 1477.6218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2852 Y= 0.0006 Z= -0.7393 Tot= 0.7924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5016 YY= -66.6268 ZZ= -61.9780 XY= -0.0270 XZ= 3.2215 YZ= -0.0535 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1328 YY= -2.2580 ZZ= 2.3908 XY= -0.0270 XZ= 3.2215 YZ= -0.0535 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.4087 YYY= 0.0088 ZZZ= -2.8888 XYY= -4.4041 XXY= -0.1497 XXZ= 1.6949 XZZ= 10.6748 YZZ= -0.1304 YYZ= -1.9415 XYZ= -0.0911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.8748 YYYY= -453.2964 ZZZZ= -381.2325 XXXY= -0.5896 XXXZ= 17.4907 YYYX= 0.2620 YYYZ= -0.0828 ZZZX= 6.2921 ZZZY= 0.0736 XXYY= -277.9481 XXZZ= -254.9097 YYZZ= -135.1977 XXYZ= -0.0666 YYXZ= 0.8851 ZZXY= 0.0372 N-N= 6.494461389780D+02 E-N=-2.463825119499D+03 KE= 4.957599062187D+02 Exact polarizability: 114.473 0.147 95.888 -2.736 0.060 95.634 Approx polarizability: 172.089 0.285 173.466 -24.597 0.756 167.100 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 --- -587.9189 0.0002 0.0009 0.0011 11.5093 38.4070 Low frequencies --- 44.3657 53.8516 78.2765 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.1190253 7.1354952 15.7451739 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 -- -587.9182 52.5288 77.8897 Red. masses -- 7.3756 5.0039 3.6677 Frc consts -- 1.5020 0.0081 0.0131 IR Inten -- 3.7453 0.2278 0.4544 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.03 0.11 -0.05 -0.04 -0.05 0.08 -0.02 2 6 0.29 -0.09 -0.23 0.29 -0.11 -0.13 -0.03 0.01 -0.07 3 6 0.29 0.08 -0.22 -0.30 -0.11 0.13 0.04 0.01 0.08 4 6 0.02 0.06 0.03 -0.11 -0.04 0.04 0.05 0.08 0.04 5 6 -0.27 0.12 0.24 -0.11 0.01 0.07 0.01 0.08 0.07 6 1 0.17 -0.17 -0.13 -0.04 -0.05 0.00 0.07 0.17 0.11 7 6 -0.27 -0.12 0.23 0.12 0.01 -0.07 0.00 0.08 -0.09 8 1 0.18 0.17 -0.14 0.05 -0.05 0.00 -0.09 0.17 -0.12 9 1 0.09 0.05 -0.08 -0.39 -0.12 0.16 0.10 0.01 0.12 10 1 0.08 -0.05 -0.08 0.36 -0.12 -0.15 -0.09 0.02 -0.10 11 6 0.00 0.00 0.00 -0.09 0.01 0.00 -0.04 -0.07 0.12 12 1 -0.11 0.01 -0.03 0.01 -0.02 0.02 -0.19 -0.22 0.15 13 1 0.05 -0.03 0.14 -0.18 0.13 -0.16 -0.02 0.02 0.30 14 6 0.00 0.00 0.00 0.08 0.01 0.00 0.05 -0.07 -0.10 15 1 -0.11 -0.01 -0.03 -0.01 -0.01 -0.02 0.19 -0.22 -0.14 16 1 0.06 0.03 0.14 0.18 0.12 0.16 0.03 0.03 -0.28 17 8 -0.01 -0.01 -0.02 -0.08 0.07 0.05 0.00 -0.03 0.16 18 8 -0.01 0.01 -0.02 0.09 0.07 -0.05 0.05 -0.02 -0.25 19 6 -0.03 0.00 -0.01 0.01 0.11 0.00 -0.06 -0.11 0.06 20 1 -0.26 -0.01 0.10 -0.20 -0.05 0.08 0.09 0.14 0.06 21 1 -0.26 0.02 0.10 0.19 -0.05 -0.07 -0.10 0.14 -0.04 22 1 -0.04 0.00 -0.01 0.00 0.19 -0.01 -0.02 -0.05 0.23 23 1 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.24 -0.30 0.05 4 5 6 A A A Frequencies -- 79.1792 148.7310 165.0427 Red. masses -- 2.4290 4.4275 2.1207 Frc consts -- 0.0090 0.0577 0.0340 IR Inten -- 5.3878 0.5807 0.0176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 0.23 -0.01 -0.12 0.03 0.08 -0.02 2 6 -0.03 0.00 -0.03 0.04 0.00 -0.08 -0.01 0.03 -0.04 3 6 -0.01 0.00 0.00 0.03 0.00 -0.08 0.01 0.03 0.04 4 6 0.01 0.02 -0.01 0.24 -0.01 -0.12 -0.01 0.08 0.01 5 6 0.00 0.02 0.05 0.02 0.00 -0.09 -0.02 -0.03 0.00 6 1 0.05 0.04 0.05 0.12 0.02 -0.10 0.03 -0.03 -0.01 7 6 0.00 0.02 0.01 0.02 0.01 -0.09 0.02 -0.03 -0.01 8 1 0.01 0.04 -0.01 0.12 -0.01 -0.11 -0.02 -0.03 0.00 9 1 0.01 0.00 0.01 0.04 0.00 -0.11 0.00 0.03 0.09 10 1 -0.04 0.00 -0.04 0.04 0.00 -0.10 0.00 0.03 -0.10 11 6 -0.02 -0.02 0.00 -0.10 0.00 0.06 0.12 -0.01 -0.10 12 1 -0.05 -0.05 0.01 -0.25 -0.01 0.05 0.41 0.15 -0.11 13 1 -0.02 0.00 0.04 -0.06 0.02 0.22 0.10 -0.20 -0.39 14 6 0.00 -0.02 -0.05 -0.07 0.00 0.04 -0.12 -0.01 0.11 15 1 0.05 -0.06 -0.06 -0.17 -0.02 0.02 -0.42 0.15 0.12 16 1 -0.01 0.01 -0.11 -0.03 0.02 0.14 -0.10 -0.21 0.40 17 8 -0.07 0.00 0.17 -0.11 0.01 0.12 -0.06 -0.04 0.08 18 8 -0.06 -0.01 0.07 -0.12 0.00 0.14 0.04 -0.03 -0.07 19 6 0.17 -0.03 -0.18 -0.13 0.00 0.13 -0.01 -0.04 0.01 20 1 0.03 0.04 -0.01 0.40 -0.01 -0.20 -0.04 0.10 0.04 21 1 -0.02 0.04 -0.04 0.39 -0.01 -0.19 0.08 0.10 -0.06 22 1 0.06 -0.01 -0.63 -0.12 0.00 0.15 -0.01 0.02 0.01 23 1 0.65 -0.07 -0.14 -0.14 0.01 0.13 -0.01 -0.12 0.00 7 8 9 A A A Frequencies -- 260.4547 279.1870 400.9880 Red. masses -- 5.0063 3.8861 3.3562 Frc consts -- 0.2001 0.1785 0.3180 IR Inten -- 0.3379 1.0595 4.4739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.07 0.00 0.07 0.15 -0.01 -0.04 2 6 -0.07 0.06 0.06 0.03 0.02 0.10 -0.14 0.01 0.03 3 6 0.07 0.06 -0.08 0.04 -0.01 0.09 -0.15 -0.01 0.03 4 6 0.04 0.00 -0.03 0.07 -0.01 0.07 0.15 0.00 -0.04 5 6 -0.08 -0.21 -0.02 -0.10 -0.03 -0.05 -0.09 0.00 0.18 6 1 -0.13 -0.28 -0.06 -0.17 0.01 0.00 -0.13 -0.05 0.15 7 6 0.10 -0.21 0.03 -0.09 -0.01 -0.05 -0.09 -0.01 0.18 8 1 0.16 -0.27 0.06 -0.14 -0.06 0.01 -0.14 0.04 0.16 9 1 -0.04 0.05 -0.11 0.05 -0.01 0.09 -0.23 -0.02 0.06 10 1 0.04 0.04 0.08 0.07 0.01 0.11 -0.23 0.02 0.06 11 6 -0.05 0.14 0.06 0.22 0.01 -0.08 -0.04 0.00 -0.10 12 1 -0.28 0.09 0.04 0.41 0.00 -0.04 0.14 0.00 -0.07 13 1 0.00 0.20 0.29 0.15 0.04 -0.28 -0.08 -0.02 -0.28 14 6 0.00 0.14 -0.03 0.23 0.01 -0.09 -0.04 -0.01 -0.10 15 1 0.18 0.08 -0.03 0.46 0.00 -0.06 0.13 -0.01 -0.07 16 1 -0.04 0.21 -0.22 0.15 0.01 -0.34 -0.08 0.02 -0.27 17 8 -0.22 -0.04 0.06 -0.18 0.00 0.01 0.07 -0.01 -0.04 18 8 0.26 -0.03 -0.06 -0.13 -0.01 0.00 0.07 0.01 -0.04 19 6 0.02 0.08 0.00 -0.13 0.01 -0.03 0.04 0.00 0.01 20 1 0.06 -0.02 -0.06 0.08 -0.01 0.06 0.40 -0.02 -0.17 21 1 -0.07 -0.02 0.04 0.08 0.00 0.06 0.39 0.01 -0.16 22 1 0.02 0.30 0.01 -0.14 0.03 -0.08 0.05 0.00 0.07 23 1 0.01 0.01 0.00 -0.08 0.00 -0.03 -0.02 0.00 0.01 10 11 12 A A A Frequencies -- 511.8074 554.7978 596.5054 Red. masses -- 4.0149 5.3272 3.6936 Frc consts -- 0.6196 0.9661 0.7743 IR Inten -- 1.8713 0.1239 5.5453 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.02 -0.07 0.09 0.18 0.19 -0.17 0.03 0.01 2 6 -0.05 0.02 0.05 0.05 0.06 0.17 0.11 0.07 0.00 3 6 0.05 0.02 -0.05 -0.05 0.07 -0.16 -0.10 -0.11 0.00 4 6 -0.25 -0.02 0.06 -0.08 0.19 -0.18 0.12 0.02 -0.15 5 6 0.16 0.00 -0.15 -0.08 -0.03 0.08 0.13 -0.01 -0.14 6 1 0.13 0.02 -0.12 -0.14 -0.01 0.11 0.21 -0.11 -0.24 7 6 -0.17 0.00 0.15 0.08 -0.03 -0.08 -0.16 -0.01 0.19 8 1 -0.13 0.02 0.12 0.14 -0.01 -0.11 -0.33 -0.11 0.32 9 1 -0.03 0.00 0.01 0.10 0.08 0.09 0.00 -0.10 0.02 10 1 0.03 0.00 -0.01 -0.09 0.07 -0.10 0.06 0.07 -0.02 11 6 -0.02 -0.05 0.00 -0.14 -0.19 -0.13 -0.03 -0.05 0.00 12 1 -0.14 -0.07 -0.01 -0.28 -0.15 -0.17 0.01 0.01 -0.02 13 1 0.03 -0.04 0.15 -0.13 -0.12 0.01 -0.09 0.03 -0.11 14 6 0.02 -0.05 0.00 0.14 -0.19 0.12 0.12 -0.02 0.08 15 1 0.13 -0.07 0.01 0.28 -0.15 0.17 -0.06 -0.01 0.06 16 1 -0.03 -0.04 -0.15 0.12 -0.13 -0.01 0.16 -0.04 0.24 17 8 -0.05 0.04 0.07 -0.01 -0.02 -0.03 -0.03 0.03 0.06 18 8 0.05 0.04 -0.07 0.01 -0.02 0.03 0.03 0.03 -0.06 19 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 20 1 -0.51 -0.07 0.15 -0.10 0.03 -0.27 0.33 0.07 -0.21 21 1 0.51 -0.08 -0.15 0.11 0.02 0.28 -0.33 -0.06 0.14 22 1 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 603.1529 721.4499 753.0098 Red. masses -- 5.3235 1.2565 7.5893 Frc consts -- 1.1410 0.3853 2.5354 IR Inten -- 1.9596 23.3311 0.9759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.24 -0.07 0.01 0.00 0.04 0.00 -0.01 2 6 -0.04 0.30 0.00 0.02 -0.05 -0.01 -0.01 0.01 0.00 3 6 0.05 -0.28 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.00 4 6 -0.14 -0.03 -0.17 -0.07 -0.01 0.01 0.04 0.00 -0.01 5 6 -0.12 -0.01 0.17 0.00 -0.03 0.03 0.11 0.04 0.08 6 1 -0.27 0.01 0.23 -0.21 0.06 0.16 -0.06 -0.28 -0.10 7 6 0.02 0.02 0.00 0.01 0.03 0.02 0.10 -0.04 0.08 8 1 -0.02 0.08 -0.03 -0.22 -0.06 0.17 -0.05 0.29 -0.11 9 1 0.06 -0.28 0.01 0.37 0.10 -0.20 -0.16 -0.03 0.07 10 1 0.04 0.29 0.02 0.35 -0.10 -0.19 -0.14 0.03 0.06 11 6 0.16 -0.04 0.14 0.01 -0.01 0.00 -0.01 0.01 -0.01 12 1 -0.09 0.04 0.07 -0.02 -0.03 0.01 -0.04 -0.01 -0.01 13 1 0.15 0.10 0.27 0.02 0.01 0.05 0.00 0.01 0.03 14 6 0.09 0.06 0.10 0.01 0.01 0.00 -0.01 -0.01 -0.01 15 1 -0.05 -0.04 0.04 -0.03 0.03 0.00 -0.04 0.01 -0.01 16 1 0.03 -0.09 0.10 0.02 -0.01 0.05 0.00 -0.01 0.03 17 8 0.01 -0.02 -0.04 0.00 0.03 0.00 0.00 0.43 0.01 18 8 -0.01 -0.02 0.02 0.00 -0.03 0.00 0.00 -0.43 0.00 19 6 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.16 0.00 -0.14 20 1 -0.14 0.21 -0.02 0.43 0.03 -0.19 -0.21 -0.03 0.08 21 1 0.17 -0.21 -0.18 0.45 -0.04 -0.20 -0.21 0.04 0.08 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 -0.11 23 1 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.32 0.00 -0.18 16 17 18 A A A Frequencies -- 812.5611 827.3485 839.4231 Red. masses -- 1.2010 2.1921 2.2966 Frc consts -- 0.4672 0.8841 0.9534 IR Inten -- 6.5137 0.1120 2.4067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.06 -0.04 -0.06 -0.02 0.00 -0.05 2 6 0.01 0.04 0.00 0.04 0.08 -0.01 -0.03 -0.10 -0.04 3 6 0.00 -0.04 0.00 -0.03 0.06 0.02 -0.03 0.09 -0.05 4 6 -0.04 0.00 0.03 -0.04 -0.04 0.07 -0.01 0.01 -0.09 5 6 0.01 0.02 -0.01 -0.07 0.11 -0.05 -0.03 0.02 -0.01 6 1 0.28 -0.15 -0.23 0.09 -0.01 -0.20 -0.01 0.01 -0.04 7 6 -0.02 -0.04 -0.01 0.07 0.11 0.05 0.04 0.03 0.02 8 1 0.36 0.21 -0.32 -0.10 -0.02 0.21 -0.19 -0.13 0.21 9 1 0.10 -0.03 -0.02 0.51 0.13 -0.30 -0.28 0.06 -0.08 10 1 0.08 0.04 -0.01 -0.43 0.15 0.28 -0.19 -0.09 -0.13 11 6 -0.04 -0.03 0.03 -0.06 -0.03 0.00 0.07 0.14 0.14 12 1 0.25 0.18 0.01 0.10 -0.02 0.02 0.28 0.37 0.08 13 1 -0.08 -0.18 -0.28 -0.10 -0.04 -0.15 0.09 -0.13 -0.11 14 6 -0.03 0.02 0.04 0.04 -0.01 0.00 0.03 -0.14 0.13 15 1 0.23 -0.18 0.00 -0.05 -0.05 -0.03 0.33 -0.40 0.07 16 1 -0.06 0.19 -0.25 0.07 0.01 0.08 0.02 0.13 -0.21 17 8 0.01 0.01 0.00 -0.07 -0.07 -0.04 0.00 0.00 0.00 18 8 0.01 -0.01 0.00 0.07 -0.08 0.04 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 20 1 0.26 0.08 -0.05 0.17 -0.02 -0.01 -0.15 -0.05 -0.08 21 1 0.23 -0.08 -0.05 -0.23 -0.02 0.05 -0.01 0.01 -0.07 22 1 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 23 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 842.6395 850.3461 886.7133 Red. masses -- 1.8305 1.3364 2.2449 Frc consts -- 0.7658 0.5694 1.0400 IR Inten -- 25.6244 4.0692 19.6921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.09 0.05 0.00 -0.04 -0.04 0.02 0.02 2 6 -0.02 -0.01 -0.03 0.03 0.03 0.00 0.00 -0.05 0.00 3 6 -0.04 0.07 0.00 0.03 -0.02 0.01 0.01 -0.05 0.00 4 6 -0.03 -0.01 0.06 0.03 -0.01 0.00 0.05 0.02 -0.03 5 6 0.09 -0.07 0.04 0.05 -0.06 0.03 0.05 0.10 -0.05 6 1 -0.21 0.14 0.30 -0.33 0.21 0.34 -0.34 0.40 0.28 7 6 -0.10 -0.07 -0.04 -0.02 -0.02 -0.02 -0.05 0.11 0.06 8 1 0.32 0.24 -0.40 -0.18 -0.12 0.10 0.26 0.37 -0.21 9 1 0.02 0.08 -0.11 0.29 0.01 -0.10 -0.23 -0.08 0.15 10 1 -0.35 0.03 0.09 0.18 0.01 -0.05 0.29 -0.09 -0.17 11 6 -0.01 0.05 0.01 -0.09 -0.04 0.00 0.00 0.01 -0.02 12 1 0.04 0.01 0.04 0.18 0.17 -0.03 -0.03 0.03 -0.03 13 1 -0.06 0.13 -0.05 -0.10 -0.22 -0.27 0.01 0.00 0.02 14 6 0.12 -0.07 0.04 -0.05 0.03 0.02 -0.01 0.01 0.02 15 1 -0.11 0.03 0.04 0.13 -0.15 -0.03 0.05 0.01 0.02 16 1 0.17 -0.11 0.26 -0.02 0.24 -0.16 -0.02 0.05 -0.04 17 8 -0.01 0.01 0.00 0.01 0.02 0.01 -0.11 -0.07 -0.07 18 8 0.01 0.01 0.00 -0.01 0.01 0.00 0.11 -0.07 0.07 19 6 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 20 1 0.30 0.05 -0.05 -0.19 0.02 0.12 -0.17 0.02 0.07 21 1 -0.17 0.09 -0.08 -0.36 0.04 0.12 0.10 0.02 -0.05 22 1 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.15 0.00 23 1 0.00 0.07 0.00 0.00 0.02 0.00 0.00 0.12 0.00 22 23 24 A A A Frequencies -- 923.6956 958.9771 962.2774 Red. masses -- 2.1712 2.5287 1.3621 Frc consts -- 1.0915 1.3701 0.7431 IR Inten -- 0.4114 34.8092 2.6547 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.07 0.01 0.00 0.04 0.02 0.00 2 6 0.09 0.13 0.02 -0.02 -0.01 0.01 -0.07 -0.02 0.01 3 6 -0.09 0.13 -0.02 -0.03 -0.01 0.00 -0.07 -0.01 0.01 4 6 -0.02 -0.04 -0.05 -0.05 0.00 0.00 0.04 -0.01 -0.02 5 6 0.04 -0.01 0.01 -0.03 -0.02 -0.02 0.01 -0.04 0.04 6 1 -0.05 0.09 0.11 -0.31 -0.23 -0.09 0.19 -0.26 -0.17 7 6 -0.04 -0.01 -0.01 0.03 0.01 0.05 0.00 0.05 0.04 8 1 0.03 0.09 -0.10 0.39 -0.04 -0.02 0.04 0.31 -0.17 9 1 -0.24 0.12 -0.07 0.06 0.01 -0.08 0.42 0.07 -0.33 10 1 0.27 0.11 0.06 0.22 -0.05 -0.15 0.35 -0.09 -0.32 11 6 0.09 -0.04 0.10 0.03 0.01 0.01 0.03 0.03 0.01 12 1 0.24 -0.24 0.20 -0.01 -0.03 0.02 -0.01 -0.02 0.03 13 1 0.14 -0.20 0.09 0.03 0.05 0.06 -0.01 0.15 0.03 14 6 -0.09 -0.04 -0.10 -0.02 0.00 0.00 0.01 -0.02 0.01 15 1 -0.24 -0.24 -0.20 0.01 0.00 0.01 0.01 0.04 0.04 16 1 -0.14 -0.19 -0.09 -0.04 -0.05 -0.04 -0.03 -0.13 0.00 17 8 -0.01 -0.02 0.00 -0.03 0.12 -0.03 -0.01 -0.04 -0.01 18 8 0.01 -0.02 0.00 0.03 0.13 0.02 -0.02 -0.01 -0.02 19 6 0.00 0.03 0.00 0.00 -0.27 -0.01 0.00 0.06 0.00 20 1 0.09 -0.23 -0.23 0.27 0.01 -0.14 -0.28 -0.07 0.09 21 1 -0.11 -0.23 0.23 -0.43 0.07 0.19 -0.18 0.08 0.07 22 1 0.00 0.08 0.00 0.00 -0.36 0.00 0.01 0.07 0.01 23 1 0.00 0.04 0.00 -0.01 -0.17 -0.01 -0.01 0.03 0.00 25 26 27 A A A Frequencies -- 964.1762 1011.3901 1020.0426 Red. masses -- 1.8050 4.3584 1.8175 Frc consts -- 0.9887 2.6267 1.1142 IR Inten -- 20.9259 16.3395 6.6839 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.02 -0.02 -0.03 -0.07 -0.01 -0.05 -0.09 2 6 -0.01 -0.09 0.00 0.03 -0.03 0.02 -0.06 0.09 0.02 3 6 0.02 -0.09 0.00 0.06 0.07 0.01 0.06 0.08 -0.02 4 6 -0.12 0.04 -0.02 -0.02 0.01 -0.03 0.01 -0.06 0.10 5 6 0.01 0.02 -0.01 0.18 -0.07 0.16 -0.05 0.02 0.00 6 1 0.12 0.11 0.02 0.15 -0.29 0.03 0.09 -0.06 -0.11 7 6 -0.01 0.01 0.00 0.20 0.08 0.14 0.02 0.03 -0.01 8 1 -0.13 0.05 0.01 0.06 0.25 0.09 -0.12 -0.01 0.06 9 1 -0.07 -0.11 0.13 -0.25 0.02 0.31 -0.50 0.00 0.20 10 1 -0.02 -0.09 -0.05 -0.03 -0.02 0.21 0.58 0.00 -0.30 11 6 0.05 0.03 0.00 -0.04 -0.07 -0.01 -0.06 -0.03 -0.06 12 1 -0.09 0.06 -0.03 0.04 -0.03 -0.01 -0.05 0.00 -0.07 13 1 0.07 0.05 0.10 0.03 -0.23 0.01 -0.05 -0.03 -0.04 14 6 -0.06 0.04 -0.01 0.00 0.05 0.01 0.06 -0.05 0.06 15 1 0.09 0.06 0.02 0.04 0.04 0.02 0.05 -0.02 0.07 16 1 -0.07 0.08 -0.09 0.07 0.20 0.06 0.04 -0.08 0.02 17 8 0.01 -0.05 0.01 -0.04 -0.13 -0.02 0.01 0.00 0.00 18 8 -0.01 -0.05 -0.01 -0.05 0.13 -0.02 -0.01 -0.03 -0.01 19 6 0.00 0.09 0.00 -0.24 0.01 -0.20 0.03 0.02 0.02 20 1 0.58 0.12 -0.28 0.07 0.01 -0.06 0.25 0.02 0.05 21 1 -0.50 0.11 0.25 -0.05 0.00 -0.08 -0.27 0.04 -0.03 22 1 0.00 0.13 0.00 -0.24 0.01 -0.20 0.03 0.02 0.02 23 1 0.00 0.06 0.00 -0.24 0.00 -0.20 0.03 0.00 0.02 28 29 30 A A A Frequencies -- 1023.4949 1053.7223 1064.7335 Red. masses -- 2.6972 1.9966 2.0590 Frc consts -- 1.6647 1.3062 1.3753 IR Inten -- 12.3540 5.2504 59.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.12 0.04 0.02 0.06 0.01 -0.04 -0.02 2 6 0.03 0.13 -0.04 -0.08 -0.04 0.04 -0.09 -0.02 0.01 3 6 0.03 -0.13 -0.04 0.09 -0.04 -0.04 -0.06 0.02 0.00 4 6 0.01 -0.08 0.12 -0.04 0.01 -0.05 0.01 0.04 -0.02 5 6 0.05 0.03 0.02 -0.02 0.00 -0.01 -0.03 0.12 -0.01 6 1 0.03 0.18 0.14 -0.03 -0.07 -0.05 0.31 0.45 0.11 7 6 0.05 -0.03 0.02 0.02 0.02 0.01 -0.02 -0.11 -0.01 8 1 0.03 -0.17 0.13 -0.03 0.04 0.01 0.30 -0.45 0.11 9 1 -0.11 -0.14 -0.35 -0.12 -0.07 0.11 0.16 0.05 -0.06 10 1 -0.09 0.14 -0.36 0.09 -0.06 -0.10 0.26 -0.08 -0.12 11 6 -0.03 0.15 -0.04 -0.10 0.02 0.14 0.01 -0.04 0.04 12 1 -0.16 0.30 -0.12 0.39 0.14 0.17 0.13 -0.15 0.10 13 1 -0.05 0.19 -0.05 -0.22 -0.05 -0.40 -0.07 0.10 -0.06 14 6 -0.03 -0.15 -0.05 0.09 0.01 -0.14 0.04 0.04 0.02 15 1 -0.19 -0.29 -0.13 -0.40 0.13 -0.17 0.05 0.18 0.08 16 1 -0.04 -0.19 -0.04 0.24 -0.04 0.39 -0.01 -0.11 0.02 17 8 0.01 -0.03 0.01 -0.01 0.00 0.00 0.07 -0.01 0.04 18 8 0.01 0.03 0.01 -0.01 -0.01 -0.01 0.07 0.01 0.04 19 6 -0.10 0.00 -0.07 0.02 0.00 0.01 -0.13 0.01 -0.10 20 1 0.14 -0.04 0.10 -0.05 0.00 -0.06 -0.06 0.05 0.01 21 1 0.13 0.04 0.11 0.05 0.01 0.06 -0.08 -0.05 0.02 22 1 -0.10 0.00 -0.09 0.02 -0.02 0.02 -0.13 0.00 -0.11 23 1 -0.07 0.00 -0.07 0.01 -0.01 0.01 -0.07 0.00 -0.09 31 32 33 A A A Frequencies -- 1114.3825 1116.8400 1157.9775 Red. masses -- 2.8205 1.7380 1.4783 Frc consts -- 2.0637 1.2773 1.1680 IR Inten -- 2.7497 0.4207 6.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.09 -0.06 0.00 0.00 0.00 2 6 -0.02 0.00 -0.02 0.03 -0.01 0.07 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.04 0.01 0.07 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 0.09 -0.06 0.00 0.00 0.00 5 6 0.12 0.01 0.18 0.01 0.00 0.01 0.01 0.00 0.01 6 1 0.59 -0.18 -0.10 0.07 -0.03 -0.03 0.00 -0.01 0.01 7 6 -0.12 0.01 -0.19 -0.01 0.00 -0.02 0.01 0.00 0.01 8 1 -0.57 -0.17 0.09 -0.04 0.00 -0.01 0.01 0.01 0.01 9 1 -0.02 -0.01 0.02 0.23 0.03 0.29 0.00 0.00 0.00 10 1 -0.04 0.00 -0.11 0.24 -0.04 0.28 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 -0.03 0.11 -0.04 0.00 0.00 0.00 12 1 0.01 0.01 0.00 -0.09 0.15 -0.05 0.01 -0.01 0.01 13 1 0.01 -0.04 -0.02 -0.09 0.25 -0.07 -0.01 0.02 -0.01 14 6 0.01 0.02 0.00 -0.04 -0.11 -0.04 0.00 0.00 0.00 15 1 0.03 0.07 0.02 -0.09 -0.14 -0.06 0.01 0.01 0.01 16 1 0.01 0.01 0.03 -0.10 -0.25 -0.07 -0.01 -0.01 -0.01 17 8 -0.10 0.04 -0.09 -0.01 0.00 0.00 0.02 0.01 -0.05 18 8 0.10 0.03 0.08 0.01 0.00 0.01 0.02 -0.01 -0.05 19 6 0.01 -0.12 0.01 0.00 -0.01 0.00 -0.11 0.00 0.15 20 1 -0.01 -0.09 -0.05 0.03 0.44 0.15 0.00 0.01 0.00 21 1 0.00 0.02 0.01 0.02 -0.44 0.14 0.00 -0.01 0.00 22 1 0.00 0.17 0.00 0.00 0.02 0.01 -0.33 0.00 -0.60 23 1 0.01 0.17 0.01 -0.01 0.02 0.00 0.66 0.00 0.23 34 35 36 A A A Frequencies -- 1171.1179 1181.8230 1204.8198 Red. masses -- 1.2246 1.0907 1.0503 Frc consts -- 0.9896 0.8975 0.8982 IR Inten -- 0.0239 31.9677 0.6264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 0.00 -0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.07 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.03 -0.04 -0.07 0.00 0.00 -0.02 0.00 0.00 0.00 4 6 0.01 0.04 0.03 0.00 0.02 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.03 0.00 0.01 0.01 0.00 -0.01 6 1 0.05 -0.02 -0.02 -0.04 0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.03 0.00 0.01 0.00 -0.01 0.01 8 1 -0.04 -0.02 0.02 -0.03 -0.01 0.03 0.02 -0.02 0.01 9 1 -0.24 -0.05 -0.48 -0.22 -0.01 -0.33 0.00 0.00 -0.01 10 1 0.24 -0.06 0.49 -0.21 0.02 -0.31 0.01 0.00 0.01 11 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 12 1 0.04 -0.06 0.04 0.13 -0.27 0.12 0.00 0.00 0.00 13 1 0.03 -0.11 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 15 1 -0.04 -0.06 -0.04 0.14 0.26 0.13 0.00 0.00 0.00 16 1 -0.04 -0.11 -0.02 -0.02 0.01 -0.02 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.03 0.00 -0.01 0.02 0.01 -0.03 18 8 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.01 0.02 19 6 0.00 0.00 0.00 0.03 0.00 0.01 0.00 -0.02 0.00 20 1 0.05 0.33 0.21 0.06 0.42 0.25 0.00 0.00 0.00 21 1 -0.04 0.36 -0.22 0.05 -0.41 0.24 0.00 0.01 -0.01 22 1 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 0.70 0.01 23 1 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 -0.71 0.00 37 38 39 A A A Frequencies -- 1209.9871 1234.7742 1289.2692 Red. masses -- 2.5123 1.1402 1.1014 Frc consts -- 2.1671 1.0242 1.0786 IR Inten -- 333.2857 0.2607 3.1678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 2 6 0.00 0.00 0.01 0.04 0.01 -0.03 0.03 0.00 0.00 3 6 0.00 0.00 0.01 0.04 -0.01 -0.02 -0.02 0.00 0.02 4 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 5 6 -0.09 -0.06 -0.07 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 6 1 -0.35 -0.34 -0.19 -0.17 -0.09 -0.02 0.06 0.08 0.04 7 6 -0.09 0.06 -0.07 0.00 0.01 -0.01 0.01 -0.01 0.01 8 1 -0.38 0.35 -0.19 -0.16 0.10 -0.02 -0.02 0.06 -0.03 9 1 -0.10 0.00 -0.13 -0.03 -0.03 0.09 0.04 0.01 0.01 10 1 -0.10 0.00 -0.13 -0.04 0.03 0.08 -0.03 0.01 -0.02 11 6 0.00 0.01 -0.02 -0.03 0.01 0.03 -0.04 0.02 0.03 12 1 -0.02 0.01 -0.02 0.17 -0.26 0.16 -0.07 0.39 -0.11 13 1 0.12 -0.23 0.10 -0.25 0.42 -0.26 0.17 -0.50 0.14 14 6 0.00 -0.01 -0.02 -0.03 -0.01 0.03 0.03 -0.01 -0.04 15 1 -0.02 0.01 -0.02 0.17 0.24 0.16 0.12 0.46 0.16 16 1 0.12 0.21 0.10 -0.26 -0.39 -0.26 -0.16 -0.46 -0.13 17 8 0.14 -0.02 0.10 0.02 -0.01 0.02 0.00 0.01 0.00 18 8 0.14 0.02 0.10 0.02 0.01 0.02 0.00 0.00 0.00 19 6 -0.13 0.00 -0.07 -0.02 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 0.16 0.10 -0.01 -0.16 -0.09 0.00 -0.05 -0.03 21 1 0.01 -0.15 0.10 -0.01 0.16 -0.09 -0.01 -0.01 0.00 22 1 -0.13 0.05 -0.10 -0.02 0.00 -0.01 0.00 -0.04 0.00 23 1 0.03 -0.04 -0.04 -0.02 0.00 -0.01 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1305.3611 1309.1982 1366.7548 Red. masses -- 1.9142 1.2518 1.3218 Frc consts -- 1.9217 1.2642 1.4548 IR Inten -- 10.3149 1.0009 0.7246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.06 0.00 0.01 -0.01 0.01 -0.04 0.02 2 6 0.06 0.02 0.10 0.00 0.00 0.01 0.01 -0.01 0.03 3 6 0.07 -0.02 0.09 0.01 0.00 0.01 -0.01 -0.01 -0.03 4 6 -0.02 -0.06 -0.06 0.00 0.00 -0.01 -0.01 -0.03 -0.03 5 6 -0.02 -0.01 0.01 -0.06 -0.06 -0.04 0.00 0.00 0.00 6 1 0.15 0.02 -0.01 0.43 0.46 0.19 0.01 0.00 0.00 7 6 -0.04 0.03 0.00 0.05 -0.05 0.04 0.00 0.00 0.00 8 1 0.27 -0.18 0.05 -0.38 0.44 -0.17 -0.01 0.00 0.00 9 1 0.00 -0.02 -0.07 0.00 0.00 -0.02 0.16 -0.01 0.28 10 1 0.01 0.02 -0.08 0.00 0.00 0.01 -0.16 0.00 -0.28 11 6 -0.05 0.11 -0.05 0.00 0.01 -0.01 -0.05 0.08 -0.04 12 1 0.22 -0.44 0.21 0.03 -0.12 0.04 0.18 -0.35 0.16 13 1 0.11 -0.20 0.11 -0.02 0.05 -0.01 0.14 -0.30 0.13 14 6 -0.07 -0.11 -0.04 -0.01 -0.01 0.00 0.05 0.08 0.04 15 1 0.20 0.32 0.18 0.01 -0.05 -0.01 -0.19 -0.35 -0.16 16 1 0.16 0.33 0.15 0.04 0.10 0.04 -0.14 -0.29 -0.14 17 8 0.00 0.01 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 18 8 0.00 -0.02 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.04 -0.16 -0.12 -0.01 -0.03 -0.02 0.03 0.23 0.14 21 1 -0.03 0.16 -0.13 0.00 0.00 0.00 -0.02 0.24 -0.13 22 1 0.00 0.05 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 23 1 0.01 0.04 0.00 0.00 -0.25 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1396.7180 1422.6012 1465.3142 Red. masses -- 1.6001 2.2817 1.3532 Frc consts -- 1.8391 2.7207 1.7119 IR Inten -- 3.0155 66.6018 6.5134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.01 0.00 -0.05 0.02 0.00 0.00 -0.01 2 6 0.06 0.03 0.09 -0.04 0.04 -0.03 0.00 -0.01 0.01 3 6 -0.06 0.04 -0.09 -0.04 -0.03 -0.02 0.01 0.00 0.02 4 6 0.00 -0.06 -0.01 0.00 0.04 0.02 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.07 0.20 0.00 0.05 0.04 0.03 6 1 0.01 0.01 0.00 -0.45 -0.21 -0.17 -0.11 -0.14 -0.05 7 6 0.00 0.00 0.00 0.07 -0.20 0.00 -0.05 0.03 -0.03 8 1 -0.01 0.01 0.00 -0.44 0.21 -0.17 0.10 -0.14 0.03 9 1 0.16 0.05 0.34 0.19 -0.02 0.10 -0.04 0.00 -0.05 10 1 -0.16 0.05 -0.35 0.20 0.01 0.10 -0.01 -0.01 -0.04 11 6 0.07 -0.05 0.06 0.00 0.06 -0.01 0.00 0.00 0.00 12 1 -0.10 0.23 -0.07 0.06 -0.18 0.09 0.00 0.02 -0.01 13 1 -0.07 0.20 -0.09 0.12 -0.21 0.08 0.00 0.01 0.01 14 6 -0.07 -0.05 -0.06 0.00 -0.06 -0.01 0.00 0.01 0.00 15 1 0.10 0.23 0.07 0.06 0.18 0.09 -0.03 -0.02 -0.02 16 1 0.07 0.19 0.09 0.12 0.21 0.08 -0.02 -0.03 -0.02 17 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 -0.03 18 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 0.03 19 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.12 0.00 20 1 0.05 0.37 0.25 0.01 -0.06 -0.05 -0.01 -0.02 -0.02 21 1 -0.04 0.38 -0.25 0.01 0.07 -0.06 0.00 0.00 -0.01 22 1 0.00 -0.03 0.00 0.01 -0.02 -0.01 0.00 -0.64 -0.01 23 1 0.00 -0.04 0.00 -0.01 -0.02 0.01 0.00 -0.70 -0.01 46 47 48 A A A Frequencies -- 1468.5898 1516.1805 1536.7446 Red. masses -- 1.9522 1.1551 1.2525 Frc consts -- 2.4807 1.5645 1.7427 IR Inten -- 21.1087 1.0726 3.2263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.06 -0.01 0.02 -0.04 0.00 0.08 -0.02 2 6 0.06 -0.03 0.15 0.01 -0.01 0.03 0.00 -0.02 0.00 3 6 0.06 0.03 0.14 -0.01 -0.01 -0.03 0.00 0.02 0.00 4 6 -0.02 0.04 -0.06 0.01 0.02 0.04 0.00 -0.08 -0.02 5 6 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 1 -0.07 -0.05 -0.09 -0.02 -0.01 0.00 -0.04 -0.02 -0.03 7 6 0.02 -0.09 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 8 1 -0.11 0.09 -0.10 0.01 -0.01 0.00 -0.05 0.02 -0.03 9 1 -0.23 0.03 -0.46 0.03 -0.01 0.05 0.00 0.01 0.05 10 1 -0.23 -0.02 -0.47 -0.02 -0.01 -0.05 0.00 -0.01 0.05 11 6 0.00 -0.05 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.03 12 1 -0.14 0.19 -0.13 -0.43 -0.22 0.03 0.44 0.22 -0.02 13 1 -0.10 0.15 -0.07 -0.02 -0.23 -0.42 0.02 0.25 0.42 14 6 0.00 0.06 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.03 15 1 -0.14 -0.19 -0.13 0.44 -0.23 -0.04 0.43 -0.22 -0.04 16 1 -0.10 -0.14 -0.07 0.03 -0.25 0.43 0.02 -0.25 0.40 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.14 -0.18 -0.01 -0.10 -0.03 0.01 0.07 0.08 21 1 -0.05 0.13 -0.17 0.00 -0.10 0.03 0.01 -0.07 0.08 22 1 0.01 0.09 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.01 0.10 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1561.0814 1564.8085 1582.4695 Red. masses -- 2.7892 2.8693 1.0984 Frc consts -- 4.0047 4.1395 1.6207 IR Inten -- 1.6936 1.2239 11.6554 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.15 0.19 0.01 0.23 -0.02 0.00 0.01 0.00 2 6 -0.06 0.08 -0.17 -0.01 -0.06 -0.01 0.00 0.00 0.00 3 6 0.06 0.05 0.16 0.02 0.09 0.06 0.00 0.00 0.00 4 6 -0.05 -0.04 -0.16 -0.02 -0.27 -0.10 0.00 -0.01 0.00 5 6 0.01 -0.02 -0.01 0.00 0.08 0.01 -0.01 0.00 0.00 6 1 -0.02 0.03 0.04 -0.03 -0.03 -0.07 0.00 0.00 -0.01 7 6 -0.01 0.02 0.00 -0.01 -0.08 0.01 -0.01 0.00 0.00 8 1 0.03 0.01 0.00 -0.02 0.04 -0.08 0.00 0.00 -0.01 9 1 -0.14 0.06 -0.26 0.00 0.10 0.11 0.00 0.00 0.00 10 1 0.12 0.09 0.18 0.06 -0.06 0.21 0.00 0.00 0.00 11 6 -0.01 0.00 -0.02 0.03 -0.01 0.02 0.00 0.00 0.00 12 1 -0.21 -0.01 -0.06 -0.41 -0.08 -0.04 -0.01 0.00 0.00 13 1 -0.02 -0.07 -0.14 -0.06 -0.10 -0.36 0.00 0.00 -0.01 14 6 0.00 0.00 0.01 0.03 0.01 0.03 0.00 0.00 0.00 15 1 0.37 -0.06 0.06 -0.28 0.07 -0.01 -0.01 0.00 0.00 16 1 0.05 -0.12 0.27 -0.05 0.07 -0.27 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.06 20 1 0.00 0.36 0.06 0.03 0.32 0.28 0.00 0.01 0.00 21 1 0.00 0.46 -0.17 0.03 -0.14 0.22 0.00 -0.01 0.00 22 1 0.00 0.00 -0.01 0.01 0.00 0.04 -0.17 0.01 -0.68 23 1 -0.01 0.01 0.00 0.04 0.00 0.00 -0.70 0.00 -0.05 52 53 54 A A A Frequencies -- 3019.0012 3024.3761 3034.5542 Red. masses -- 1.0610 1.0550 1.0609 Frc consts -- 5.6976 5.6856 5.7557 IR Inten -- 36.6885 174.6327 60.9509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 10 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 11 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.04 -0.03 -0.01 12 1 -0.08 0.14 0.39 -0.01 0.01 0.03 -0.07 0.12 0.33 13 1 0.56 0.19 -0.18 0.04 0.01 -0.01 0.49 0.16 -0.16 14 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.03 15 1 0.07 0.13 -0.35 -0.01 -0.02 0.05 -0.10 -0.19 0.50 16 1 -0.48 0.17 0.17 0.05 -0.02 -0.02 0.47 -0.16 -0.17 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.06 0.00 -0.02 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.78 0.00 -0.25 -0.08 0.00 0.02 23 1 0.00 0.00 0.01 -0.08 -0.01 0.55 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3038.3249 3062.7899 3065.9922 Red. masses -- 1.1032 1.1040 1.1156 Frc consts -- 6.0003 6.1016 6.1788 IR Inten -- 4.2249 46.7501 51.5667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.06 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.10 0.22 0.60 -0.08 0.18 0.48 0.00 -0.01 -0.02 13 1 -0.32 -0.12 0.08 -0.39 -0.14 0.11 0.02 0.01 0.00 14 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.07 0.18 -0.45 -0.08 -0.20 0.51 0.00 0.01 -0.02 16 1 0.40 -0.15 -0.12 -0.44 0.16 0.13 0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.08 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.03 0.00 -0.01 0.53 0.00 -0.14 23 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.08 0.01 -0.83 58 59 60 A A A Frequencies -- 3158.3289 3162.5559 3177.1299 Red. masses -- 1.0855 1.0879 1.0905 Frc consts -- 6.3794 6.4107 6.4856 IR Inten -- 15.6068 3.4870 35.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.00 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.03 0.00 3 6 0.00 -0.04 0.00 0.01 -0.06 0.00 0.00 -0.04 0.00 4 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.02 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.05 0.43 0.02 -0.08 0.74 0.03 -0.05 0.43 0.02 10 1 0.09 0.72 -0.02 -0.07 -0.54 0.02 0.04 0.33 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.18 0.27 0.12 -0.18 0.27 -0.20 0.30 -0.47 21 1 -0.14 -0.20 -0.32 0.04 0.06 0.09 0.21 0.29 0.46 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3193.2757 3206.7954 3226.0762 Red. masses -- 1.0972 1.0897 1.0989 Frc consts -- 6.5920 6.6025 6.7381 IR Inten -- 26.6824 2.9173 11.9360 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.06 -0.01 0.03 -0.04 6 1 0.00 0.00 -0.01 0.20 -0.48 0.65 0.13 -0.32 0.42 7 6 0.00 0.00 0.00 0.01 0.03 0.04 -0.02 -0.05 -0.06 8 1 0.00 0.00 0.00 -0.14 -0.30 -0.43 0.21 0.48 0.65 9 1 -0.03 0.23 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.03 -0.22 0.01 0.00 -0.02 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.22 0.33 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.25 -0.35 -0.55 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 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 932.379351796.200481923.39522 X 0.99953 -0.00011 0.03081 Y 0.00018 1.00000 -0.00225 Z -0.03081 0.00225 0.99952 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09290 0.04822 0.04503 Rotational constants (GHZ): 1.93563 1.00475 0.93831 1 imaginary frequencies ignored. Zero-point vibrational energy 507170.5 (Joules/Mol) 121.21665 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.58 112.07 113.92 213.99 237.46 (Kelvin) 374.74 401.69 576.93 736.38 798.23 858.24 867.80 1038.00 1083.41 1169.09 1190.37 1207.74 1212.37 1223.46 1275.78 1328.99 1379.75 1384.50 1387.23 1455.16 1467.61 1472.58 1516.07 1531.91 1603.35 1606.88 1666.07 1684.98 1700.38 1733.46 1740.90 1776.56 1854.97 1878.12 1883.64 1966.45 2009.56 2046.80 2108.26 2112.97 2181.44 2211.03 2246.05 2251.41 2276.82 4343.66 4351.40 4366.04 4371.47 4406.67 4411.27 4544.13 4550.21 4571.18 4594.41 4613.86 4641.60 Zero-point correction= 0.193171 (Hartree/Particle) Thermal correction to Energy= 0.202775 Thermal correction to Enthalpy= 0.203720 Thermal correction to Gibbs Free Energy= 0.157381 Sum of electronic and zero-point Energies= -500.299287 Sum of electronic and thermal Energies= -500.289682 Sum of electronic and thermal Enthalpies= -500.288738 Sum of electronic and thermal Free Energies= -500.335077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.244 36.494 97.529 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.556 Vibrational 125.466 30.532 27.005 Vibration 1 0.596 1.977 4.720 Vibration 2 0.599 1.964 3.943 Vibration 3 0.600 1.963 3.911 Vibration 4 0.618 1.904 2.688 Vibration 5 0.623 1.885 2.491 Vibration 6 0.669 1.745 1.659 Vibration 7 0.680 1.712 1.539 Vibration 8 0.767 1.468 0.959 Vibration 9 0.867 1.224 0.629 Vibration 10 0.910 1.129 0.534 Vibration 11 0.954 1.039 0.456 Vibration 12 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.407461D-72 -72.389914 -166.683937 Total V=0 0.290001D+17 16.462400 37.906077 Vib (Bot) 0.860305D-86 -86.065348 -198.172787 Vib (Bot) 1 0.393443D+01 0.594882 1.369767 Vib (Bot) 2 0.264489D+01 0.422408 0.972631 Vib (Bot) 3 0.260131D+01 0.415192 0.956015 Vib (Bot) 4 0.136382D+01 0.134758 0.310293 Vib (Bot) 5 0.122300D+01 0.087427 0.201309 Vib (Bot) 6 0.745574D+00 -0.127509 -0.293601 Vib (Bot) 7 0.688944D+00 -0.161816 -0.372595 Vib (Bot) 8 0.444171D+00 -0.352449 -0.811545 Vib (Bot) 9 0.317743D+00 -0.497925 -1.146514 Vib (Bot) 10 0.281560D+00 -0.550429 -1.267409 Vib (Bot) 11 0.251224D+00 -0.599940 -1.381412 Vib (Bot) 12 0.246762D+00 -0.607721 -1.399330 Vib (V=0) 0.612303D+03 2.786966 6.417227 Vib (V=0) 1 0.446608D+01 0.649926 1.496510 Vib (V=0) 2 0.319174D+01 0.504028 1.160566 Vib (V=0) 3 0.314893D+01 0.498162 1.147061 Vib (V=0) 4 0.195259D+01 0.290611 0.669157 Vib (V=0) 5 0.182126D+01 0.260373 0.599530 Vib (V=0) 6 0.139771D+01 0.145417 0.334834 Vib (V=0) 7 0.135126D+01 0.130739 0.301038 Vib (V=0) 8 0.116880D+01 0.067739 0.155974 Vib (V=0) 9 0.109242D+01 0.038389 0.088395 Vib (V=0) 10 0.107383D+01 0.030934 0.071228 Vib (V=0) 11 0.105957D+01 0.025128 0.057859 Vib (V=0) 12 0.105758D+01 0.024312 0.055980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.642472D+06 5.807854 13.373079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015545 0.000011267 0.000002228 2 6 0.010850258 0.004073466 0.008069771 3 6 0.011022451 -0.004210290 0.007945419 4 6 -0.000008098 -0.000002163 -0.000008193 5 6 -0.010867555 -0.004075707 -0.008086270 6 1 -0.000001582 0.000002412 0.000004384 7 6 -0.010993523 0.004198975 -0.007924833 8 1 -0.000010947 0.000003673 -0.000010967 9 1 -0.000002390 0.000001084 -0.000000059 10 1 -0.000003596 -0.000003420 -0.000006072 11 6 -0.000005421 -0.000004692 0.000001842 12 1 -0.000000763 0.000000770 -0.000001778 13 1 0.000002528 0.000001371 -0.000001775 14 6 -0.000008632 0.000001196 0.000004521 15 1 0.000010504 0.000000340 -0.000001337 16 1 0.000001469 -0.000001599 0.000001325 17 8 -0.000002008 0.000000075 0.000003277 18 8 0.000018576 -0.000007794 0.000013186 19 6 -0.000011985 0.000015048 -0.000001155 20 1 0.000001134 0.000002346 0.000001576 21 1 -0.000008672 -0.000004282 -0.000001888 22 1 -0.000000129 0.000000188 -0.000001449 23 1 0.000002837 -0.000002264 -0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.011022451 RMS 0.003411808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013585083 RMS 0.001321232 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00058 0.00077 0.00276 0.00526 0.01013 Eigenvalues --- 0.01137 0.01189 0.01435 0.01581 0.01836 Eigenvalues --- 0.02001 0.02210 0.02268 0.02784 0.03074 Eigenvalues --- 0.03558 0.03649 0.04042 0.04257 0.04380 Eigenvalues --- 0.04785 0.05258 0.05418 0.05942 0.06357 Eigenvalues --- 0.07294 0.08074 0.08532 0.09028 0.09794 Eigenvalues --- 0.10449 0.11516 0.11586 0.11627 0.12057 Eigenvalues --- 0.13010 0.15766 0.16850 0.20990 0.23772 Eigenvalues --- 0.25967 0.26627 0.28125 0.28741 0.30172 Eigenvalues --- 0.30748 0.32093 0.32157 0.32445 0.32824 Eigenvalues --- 0.33316 0.33368 0.34663 0.35347 0.35495 Eigenvalues --- 0.35654 0.36496 0.37959 0.39118 0.41278 Eigenvalues --- 0.434451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 67.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00121004 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65741 -0.00042 0.00000 0.00007 0.00007 2.65747 R2 2.63008 -0.00071 0.00000 -0.00005 -0.00005 2.63003 R3 2.05511 0.00000 0.00000 0.00000 0.00000 2.05512 R4 4.15739 -0.00858 0.00000 0.00000 0.00000 4.15739 R5 4.74907 -0.00320 0.00000 -0.00059 -0.00059 4.74848 R6 2.05797 0.00068 0.00000 0.00001 0.00001 2.05798 R7 2.86986 0.00041 0.00000 0.00004 0.00004 2.86990 R8 2.65399 -0.00024 0.00000 0.00006 0.00006 2.65405 R9 4.23609 -0.01359 0.00000 0.00000 0.00000 4.23609 R10 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R11 2.86797 -0.00017 0.00000 0.00006 0.00006 2.86803 R12 2.05543 0.00000 0.00000 0.00001 0.00001 2.05544 R13 2.04913 0.00124 0.00000 0.00001 0.00001 2.04913 R14 2.66776 0.00082 0.00000 0.00007 0.00007 2.66783 R15 2.62998 -0.00017 0.00000 -0.00002 -0.00002 2.62996 R16 5.02411 -0.00155 0.00000 -0.00071 -0.00071 5.02340 R17 4.51721 -0.00109 0.00000 -0.00340 -0.00340 4.51381 R18 2.04803 0.00000 0.00000 -0.00005 -0.00005 2.04799 R19 2.62424 0.00001 0.00000 0.00004 0.00004 2.62428 R20 2.07518 0.00000 0.00000 -0.00003 -0.00003 2.07516 R21 2.07609 0.00000 0.00000 0.00000 0.00000 2.07608 R22 2.94406 -0.00039 0.00000 0.00001 0.00001 2.94407 R23 2.07514 -0.00029 0.00000 0.00002 0.00002 2.07516 R24 2.07558 0.00000 0.00000 -0.00001 -0.00001 2.07557 R25 2.68602 0.00017 0.00000 0.00008 0.00008 2.68610 R26 2.68873 0.00024 0.00000 -0.00007 -0.00007 2.68866 R27 2.07682 0.00000 0.00000 -0.00010 -0.00010 2.07672 R28 2.07336 0.00000 0.00000 0.00004 0.00004 2.07339 A1 2.05817 -0.00025 0.00000 0.00005 0.00005 2.05822 A2 2.09917 0.00013 0.00000 -0.00009 -0.00009 2.09907 A3 2.10263 0.00010 0.00000 0.00007 0.00007 2.10270 A4 1.75207 -0.00062 0.00000 0.00009 0.00009 1.75216 A5 2.19632 -0.00008 0.00000 0.00014 0.00014 2.19646 A6 2.06502 -0.00030 0.00000 -0.00006 -0.00006 2.06496 A7 2.07372 0.00033 0.00000 0.00020 0.00020 2.07392 A8 1.75357 0.00092 0.00000 0.00025 0.00025 1.75382 A9 1.68208 0.00021 0.00000 -0.00049 -0.00049 1.68159 A10 1.47346 -0.00013 0.00000 -0.00023 -0.00023 1.47323 A11 2.01611 -0.00028 0.00000 -0.00006 -0.00006 2.01605 A12 1.73657 -0.00045 0.00000 0.00056 0.00056 1.73713 A13 2.06822 -0.00019 0.00000 0.00002 0.00002 2.06824 A14 2.08004 0.00027 0.00000 -0.00036 -0.00036 2.07969 A15 1.75938 0.00010 0.00000 -0.00003 -0.00003 1.75935 A16 1.66767 0.00049 0.00000 0.00008 0.00008 1.66775 A17 2.01915 -0.00013 0.00000 0.00001 0.00001 2.01917 A18 2.06168 -0.00007 0.00000 -0.00005 -0.00005 2.06163 A19 2.10188 0.00001 0.00000 0.00005 0.00005 2.10192 A20 2.09784 0.00003 0.00000 0.00005 0.00005 2.09788 A21 1.87660 -0.00086 0.00000 0.00015 0.00015 1.87675 A22 1.86723 -0.00047 0.00000 0.00076 0.00076 1.86799 A23 2.15916 -0.00071 0.00000 -0.00014 -0.00014 2.15902 A24 1.99320 -0.00038 0.00000 -0.00009 -0.00009 1.99311 A25 1.89171 0.00037 0.00000 -0.00013 -0.00013 1.89158 A26 0.91023 0.00069 0.00000 0.00035 0.00035 0.91057 A27 1.33495 -0.00233 0.00000 0.00053 0.00053 1.33548 A28 1.76019 -0.00170 0.00000 -0.00025 -0.00026 1.75993 A29 1.03591 0.00066 0.00000 0.00058 0.00058 1.03648 A30 1.85934 0.00182 0.00000 -0.00016 -0.00016 1.85918 A31 1.62386 -0.00040 0.00000 -0.00006 -0.00006 1.62380 A32 1.86908 -0.00096 0.00000 0.00041 0.00041 1.86948 A33 2.16883 -0.00027 0.00000 0.00009 0.00009 2.16892 A34 1.89600 -0.00042 0.00000 0.00003 0.00003 1.89603 A35 1.99769 0.00033 0.00000 -0.00022 -0.00022 1.99747 A36 1.92098 0.00014 0.00000 0.00009 0.00009 1.92107 A37 1.89136 -0.00004 0.00000 -0.00017 -0.00017 1.89119 A38 1.96092 -0.00016 0.00000 0.00003 0.00003 1.96095 A39 1.84218 -0.00003 0.00000 0.00006 0.00006 1.84224 A40 1.93769 -0.00011 0.00000 -0.00002 -0.00002 1.93766 A41 1.90628 0.00021 0.00000 0.00001 0.00001 1.90629 A42 1.96069 -0.00039 0.00000 -0.00003 -0.00003 1.96066 A43 1.92144 0.00053 0.00000 -0.00017 -0.00017 1.92127 A44 1.88973 0.00008 0.00000 0.00015 0.00015 1.88988 A45 1.93701 -0.00033 0.00000 0.00002 0.00002 1.93703 A46 1.90697 0.00033 0.00000 0.00005 0.00005 1.90702 A47 1.84364 -0.00019 0.00000 -0.00001 -0.00001 1.84363 A48 1.75476 -0.00096 0.00000 0.00119 0.00119 1.75594 A49 1.87402 -0.00027 0.00000 -0.00012 -0.00013 1.87390 A50 1.87358 0.00010 0.00000 -0.00024 -0.00024 1.87334 A51 1.87710 0.00019 0.00000 -0.00012 -0.00012 1.87698 A52 1.91200 -0.00020 0.00000 -0.00002 -0.00002 1.91199 A53 1.92127 0.00010 0.00000 0.00002 0.00002 1.92128 A54 1.91118 -0.00011 0.00000 -0.00010 -0.00010 1.91108 A55 1.91845 0.00002 0.00000 0.00018 0.00019 1.91863 A56 1.92326 0.00000 0.00000 0.00003 0.00003 1.92328 D1 -1.13032 0.00031 0.00000 0.00042 0.00042 -1.12990 D2 -1.16212 0.00023 0.00000 0.00001 0.00001 -1.16211 D3 -3.01490 -0.00029 0.00000 0.00009 0.00009 -3.01481 D4 0.67222 0.00028 0.00000 -0.00004 -0.00004 0.67219 D5 1.78255 0.00022 0.00000 0.00054 0.00054 1.78308 D6 1.75075 0.00014 0.00000 0.00013 0.00013 1.75088 D7 -0.10204 -0.00038 0.00000 0.00021 0.00021 -0.10183 D8 -2.69809 0.00019 0.00000 0.00008 0.00008 -2.69801 D9 -0.00626 0.00007 0.00000 -0.00050 -0.00050 -0.00676 D10 2.91302 -0.00009 0.00000 -0.00027 -0.00027 2.91276 D11 -2.91865 0.00017 0.00000 -0.00059 -0.00059 -2.91925 D12 0.00063 0.00000 0.00000 -0.00036 -0.00036 0.00027 D13 0.98338 0.00016 0.00000 0.00101 0.00101 0.98439 D14 -1.04556 0.00039 0.00000 0.00071 0.00071 -1.04485 D15 3.10607 -0.00007 0.00000 0.00106 0.00106 3.10712 D16 1.07712 0.00017 0.00000 0.00075 0.00075 1.07787 D17 -1.12673 -0.00010 0.00000 0.00092 0.00092 -1.12581 D18 3.12751 0.00014 0.00000 0.00062 0.00062 3.12813 D19 2.42668 0.00015 0.00000 -0.00056 -0.00056 2.42612 D20 0.30098 -0.00015 0.00000 -0.00068 -0.00068 0.30030 D21 -0.64194 -0.00034 0.00000 0.00156 0.00156 -0.64038 D22 -2.81017 -0.00003 0.00000 0.00168 0.00168 -2.80849 D23 1.46552 -0.00012 0.00000 0.00170 0.00170 1.46723 D24 1.20071 -0.00086 0.00000 0.00142 0.00142 1.20213 D25 -0.96753 -0.00054 0.00000 0.00155 0.00155 -0.96598 D26 -2.97502 -0.00064 0.00000 0.00157 0.00157 -2.97345 D27 1.59472 -0.00042 0.00000 0.00164 0.00164 1.59635 D28 -0.57352 -0.00010 0.00000 0.00177 0.00177 -0.57175 D29 -2.58101 -0.00020 0.00000 0.00179 0.00179 -2.57922 D30 3.03037 0.00023 0.00000 0.00144 0.00144 3.03180 D31 0.86213 0.00054 0.00000 0.00156 0.00156 0.86370 D32 -1.14536 0.00045 0.00000 0.00158 0.00158 -1.14377 D33 1.12214 0.00001 0.00000 0.00000 0.00000 1.12214 D34 -1.79768 0.00017 0.00000 -0.00023 -0.00023 -1.79791 D35 3.00511 -0.00022 0.00000 0.00033 0.00033 3.00543 D36 0.08529 -0.00006 0.00000 0.00009 0.00009 0.08538 D37 -0.65588 -0.00037 0.00000 -0.00033 -0.00032 -0.65620 D38 2.70749 -0.00020 0.00000 -0.00056 -0.00056 2.70693 D39 -0.98734 -0.00033 0.00000 0.00131 0.00131 -0.98603 D40 3.07667 -0.00040 0.00000 0.00129 0.00129 3.07796 D41 1.03898 -0.00040 0.00000 0.00146 0.00146 1.04044 D42 -3.11022 -0.00001 0.00000 0.00111 0.00111 -3.10911 D43 0.95380 -0.00008 0.00000 0.00109 0.00109 0.95489 D44 -1.08390 -0.00008 0.00000 0.00126 0.00126 -1.08263 D45 1.12199 -0.00003 0.00000 0.00108 0.00108 1.12307 D46 -1.09718 -0.00010 0.00000 0.00106 0.00106 -1.09612 D47 -3.13487 -0.00009 0.00000 0.00123 0.00123 -3.13364 D48 2.78472 0.00007 0.00000 0.00188 0.00188 2.78660 D49 -1.49205 0.00009 0.00000 0.00190 0.00190 -1.49015 D50 0.61579 0.00022 0.00000 0.00182 0.00182 0.61761 D51 0.96728 0.00024 0.00000 0.00127 0.00127 0.96855 D52 2.97369 0.00026 0.00000 0.00129 0.00129 2.97499 D53 -1.20164 0.00040 0.00000 0.00120 0.00120 -1.20044 D54 -0.86215 -0.00010 0.00000 0.00126 0.00126 -0.86089 D55 1.14427 -0.00008 0.00000 0.00128 0.00128 1.14555 D56 -3.03107 0.00006 0.00000 0.00119 0.00119 -3.02988 D57 2.33338 0.00074 0.00000 -0.00033 -0.00033 2.33305 D58 1.38115 0.00022 0.00000 -0.00129 -0.00129 1.37986 D59 -1.58152 -0.00008 0.00000 -0.00087 -0.00087 -1.58240 D60 -2.53375 -0.00060 0.00000 -0.00184 -0.00184 -2.53559 D61 0.00341 0.00014 0.00000 -0.00136 -0.00136 0.00206 D62 1.84673 0.00093 0.00000 -0.00152 -0.00152 1.84521 D63 -2.00478 0.00054 0.00000 -0.00176 -0.00176 -2.00655 D64 -1.86147 -0.00169 0.00000 -0.00096 -0.00096 -1.86243 D65 -0.01814 -0.00091 0.00000 -0.00113 -0.00113 -0.01927 D66 2.41352 -0.00130 0.00000 -0.00137 -0.00137 2.41215 D67 2.01621 -0.00066 0.00000 -0.00046 -0.00046 2.01575 D68 -2.42366 0.00012 0.00000 -0.00062 -0.00062 -2.42428 D69 0.00801 -0.00027 0.00000 -0.00087 -0.00087 0.00714 D70 1.92290 -0.00098 0.00000 -0.00096 -0.00096 1.92194 D71 -2.57860 0.00119 0.00000 -0.00099 -0.00099 -2.57959 D72 -0.09599 0.00007 0.00000 -0.00146 -0.00146 -0.09745 D73 -0.42799 0.00017 0.00000 0.00090 0.00090 -0.42709 D74 0.25409 -0.00137 0.00000 0.00218 0.00218 0.25627 D75 -0.91594 0.00000 0.00000 0.00106 0.00106 -0.91487 D76 -1.91871 -0.00106 0.00000 0.00280 0.00280 -1.91590 D77 0.08315 0.00036 0.00000 0.00284 0.00284 0.08599 D78 2.59149 -0.00022 0.00000 0.00275 0.00275 2.59424 D79 0.01481 0.00004 0.00000 -0.00226 -0.00226 0.01255 D80 2.17439 0.00019 0.00000 -0.00249 -0.00249 2.17190 D81 -2.08269 -0.00003 0.00000 -0.00246 -0.00246 -2.08516 D82 -2.14484 0.00006 0.00000 -0.00238 -0.00238 -2.14722 D83 0.01474 0.00021 0.00000 -0.00262 -0.00262 0.01213 D84 2.04085 -0.00002 0.00000 -0.00259 -0.00259 2.03825 D85 2.11404 0.00002 0.00000 -0.00245 -0.00245 2.11159 D86 -2.00956 0.00018 0.00000 -0.00268 -0.00268 -2.01224 D87 0.01654 -0.00005 0.00000 -0.00266 -0.00266 0.01389 D88 0.61564 -0.00033 0.00000 -0.00135 -0.00135 0.61429 D89 -1.56621 0.00003 0.00000 -0.00120 -0.00120 -1.56741 D90 2.65213 -0.00008 0.00000 -0.00126 -0.00126 2.65087 D91 0.14650 0.00015 0.00000 0.00321 0.00321 0.14971 D92 2.22237 0.00002 0.00000 0.00301 0.00301 2.22538 D93 -1.94335 -0.00004 0.00000 0.00305 0.00305 -1.94030 D94 -0.14158 -0.00035 0.00000 -0.00373 -0.00373 -0.14531 D95 -2.21797 -0.00016 0.00000 -0.00358 -0.00358 -2.22156 D96 1.95007 -0.00010 0.00000 -0.00367 -0.00367 1.94639 Item Value Threshold Converged? 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.00000189,0.00000013,-0.00000019,0.00000145,-0.00000284,0.00000226,0.0 0000175|||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 9 minutes 46.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:49:35 2018.