Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1500. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60007 0.70304 1.45289 C 0.98961 1.3565 0.29147 C 0.9915 -1.35683 0.29036 C 0.60089 -0.70493 1.45217 H 0.13808 1.24779 2.27095 H 0.13936 -1.251 2.26964 C 2.08067 0.7722 -0.5738 H 2.01834 1.15859 -1.60789 H 3.0539 1.13798 -0.18138 C 2.08141 -0.77037 -0.57477 H 2.0188 -1.15552 -1.60932 H 3.05526 -1.13572 -0.18347 H 0.8374 -2.43016 0.1875 H 0.8348 2.42991 0.19008 C -0.62255 -0.69916 -0.95634 H -0.29478 -1.41352 -1.68708 C -0.62256 0.70018 -0.95528 H -0.29579 1.41525 -1.68591 O -1.74898 -1.16438 -0.24451 O -1.74954 1.16412 -0.24315 C -2.40404 -0.00057 0.32816 H -3.44959 -0.00063 -0.00436 H -2.23772 -0.00123 1.41334 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1411 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1429 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0733 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0385 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8902 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1486 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.9938 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1196 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5603 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5086 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.2652 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.0971 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.0108 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.1293 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.5175 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5132 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 95.2289 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.1012 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0449 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1441 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8898 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.0962 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.641 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.807 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3432 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4197 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2054 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.809 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 111.0939 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.6429 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4198 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2058 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3408 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 87.811 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.8471 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 101.9206 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7716 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5774 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2226 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.8766 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 87.8751 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 101.9261 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7385 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2118 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.5641 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1307 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.13 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4974 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0665 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7099 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0674 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7167 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.4626 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0717 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1106 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.5145 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.0489 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.9122 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0181 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.0968 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.1254 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0105 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.3597 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.7876 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.7556 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.0914 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.7613 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.6955 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 56.4864 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 171.3391 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -68.1177 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.2477 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.2788 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.682 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 63.9946 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -69.4789 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 178.9243 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.2657 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 47.2608 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -64.336 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.4198 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.5501 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.0303 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -0.0002 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.0886 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 103.9414 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.6943 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.2982 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.852 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.6753 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.0714 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.7784 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 68.1105 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -56.4935 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -171.3432 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -169.2589 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.2657 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.6623 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 69.4971 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -63.9783 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -178.9063 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -47.2404 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.2841 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 64.3561 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0345 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.9372 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6825 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -125.0077 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.036 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.3443 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6094 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.4188 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0386 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0113 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 103.6129 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -110.0304 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -103.5313 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0929 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4496 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 109.9921 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.3837 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.027 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 108.4062 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.2149 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.506 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -108.3949 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5491 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1565 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.7358 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 124.6379 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -108.2418 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.7517 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -124.6532 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 108.2214 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600067 0.703038 1.452891 2 6 0 0.989613 1.356499 0.291472 3 6 0 0.991503 -1.356830 0.290364 4 6 0 0.600886 -0.704933 1.452168 5 1 0 0.138084 1.247789 2.270951 6 1 0 0.139358 -1.250997 2.269637 7 6 0 2.080672 0.772198 -0.573797 8 1 0 2.018340 1.158586 -1.607889 9 1 0 3.053903 1.137982 -0.181382 10 6 0 2.081412 -0.770370 -0.574770 11 1 0 2.018800 -1.155518 -1.609319 12 1 0 3.055259 -1.135724 -0.183471 13 1 0 0.837395 -2.430156 0.187495 14 1 0 0.834796 2.429906 0.190076 15 6 0 -0.622547 -0.699155 -0.956337 16 1 0 -0.294775 -1.413524 -1.687083 17 6 0 -0.622557 0.700182 -0.955282 18 1 0 -0.295789 1.415246 -1.685908 19 8 0 -1.748978 -1.164379 -0.244509 20 8 0 -1.749537 1.164122 -0.243153 21 6 0 -2.404038 -0.000574 0.328156 22 1 0 -3.449591 -0.000631 -0.004355 23 1 0 -2.237719 -0.001232 1.413342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388399 0.000000 3 C 2.397446 2.713330 0.000000 4 C 1.407971 2.397462 1.388287 0.000000 5 H 1.086004 2.157604 3.381581 2.167421 0.000000 6 H 2.167390 3.381583 2.157516 1.086025 2.498787 7 C 2.510864 1.510135 2.542798 2.911394 3.477417 8 H 3.404027 2.169106 3.314374 3.853028 4.311464 9 H 2.980157 2.128998 3.271105 3.475934 3.811561 10 C 2.911481 2.542828 1.510064 2.510920 3.993447 11 H 3.852812 3.313980 2.169023 3.403852 4.936545 12 H 3.476592 3.271642 2.128966 2.980745 4.496135 13 H 3.387397 3.791139 1.089202 2.152145 4.284519 14 H 2.152179 1.089244 3.791304 3.387448 2.492559 15 C 3.043897 2.895134 2.142885 2.701429 3.845067 16 H 3.891017 3.638318 2.359666 3.340540 4.789153 17 C 2.700762 2.141084 2.896225 3.044171 3.359617 18 H 3.340937 2.359182 3.639667 3.891877 3.984096 19 O 3.447670 3.760583 2.798815 2.934564 3.963218 20 O 2.934247 2.797459 3.762066 3.448473 3.144969 21 C 3.284014 3.655114 3.656577 3.284675 3.434421 22 H 4.361014 4.651435 4.652897 4.361636 4.427977 23 H 2.924139 3.676642 3.677853 2.924787 2.817798 6 7 8 9 10 6 H 0.000000 7 C 3.993386 0.000000 8 H 4.936788 1.105680 0.000000 9 H 4.495474 1.111290 1.762878 0.000000 10 C 3.477532 1.542568 2.189106 2.177682 0.000000 11 H 4.311348 2.189115 2.314104 2.893196 1.105690 12 H 3.812283 2.177692 2.892754 2.273707 1.111295 13 H 2.492586 3.518576 4.182954 4.216703 2.209868 14 H 4.284537 2.209911 2.499942 2.594510 3.518637 15 C 3.360348 3.101388 3.293935 4.182333 2.731677 16 H 3.983782 3.414606 3.460133 4.471125 2.701324 17 C 3.845480 2.730964 2.758689 3.782453 3.101413 18 H 4.790046 2.701457 2.329625 3.682514 3.415059 19 O 3.145512 4.304066 4.631161 5.326586 3.864738 20 O 3.964194 3.864380 4.007422 4.803908 4.304463 21 C 3.435370 4.639323 4.964811 5.598666 4.639733 22 H 4.428884 5.612962 5.814927 6.604787 5.613365 23 H 2.818803 4.816162 5.346686 5.642891 4.816540 11 12 13 14 15 11 H 0.000000 12 H 1.762862 0.000000 13 H 2.499792 2.594627 0.000000 14 H 4.182697 4.217074 4.860063 0.000000 15 C 2.758871 3.783407 2.536956 3.637188 0.000000 16 H 2.329215 3.682492 2.414413 4.423981 1.073195 17 C 3.293654 4.182412 3.638188 2.535285 1.399337 18 H 3.460060 4.471497 4.425027 2.413933 2.260473 19 O 4.007360 4.804710 2.911725 4.447880 1.411375 20 O 4.631145 5.327187 4.449327 2.910099 2.291405 21 C 4.964796 5.599487 4.053337 4.051709 2.304701 22 H 5.814892 6.605573 4.931293 4.929633 3.063720 23 H 5.346663 5.643802 4.105935 4.104529 2.951484 16 17 18 19 20 16 H 0.000000 17 C 2.260692 0.000000 18 H 2.828770 1.073270 0.000000 19 O 2.063444 2.291421 3.293001 0.000000 20 O 3.293255 1.411542 2.063489 2.328501 0.000000 21 C 3.241390 2.304766 3.241252 1.453097 1.453025 22 H 3.844568 3.063906 3.844320 2.074625 2.074574 23 H 3.922019 2.951459 3.922098 2.083326 2.083350 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097858 1.865073 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 0.600067 0.703038 1.452891 2 6 0 0.989613 1.356499 0.291472 3 6 0 0.991503 -1.356830 0.290364 4 6 0 0.600886 -0.704933 1.452168 5 1 0 0.138084 1.247789 2.270951 6 1 0 0.139358 -1.250997 2.269637 7 6 0 2.080672 0.772198 -0.573797 8 1 0 2.018340 1.158586 -1.607889 9 1 0 3.053903 1.137982 -0.181382 10 6 0 2.081412 -0.770370 -0.574770 11 1 0 2.018800 -1.155518 -1.609319 12 1 0 3.055259 -1.135724 -0.183471 13 1 0 0.837395 -2.430156 0.187495 14 1 0 0.834796 2.429906 0.190076 15 6 0 -0.622547 -0.699155 -0.956337 16 1 0 -0.294775 -1.413524 -1.687083 17 6 0 -0.622557 0.700182 -0.955282 18 1 0 -0.295789 1.415246 -1.685908 19 8 0 -1.748978 -1.164379 -0.244509 20 8 0 -1.749537 1.164122 -0.243153 21 6 0 -2.404038 -0.000574 0.328156 22 1 0 -3.449591 -0.000631 -0.004355 23 1 0 -2.237719 -0.001232 1.413342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533720 1.0814046 0.9942661 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.133962117674 1.328549268542 2.745566367480 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.133962117674 1.328549268542 2.745566367480 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.133962117674 1.328549268542 2.745566367480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.133962117674 1.328549268542 2.745566367480 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.870097362318 2.563411603929 0.550802531950 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.870097362318 2.563411603929 0.550802531950 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.870097362318 2.563411603929 0.550802531950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.870097362318 2.563411603929 0.550802531950 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.873668992530 -2.564037114454 0.548708715394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.873668992530 -2.564037114454 0.548708715394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.873668992530 -2.564037114454 0.548708715394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.873668992530 -2.564037114454 0.548708715394 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.135509828191 -1.332130324489 2.744200095486 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.135509828191 -1.332130324489 2.744200095486 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.135509828191 -1.332130324489 2.744200095486 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.135509828191 -1.332130324489 2.744200095486 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.260940760024 2.357979461015 4.291475727748 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.260940760024 2.357979461015 4.291475727748 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.263348315157 -2.364041743651 4.288992627609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.263348315157 -2.364041743651 4.288992627609 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.931900077436 1.459242753987 -1.084318909326 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.931900077436 1.459242753987 -1.084318909326 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.931900077436 1.459242753987 -1.084318909326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.931900077436 1.459242753987 -1.084318909326 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.814109661311 2.189410253922 -3.038469585534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.814109661311 2.189410253922 -3.038469585534 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.771040125024 2.150474354931 -0.342762028890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.771040125024 2.150474354931 -0.342762028890 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.933298501961 -1.455788307353 -1.086157612853 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.933298501961 -1.455788307353 -1.086157612853 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.933298501961 -1.455788307353 -1.086157612853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.933298501961 -1.455788307353 -1.086157612853 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.814978976117 -2.183612549085 -3.041171893904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.814978976117 -2.183612549085 -3.041171893904 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.773602633732 -2.146207291744 -0.346709666781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.773602633732 -2.146207291744 -0.346709666781 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.582447096560 -4.592329308476 0.354314477831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.582447096560 -4.592329308476 0.354314477831 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.577535612685 4.591856860323 0.359191860980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.577535612685 4.591856860323 0.359191860980 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176443483846 -1.321211508455 -1.807214744200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.176443483846 -1.321211508455 -1.807214744200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.176443483846 -1.321211508455 -1.807214744200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176443483846 -1.321211508455 -1.807214744200 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.557044157227 -2.671173270502 -3.188124556902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.557044157227 -2.671173270502 -3.188124556902 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.176462405769 1.323152189159 -1.805221083130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.176462405769 1.323152189159 -1.805221083130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.176462405769 1.323152189159 -1.805221083130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.176462405769 1.323152189159 -1.805221083130 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.558960389381 2.674427322403 -3.185904128696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.558960389381 2.674427322403 -3.185904128696 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305089573239 -2.200357478753 -0.462054770480 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305089573239 -2.200357478753 -0.462054770480 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305089573239 -2.200357478753 -0.462054770480 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305089573239 -2.200357478753 -0.462054770480 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.306145971185 2.199871711387 -0.459492301844 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.306145971185 2.199871711387 -0.459492301844 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.306145971185 2.199871711387 -0.459492301844 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.306145971185 2.199871711387 -0.459492301844 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542973594358 -0.001084768215 0.620125245409 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542973594358 -0.001084768215 0.620125245409 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542973594358 -0.001084768215 0.620125245409 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542973594358 -0.001084768215 0.620125245409 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518782421774 -0.001192501032 -0.008229480763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.518782421774 -0.001192501032 -0.008229480763 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.228676233651 -0.002328205079 2.670829588650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.228676233651 -0.002328205079 2.670829588650 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6014089665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.485119490 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.77D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16388 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68820 0.70220 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84876 0.86325 0.86490 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89324 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06444 1.08625 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19657 1.22470 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44013 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54388 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65280 1.65751 1.71055 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12020 2.15213 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41052 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51506 2.54845 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12533 3.13295 4.01600 4.11845 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89270 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16388 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 3 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 4 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00070 -0.00060 0.00132 -0.00003 -0.00142 7 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 8 3PY -0.00020 0.00020 0.00025 -0.00032 0.00161 9 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 10 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 11 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 13 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00002 -0.00010 0.00017 -0.00048 0.00101 18 2PX -0.00001 -0.00007 -0.00002 0.00004 0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00034 0.00088 -0.00123 0.00204 -0.00437 22 3PX 0.00007 0.00025 0.00029 -0.00112 0.00154 23 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 24 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 25 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 28 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 29 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 30 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 33 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 34 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 36 3S 0.00091 -0.00027 -0.00122 0.00198 0.00439 37 3PX 0.00025 0.00009 0.00029 -0.00109 -0.00155 38 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00117 39 3PZ -0.00032 -0.00009 -0.00042 -0.00013 0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 43 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 47 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 48 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 49 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 50 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 51 3S -0.00065 0.00066 0.00131 -0.00005 0.00142 52 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00033 53 3PY -0.00021 0.00018 -0.00025 0.00029 0.00161 54 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 55 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 56 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 57 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 58 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 59 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 60 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 61 5 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 63 6 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 65 7 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 66 2S -0.00003 0.00014 -0.00005 -0.00012 0.00011 67 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 68 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 69 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 70 3S 0.00031 -0.00096 0.00014 0.00027 0.00031 71 3PX -0.00018 0.00048 -0.00023 -0.00037 0.00039 72 3PY -0.00015 0.00003 -0.00017 0.00005 -0.00019 73 3PZ 0.00001 -0.00012 0.00008 -0.00035 0.00053 74 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 75 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 76 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 77 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 78 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 79 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 80 8 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 81 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 82 9 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 83 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 84 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 85 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 86 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 87 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 88 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 89 3S -0.00098 0.00024 0.00014 0.00028 -0.00031 90 3PX 0.00049 -0.00015 -0.00023 -0.00036 -0.00040 91 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 92 3PZ -0.00012 0.00001 0.00008 -0.00035 -0.00053 93 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 94 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 96 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 98 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 99 11 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 100 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 102 2S -0.00009 0.00004 0.00008 0.00038 0.00043 103 13 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 104 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 105 14 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 106 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 107 15 C 1S 0.00000 -0.00001 -0.00015 0.69758 0.70692 108 2S 0.00024 0.00008 -0.00042 0.03447 0.03604 109 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00028 110 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 111 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 112 3S -0.00210 0.00007 0.00097 -0.00791 -0.02106 113 3PX 0.00113 -0.00042 -0.00072 -0.00015 0.00040 114 3PY 0.00074 0.00005 0.00052 0.00082 -0.00506 115 3PZ -0.00074 0.00035 0.00075 -0.00101 -0.00367 116 4XX 0.00014 -0.00003 0.00007 -0.00630 -0.00609 117 4YY 0.00010 -0.00010 -0.00004 -0.00633 -0.00576 118 4ZZ 0.00006 -0.00003 -0.00006 -0.00629 -0.00605 119 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00005 120 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 121 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 122 16 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 123 2S 0.00009 0.00012 0.00034 0.00161 0.00053 124 17 C 1S -0.00001 0.00000 -0.00015 0.70656 -0.69794 125 2S 0.00006 0.00025 -0.00042 0.03493 -0.03559 126 2PX 0.00005 -0.00027 -0.00001 -0.00032 0.00027 127 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 128 2PZ -0.00003 0.00017 0.00000 0.00054 -0.00063 129 3S 0.00022 -0.00209 0.00097 -0.00821 0.02097 130 3PX -0.00049 0.00110 -0.00072 -0.00014 -0.00040 131 3PY 0.00000 -0.00074 -0.00052 -0.00075 -0.00508 132 3PZ 0.00041 -0.00072 0.00075 -0.00106 0.00365 133 4XX -0.00004 0.00014 0.00007 -0.00637 0.00601 134 4YY -0.00011 0.00009 -0.00004 -0.00641 0.00568 135 4ZZ -0.00003 0.00005 -0.00006 -0.00637 0.00596 136 4XY -0.00002 -0.00009 0.00004 -0.00007 -0.00005 137 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 138 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 139 18 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 140 2S 0.00012 0.00009 0.00034 0.00161 -0.00051 141 19 O 1S 0.99213 0.03434 -0.00008 -0.00004 -0.00015 142 2S 0.02571 0.00095 -0.00008 0.00002 -0.00046 143 2PX 0.00024 0.00000 0.00008 -0.00008 -0.00005 144 2PY 0.00086 0.00001 0.00000 0.00003 -0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 146 3S 0.01302 0.00030 0.00171 0.00043 0.00429 147 3PX 0.00038 -0.00009 -0.00059 0.00045 0.00080 148 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 149 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 150 4XX -0.00819 -0.00026 -0.00019 -0.00019 -0.00042 151 4YY -0.00826 -0.00032 -0.00051 -0.00004 -0.00042 152 4ZZ -0.00818 -0.00026 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 154 4XZ 0.00004 0.00002 0.00017 0.00028 0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 156 20 O 1S -0.03433 0.99213 -0.00008 -0.00004 0.00015 157 2S -0.00083 0.02571 -0.00008 0.00002 0.00046 158 2PX -0.00001 0.00024 0.00008 -0.00008 0.00005 159 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 161 3S -0.00060 0.01301 0.00171 0.00050 -0.00429 162 3PX -0.00011 0.00037 -0.00059 0.00046 -0.00080 163 3PY -0.00009 -0.00039 0.00011 0.00059 0.00050 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 165 4XX 0.00030 -0.00819 -0.00019 -0.00020 0.00042 166 4YY 0.00025 -0.00826 -0.00051 -0.00005 0.00042 167 4ZZ 0.00031 -0.00818 -0.00007 -0.00009 0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 170 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00019 0.00020 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 174 2PY -0.00029 0.00027 0.00000 0.00000 0.00012 175 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 176 3S -0.00186 -0.00200 -0.01419 0.00283 0.00002 177 3PX -0.00039 -0.00042 -0.00099 0.00136 0.00001 178 3PY 0.00079 -0.00074 0.00000 0.00000 0.00018 179 3PZ 0.00040 0.00043 0.00022 -0.00067 -0.00001 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00012 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2S 0.33863 107 15 C 1S 1.99235 108 2S 0.70390 109 2PX 0.59065 110 2PY 0.75210 111 2PZ 0.65206 112 3S 0.49965 113 3PX 0.22997 114 3PY 0.17287 115 3PZ 0.28462 116 4XX -0.00430 117 4YY 0.00768 118 4ZZ -0.00639 119 4XY 0.01190 120 4XZ 0.01191 121 4YZ 0.01306 122 16 H 1S 0.53160 123 2S 0.30281 124 17 C 1S 1.99235 125 2S 0.70385 126 2PX 0.59061 127 2PY 0.75218 128 2PZ 0.65202 129 3S 0.49981 130 3PX 0.22990 131 3PY 0.17304 132 3PZ 0.28460 133 4XX -0.00428 134 4YY 0.00769 135 4ZZ -0.00639 136 4XY 0.01188 137 4XZ 0.01192 138 4YZ 0.01306 139 18 H 1S 0.53159 140 2S 0.30283 141 19 O 1S 1.99239 142 2S 0.89949 143 2PX 0.91390 144 2PY 0.95093 145 2PZ 1.03246 146 3S 1.02312 147 3PX 0.50561 148 3PY 0.56744 149 3PZ 0.59982 150 4XX 0.00218 151 4YY -0.00150 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91388 159 2PY 0.95073 160 2PZ 1.03267 161 3S 1.02315 162 3PX 0.50562 163 3PY 0.56730 164 3PZ 0.60003 165 4XX 0.00219 166 4YY -0.00148 167 4ZZ -0.00787 168 4XY 0.00777 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70980 174 2PY 0.51692 175 2PZ 0.73152 176 3S 0.46943 177 3PX 0.23152 178 3PY 0.10868 179 3PZ 0.24869 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882932 0.527881 -0.040508 0.551359 0.368955 -0.050679 2 C 0.527881 5.034314 -0.023542 -0.040465 -0.050513 0.005936 3 C -0.040508 -0.023542 5.034093 0.528098 0.005936 -0.050520 4 C 0.551359 -0.040465 0.528098 4.882350 -0.050656 0.368946 5 H 0.368955 -0.050513 0.005936 -0.050656 0.612685 -0.007234 6 H -0.050679 0.005936 -0.050520 0.368946 -0.007234 0.612724 7 C -0.024933 0.365821 -0.038534 -0.029292 0.005175 -0.000132 8 H 0.004053 -0.039157 0.002024 0.000770 -0.000175 0.000015 9 H -0.006296 -0.033005 0.002067 0.002369 -0.000024 0.000005 10 C -0.029314 -0.038493 0.365981 -0.024946 -0.000131 0.005177 11 H 0.000771 0.002015 -0.039157 0.004048 0.000015 -0.000175 12 H 0.002364 0.002078 -0.033046 -0.006291 0.000005 -0.000024 13 H 0.006848 0.000277 0.361984 -0.036896 -0.000140 -0.007365 14 H -0.036892 0.361973 0.000280 0.006848 -0.007363 -0.000140 15 C -0.036130 -0.012668 0.159007 -0.021626 0.000523 0.000660 16 H 0.001388 0.002270 -0.034805 0.000162 0.000013 -0.000176 17 C -0.021766 0.159219 -0.012619 -0.036021 0.000656 0.000524 18 H 0.000178 -0.034887 0.002268 0.001384 -0.000176 0.000013 19 O 0.002968 -0.000170 -0.032933 0.003093 -0.000046 0.000091 20 O 0.003099 -0.033013 -0.000162 0.002940 0.000097 -0.000046 21 C -0.000103 0.000363 0.000366 -0.000112 -0.000235 -0.000234 22 H 0.000462 -0.000134 -0.000134 0.000461 -0.000005 -0.000005 23 H -0.000767 0.001406 0.001400 -0.000759 0.001127 0.001127 7 8 9 10 11 12 1 C -0.024933 0.004053 -0.006296 -0.029314 0.000771 0.002364 2 C 0.365821 -0.039157 -0.033005 -0.038493 0.002015 0.002078 3 C -0.038534 0.002024 0.002067 0.365981 -0.039157 -0.033046 4 C -0.029292 0.000770 0.002369 -0.024946 0.004048 -0.006291 5 H 0.005175 -0.000175 -0.000024 -0.000131 0.000015 0.000005 6 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 7 C 5.086226 0.359006 0.363276 0.334335 -0.030667 -0.035456 8 H 0.359006 0.627245 -0.042668 -0.030679 -0.012253 0.004904 9 H 0.363276 -0.042668 0.608908 -0.035430 0.004905 -0.011030 10 C 0.334335 -0.030679 -0.035430 5.085940 0.359015 0.363306 11 H -0.030667 -0.012253 0.004905 0.359015 0.627273 -0.042692 12 H -0.035456 0.004904 -0.011030 0.363306 -0.042692 0.608963 13 H 0.005495 -0.000179 -0.000119 -0.051178 -0.001367 -0.000895 14 H -0.051151 -0.001365 -0.000899 0.005493 -0.000179 -0.000119 15 C -0.013002 0.000642 0.000493 -0.025067 -0.006432 0.002907 16 H 0.000145 -0.000586 0.000025 -0.002551 0.008628 -0.000344 17 C -0.025221 -0.006418 0.002913 -0.012967 0.000641 0.000493 18 H -0.002546 0.008628 -0.000344 0.000139 -0.000586 0.000025 19 O 0.000258 -0.000005 -0.000001 0.000862 0.000186 -0.000042 20 O 0.000869 0.000186 -0.000042 0.000256 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000033 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.006848 -0.036892 -0.036130 0.001388 -0.021766 0.000178 2 C 0.000277 0.361973 -0.012668 0.002270 0.159219 -0.034887 3 C 0.361984 0.000280 0.159007 -0.034805 -0.012619 0.002268 4 C -0.036896 0.006848 -0.021626 0.000162 -0.036021 0.001384 5 H -0.000140 -0.007363 0.000523 0.000013 0.000656 -0.000176 6 H -0.007365 -0.000140 0.000660 -0.000176 0.000524 0.000013 7 C 0.005495 -0.051151 -0.013002 0.000145 -0.025221 -0.002546 8 H -0.000179 -0.001365 0.000642 -0.000586 -0.006418 0.008628 9 H -0.000119 -0.000899 0.000493 0.000025 0.002913 -0.000344 10 C -0.051178 0.005493 -0.025067 -0.002551 -0.012967 0.000139 11 H -0.001367 -0.000179 -0.006432 0.008628 0.000641 -0.000586 12 H -0.000895 -0.000119 0.002907 -0.000344 0.000493 0.000025 13 H 0.607353 -0.000004 -0.014473 -0.000539 0.001634 -0.000062 14 H -0.000004 0.607347 0.001643 -0.000062 -0.014526 -0.000551 15 C -0.014473 0.001643 4.931846 0.367989 0.471486 -0.040663 16 H -0.000539 -0.000062 0.367989 0.562629 -0.040683 -0.001620 17 C 0.001634 -0.014526 0.471486 -0.040683 4.932116 0.367976 18 H -0.000062 -0.000551 -0.040663 -0.001620 0.367976 0.562726 19 O 0.001668 -0.000020 0.226633 -0.034812 -0.036308 0.002058 20 O -0.000020 0.001673 -0.036300 0.002058 0.226571 -0.034812 21 C -0.000118 -0.000119 -0.053329 0.005554 -0.053349 0.005550 22 H 0.000001 0.000001 0.004152 0.000066 0.004163 0.000066 23 H -0.000006 -0.000006 0.003756 -0.000344 0.003743 -0.000345 19 20 21 22 23 1 C 0.002968 0.003099 -0.000103 0.000462 -0.000767 2 C -0.000170 -0.033013 0.000363 -0.000134 0.001406 3 C -0.032933 -0.000162 0.000366 -0.000134 0.001400 4 C 0.003093 0.002940 -0.000112 0.000461 -0.000759 5 H -0.000046 0.000097 -0.000235 -0.000005 0.001127 6 H 0.000091 -0.000046 -0.000234 -0.000005 0.001127 7 C 0.000258 0.000869 -0.000034 0.000005 -0.000039 8 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 9 H -0.000001 -0.000042 0.000001 0.000000 0.000002 10 C 0.000862 0.000256 -0.000033 0.000005 -0.000039 11 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 12 H -0.000042 -0.000001 0.000001 0.000000 0.000002 13 H 0.001668 -0.000020 -0.000118 0.000001 -0.000006 14 H -0.000020 0.001673 -0.000119 0.000001 -0.000006 15 C 0.226633 -0.036300 -0.053329 0.004152 0.003756 16 H -0.034812 0.002058 0.005554 0.000066 -0.000344 17 C -0.036308 0.226571 -0.053349 0.004163 0.003743 18 H 0.002058 -0.034812 0.005550 0.000066 -0.000345 19 O 8.234516 -0.040874 0.250605 -0.037538 -0.044657 20 O -0.040874 8.234682 0.250678 -0.037552 -0.044658 21 C 0.250605 0.250678 4.669246 0.355659 0.361533 22 H -0.037538 -0.037552 0.355659 0.620097 -0.059681 23 H -0.044657 -0.044658 0.361533 -0.059681 0.626085 Mulliken charges: 1 1 C -0.105872 2 C -0.157506 3 C -0.157542 4 C -0.105763 5 H 0.121510 6 H 0.121511 7 C -0.269605 8 H 0.126025 9 H 0.144893 10 C -0.269684 11 H 0.126029 12 H 0.144889 13 H 0.128101 14 H 0.128137 15 C 0.087953 16 H 0.165595 17 C 0.087743 18 H 0.165578 19 O -0.495532 20 O -0.495625 21 C 0.208130 22 H 0.149909 23 H 0.151126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015638 2 C -0.029369 3 C -0.029441 4 C 0.015747 7 C 0.001314 10 C 0.001234 15 C 0.253548 17 C 0.253321 19 O -0.495532 20 O -0.495625 21 C 0.509166 APT charges: 1 1 C -0.497480 2 C -0.482244 3 C -0.482081 4 C -0.497272 5 H 0.489212 6 H 0.489240 7 C -0.945883 8 H 0.407863 9 H 0.558079 10 C -0.945941 11 H 0.407747 12 H 0.558185 13 H 0.466479 14 H 0.466463 15 C -0.353647 16 H 0.483151 17 C -0.353815 18 H 0.483276 19 O -0.332875 20 O -0.333131 21 C -0.524150 22 H 0.634364 23 H 0.304463 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008268 2 C -0.015781 3 C -0.015602 4 C -0.008032 7 C 0.020058 10 C 0.019991 15 C 0.129503 17 C 0.129461 19 O -0.332875 20 O -0.333131 21 C 0.414677 Electronic spatial extent (au): = 1410.9193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2824 ZZ= -62.7799 XY= 0.0032 XZ= -3.8731 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7200 ZZ= 1.7826 XY= 0.0032 XZ= -3.8731 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3749 YYY= 0.0038 ZZZ= -3.1482 XYY= 4.3859 XXY= -0.0105 XXZ= 2.3014 XZZ= -9.8004 YZZ= -0.0052 YYZ= -2.9604 XYZ= 0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7346 YYYY= -455.1766 ZZZZ= -374.2012 XXXY= 0.0407 XXXZ= -9.5889 YYYX= -0.0100 YYYZ= -0.0035 ZZZX= -10.5887 ZZZY= 0.0044 XXYY= -266.3879 XXZZ= -239.5927 YYZZ= -133.2990 XXYZ= -0.0017 YYXZ= -2.6228 ZZXY= -0.0012 N-N= 6.586014089665D+02 E-N=-2.482271893917D+03 KE= 4.957891673604D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163931 29.027138 2 O -19.163878 29.027141 3 O -10.286458 15.889738 4 O -10.242682 15.882573 5 O -10.242147 15.893708 6 O -10.187143 15.884975 7 O -10.187112 15.885998 8 O -10.186832 15.885246 9 O -10.186667 15.891352 10 O -10.168971 15.876899 11 O -10.168461 15.886263 12 O -1.082302 2.281186 13 O -0.993388 2.765546 14 O -0.837187 1.387760 15 O -0.757769 1.701626 16 O -0.738124 1.479135 17 O -0.733939 1.508619 18 O -0.638596 1.878900 19 O -0.608261 1.658252 20 O -0.605050 1.474411 21 O -0.588934 1.404250 22 O -0.528070 1.220370 23 O -0.500991 1.094767 24 O -0.491872 1.131486 25 O -0.473676 1.379853 26 O -0.455840 1.073728 27 O -0.443110 1.579159 28 O -0.425377 1.499292 29 O -0.410442 1.463079 30 O -0.399146 1.225081 31 O -0.392706 1.412816 32 O -0.383717 1.619060 33 O -0.360422 1.478048 34 O -0.355807 1.406775 35 O -0.342287 2.176065 36 O -0.331821 1.831786 37 O -0.323120 1.599401 38 O -0.319419 1.390301 39 O -0.273356 1.543114 40 O -0.198840 1.477063 41 O -0.186872 1.722623 42 V 0.005929 1.530693 43 V 0.019099 1.559237 44 V 0.078061 0.905413 45 V 0.101093 1.301810 46 V 0.106975 1.765891 47 V 0.113313 0.960030 48 V 0.129688 1.412808 49 V 0.136534 1.020783 50 V 0.141432 1.650637 51 V 0.145591 1.326945 52 V 0.165784 1.506787 53 V 0.171162 1.266020 54 V 0.177467 2.081749 55 V 0.186038 1.325443 56 V 0.193996 1.257334 57 V 0.201062 1.189941 58 V 0.204916 1.857738 59 V 0.242635 1.294921 60 V 0.243548 1.344102 61 V 0.246200 1.479840 62 V 0.309026 1.659812 63 V 0.313260 1.479071 64 V 0.327755 1.969962 65 V 0.360821 2.360493 66 V 0.434716 1.985393 67 V 0.467520 1.773606 68 V 0.477452 1.914366 69 V 0.497646 1.773101 70 V 0.506204 2.037280 71 V 0.524938 2.185318 72 V 0.535787 2.539168 73 V 0.537508 1.838518 74 V 0.567291 1.920444 75 V 0.568559 2.043471 76 V 0.577408 1.970602 77 V 0.583394 2.334081 78 V 0.604430 2.045861 79 V 0.641472 2.022228 80 V 0.652265 2.614780 81 V 0.659474 2.489235 82 V 0.688203 2.482605 83 V 0.702205 2.264538 84 V 0.726624 2.406892 85 V 0.744910 2.523392 86 V 0.774381 2.631627 87 V 0.775897 2.353494 88 V 0.801068 2.692992 89 V 0.816248 2.476478 90 V 0.837219 2.554428 91 V 0.837932 2.585337 92 V 0.848574 2.555577 93 V 0.848765 2.769784 94 V 0.863246 2.746170 95 V 0.864896 2.527279 96 V 0.880491 2.371413 97 V 0.884225 2.798436 98 V 0.892384 2.699314 99 V 0.893244 2.452219 100 V 0.907818 2.747384 101 V 0.938219 2.572022 102 V 0.944826 2.524576 103 V 0.954399 2.755097 104 V 0.962557 2.529965 105 V 0.982524 2.441710 106 V 1.029857 2.690014 107 V 1.064445 2.450864 108 V 1.086247 2.994015 109 V 1.122043 2.877284 110 V 1.144905 2.503372 111 V 1.147201 2.553956 112 V 1.196571 2.585899 113 V 1.224698 2.451568 114 V 1.231761 2.876544 115 V 1.245482 2.478539 116 V 1.297422 2.511388 117 V 1.344866 2.607425 118 V 1.374650 3.124140 119 V 1.431262 2.578122 120 V 1.440126 2.656750 121 V 1.463561 2.576162 122 V 1.476337 2.705557 123 V 1.480440 2.654455 124 V 1.543885 2.793695 125 V 1.580733 2.915869 126 V 1.633085 2.802610 127 V 1.652799 2.866637 128 V 1.657507 2.802620 129 V 1.710550 2.860731 130 V 1.726726 2.975180 131 V 1.756305 2.871147 132 V 1.763781 3.101071 133 V 1.787087 3.000167 134 V 1.854108 3.079381 135 V 1.867166 3.244040 136 V 1.890522 3.359333 137 V 1.904258 3.244888 138 V 1.937035 3.850788 139 V 1.971093 3.351419 140 V 1.985228 3.390131 141 V 1.994325 3.626891 142 V 2.016971 3.348552 143 V 2.027829 3.710177 144 V 2.029064 3.573899 145 V 2.070516 3.515223 146 V 2.094949 3.415747 147 V 2.120199 3.509877 148 V 2.152125 3.660100 149 V 2.172410 3.668701 150 V 2.198729 3.524781 151 V 2.241576 3.550196 152 V 2.248873 3.642928 153 V 2.288182 3.667016 154 V 2.297459 3.636213 155 V 2.319312 3.622379 156 V 2.328101 3.671588 157 V 2.367116 3.732814 158 V 2.406995 3.698373 159 V 2.410517 3.830525 160 V 2.447954 3.862676 161 V 2.458533 3.838779 162 V 2.462216 3.861175 163 V 2.515057 3.921166 164 V 2.548451 4.010660 165 V 2.594685 4.321085 166 V 2.632889 4.380260 167 V 2.658507 4.255509 168 V 2.685543 4.264784 169 V 2.695464 4.394560 170 V 2.700909 4.328867 171 V 2.735178 4.248742 172 V 2.755507 4.280792 173 V 2.839758 4.447453 174 V 2.853374 4.627073 175 V 2.869583 4.634581 176 V 2.939293 4.756056 177 V 3.125332 4.954172 178 V 3.132953 4.821491 179 V 4.016004 10.859627 180 V 4.118449 10.602742 181 V 4.151362 10.153192 182 V 4.247197 10.260381 183 V 4.287180 10.375013 184 V 4.389977 10.568805 185 V 4.421292 10.507498 186 V 4.464740 10.424838 187 V 4.521893 10.546732 188 V 4.645705 10.712712 189 V 4.892698 11.636637 Total kinetic energy from orbitals= 4.957891673604D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 -0.027 173.588 16.433 0.027 165.686 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004983751 -0.015266806 0.013689854 2 6 -0.011006328 -0.001636974 -0.018262063 3 6 -0.011018823 0.001653374 -0.018275040 4 6 0.004934045 0.015283438 0.013709921 5 1 -0.001481806 0.000387798 -0.000136906 6 1 -0.001472565 -0.000388585 -0.000143426 7 6 0.014050678 0.008930544 -0.000078402 8 1 -0.000771635 0.000218125 0.004947111 9 1 -0.005674933 -0.002513740 -0.003758867 10 6 0.014051286 -0.008910571 -0.000114335 11 1 -0.000764359 -0.000225106 0.004951504 12 1 -0.005672314 0.002515274 -0.003755068 13 1 0.001652345 -0.000170652 0.003615378 14 1 0.001655679 0.000141926 0.003613384 15 6 -0.004293355 -0.014659559 0.020486655 16 1 -0.000363507 0.003912850 -0.011790686 17 6 -0.004285871 0.014642443 0.020487869 18 1 -0.000359344 -0.003919623 -0.011760991 19 8 -0.003995331 0.018071992 -0.000457806 20 8 -0.003987866 -0.018080211 -0.000486024 21 6 0.022883478 0.000021946 -0.021286275 22 1 -0.000565366 -0.000005865 0.007630234 23 1 -0.008497860 -0.000002016 -0.002826020 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883478 RMS 0.009299924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476032 RMS 0.003591807 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10657 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26152 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31515 0.31911 Eigenvalues --- 0.32176 0.32741 0.33970 0.35267 0.35277 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.55218 0.55157 -0.18634 0.18632 0.14242 D72 R18 D1 D29 D4 1 -0.14226 -0.13193 0.12186 -0.12178 0.12044 RFO step: Lambda0=4.223701557D-03 Lambda=-1.19704974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929329 RMS(Int)= 0.00049661 Iteration 2 RMS(Cart)= 0.00048868 RMS(Int)= 0.00016074 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 0.01191 0.00000 -0.00455 -0.00469 2.61900 R2 2.66068 -0.01158 0.00000 0.00277 0.00248 2.66316 R3 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R4 2.85374 0.00361 0.00000 0.00560 0.00556 2.85930 R5 2.05837 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R6 4.04606 0.00083 0.00000 0.18393 0.18405 4.23011 R7 2.62348 0.01193 0.00000 -0.00446 -0.00460 2.61888 R8 2.85361 0.00362 0.00000 0.00567 0.00562 2.85923 R9 2.05829 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R10 4.04947 0.00083 0.00000 0.18328 0.18341 4.23287 R11 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R12 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R15 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R16 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R17 2.02804 0.00531 0.00000 0.00890 0.00890 2.03695 R18 2.64436 0.00248 0.00000 -0.02289 -0.02274 2.62163 R19 2.66711 -0.00893 0.00000 -0.03072 -0.03080 2.63631 R20 2.02819 0.00529 0.00000 0.00883 0.00883 2.03702 R21 2.66743 -0.00893 0.00000 -0.03082 -0.03090 2.63653 R22 2.74596 -0.01548 0.00000 -0.04369 -0.04349 2.70247 R23 2.74582 -0.01548 0.00000 -0.04365 -0.04345 2.70237 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 A1 2.06016 -0.00030 0.00000 0.00497 0.00481 2.06497 A2 2.10993 -0.00011 0.00000 -0.00750 -0.00758 2.10235 A3 2.09699 0.00015 0.00000 -0.00217 -0.00229 2.09470 A4 2.09429 0.00006 0.00000 0.00592 0.00607 2.10036 A5 2.09648 -0.00077 0.00000 -0.00751 -0.00765 2.08883 A6 1.70275 0.00252 0.00000 0.00309 0.00310 1.70585 A7 2.01601 -0.00079 0.00000 0.00428 0.00427 2.02028 A8 1.66269 0.00101 0.00000 -0.01275 -0.01291 1.64978 A9 1.71212 0.00002 0.00000 0.00308 0.00327 1.71539 A10 2.09458 0.00006 0.00000 0.00584 0.00599 2.10058 A11 2.09665 -0.00076 0.00000 -0.00756 -0.00771 2.08895 A12 1.70200 0.00252 0.00000 0.00322 0.00324 1.70524 A13 2.01609 -0.00078 0.00000 0.00427 0.00426 2.02034 A14 1.66206 0.00102 0.00000 -0.01263 -0.01279 1.64927 A15 1.71219 0.00001 0.00000 0.00315 0.00334 1.71553 A16 2.06027 -0.00029 0.00000 0.00498 0.00482 2.06509 A17 2.09691 0.00015 0.00000 -0.00213 -0.00225 2.09466 A18 2.10992 -0.00012 0.00000 -0.00754 -0.00762 2.10231 A19 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93071 A20 1.87869 0.00169 0.00000 0.00319 0.00325 1.88194 A21 1.96885 -0.00150 0.00000 -0.00029 -0.00049 1.96836 A22 1.83859 -0.00054 0.00000 -0.00058 -0.00060 1.83798 A23 1.92719 0.00171 0.00000 0.00915 0.00913 1.93632 A24 1.90599 0.00023 0.00000 -0.00328 -0.00314 1.90285 A25 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A26 1.93895 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A27 1.87872 0.00170 0.00000 0.00322 0.00328 1.88200 A28 1.92719 0.00171 0.00000 0.00917 0.00916 1.93635 A29 1.90600 0.00022 0.00000 -0.00330 -0.00316 1.90284 A30 1.83854 -0.00054 0.00000 -0.00059 -0.00061 1.83793 A31 1.53259 0.00227 0.00000 0.00145 0.00061 1.53320 A32 1.88229 -0.00062 0.00000 -0.00884 -0.00862 1.87367 A33 1.77885 0.00558 0.00000 0.01674 0.01665 1.79550 A34 2.29985 -0.00319 0.00000 -0.03821 -0.03829 2.26156 A35 1.94739 0.00303 0.00000 0.03836 0.03849 1.98588 A36 1.90629 -0.00306 0.00000 -0.00137 -0.00145 1.90484 A37 1.88280 -0.00060 0.00000 -0.00886 -0.00864 1.87416 A38 1.53371 0.00226 0.00000 0.00117 0.00034 1.53405 A39 1.77895 0.00558 0.00000 0.01668 0.01659 1.79554 A40 2.29927 -0.00320 0.00000 -0.03805 -0.03813 2.26114 A41 1.90611 -0.00307 0.00000 -0.00135 -0.00143 1.90467 A42 1.94716 0.00302 0.00000 0.03839 0.03852 1.98568 A43 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86696 A44 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A45 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01878 0.01839 1.90450 A47 1.89735 0.00171 0.00000 0.01535 0.01504 1.91239 A48 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A49 1.89746 0.00171 0.00000 0.01534 0.01503 1.91250 A50 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 D1 -0.61894 -0.00355 0.00000 0.01827 0.01823 -0.60071 D2 2.95086 0.00061 0.00000 0.01006 0.01001 2.96087 D3 1.13639 -0.00079 0.00000 0.00655 0.00635 1.14274 D4 2.71424 -0.00202 0.00000 0.04616 0.04617 2.76041 D5 0.00085 0.00214 0.00000 0.03795 0.03795 0.03881 D6 -1.81361 0.00074 0.00000 0.03445 0.03429 -1.77932 D7 0.00032 0.00000 0.00000 -0.00006 -0.00006 0.00026 D8 -2.95130 0.00154 0.00000 0.02818 0.02831 -2.92298 D9 2.95179 -0.00154 0.00000 -0.02835 -0.02848 2.92332 D10 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00007 D11 2.76390 0.00297 0.00000 -0.01359 -0.01363 2.75027 D12 -1.51473 0.00251 0.00000 -0.01687 -0.01688 -1.53160 D13 0.58915 0.00301 0.00000 -0.01898 -0.01890 0.57024 D14 -0.78699 -0.00101 0.00000 -0.00856 -0.00856 -0.79555 D15 1.21756 -0.00147 0.00000 -0.01184 -0.01181 1.20575 D16 -2.96175 -0.00097 0.00000 -0.01396 -0.01384 -2.97559 D17 0.98587 -0.00062 0.00000 -0.01073 -0.01064 0.97523 D18 2.99043 -0.00109 0.00000 -0.01401 -0.01389 2.97654 D19 -1.18888 -0.00058 0.00000 -0.01612 -0.01592 -1.20480 D20 -0.99916 0.00063 0.00000 0.00377 0.00366 -0.99550 D21 2.95447 0.00331 0.00000 0.04668 0.04663 3.00110 D22 1.00674 -0.00050 0.00000 0.00643 0.00620 1.01294 D23 1.11692 0.00138 0.00000 0.00773 0.00774 1.12466 D24 -1.21263 0.00407 0.00000 0.05065 0.05071 -1.16192 D25 3.12282 0.00025 0.00000 0.01040 0.01028 3.13310 D26 -3.12878 0.00079 0.00000 0.01004 0.01003 -3.11875 D27 0.82486 0.00347 0.00000 0.05295 0.05300 0.87785 D28 -1.12288 -0.00034 0.00000 0.01271 0.01256 -1.11031 D29 0.61819 0.00354 0.00000 -0.01818 -0.01815 0.60005 D30 -2.71486 0.00202 0.00000 -0.04601 -0.04603 -2.76089 D31 -2.95013 -0.00062 0.00000 -0.01033 -0.01028 -2.96042 D32 0.00000 -0.00214 0.00000 -0.03816 -0.03816 -0.03817 D33 -1.13601 0.00078 0.00000 -0.00666 -0.00646 -1.14247 D34 1.81412 -0.00074 0.00000 -0.03450 -0.03434 1.77978 D35 -0.58808 -0.00300 0.00000 0.01890 0.01882 -0.56925 D36 -2.76282 -0.00297 0.00000 0.01349 0.01353 -2.74929 D37 1.51585 -0.00251 0.00000 0.01677 0.01678 1.53263 D38 2.96139 0.00098 0.00000 0.01422 0.01410 2.97550 D39 0.78664 0.00101 0.00000 0.00881 0.00881 0.79545 D40 -1.21786 0.00147 0.00000 0.01209 0.01205 -1.20581 D41 1.18875 0.00059 0.00000 0.01625 0.01605 1.20480 D42 -0.98600 0.00062 0.00000 0.01084 0.01076 -0.97524 D43 -2.99050 0.00109 0.00000 0.01411 0.01400 -2.97651 D44 -2.95412 -0.00332 0.00000 -0.04672 -0.04667 -3.00080 D45 0.99947 -0.00063 0.00000 -0.00380 -0.00369 0.99579 D46 -1.00640 0.00050 0.00000 -0.00647 -0.00623 -1.01263 D47 1.21295 -0.00406 0.00000 -0.05067 -0.05074 1.16222 D48 -1.11663 -0.00138 0.00000 -0.00774 -0.00775 -1.12438 D49 -3.12250 -0.00025 0.00000 -0.01042 -0.01029 -3.13280 D50 -0.82450 -0.00347 0.00000 -0.05300 -0.05305 -0.87755 D51 3.12910 -0.00079 0.00000 -0.01008 -0.01006 3.11904 D52 1.12323 0.00034 0.00000 -0.01275 -0.01260 1.11062 D53 -0.00060 0.00000 0.00000 0.00005 0.00005 -0.00055 D54 2.18057 -0.00176 0.00000 -0.00409 -0.00417 2.17640 D55 -2.08885 -0.00132 0.00000 -0.00155 -0.00159 -2.09045 D56 -2.18180 0.00176 0.00000 0.00420 0.00428 -2.17752 D57 -0.00063 0.00000 0.00000 0.00006 0.00006 -0.00057 D58 2.01314 0.00044 0.00000 0.00260 0.00263 2.01577 D59 2.08758 0.00132 0.00000 0.00165 0.00169 2.08927 D60 -2.01444 -0.00044 0.00000 -0.00250 -0.00253 -2.01697 D61 -0.00067 0.00000 0.00000 0.00004 0.00004 -0.00063 D62 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D63 1.80839 0.00091 0.00000 -0.02797 -0.02764 1.78075 D64 -1.92039 -0.00473 0.00000 -0.01435 -0.01430 -1.93469 D65 -1.80696 -0.00092 0.00000 0.02758 0.02725 -1.77971 D66 0.00162 0.00000 0.00000 -0.00040 -0.00040 0.00122 D67 2.55603 -0.00564 0.00000 0.01321 0.01294 2.56896 D68 1.91972 0.00472 0.00000 0.01444 0.01439 1.93411 D69 -2.55488 0.00563 0.00000 -0.01354 -0.01326 -2.56813 D70 -0.00047 0.00000 0.00000 0.00008 0.00008 -0.00039 D71 1.89205 0.00058 0.00000 0.01086 0.01094 1.90299 D72 -2.77882 0.00602 0.00000 0.02796 0.02805 -2.75077 D73 -0.09610 -0.00018 0.00000 0.01340 0.01330 -0.08280 D74 -1.89185 -0.00059 0.00000 -0.01094 -0.01102 -1.90287 D75 0.09685 0.00019 0.00000 -0.01352 -0.01343 0.08342 D76 2.77781 -0.00602 0.00000 -0.02774 -0.02783 2.74998 D77 0.15247 0.00084 0.00000 -0.02005 -0.02005 0.13242 D78 2.17534 0.00393 0.00000 0.01704 0.01732 2.19266 D79 -1.88918 -0.00396 0.00000 -0.05219 -0.05241 -1.94159 D80 -0.15275 -0.00084 0.00000 0.02009 0.02010 -0.13265 D81 -2.17561 -0.00393 0.00000 -0.01700 -0.01727 -2.19288 D82 1.88882 0.00396 0.00000 0.05225 0.05247 1.94129 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190810 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.001330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656436 0.703749 1.486031 2 6 0 1.031376 1.361925 0.325431 3 6 0 1.033079 -1.362169 0.324182 4 6 0 0.657184 -0.705533 1.485268 5 1 0 0.179360 1.246857 2.297855 6 1 0 0.180610 -1.249991 2.296495 7 6 0 2.098120 0.777158 -0.574293 8 1 0 2.001090 1.171089 -1.597076 9 1 0 3.076221 1.136601 -0.215626 10 6 0 2.098793 -0.775283 -0.575323 11 1 0 2.001519 -1.167967 -1.598568 12 1 0 3.077440 -1.134341 -0.217745 13 1 0 0.881743 -2.437087 0.239436 14 1 0 0.879258 2.436853 0.242046 15 6 0 -0.672425 -0.693206 -0.964644 16 1 0 -0.319591 -1.379410 -1.717315 17 6 0 -0.672469 0.694099 -0.963643 18 1 0 -0.320464 1.381088 -1.716040 19 8 0 -1.789080 -1.151144 -0.264922 20 8 0 -1.789583 1.150774 -0.263599 21 6 0 -2.441772 -0.000607 0.278585 22 1 0 -3.493597 -0.000658 -0.037795 23 1 0 -2.338691 -0.001272 1.370558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385917 0.000000 3 C 2.399952 2.724095 0.000000 4 C 1.409282 2.399921 1.385853 0.000000 5 H 1.087026 2.151657 3.381011 2.168049 0.000000 6 H 2.168032 3.380976 2.151582 1.087036 2.496849 7 C 2.515706 1.513076 2.553094 2.918298 3.485899 8 H 3.395887 2.161665 3.323503 3.850797 4.300573 9 H 2.989709 2.127183 3.272564 3.483998 3.836867 10 C 2.918408 2.553114 1.513040 2.515778 4.003551 11 H 3.850626 3.323147 2.161610 3.395752 4.932925 12 H 3.484636 3.273035 2.127206 2.990280 4.516327 13 H 3.386682 3.802930 1.088822 2.144949 4.278069 14 H 2.144947 1.088836 3.803022 3.386666 2.476348 15 C 3.118198 2.964927 2.239939 2.787487 3.890152 16 H 3.943806 3.675981 2.449025 3.415368 4.823673 17 C 2.786931 2.238480 2.965742 3.118351 3.415922 18 H 3.415608 2.448559 3.676961 3.944383 4.047122 19 O 3.533696 3.823480 2.890701 3.040714 4.024051 20 O 3.040402 2.889524 3.824629 3.534272 3.232184 21 C 3.398962 3.731146 3.732361 3.399491 3.536093 22 H 4.476719 4.739615 4.740837 4.477226 4.527932 23 H 3.079152 3.782585 3.783619 3.079677 2.959440 6 7 8 9 10 6 H 0.000000 7 C 4.003449 0.000000 8 H 4.933120 1.100310 0.000000 9 H 4.515655 1.102054 1.750857 0.000000 10 C 3.485988 1.552441 2.200429 2.177165 0.000000 11 H 4.300460 2.200450 2.339057 2.894572 1.100315 12 H 3.837500 2.177158 2.894147 2.270942 1.102059 13 H 2.476343 3.531727 4.200553 4.218301 2.215093 14 H 4.278047 2.215090 2.498606 2.593601 3.531738 15 C 3.416534 3.160738 3.320128 4.238109 2.799635 16 H 4.046927 3.435493 3.450372 4.485189 2.741842 17 C 3.890467 2.799046 2.788669 3.848119 3.160660 18 H 4.824323 2.741873 2.334066 3.721356 3.435691 19 O 3.232693 4.350216 4.640343 5.376556 3.918312 20 O 4.024849 3.917953 4.018429 4.866061 4.350440 21 C 3.536921 4.684330 4.962862 5.655594 4.684657 22 H 4.528746 5.670991 5.830604 6.669895 5.671314 23 H 2.960327 4.906495 5.386556 5.756041 4.906813 11 12 13 14 15 11 H 0.000000 12 H 1.750831 0.000000 13 H 2.498564 2.593694 0.000000 14 H 4.200245 4.218630 4.873941 0.000000 15 C 2.788770 3.848889 2.627997 3.696091 0.000000 16 H 2.333745 3.721370 2.527995 4.454234 1.077906 17 C 3.319734 4.238086 3.696932 2.626544 1.387305 18 H 3.450085 4.485312 4.455070 2.527464 2.234092 19 O 4.018400 4.866777 3.006879 4.500085 1.395076 20 O 4.640168 5.376966 4.501308 3.005393 2.267105 21 C 4.962789 5.656271 4.121131 4.119683 2.270661 22 H 5.830517 6.670543 5.015640 5.014144 3.049210 23 H 5.386493 5.756825 4.193308 4.192039 2.950997 16 17 18 19 20 16 H 0.000000 17 C 2.234275 0.000000 18 H 2.760498 1.077943 0.000000 19 O 2.078689 2.267146 3.267227 0.000000 20 O 3.267414 1.395190 2.078687 2.301918 0.000000 21 C 3.223099 2.270722 3.222973 1.430085 1.430032 22 H 3.846564 3.049368 3.846362 2.068957 2.068925 23 H 3.938399 2.950988 3.938432 2.073420 2.073451 21 22 23 21 C 0.000000 22 H 1.098377 0.000000 23 H 1.096828 1.821336 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 0.700009 0.703931 1.465852 2 6 0 1.041509 1.361913 0.294867 3 6 0 1.043017 -1.362181 0.293975 4 6 0 0.700653 -0.705351 1.465278 5 1 0 0.246471 1.247188 2.290958 6 1 0 0.247536 -1.249660 2.289935 7 6 0 2.081946 0.776947 -0.635028 8 1 0 1.955612 1.170734 -1.654661 9 1 0 3.069963 1.136382 -0.304646 10 6 0 2.082498 -0.775494 -0.635846 11 1 0 1.955862 -1.168322 -1.655817 12 1 0 3.070988 -1.134560 -0.306461 13 1 0 0.889248 -2.437102 0.213769 14 1 0 0.887122 2.436838 0.215724 15 6 0 -0.698750 -0.693301 -0.945450 16 1 0 -0.367713 -1.379638 -1.707839 17 6 0 -0.698685 0.694004 -0.944654 18 1 0 -0.368389 1.380860 -1.706950 19 8 0 -1.794880 -1.151067 -0.213886 20 8 0 -1.795212 1.150851 -0.212892 21 6 0 -2.431632 -0.000409 0.347966 22 1 0 -3.492107 -0.000441 0.061917 23 1 0 -2.297240 -0.000920 1.436529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376613 1.0404392 0.9659668 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9160405307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000077 -0.013843 0.000027 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.489121910 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002930487 -0.004716029 0.004933510 2 6 -0.004611931 -0.000720005 -0.006806238 3 6 -0.004627525 0.000732882 -0.006818048 4 6 0.002915922 0.004719328 0.004937928 5 1 -0.000909250 0.000056836 -0.000291780 6 1 -0.000905268 -0.000057399 -0.000292674 7 6 0.004727669 0.002883703 0.000227021 8 1 -0.000435870 0.000033286 0.001382628 9 1 -0.001481845 -0.000605827 -0.001115872 10 6 0.004726751 -0.002878846 0.000217219 11 1 -0.000433158 -0.000034593 0.001383463 12 1 -0.001481338 0.000605641 -0.001114539 13 1 0.000909608 -0.000177379 0.001932087 14 1 0.000907879 0.000168374 0.001928435 15 6 -0.000425107 -0.006652992 0.006966224 16 1 -0.000165815 0.002437786 -0.004647619 17 6 -0.000443282 0.006639630 0.006958538 18 1 -0.000154356 -0.002437297 -0.004634961 19 8 -0.001790219 0.004434571 -0.000186646 20 8 -0.001791079 -0.004435811 -0.000191479 21 6 0.005970922 0.000006434 -0.006587833 22 1 -0.000466794 -0.000001858 0.002492280 23 1 -0.002966400 -0.000000434 -0.000671643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006966224 RMS 0.003213027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003897249 RMS 0.001175696 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26145 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35267 0.35277 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 0.55932 0.55876 0.17959 -0.17958 0.14578 D72 R18 D1 D29 D4 1 -0.14567 -0.12718 0.11964 -0.11957 0.11609 RFO step: Lambda0=5.929564006D-04 Lambda=-2.37145691D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506615 RMS(Int)= 0.00048851 Iteration 2 RMS(Cart)= 0.00053777 RMS(Int)= 0.00009795 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61900 0.00389 0.00000 -0.00458 -0.00463 2.61438 R2 2.66316 -0.00350 0.00000 0.00357 0.00346 2.66662 R3 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R4 2.85930 0.00122 0.00000 0.00293 0.00293 2.86223 R5 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R6 4.23011 0.00085 0.00000 0.11193 0.11196 4.34208 R7 2.61888 0.00390 0.00000 -0.00443 -0.00448 2.61441 R8 2.85923 0.00122 0.00000 0.00301 0.00301 2.86224 R9 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R10 4.23287 0.00084 0.00000 0.10953 0.10956 4.34243 R11 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R12 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00188 0.00000 -0.00628 -0.00628 2.07630 R14 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R15 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R16 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R17 2.03695 0.00164 0.00000 0.00464 0.00464 2.04159 R18 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R19 2.63631 -0.00147 0.00000 -0.01128 -0.01129 2.62502 R20 2.03702 0.00163 0.00000 0.00456 0.00456 2.04158 R21 2.63653 -0.00146 0.00000 -0.01151 -0.01153 2.62500 R22 2.70247 -0.00360 0.00000 -0.01196 -0.01192 2.69055 R23 2.70237 -0.00360 0.00000 -0.01184 -0.01180 2.69057 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06497 -0.00011 0.00000 0.00324 0.00318 2.06815 A2 2.10235 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A3 2.09470 0.00005 0.00000 -0.00334 -0.00353 2.09117 A4 2.10036 -0.00010 0.00000 0.00322 0.00327 2.10363 A5 2.08883 -0.00032 0.00000 -0.00964 -0.00974 2.07909 A6 1.70585 0.00112 0.00000 0.00213 0.00216 1.70801 A7 2.02028 -0.00020 0.00000 0.00411 0.00414 2.02442 A8 1.64978 0.00032 0.00000 -0.00934 -0.00942 1.64036 A9 1.71539 0.00007 0.00000 0.01325 0.01333 1.72872 A10 2.10058 -0.00011 0.00000 0.00305 0.00311 2.10368 A11 2.08895 -0.00032 0.00000 -0.00976 -0.00987 2.07908 A12 1.70524 0.00112 0.00000 0.00263 0.00266 1.70790 A13 2.02034 -0.00020 0.00000 0.00402 0.00405 2.02439 A14 1.64927 0.00032 0.00000 -0.00896 -0.00904 1.64022 A15 1.71553 0.00007 0.00000 0.01332 0.01341 1.72894 A16 2.06509 -0.00011 0.00000 0.00313 0.00307 2.06816 A17 2.09466 0.00005 0.00000 -0.00329 -0.00348 2.09118 A18 2.10231 -0.00008 0.00000 -0.00572 -0.00588 2.09642 A19 1.93071 -0.00058 0.00000 -0.00581 -0.00579 1.92493 A20 1.88194 0.00060 0.00000 0.00303 0.00306 1.88499 A21 1.96836 -0.00044 0.00000 0.00029 0.00020 1.96857 A22 1.83798 -0.00014 0.00000 0.00027 0.00026 1.83824 A23 1.93632 0.00054 0.00000 0.00175 0.00175 1.93807 A24 1.90285 0.00005 0.00000 0.00064 0.00067 1.90353 A25 1.96837 -0.00044 0.00000 0.00026 0.00018 1.96855 A26 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92489 A27 1.88200 0.00060 0.00000 0.00302 0.00304 1.88504 A28 1.93635 0.00055 0.00000 0.00174 0.00174 1.93809 A29 1.90284 0.00004 0.00000 0.00066 0.00070 1.90354 A30 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A31 1.53320 0.00095 0.00000 0.01067 0.01032 1.54353 A32 1.87367 -0.00034 0.00000 -0.00497 -0.00490 1.86877 A33 1.79550 0.00236 0.00000 0.01212 0.01212 1.80763 A34 2.26156 -0.00151 0.00000 -0.03815 -0.03811 2.22344 A35 1.98588 0.00117 0.00000 0.02795 0.02788 2.01376 A36 1.90484 -0.00104 0.00000 0.00219 0.00205 1.90689 A37 1.87416 -0.00033 0.00000 -0.00546 -0.00539 1.86876 A38 1.53405 0.00094 0.00000 0.00986 0.00949 1.54353 A39 1.79554 0.00236 0.00000 0.01196 0.01195 1.80749 A40 2.26114 -0.00151 0.00000 -0.03770 -0.03766 2.22347 A41 1.90467 -0.00104 0.00000 0.00237 0.00225 1.90692 A42 1.98568 0.00117 0.00000 0.02813 0.02808 2.01376 A43 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A44 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A46 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A47 1.91239 0.00062 0.00000 0.00449 0.00453 1.91692 A48 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A49 1.91250 0.00062 0.00000 0.00438 0.00442 1.91691 A50 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 D1 -0.60071 -0.00134 0.00000 0.01236 0.01235 -0.58836 D2 2.96087 0.00040 0.00000 0.01769 0.01762 2.97850 D3 1.14274 -0.00029 0.00000 0.00340 0.00332 1.14606 D4 2.76041 -0.00062 0.00000 0.04266 0.04267 2.80309 D5 0.03881 0.00112 0.00000 0.04799 0.04795 0.08676 D6 -1.77932 0.00043 0.00000 0.03370 0.03364 -1.74568 D7 0.00026 0.00000 0.00000 -0.00032 -0.00031 -0.00006 D8 -2.92298 0.00073 0.00000 0.03035 0.03041 -2.89258 D9 2.92332 -0.00073 0.00000 -0.03080 -0.03086 2.89246 D10 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D11 2.75027 0.00111 0.00000 -0.01457 -0.01457 2.73570 D12 -1.53160 0.00098 0.00000 -0.01561 -0.01560 -1.54721 D13 0.57024 0.00117 0.00000 -0.01259 -0.01257 0.55768 D14 -0.79555 -0.00059 0.00000 -0.02287 -0.02289 -0.81844 D15 1.20575 -0.00072 0.00000 -0.02392 -0.02392 1.18183 D16 -2.97559 -0.00053 0.00000 -0.02089 -0.02089 -2.99647 D17 0.97523 -0.00039 0.00000 -0.01199 -0.01196 0.96327 D18 2.97654 -0.00051 0.00000 -0.01303 -0.01300 2.96354 D19 -1.20480 -0.00032 0.00000 -0.01001 -0.00996 -1.21476 D20 -0.99550 0.00027 0.00000 0.00269 0.00265 -0.99285 D21 3.00110 0.00161 0.00000 0.04052 0.04052 3.04163 D22 1.01294 0.00004 0.00000 0.00858 0.00841 1.02134 D23 1.12466 0.00043 0.00000 0.00442 0.00443 1.12909 D24 -1.16192 0.00176 0.00000 0.04225 0.04230 -1.11962 D25 3.13310 0.00019 0.00000 0.01031 0.01018 -3.13990 D26 -3.11875 0.00030 0.00000 0.00887 0.00886 -3.10989 D27 0.87785 0.00164 0.00000 0.04671 0.04673 0.92458 D28 -1.11031 0.00007 0.00000 0.01477 0.01461 -1.09570 D29 0.60005 0.00134 0.00000 -0.01177 -0.01176 0.58829 D30 -2.76089 0.00062 0.00000 -0.04225 -0.04226 -2.80314 D31 -2.96042 -0.00040 0.00000 -0.01819 -0.01812 -2.97853 D32 -0.03817 -0.00112 0.00000 -0.04867 -0.04861 -0.08678 D33 -1.14247 0.00029 0.00000 -0.00352 -0.00344 -1.14591 D34 1.77978 -0.00043 0.00000 -0.03400 -0.03394 1.74584 D35 -0.56925 -0.00117 0.00000 0.01203 0.01201 -0.55724 D36 -2.74929 -0.00111 0.00000 0.01405 0.01405 -2.73524 D37 1.53263 -0.00098 0.00000 0.01506 0.01506 1.54769 D38 2.97550 0.00053 0.00000 0.02139 0.02138 2.99688 D39 0.79545 0.00059 0.00000 0.02340 0.02342 0.81888 D40 -1.20581 0.00072 0.00000 0.02441 0.02443 -1.18138 D41 1.20480 0.00033 0.00000 0.01024 0.01019 1.21499 D42 -0.97524 0.00039 0.00000 0.01226 0.01223 -0.96301 D43 -2.97651 0.00052 0.00000 0.01327 0.01323 -2.96327 D44 -3.00080 -0.00161 0.00000 -0.04067 -0.04066 -3.04146 D45 0.99579 -0.00028 0.00000 -0.00277 -0.00274 0.99305 D46 -1.01263 -0.00004 0.00000 -0.00872 -0.00855 -1.02117 D47 1.16222 -0.00176 0.00000 -0.04239 -0.04244 1.11978 D48 -1.12438 -0.00043 0.00000 -0.00450 -0.00451 -1.12890 D49 -3.13280 -0.00019 0.00000 -0.01045 -0.01032 3.14007 D50 -0.87755 -0.00164 0.00000 -0.04684 -0.04685 -0.92440 D51 3.11904 -0.00031 0.00000 -0.00895 -0.00893 3.11011 D52 1.11062 -0.00007 0.00000 -0.01490 -0.01474 1.09588 D53 -0.00055 0.00000 0.00000 0.00026 0.00026 -0.00028 D54 2.17640 -0.00067 0.00000 -0.00588 -0.00591 2.17049 D55 -2.09045 -0.00050 0.00000 -0.00415 -0.00415 -2.09460 D56 -2.17752 0.00068 0.00000 0.00638 0.00640 -2.17112 D57 -0.00057 0.00000 0.00000 0.00023 0.00023 -0.00034 D58 2.01577 0.00017 0.00000 0.00197 0.00198 2.01775 D59 2.08927 0.00051 0.00000 0.00469 0.00470 2.09397 D60 -2.01697 -0.00017 0.00000 -0.00145 -0.00147 -2.01844 D61 -0.00063 0.00000 0.00000 0.00028 0.00028 -0.00035 D62 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D63 1.78075 0.00026 0.00000 -0.00993 -0.00988 1.77087 D64 -1.93469 -0.00208 0.00000 -0.01220 -0.01217 -1.94686 D65 -1.77971 -0.00026 0.00000 0.00864 0.00860 -1.77112 D66 0.00122 0.00000 0.00000 -0.00135 -0.00133 -0.00011 D67 2.56896 -0.00234 0.00000 -0.00362 -0.00362 2.56534 D68 1.93411 0.00208 0.00000 0.01266 0.01263 1.94674 D69 -2.56813 0.00234 0.00000 0.00267 0.00269 -2.56544 D70 -0.00039 0.00000 0.00000 0.00040 0.00040 0.00001 D71 1.90299 0.00032 0.00000 0.03266 0.03264 1.93562 D72 -2.75077 0.00276 0.00000 0.05727 0.05756 -2.69321 D73 -0.08280 -0.00001 0.00000 0.03160 0.03149 -0.05131 D74 -1.90287 -0.00032 0.00000 -0.03275 -0.03272 -1.93558 D75 0.08342 0.00001 0.00000 -0.03224 -0.03213 0.05129 D76 2.74998 -0.00275 0.00000 -0.05643 -0.05667 2.69331 D77 0.13242 0.00015 0.00000 -0.05033 -0.05032 0.08209 D78 2.19266 0.00124 0.00000 -0.02863 -0.02859 2.16406 D79 -1.94159 -0.00148 0.00000 -0.06271 -0.06270 -2.00428 D80 -0.13265 -0.00015 0.00000 0.05057 0.05057 -0.08208 D81 -2.19288 -0.00124 0.00000 0.02886 0.02883 -2.16405 D82 1.94129 0.00147 0.00000 0.06303 0.06301 2.00429 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217502 0.001800 NO RMS Displacement 0.035041 0.001200 NO Predicted change in Energy=-9.744044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705728 0.704791 1.510065 2 6 0 1.065089 1.365666 0.348992 3 6 0 1.066141 -1.365585 0.347387 4 6 0 0.706305 -0.706324 1.509249 5 1 0 0.212865 1.244812 2.315066 6 1 0 0.213938 -1.247684 2.313652 7 6 0 2.110162 0.779910 -0.577724 8 1 0 1.981978 1.174951 -1.594455 9 1 0 3.095141 1.138840 -0.248801 10 6 0 2.110619 -0.777938 -0.578814 11 1 0 1.982320 -1.171646 -1.596050 12 1 0 3.095916 -1.136760 -0.250737 13 1 0 0.924372 -2.443261 0.284000 14 1 0 0.922421 2.443292 0.286802 15 6 0 -0.701296 -0.690729 -0.956897 16 1 0 -0.338836 -1.346302 -1.735373 17 6 0 -0.701670 0.691334 -0.956148 18 1 0 -0.339486 1.347970 -1.733852 19 8 0 -1.813087 -1.149536 -0.261901 20 8 0 -1.813678 1.148818 -0.260656 21 6 0 -2.486572 -0.000810 0.242077 22 1 0 -3.530024 -0.000893 -0.105381 23 1 0 -2.453788 -0.001394 1.338795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383469 0.000000 3 C 2.401702 2.731252 0.000000 4 C 1.411115 2.401680 1.383485 0.000000 5 H 1.087458 2.146239 3.378463 2.167892 0.000000 6 H 2.167895 3.378453 2.146241 1.087456 2.492497 7 C 2.517328 1.514626 2.559093 2.921500 3.490574 8 H 3.389381 2.157323 3.326233 3.847013 4.291736 9 H 2.998550 2.128361 3.277869 3.493123 3.859036 10 C 2.921578 2.559101 1.514632 2.517386 4.008432 11 H 3.846901 3.326026 2.157300 3.389339 4.926162 12 H 3.493527 3.278120 2.128403 2.998844 4.535110 13 H 3.385450 3.812080 1.088808 2.136759 4.270053 14 H 2.136753 1.088806 3.812069 3.385434 2.460423 15 C 3.164348 3.009024 2.297917 2.839623 3.909956 16 H 3.978815 3.697344 2.512414 3.468352 4.839866 17 C 2.839570 2.297727 3.009198 3.164494 3.441447 18 H 3.468307 2.512246 3.697394 3.978883 4.087722 19 O 3.594833 3.870831 2.950910 3.111390 4.059328 20 O 3.111273 2.950592 3.871085 3.595057 3.278786 21 C 3.506630 3.806965 3.807293 3.506842 3.624337 22 H 4.587947 4.815496 4.815820 4.588153 4.628128 23 H 3.242002 3.902699 3.903051 3.242248 3.101157 6 7 8 9 10 6 H 0.000000 7 C 4.008349 0.000000 8 H 4.926299 1.098284 0.000000 9 H 4.534644 1.098729 1.746774 0.000000 10 C 3.490619 1.557849 2.204960 2.179962 0.000000 11 H 4.291704 2.204972 2.346597 2.896860 1.098288 12 H 3.859300 2.179967 2.896626 2.275601 1.098726 13 H 2.460408 3.540833 4.211719 4.222270 2.219218 14 H 4.270055 2.219228 2.504092 2.590208 3.540823 15 C 3.441561 3.195442 3.329745 4.273366 2.838559 16 H 4.087773 3.443620 3.429686 4.491996 2.767760 17 C 3.910207 2.838565 2.800586 3.887978 3.195326 18 H 4.840040 2.767688 2.332072 3.747770 3.443344 19 O 3.279015 4.383422 4.645584 5.415491 3.953984 20 O 4.059742 3.953878 4.023271 4.908844 4.383346 21 C 3.624758 4.734086 4.972243 5.717980 4.734127 22 H 4.628548 5.713533 5.829418 6.724015 5.713562 23 H 3.101668 5.011300 5.446445 5.883129 5.011393 11 12 13 14 15 11 H 0.000000 12 H 1.746763 0.000000 13 H 2.504166 2.590076 0.000000 14 H 4.211448 4.222535 4.886554 0.000000 15 C 2.800284 3.887985 2.693323 3.742370 0.000000 16 H 2.331883 3.747743 2.622380 4.476716 1.080360 17 C 3.329259 4.273312 3.742681 2.692945 1.382063 18 H 3.429028 4.491715 4.476885 2.622057 2.211529 19 O 4.023128 4.909033 3.076591 4.548900 1.389101 20 O 4.645151 5.415541 4.549351 3.075973 2.259664 21 C 4.971978 5.718167 4.195458 4.194862 2.258482 22 H 5.829124 6.724166 5.094940 5.094322 3.033587 23 H 5.446270 5.883442 4.299683 4.299066 2.969278 16 17 18 19 20 16 H 0.000000 17 C 2.211515 0.000000 18 H 2.694273 1.080357 0.000000 19 O 2.093622 2.259652 3.252026 0.000000 20 O 3.252011 1.389088 2.093612 2.298354 0.000000 21 C 3.214566 2.258470 3.214574 1.423779 1.423787 22 H 3.827621 3.033574 3.827647 2.071654 2.071663 23 H 3.966398 2.969269 3.966386 2.071462 2.071466 21 22 23 21 C 0.000000 22 H 1.099781 0.000000 23 H 1.097208 1.801092 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 0.771799 0.705383 1.471853 2 6 0 1.079573 1.365595 0.295680 3 6 0 1.079938 -1.365656 0.295409 4 6 0 0.772021 -0.705732 1.471724 5 1 0 0.315165 1.245924 2.297604 6 1 0 0.315612 -1.246573 2.297401 7 6 0 2.082479 0.779123 -0.676082 8 1 0 1.909515 1.173693 -1.686342 9 1 0 3.081131 1.137971 -0.391251 10 6 0 2.082536 -0.778726 -0.676404 11 1 0 1.909256 -1.172904 -1.686767 12 1 0 3.081306 -1.137630 -0.392072 13 1 0 0.935258 -2.443328 0.238901 14 1 0 0.934536 2.443226 0.239322 15 6 0 -0.743337 -0.691007 -0.929721 16 1 0 -0.415831 -1.347054 -1.723144 17 6 0 -0.743365 0.691056 -0.929654 18 1 0 -0.415805 1.347218 -1.722955 19 8 0 -1.823385 -1.149195 -0.185973 20 8 0 -1.823402 1.149159 -0.185862 21 6 0 -2.473648 -0.000053 0.346737 22 1 0 -3.531454 -0.000049 0.045796 23 1 0 -2.392361 -0.000103 1.440930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282100 1.0116573 0.9431940 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1570765910 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000184 -0.008541 0.000074 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490149330 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390398 -0.000463600 0.000601453 2 6 -0.000537982 0.000003256 -0.000942685 3 6 -0.000536783 0.000007870 -0.000929412 4 6 0.000394300 0.000456519 0.000587014 5 1 0.000032084 -0.000000641 0.000052799 6 1 0.000030909 0.000000477 0.000052998 7 6 0.000506595 0.000108460 0.000203589 8 1 -0.000091755 -0.000019441 0.000022813 9 1 0.000049774 0.000022188 -0.000076659 10 6 0.000497630 -0.000109464 0.000202621 11 1 -0.000089972 0.000020230 0.000022618 12 1 0.000050265 -0.000022294 -0.000074171 13 1 0.000218667 -0.000045835 0.000260259 14 1 0.000224059 0.000047245 0.000263821 15 6 0.000660271 -0.001228983 0.000483011 16 1 -0.000238956 0.000254862 -0.000522425 17 6 0.000675962 0.001223903 0.000496809 18 1 -0.000241047 -0.000255883 -0.000527533 19 8 -0.000616061 0.000155677 0.000094664 20 8 -0.000631454 -0.000157661 0.000094984 21 6 -0.000491873 0.000002360 0.000082281 22 1 -0.000063469 0.000000608 -0.000240662 23 1 -0.000191563 0.000000146 -0.000208186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228983 RMS 0.000400640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851460 RMS 0.000235516 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05192 0.05464 0.07199 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35267 0.35277 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41537 0.41739 0.43851 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 -0.56212 -0.56208 -0.17470 0.17450 0.15440 D76 R18 D29 D1 D35 1 -0.15424 0.12448 0.11765 -0.11758 -0.11194 RFO step: Lambda0=7.359963077D-06 Lambda=-1.89390204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396914 RMS(Int)= 0.00047537 Iteration 2 RMS(Cart)= 0.00056978 RMS(Int)= 0.00011901 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.00052 0.00000 -0.00029 -0.00031 2.61407 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R4 2.86223 0.00019 0.00000 0.00068 0.00071 2.86294 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 4.34208 0.00051 0.00000 0.02033 0.02033 4.36240 R7 2.61441 0.00050 0.00000 -0.00045 -0.00047 2.61394 R8 2.86224 0.00018 0.00000 0.00059 0.00062 2.86286 R9 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R10 4.34243 0.00050 0.00000 0.02236 0.02236 4.36479 R11 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R12 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R13 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R14 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R15 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R16 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R17 2.04159 0.00014 0.00000 0.00085 0.00085 2.04244 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62502 0.00071 0.00000 0.00061 0.00061 2.62563 R20 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R21 2.62500 0.00072 0.00000 0.00089 0.00090 2.62590 R22 2.69055 0.00008 0.00000 0.00006 0.00004 2.69060 R23 2.69057 0.00007 0.00000 -0.00010 -0.00012 2.69045 R24 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.06815 -0.00001 0.00000 0.00059 0.00061 2.06876 A2 2.09644 0.00003 0.00000 0.00037 0.00036 2.09680 A3 2.09117 -0.00003 0.00000 -0.00044 -0.00045 2.09071 A4 2.10363 -0.00013 0.00000 0.00013 0.00012 2.10375 A5 2.07909 -0.00001 0.00000 -0.00181 -0.00184 2.07725 A6 1.70801 0.00034 0.00000 -0.00005 -0.00002 1.70799 A7 2.02442 0.00000 0.00000 -0.00028 -0.00025 2.02417 A8 1.64036 -0.00002 0.00000 -0.00083 -0.00087 1.63949 A9 1.72872 -0.00001 0.00000 0.00577 0.00579 1.73451 A10 2.10368 -0.00012 0.00000 0.00034 0.00033 2.10402 A11 2.07908 -0.00001 0.00000 -0.00172 -0.00175 2.07732 A12 1.70790 0.00034 0.00000 -0.00049 -0.00046 1.70744 A13 2.02439 0.00000 0.00000 -0.00020 -0.00016 2.02423 A14 1.64022 -0.00002 0.00000 -0.00119 -0.00123 1.63899 A15 1.72894 -0.00002 0.00000 0.00566 0.00567 1.73461 A16 2.06816 0.00000 0.00000 0.00072 0.00074 2.06890 A17 2.09118 -0.00003 0.00000 -0.00048 -0.00050 2.09068 A18 2.09642 0.00003 0.00000 0.00033 0.00032 2.09674 A19 1.92493 -0.00007 0.00000 -0.00138 -0.00137 1.92355 A20 1.88499 0.00007 0.00000 0.00081 0.00081 1.88580 A21 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A22 1.83824 0.00000 0.00000 0.00000 -0.00001 1.83823 A23 1.93807 0.00002 0.00000 -0.00108 -0.00107 1.93701 A24 1.90353 -0.00002 0.00000 0.00130 0.00130 1.90482 A25 1.96855 0.00001 0.00000 0.00045 0.00043 1.96898 A26 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A27 1.88504 0.00006 0.00000 0.00083 0.00084 1.88588 A28 1.93809 0.00002 0.00000 -0.00105 -0.00104 1.93704 A29 1.90354 -0.00002 0.00000 0.00126 0.00125 1.90479 A30 1.83822 0.00000 0.00000 -0.00006 -0.00006 1.83816 A31 1.54353 -0.00001 0.00000 0.00326 0.00323 1.54675 A32 1.86877 -0.00012 0.00000 -0.00145 -0.00144 1.86733 A33 1.80763 0.00078 0.00000 0.00145 0.00157 1.80919 A34 2.22344 -0.00006 0.00000 -0.00579 -0.00572 2.21772 A35 2.01376 0.00004 0.00000 0.00369 0.00380 2.01756 A36 1.90689 -0.00029 0.00000 0.00039 0.00018 1.90707 A37 1.86876 -0.00012 0.00000 -0.00086 -0.00085 1.86791 A38 1.54353 0.00000 0.00000 0.00402 0.00398 1.54752 A39 1.80749 0.00078 0.00000 0.00158 0.00170 1.80919 A40 2.22347 -0.00006 0.00000 -0.00623 -0.00616 2.21731 A41 1.90692 -0.00029 0.00000 0.00019 -0.00002 1.90690 A42 2.01376 0.00005 0.00000 0.00348 0.00358 2.01735 A43 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 A44 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91692 0.00009 0.00000 -0.00187 -0.00171 1.91521 A48 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A49 1.91691 0.00009 0.00000 -0.00173 -0.00157 1.91535 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.58836 -0.00023 0.00000 0.00231 0.00231 -0.58605 D2 2.97850 0.00011 0.00000 0.00759 0.00757 2.98607 D3 1.14606 -0.00008 0.00000 0.00133 0.00129 1.14735 D4 2.80309 -0.00020 0.00000 0.00004 0.00005 2.80314 D5 0.08676 0.00014 0.00000 0.00532 0.00532 0.09207 D6 -1.74568 -0.00005 0.00000 -0.00094 -0.00097 -1.74665 D7 -0.00006 0.00000 0.00000 0.00022 0.00022 0.00016 D8 -2.89258 0.00002 0.00000 -0.00235 -0.00233 -2.89491 D9 2.89246 -0.00002 0.00000 0.00260 0.00259 2.89505 D10 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 D11 2.73570 0.00020 0.00000 -0.00422 -0.00422 2.73148 D12 -1.54721 0.00020 0.00000 -0.00451 -0.00451 -1.55171 D13 0.55768 0.00022 0.00000 -0.00206 -0.00207 0.55561 D14 -0.81844 -0.00014 0.00000 -0.00971 -0.00971 -0.82815 D15 1.18183 -0.00014 0.00000 -0.00999 -0.00999 1.17184 D16 -2.99647 -0.00012 0.00000 -0.00754 -0.00755 -3.00403 D17 0.96327 -0.00016 0.00000 -0.00368 -0.00369 0.95958 D18 2.96354 -0.00016 0.00000 -0.00396 -0.00397 2.95958 D19 -1.21476 -0.00014 0.00000 -0.00152 -0.00153 -1.21629 D20 -0.99285 0.00011 0.00000 0.00039 0.00042 -0.99242 D21 3.04163 0.00020 0.00000 0.00572 0.00570 3.04733 D22 1.02134 0.00009 0.00000 0.00096 0.00082 1.02217 D23 1.12909 0.00003 0.00000 0.00034 0.00036 1.12945 D24 -1.11962 0.00012 0.00000 0.00567 0.00564 -1.11398 D25 -3.13990 0.00001 0.00000 0.00092 0.00076 -3.13914 D26 -3.10989 0.00003 0.00000 0.00079 0.00085 -3.10905 D27 0.92458 0.00012 0.00000 0.00613 0.00613 0.93070 D28 -1.09570 0.00001 0.00000 0.00137 0.00125 -1.09445 D29 0.58829 0.00023 0.00000 -0.00292 -0.00292 0.58537 D30 -2.80314 0.00020 0.00000 -0.00046 -0.00047 -2.80362 D31 -2.97853 -0.00011 0.00000 -0.00717 -0.00715 -2.98568 D32 -0.08678 -0.00014 0.00000 -0.00471 -0.00471 -0.09149 D33 -1.14591 0.00008 0.00000 -0.00129 -0.00125 -1.14716 D34 1.74584 0.00005 0.00000 0.00117 0.00119 1.74704 D35 -0.55724 -0.00022 0.00000 0.00304 0.00305 -0.55419 D36 -2.73524 -0.00020 0.00000 0.00514 0.00514 -2.73010 D37 1.54769 -0.00020 0.00000 0.00546 0.00546 1.55315 D38 2.99688 0.00011 0.00000 0.00753 0.00754 3.00441 D39 0.81888 0.00014 0.00000 0.00962 0.00963 0.82850 D40 -1.18138 0.00013 0.00000 0.00995 0.00995 -1.17143 D41 1.21499 0.00014 0.00000 0.00180 0.00182 1.21680 D42 -0.96301 0.00016 0.00000 0.00390 0.00390 -0.95911 D43 -2.96327 0.00016 0.00000 0.00422 0.00423 -2.95905 D44 -3.04146 -0.00020 0.00000 -0.00525 -0.00523 -3.04669 D45 0.99305 -0.00011 0.00000 0.00002 -0.00002 0.99303 D46 -1.02117 -0.00009 0.00000 -0.00048 -0.00034 -1.02151 D47 1.11978 -0.00012 0.00000 -0.00527 -0.00525 1.11454 D48 -1.12890 -0.00003 0.00000 0.00000 -0.00003 -1.12893 D49 3.14007 -0.00001 0.00000 -0.00051 -0.00035 3.13971 D50 -0.92440 -0.00012 0.00000 -0.00572 -0.00572 -0.93012 D51 3.11011 -0.00003 0.00000 -0.00045 -0.00050 3.10960 D52 1.09588 -0.00001 0.00000 -0.00095 -0.00083 1.09506 D53 -0.00028 0.00000 0.00000 -0.00055 -0.00055 -0.00084 D54 2.17049 -0.00007 0.00000 -0.00282 -0.00282 2.16768 D55 -2.09460 -0.00007 0.00000 -0.00275 -0.00275 -2.09734 D56 -2.17112 0.00007 0.00000 0.00178 0.00178 -2.16934 D57 -0.00034 0.00000 0.00000 -0.00048 -0.00048 -0.00082 D58 2.01775 0.00000 0.00000 -0.00041 -0.00041 2.01734 D59 2.09397 0.00007 0.00000 0.00163 0.00162 2.09559 D60 -2.01844 0.00000 0.00000 -0.00064 -0.00064 -2.01908 D61 -0.00035 0.00000 0.00000 -0.00057 -0.00057 -0.00092 D62 -0.00013 0.00000 0.00000 -0.00023 -0.00023 -0.00036 D63 1.77087 -0.00013 0.00000 0.00153 0.00152 1.77239 D64 -1.94686 -0.00071 0.00000 -0.00172 -0.00176 -1.94862 D65 -1.77112 0.00014 0.00000 -0.00068 -0.00067 -1.77179 D66 -0.00011 0.00000 0.00000 0.00107 0.00107 0.00096 D67 2.56534 -0.00058 0.00000 -0.00217 -0.00221 2.56313 D68 1.94674 0.00071 0.00000 0.00091 0.00096 1.94770 D69 -2.56544 0.00058 0.00000 0.00267 0.00270 -2.56274 D70 0.00001 0.00000 0.00000 -0.00058 -0.00058 -0.00057 D71 1.93562 0.00019 0.00000 0.04166 0.04164 1.97726 D72 -2.69321 0.00058 0.00000 0.04715 0.04720 -2.64602 D73 -0.05131 0.00006 0.00000 0.04244 0.04244 -0.00887 D74 -1.93558 -0.00018 0.00000 -0.04140 -0.04138 -1.97696 D75 0.05129 -0.00006 0.00000 -0.04152 -0.04153 0.00976 D76 2.69331 -0.00058 0.00000 -0.04775 -0.04780 2.64550 D77 0.08209 -0.00009 0.00000 -0.06736 -0.06735 0.01474 D78 2.16406 -0.00022 0.00000 -0.06480 -0.06489 2.09917 D79 -2.00428 -0.00016 0.00000 -0.06512 -0.06503 -2.06931 D80 -0.08208 0.00009 0.00000 0.06702 0.06701 -0.01508 D81 -2.16405 0.00022 0.00000 0.06446 0.06455 -2.09950 D82 2.00429 0.00016 0.00000 0.06469 0.06459 2.06889 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178993 0.001800 NO RMS Displacement 0.023927 0.001200 NO Predicted change in Energy=-9.477559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728701 0.704862 1.518282 2 6 0 1.078409 1.366454 0.354866 3 6 0 1.080129 -1.366617 0.353500 4 6 0 0.729514 -0.706628 1.517470 5 1 0 0.244047 1.244376 2.328592 6 1 0 0.245492 -1.247602 2.327192 7 6 0 2.114239 0.780128 -0.582420 8 1 0 1.973416 1.174183 -1.597891 9 1 0 3.102753 1.140439 -0.265632 10 6 0 2.114754 -0.778097 -0.583677 11 1 0 1.973355 -1.170646 -1.599657 12 1 0 3.103817 -1.138230 -0.268369 13 1 0 0.943408 -2.445358 0.296204 14 1 0 0.940792 2.445153 0.298890 15 6 0 -0.708484 -0.690879 -0.942332 16 1 0 -0.351728 -1.341847 -1.727904 17 6 0 -0.708462 0.691432 -0.941489 18 1 0 -0.352320 1.343009 -1.726869 19 8 0 -1.815262 -1.149767 -0.238795 20 8 0 -1.815804 1.149314 -0.237905 21 6 0 -2.517620 -0.000523 0.222881 22 1 0 -3.540083 -0.000601 -0.185141 23 1 0 -2.548507 -0.001030 1.319502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383307 0.000000 3 C 2.402342 2.733071 0.000000 4 C 1.411490 2.402300 1.383237 0.000000 5 H 1.087459 2.146313 3.378951 2.167952 0.000000 6 H 2.167935 3.378921 2.146216 1.087465 2.491979 7 C 2.517604 1.515001 2.560047 2.921891 3.491008 8 H 3.388232 2.156679 3.325891 3.845805 4.291027 9 H 3.001367 2.129335 3.280192 3.496194 3.861736 10 C 2.922079 2.560073 1.514960 2.517701 4.008897 11 H 3.845548 3.325351 2.156636 3.388058 4.924833 12 H 3.497183 3.280875 2.129365 3.002136 4.538646 13 H 3.385773 3.814652 1.088879 2.135515 4.270111 14 H 2.135536 1.088883 3.814707 3.385750 2.459067 15 C 3.173045 3.018000 2.309748 2.849336 3.918096 16 H 3.986736 3.703797 2.526473 3.479230 4.847541 17 C 2.848876 2.308484 3.018546 3.173142 3.450573 18 H 3.479489 2.526095 3.704311 3.987118 4.100261 19 O 3.605373 3.880352 2.963297 3.123576 4.069908 20 O 3.123498 2.962262 3.881507 3.606176 3.292253 21 C 3.565702 3.849347 3.850594 3.566290 3.689254 22 H 4.649929 4.846742 4.847937 4.650465 4.710463 23 H 3.358257 3.994378 3.995621 3.358941 3.219885 6 7 8 9 10 6 H 0.000000 7 C 4.008709 0.000000 8 H 4.925143 1.098313 0.000000 9 H 4.537556 1.098789 1.746841 0.000000 10 C 3.491093 1.558226 2.204542 2.181301 0.000000 11 H 4.290871 2.204572 2.344830 2.897633 1.098319 12 H 3.862502 2.181282 2.897014 2.278671 1.098800 13 H 2.458987 3.542115 4.213026 4.223312 2.219459 14 H 4.270117 2.219459 2.505884 2.587478 3.542098 15 C 3.451057 3.203305 3.331786 4.282193 2.847264 16 H 4.099921 3.449044 3.428352 4.498157 2.776797 17 C 3.918438 2.846830 2.802924 3.896633 3.202826 18 H 4.848098 2.776781 2.335420 3.756831 3.448541 19 O 3.292502 4.391304 4.647791 5.425185 3.962589 20 O 4.071102 3.962351 4.025961 4.918643 4.391328 21 C 3.690274 4.765716 4.986436 5.755783 4.765926 22 H 4.711413 5.721776 5.811596 6.740602 5.721933 23 H 3.221151 5.095951 5.508184 5.979326 5.096266 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 H 2.505986 2.587410 0.000000 14 H 4.212442 4.223873 4.890513 0.000000 15 C 2.802590 3.897177 2.709412 3.754390 0.000000 16 H 2.334901 3.756660 2.644263 4.485517 1.080813 17 C 3.330565 4.281849 3.754998 2.708157 1.382312 18 H 3.426866 4.497628 4.485918 2.643966 2.208858 19 O 4.025668 4.919182 3.094357 4.561621 1.389424 20 O 4.646967 5.425538 4.562915 3.092922 2.260241 21 C 4.985949 5.756411 4.238079 4.236475 2.259931 22 H 5.811012 6.741108 5.129349 5.127790 3.011275 23 H 5.507878 5.980245 4.383531 4.381857 2.996242 16 17 18 19 20 16 H 0.000000 17 C 2.209056 0.000000 18 H 2.684856 1.080838 0.000000 19 O 2.096729 2.260265 3.250922 0.000000 20 O 3.251076 1.389565 2.096739 2.299081 0.000000 21 C 3.208707 2.260003 3.208602 1.423802 1.423726 22 H 3.787435 3.011486 3.787353 2.073274 2.073217 23 H 3.988773 2.996222 3.988741 2.070152 2.070185 21 22 23 21 C 0.000000 22 H 1.100869 0.000000 23 H 1.097055 1.801991 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 0.795073 0.705055 1.472520 2 6 0 1.091268 1.366421 0.294216 3 6 0 1.092688 -1.366650 0.293235 4 6 0 0.795727 -0.706435 1.471911 5 1 0 0.348029 1.244749 2.304054 6 1 0 0.349194 -1.247230 2.303011 7 6 0 2.083101 0.779843 -0.689360 8 1 0 1.896020 1.173744 -1.697395 9 1 0 3.085099 1.140114 -0.418170 10 6 0 2.083423 -0.778382 -0.690375 11 1 0 1.895676 -1.171085 -1.698759 12 1 0 3.085840 -1.138556 -0.420567 13 1 0 0.953397 -2.445387 0.242435 14 1 0 0.951328 2.445125 0.244409 15 6 0 -0.753255 -0.690958 -0.919559 16 1 0 -0.432854 -1.342089 -1.720514 17 6 0 -0.753076 0.691353 -0.918952 18 1 0 -0.433166 1.342767 -1.719908 19 8 0 -1.826742 -1.149625 -0.166067 20 8 0 -1.827043 1.149456 -0.165543 21 6 0 -2.507152 -0.000239 0.327052 22 1 0 -3.547205 -0.000288 -0.033785 23 1 0 -2.487858 -0.000562 1.423937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294213 1.0021271 0.9342767 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 648.8476246990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000163 -0.002194 -0.000062 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490276975 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114891 0.000070726 -0.000109454 2 6 0.000062533 0.000019779 0.000103652 3 6 0.000044320 -0.000026636 0.000077259 4 6 0.000112947 -0.000062484 -0.000088185 5 1 -0.000006556 0.000015954 -0.000026816 6 1 -0.000004536 -0.000015964 -0.000026500 7 6 -0.000077262 -0.000079209 -0.000037050 8 1 0.000025152 -0.000015331 0.000009496 9 1 -0.000041085 -0.000015378 0.000017178 10 6 -0.000061097 0.000080358 -0.000035172 11 1 0.000024433 0.000015035 0.000009850 12 1 -0.000042801 0.000015459 0.000015795 13 1 0.000000881 0.000011795 -0.000032275 14 1 -0.000006038 -0.000013732 -0.000036783 15 6 -0.000068410 0.000198171 -0.000073349 16 1 0.000044049 -0.000071427 0.000100256 17 6 -0.000116923 -0.000197747 -0.000102387 18 1 0.000052559 0.000073503 0.000109377 19 8 0.000040501 0.000160991 0.000187974 20 8 0.000069644 -0.000156716 0.000188634 21 6 -0.000012245 -0.000006785 0.000306241 22 1 0.000007731 -0.000000661 -0.000181051 23 1 -0.000162687 0.000000300 -0.000376689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376689 RMS 0.000099812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371561 RMS 0.000069751 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35267 0.35277 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D72 1 -0.56195 -0.56176 -0.17448 0.17428 0.15277 D76 R18 D29 D1 D35 1 -0.15270 0.12458 0.11761 -0.11757 -0.11188 RFO step: Lambda0=2.232665031D-07 Lambda=-1.57330869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03965090 RMS(Int)= 0.00177458 Iteration 2 RMS(Cart)= 0.00214044 RMS(Int)= 0.00050315 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00050315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61407 -0.00016 0.00000 -0.00054 -0.00062 2.61345 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05500 -0.00001 0.00000 -0.00030 -0.00030 2.05470 R4 2.86294 -0.00005 0.00000 -0.00049 -0.00038 2.86256 R5 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R6 4.36240 0.00003 0.00000 0.00632 0.00627 4.36867 R7 2.61394 -0.00014 0.00000 0.00053 0.00045 2.61439 R8 2.86286 -0.00005 0.00000 0.00021 0.00033 2.86319 R9 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05780 R10 4.36479 0.00002 0.00000 -0.01234 -0.01238 4.35241 R11 2.05501 -0.00001 0.00000 -0.00038 -0.00038 2.05463 R12 2.07551 -0.00002 0.00000 0.00013 0.00013 2.07564 R13 2.07641 -0.00004 0.00000 -0.00009 -0.00009 2.07632 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07552 -0.00002 0.00000 0.00003 0.00003 2.07555 R16 2.07643 -0.00004 0.00000 -0.00025 -0.00025 2.07618 R17 2.04244 -0.00002 0.00000 0.00076 0.00076 2.04320 R18 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R19 2.62563 0.00006 0.00000 0.00118 0.00125 2.62688 R20 2.04249 -0.00002 0.00000 0.00036 0.00036 2.04284 R21 2.62590 0.00004 0.00000 -0.00112 -0.00111 2.62478 R22 2.69060 -0.00012 0.00000 -0.00338 -0.00344 2.68716 R23 2.69045 -0.00011 0.00000 -0.00208 -0.00219 2.68827 R24 2.08034 0.00006 0.00000 0.00403 0.00403 2.08438 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 A1 2.06876 0.00001 0.00000 0.00043 0.00051 2.06927 A2 2.09680 -0.00003 0.00000 0.00014 0.00010 2.09690 A3 2.09071 0.00002 0.00000 0.00033 0.00027 2.09098 A4 2.10375 -0.00002 0.00000 0.00182 0.00178 2.10553 A5 2.07725 0.00002 0.00000 0.00021 0.00010 2.07735 A6 1.70799 0.00006 0.00000 -0.00516 -0.00504 1.70295 A7 2.02417 0.00000 0.00000 -0.00064 -0.00049 2.02368 A8 1.63949 -0.00007 0.00000 0.00020 0.00003 1.63952 A9 1.73451 0.00000 0.00000 0.00183 0.00187 1.73637 A10 2.10402 -0.00002 0.00000 -0.00044 -0.00048 2.10353 A11 2.07732 0.00002 0.00000 -0.00039 -0.00049 2.07683 A12 1.70744 0.00006 0.00000 -0.00082 -0.00070 1.70674 A13 2.02423 0.00000 0.00000 -0.00119 -0.00105 2.02318 A14 1.63899 -0.00007 0.00000 0.00418 0.00402 1.64301 A15 1.73461 0.00000 0.00000 0.00157 0.00160 1.73621 A16 2.06890 0.00000 0.00000 -0.00075 -0.00067 2.06823 A17 2.09068 0.00002 0.00000 0.00062 0.00057 2.09125 A18 2.09674 -0.00003 0.00000 0.00065 0.00061 2.09735 A19 1.92355 0.00002 0.00000 -0.00028 -0.00027 1.92329 A20 1.88580 -0.00003 0.00000 0.00040 0.00042 1.88622 A21 1.96897 0.00002 0.00000 0.00003 -0.00003 1.96894 A22 1.83823 0.00001 0.00000 -0.00040 -0.00041 1.83782 A23 1.93701 -0.00001 0.00000 0.00009 0.00014 1.93714 A24 1.90482 0.00000 0.00000 0.00015 0.00014 1.90497 A25 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A26 1.92354 0.00002 0.00000 -0.00014 -0.00012 1.92342 A27 1.88588 -0.00002 0.00000 -0.00033 -0.00032 1.88556 A28 1.93704 -0.00001 0.00000 -0.00021 -0.00016 1.93688 A29 1.90479 0.00000 0.00000 0.00047 0.00046 1.90524 A30 1.83816 0.00001 0.00000 0.00023 0.00022 1.83838 A31 1.54675 -0.00014 0.00000 0.00219 0.00208 1.54883 A32 1.86733 0.00000 0.00000 0.00245 0.00247 1.86979 A33 1.80919 0.00018 0.00000 -0.00664 -0.00610 1.80310 A34 2.21772 0.00008 0.00000 -0.00084 -0.00060 2.21712 A35 2.01756 -0.00004 0.00000 0.00318 0.00365 2.02121 A36 1.90707 -0.00006 0.00000 -0.00150 -0.00237 1.90471 A37 1.86791 0.00000 0.00000 -0.00226 -0.00223 1.86568 A38 1.54752 -0.00014 0.00000 -0.00413 -0.00423 1.54328 A39 1.80919 0.00017 0.00000 -0.00708 -0.00655 1.80265 A40 2.21731 0.00009 0.00000 0.00253 0.00275 2.22006 A41 1.90690 -0.00005 0.00000 0.00005 -0.00088 1.90602 A42 2.01735 -0.00004 0.00000 0.00498 0.00544 2.02278 A43 1.86560 0.00010 0.00000 0.00181 -0.00158 1.86402 A44 1.86562 0.00011 0.00000 0.00158 -0.00197 1.86365 A45 1.87945 -0.00010 0.00000 0.00053 -0.00220 1.87725 A46 1.91551 -0.00001 0.00000 0.00211 0.00275 1.91826 A47 1.91521 0.00006 0.00000 -0.00137 -0.00066 1.91455 A48 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A49 1.91535 0.00006 0.00000 -0.00263 -0.00191 1.91343 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 -0.58605 0.00000 0.00000 0.00389 0.00389 -0.58216 D2 2.98607 0.00000 0.00000 0.00042 0.00036 2.98643 D3 1.14735 -0.00004 0.00000 0.00136 0.00121 1.14856 D4 2.80314 0.00002 0.00000 -0.00020 -0.00015 2.80299 D5 0.09207 0.00001 0.00000 -0.00367 -0.00368 0.08839 D6 -1.74665 -0.00003 0.00000 -0.00273 -0.00283 -1.74948 D7 0.00016 0.00000 0.00000 -0.00156 -0.00157 -0.00140 D8 -2.89491 0.00002 0.00000 -0.00402 -0.00397 -2.89888 D9 2.89505 -0.00002 0.00000 0.00249 0.00243 2.89748 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 2.73148 0.00001 0.00000 -0.00674 -0.00675 2.72473 D12 -1.55171 0.00001 0.00000 -0.00715 -0.00714 -1.55886 D13 0.55561 0.00000 0.00000 -0.00667 -0.00670 0.54891 D14 -0.82815 0.00002 0.00000 -0.00319 -0.00320 -0.83136 D15 1.17184 0.00002 0.00000 -0.00360 -0.00360 1.16824 D16 -3.00403 0.00001 0.00000 -0.00312 -0.00315 -3.00718 D17 0.95958 -0.00002 0.00000 -0.00114 -0.00117 0.95841 D18 2.95958 -0.00002 0.00000 -0.00155 -0.00157 2.95801 D19 -1.21629 -0.00003 0.00000 -0.00107 -0.00113 -1.21741 D20 -0.99242 0.00003 0.00000 -0.00385 -0.00369 -0.99611 D21 3.04733 -0.00001 0.00000 -0.00453 -0.00459 3.04273 D22 1.02217 0.00005 0.00000 -0.00795 -0.00854 1.01363 D23 1.12945 0.00001 0.00000 -0.00280 -0.00269 1.12676 D24 -1.11398 -0.00003 0.00000 -0.00348 -0.00359 -1.11757 D25 -3.13914 0.00003 0.00000 -0.00690 -0.00754 3.13650 D26 -3.10905 0.00000 0.00000 -0.00312 -0.00288 -3.11193 D27 0.93070 -0.00004 0.00000 -0.00380 -0.00379 0.92692 D28 -1.09445 0.00002 0.00000 -0.00721 -0.00773 -1.10219 D29 0.58537 0.00000 0.00000 0.00187 0.00188 0.58725 D30 -2.80362 -0.00002 0.00000 0.00433 0.00429 -2.79933 D31 -2.98568 0.00000 0.00000 -0.00371 -0.00365 -2.98934 D32 -0.09149 -0.00001 0.00000 -0.00125 -0.00124 -0.09273 D33 -1.14716 0.00004 0.00000 -0.00247 -0.00233 -1.14949 D34 1.74704 0.00003 0.00000 -0.00001 0.00007 1.74711 D35 -0.55419 0.00000 0.00000 -0.00489 -0.00486 -0.55905 D36 -2.73010 -0.00001 0.00000 -0.00451 -0.00451 -2.73461 D37 1.55315 -0.00001 0.00000 -0.00453 -0.00453 1.54861 D38 3.00441 -0.00001 0.00000 0.00035 0.00038 3.00480 D39 0.82850 -0.00002 0.00000 0.00072 0.00073 0.82923 D40 -1.17143 -0.00002 0.00000 0.00071 0.00071 -1.17073 D41 1.21680 0.00002 0.00000 -0.00336 -0.00330 1.21351 D42 -0.95911 0.00002 0.00000 -0.00299 -0.00295 -0.96206 D43 -2.95905 0.00001 0.00000 -0.00300 -0.00297 -2.96202 D44 -3.04669 0.00001 0.00000 -0.00040 -0.00033 -3.04703 D45 0.99303 -0.00003 0.00000 -0.00084 -0.00100 0.99203 D46 -1.02151 -0.00005 0.00000 0.00284 0.00341 -1.01811 D47 1.11454 0.00003 0.00000 -0.00067 -0.00055 1.11399 D48 -1.12893 -0.00001 0.00000 -0.00111 -0.00122 -1.13014 D49 3.13971 -0.00002 0.00000 0.00257 0.00319 -3.14028 D50 -0.93012 0.00004 0.00000 -0.00062 -0.00063 -0.93074 D51 3.10960 0.00000 0.00000 -0.00106 -0.00130 3.10831 D52 1.09506 -0.00001 0.00000 0.00262 0.00312 1.09817 D53 -0.00084 0.00000 0.00000 0.00677 0.00677 0.00593 D54 2.16768 0.00003 0.00000 0.00643 0.00644 2.17412 D55 -2.09734 0.00002 0.00000 0.00687 0.00689 -2.09046 D56 -2.16934 -0.00003 0.00000 0.00705 0.00704 -2.16231 D57 -0.00082 0.00000 0.00000 0.00671 0.00671 0.00589 D58 2.01734 0.00000 0.00000 0.00715 0.00715 2.02449 D59 2.09559 -0.00002 0.00000 0.00740 0.00737 2.10296 D60 -2.01908 0.00000 0.00000 0.00706 0.00705 -2.01203 D61 -0.00092 0.00000 0.00000 0.00749 0.00749 0.00657 D62 -0.00036 0.00000 0.00000 0.00275 0.00275 0.00239 D63 1.77239 -0.00015 0.00000 -0.00348 -0.00350 1.76889 D64 -1.94862 -0.00017 0.00000 0.01204 0.01182 -1.93680 D65 -1.77179 0.00014 0.00000 -0.00183 -0.00181 -1.77360 D66 0.00096 -0.00001 0.00000 -0.00805 -0.00805 -0.00709 D67 2.56313 -0.00003 0.00000 0.00746 0.00727 2.57040 D68 1.94770 0.00018 0.00000 -0.00442 -0.00419 1.94351 D69 -2.56274 0.00003 0.00000 -0.01065 -0.01044 -2.57318 D70 -0.00057 0.00001 0.00000 0.00487 0.00488 0.00432 D71 1.97726 0.00013 0.00000 0.08158 0.08143 2.05869 D72 -2.64602 0.00005 0.00000 0.08166 0.08177 -2.56425 D73 -0.00887 0.00006 0.00000 0.08267 0.08257 0.07370 D74 -1.97696 -0.00013 0.00000 -0.08436 -0.08417 -2.06114 D75 0.00976 -0.00007 0.00000 -0.09037 -0.09025 -0.08049 D76 2.64550 -0.00005 0.00000 -0.07750 -0.07755 2.56795 D77 0.01474 -0.00010 0.00000 -0.13698 -0.13689 -0.12215 D78 2.09917 -0.00019 0.00000 -0.13299 -0.13338 1.96580 D79 -2.06931 -0.00016 0.00000 -0.13335 -0.13292 -2.20223 D80 -0.01508 0.00011 0.00000 0.13987 0.13978 0.12471 D81 -2.09950 0.00019 0.00000 0.13585 0.13624 -1.96326 D82 2.06889 0.00016 0.00000 0.13704 0.13662 2.20550 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302022 0.001800 NO RMS Displacement 0.039536 0.001200 NO Predicted change in Energy=-9.075356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759385 0.705840 1.525284 2 6 0 1.096823 1.367467 0.358657 3 6 0 1.091610 -1.365174 0.354957 4 6 0 0.757378 -0.705456 1.524173 5 1 0 0.288573 1.246301 2.342877 6 1 0 0.285115 -1.246093 2.340764 7 6 0 2.116568 0.779657 -0.594873 8 1 0 1.958433 1.172271 -1.608428 9 1 0 3.110387 1.140501 -0.295969 10 6 0 2.116942 -0.778254 -0.593648 11 1 0 1.964957 -1.172246 -1.607557 12 1 0 3.108783 -1.138409 -0.287700 13 1 0 0.955243 -2.444154 0.300232 14 1 0 0.960914 2.446534 0.305037 15 6 0 -0.710762 -0.690451 -0.910319 16 1 0 -0.367080 -1.340269 -1.703187 17 6 0 -0.714212 0.691845 -0.909461 18 1 0 -0.369007 1.346790 -1.697179 19 8 0 -1.802502 -1.149213 -0.182325 20 8 0 -1.803709 1.145613 -0.177107 21 6 0 -2.554343 -0.003415 0.197037 22 1 0 -3.526607 -0.002812 -0.323847 23 1 0 -2.708330 -0.005346 1.281876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382980 0.000000 3 C 2.401902 2.732648 0.000000 4 C 1.411298 2.402220 1.383476 0.000000 5 H 1.087300 2.145944 3.378830 2.167812 0.000000 6 H 2.167944 3.379099 2.146635 1.087263 2.492397 7 C 2.518424 1.514800 2.559886 2.922895 3.491375 8 H 3.387540 2.156362 3.323385 3.844682 4.290306 9 H 3.005513 2.129435 3.282922 3.501019 3.864886 10 C 2.921535 2.559619 1.515135 2.517713 4.008109 11 H 3.846466 3.327131 2.156715 3.388787 4.926009 12 H 3.493972 3.277984 2.129183 2.999907 4.534354 13 H 3.385495 3.814697 1.088940 2.135475 4.270399 14 H 2.135329 1.088913 3.814274 3.385670 2.458738 15 C 3.169088 3.018723 2.303197 2.842958 3.915732 16 H 3.984785 3.704868 2.522767 3.476096 4.846737 17 C 2.845991 2.311803 3.015140 3.168691 3.448290 18 H 3.473954 2.524985 3.701272 3.982157 4.094456 19 O 3.594498 3.877167 2.951473 3.108383 4.060508 20 O 3.108212 2.957929 3.869110 3.588869 3.276904 21 C 3.639791 3.903390 3.895164 3.636159 3.774731 22 H 4.721356 4.870275 4.862585 4.718201 4.819471 23 H 3.548250 4.149233 4.140997 3.544009 3.416690 6 7 8 9 10 6 H 0.000000 7 C 4.009470 0.000000 8 H 4.923880 1.098383 0.000000 9 H 4.542065 1.098739 1.746584 0.000000 10 C 3.490736 1.557912 2.204416 2.181093 0.000000 11 H 4.291452 2.204187 2.344526 2.895008 1.098336 12 H 3.859213 2.181244 2.899460 2.278926 1.098665 13 H 2.459308 3.541588 4.210451 4.224909 2.218961 14 H 4.270407 2.218975 2.506021 2.585956 3.541651 15 C 3.445293 3.202267 3.328917 4.281470 2.846735 16 H 4.097287 3.448326 3.424886 4.497472 2.778004 17 C 3.913849 2.849559 2.803996 3.899387 3.205676 18 H 4.843129 2.777553 2.335661 3.756611 3.451599 19 O 3.276203 4.387465 4.644103 5.421456 3.958389 20 O 4.052544 3.959422 4.025308 4.915536 4.387058 21 C 3.768599 4.801847 5.000709 5.800066 4.800674 22 H 4.814055 5.703607 5.754706 6.734808 5.702960 23 H 3.409019 5.236225 5.614207 6.136777 5.234332 11 12 13 14 15 11 H 0.000000 12 H 1.746856 0.000000 13 H 2.505380 2.586188 0.000000 14 H 4.214462 4.220959 4.890693 0.000000 15 C 2.806731 3.895798 2.704899 3.756629 0.000000 16 H 2.340037 3.758454 2.642117 4.487361 1.081213 17 C 3.337681 4.283889 3.752989 2.712929 1.382300 18 H 3.435253 4.500875 4.484924 2.643293 2.210496 19 O 4.028097 4.912428 3.084622 4.561072 1.390085 20 O 4.649892 5.418632 4.552592 3.093217 2.259041 21 C 5.004678 5.796049 4.276102 4.286134 2.257664 22 H 5.759580 6.731961 5.141654 5.150984 2.957327 23 H 5.616947 6.130759 4.509233 4.519876 3.043906 16 17 18 19 20 16 H 0.000000 17 C 2.209070 0.000000 18 H 2.687066 1.081027 0.000000 19 O 2.099991 2.258893 3.252648 0.000000 20 O 3.251528 1.388975 2.099872 2.294833 0.000000 21 C 3.190948 2.256947 3.191677 1.421982 1.422569 22 H 3.697835 2.955514 3.698365 2.075283 2.075763 23 H 4.021700 3.043771 4.021874 2.067085 2.066803 21 22 23 21 C 0.000000 22 H 1.103004 0.000000 23 H 1.095715 1.802201 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 0.812829 0.710040 1.468597 2 6 0 1.104447 1.367025 0.287089 3 6 0 1.095035 -1.365600 0.293346 4 6 0 0.808685 -0.701246 1.472601 5 1 0 0.375805 1.254127 2.302384 6 1 0 0.368567 -1.238250 2.309299 7 6 0 2.084474 0.774221 -0.704249 8 1 0 1.886620 1.163536 -1.712085 9 1 0 3.089959 1.134495 -0.446507 10 6 0 2.082585 -0.783675 -0.697483 11 1 0 1.889694 -1.180970 -1.703113 12 1 0 3.085304 -1.144367 -0.430052 13 1 0 0.954993 -2.444542 0.247951 14 1 0 0.968109 2.446117 0.235083 15 6 0 -0.755367 -0.692387 -0.901441 16 1 0 -0.444548 -1.345538 -1.705062 17 6 0 -0.756728 0.689907 -0.905376 18 1 0 -0.442246 1.341525 -1.708567 19 8 0 -1.817881 -1.146820 -0.128855 20 8 0 -1.815472 1.148009 -0.131778 21 6 0 -2.552291 0.001520 0.276100 22 1 0 -3.544555 0.001878 -0.205593 23 1 0 -2.662887 0.003642 1.366217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400114 0.9974900 0.9283893 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 648.5644112083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001621 -0.000520 0.000624 Ang= 0.21 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=164757679. 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) = -500.490424004 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000121487 0.000160811 -0.000055205 2 6 -0.000061433 0.000082831 0.000051359 3 6 0.000099881 -0.000019022 0.000231819 4 6 0.000093931 -0.000212165 -0.000217893 5 1 -0.000124131 -0.000002708 -0.000059561 6 1 -0.000145454 0.000006140 -0.000064778 7 6 -0.000139148 -0.000083114 -0.000062216 8 1 -0.000010046 -0.000022367 0.000008192 9 1 -0.000013434 0.000024561 0.000030743 10 6 -0.000275356 0.000063119 -0.000072862 11 1 -0.000006255 0.000021288 0.000003033 12 1 0.000001713 -0.000022742 0.000036382 13 1 -0.000068128 0.000020092 -0.000032806 14 1 -0.000003903 -0.000005129 0.000007630 15 6 -0.000100908 -0.000050445 -0.000698467 16 1 0.000227924 0.000007190 0.000115945 17 6 0.000349120 0.000040746 -0.000487862 18 1 0.000163408 -0.000026447 0.000048886 19 8 -0.000021504 -0.000505368 0.000796420 20 8 -0.000348202 0.000437730 0.000785691 21 6 -0.000052726 0.000082346 0.000168911 22 1 0.000223455 0.000014979 -0.000314986 23 1 0.000089707 -0.000012327 -0.000218374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796420 RMS 0.000222435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535975 RMS 0.000108950 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00012 0.00026 0.00192 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29606 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32030 0.32720 0.33947 0.35266 0.35276 Eigenvalues --- 0.35973 0.36064 0.37398 0.38793 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D72 1 -0.56179 -0.56171 0.17477 -0.17477 0.15256 D76 R18 D1 D29 D13 1 -0.15216 0.12434 -0.11767 0.11760 0.11196 RFO step: Lambda0=4.618092138D-09 Lambda=-4.85966385D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06051706 RMS(Int)= 0.02700347 Iteration 2 RMS(Cart)= 0.03629813 RMS(Int)= 0.00371002 Iteration 3 RMS(Cart)= 0.00185132 RMS(Int)= 0.00331432 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00331432 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00331432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61345 -0.00010 0.00000 0.00263 0.00224 2.61570 R2 2.66697 0.00019 0.00000 -0.00037 -0.00114 2.66583 R3 2.05470 0.00001 0.00000 -0.00106 -0.00106 2.05364 R4 2.86256 -0.00007 0.00000 0.00171 0.00248 2.86504 R5 2.05775 0.00000 0.00000 0.00036 0.00036 2.05811 R6 4.36867 -0.00028 0.00000 -0.07990 -0.08015 4.28852 R7 2.61439 -0.00021 0.00000 -0.00485 -0.00521 2.60918 R8 2.86319 -0.00012 0.00000 -0.00320 -0.00248 2.86071 R9 2.05780 -0.00001 0.00000 -0.00011 -0.00011 2.05769 R10 4.35241 -0.00028 0.00000 0.04158 0.04116 4.39358 R11 2.05463 0.00001 0.00000 -0.00050 -0.00050 2.05413 R12 2.07564 -0.00001 0.00000 -0.00006 -0.00006 2.07559 R13 2.07632 0.00000 0.00000 -0.00047 -0.00047 2.07584 R14 2.94403 0.00002 0.00000 -0.00046 0.00146 2.94549 R15 2.07555 -0.00001 0.00000 0.00039 0.00039 2.07594 R16 2.07618 0.00002 0.00000 0.00071 0.00071 2.07688 R17 2.04320 -0.00002 0.00000 -0.00017 -0.00017 2.04303 R18 2.61217 0.00021 0.00000 0.00165 0.00126 2.61343 R19 2.62688 0.00035 0.00000 -0.00148 -0.00181 2.62507 R20 2.04284 0.00000 0.00000 0.00254 0.00254 2.04538 R21 2.62478 0.00054 0.00000 0.01487 0.01569 2.64047 R22 2.68716 0.00013 0.00000 0.00011 -0.00097 2.68619 R23 2.68827 0.00001 0.00000 -0.00926 -0.00941 2.67886 R24 2.08438 -0.00005 0.00000 0.00871 0.00871 2.09309 R25 2.07060 -0.00023 0.00000 -0.00671 -0.00671 2.06389 A1 2.06927 0.00000 0.00000 -0.00389 -0.00339 2.06588 A2 2.09690 -0.00003 0.00000 0.00133 0.00107 2.09797 A3 2.09098 0.00002 0.00000 0.00052 0.00018 2.09116 A4 2.10553 -0.00002 0.00000 -0.00341 -0.00389 2.10163 A5 2.07735 0.00001 0.00000 -0.00291 -0.00352 2.07383 A6 1.70295 -0.00004 0.00000 0.00316 0.00388 1.70684 A7 2.02368 0.00004 0.00000 -0.00258 -0.00172 2.02196 A8 1.63952 -0.00005 0.00000 0.01698 0.01598 1.65549 A9 1.73637 0.00002 0.00000 0.00151 0.00173 1.73810 A10 2.10353 0.00001 0.00000 0.00941 0.00885 2.11238 A11 2.07683 0.00001 0.00000 0.00149 0.00068 2.07751 A12 1.70674 -0.00003 0.00000 -0.02428 -0.02354 1.68320 A13 2.02318 0.00003 0.00000 0.00214 0.00300 2.02618 A14 1.64301 -0.00005 0.00000 -0.00568 -0.00671 1.63630 A15 1.73621 -0.00002 0.00000 -0.00019 0.00010 1.73631 A16 2.06823 0.00004 0.00000 0.00371 0.00427 2.07250 A17 2.09125 0.00000 0.00000 -0.00152 -0.00188 2.08937 A18 2.09735 -0.00004 0.00000 -0.00153 -0.00179 2.09556 A19 1.92329 0.00000 0.00000 -0.00114 -0.00103 1.92225 A20 1.88622 -0.00003 0.00000 -0.00101 -0.00092 1.88530 A21 1.96894 0.00002 0.00000 -0.00031 -0.00063 1.96831 A22 1.83782 0.00001 0.00000 0.00181 0.00177 1.83959 A23 1.93714 0.00000 0.00000 -0.00110 -0.00087 1.93627 A24 1.90497 0.00000 0.00000 0.00194 0.00190 1.90686 A25 1.96893 0.00005 0.00000 0.00010 -0.00029 1.96864 A26 1.92342 0.00000 0.00000 -0.00091 -0.00080 1.92262 A27 1.88556 -0.00005 0.00000 0.00231 0.00244 1.88800 A28 1.93688 -0.00001 0.00000 0.00072 0.00098 1.93785 A29 1.90524 -0.00001 0.00000 -0.00050 -0.00052 1.90473 A30 1.83838 0.00002 0.00000 -0.00180 -0.00186 1.83651 A31 1.54883 -0.00003 0.00000 -0.02255 -0.02266 1.52617 A32 1.86979 0.00000 0.00000 -0.01477 -0.01443 1.85536 A33 1.80310 -0.00022 0.00000 -0.03191 -0.02835 1.77475 A34 2.21712 0.00000 0.00000 0.01499 0.01557 2.23269 A35 2.02121 0.00005 0.00000 0.02322 0.02560 2.04681 A36 1.90471 0.00008 0.00000 0.00070 -0.00612 1.89858 A37 1.86568 0.00002 0.00000 0.01666 0.01667 1.88236 A38 1.54328 -0.00001 0.00000 0.01854 0.01815 1.56143 A39 1.80265 -0.00016 0.00000 -0.02471 -0.02061 1.78203 A40 2.22006 -0.00002 0.00000 -0.00758 -0.00662 2.21344 A41 1.90602 0.00003 0.00000 -0.01045 -0.01598 1.89003 A42 2.02278 0.00006 0.00000 0.01099 0.01398 2.03676 A43 1.86402 -0.00026 0.00000 -0.01895 -0.04229 1.82173 A44 1.86365 -0.00028 0.00000 -0.01594 -0.03696 1.82670 A45 1.87725 0.00041 0.00000 -0.00689 -0.02524 1.85201 A46 1.91826 -0.00017 0.00000 0.00499 0.00895 1.92720 A47 1.91455 -0.00014 0.00000 -0.01008 -0.00497 1.90958 A48 1.91822 -0.00018 0.00000 0.00515 0.00903 1.92725 A49 1.91343 -0.00014 0.00000 -0.00101 0.00408 1.91751 A50 1.92163 0.00023 0.00000 0.00744 0.00717 1.92880 D1 -0.58216 0.00008 0.00000 -0.01345 -0.01347 -0.59563 D2 2.98643 -0.00001 0.00000 0.01071 0.01034 2.99676 D3 1.14856 -0.00001 0.00000 0.00784 0.00695 1.15552 D4 2.80299 0.00013 0.00000 -0.00412 -0.00382 2.79916 D5 0.08839 0.00004 0.00000 0.02004 0.01998 0.10837 D6 -1.74948 0.00004 0.00000 0.01717 0.01659 -1.73288 D7 -0.00140 0.00002 0.00000 0.01340 0.01339 0.01199 D8 -2.89888 0.00006 0.00000 0.01057 0.01088 -2.88801 D9 2.89748 -0.00004 0.00000 0.00422 0.00392 2.90140 D10 0.00000 0.00000 0.00000 0.00139 0.00141 0.00141 D11 2.72473 -0.00007 0.00000 0.02278 0.02275 2.74748 D12 -1.55886 -0.00007 0.00000 0.02378 0.02379 -1.53507 D13 0.54891 -0.00008 0.00000 0.02532 0.02514 0.57405 D14 -0.83136 0.00002 0.00000 -0.00074 -0.00079 -0.83214 D15 1.16824 0.00001 0.00000 0.00025 0.00026 1.16850 D16 -3.00718 0.00001 0.00000 0.00180 0.00161 -3.00557 D17 0.95841 0.00002 0.00000 0.00922 0.00908 0.96749 D18 2.95801 0.00001 0.00000 0.01022 0.01012 2.96813 D19 -1.21741 0.00001 0.00000 0.01177 0.01147 -1.20594 D20 -0.99611 0.00001 0.00000 0.00698 0.00810 -0.98801 D21 3.04273 0.00003 0.00000 0.00480 0.00441 3.04715 D22 1.01363 -0.00002 0.00000 -0.00904 -0.01247 1.00116 D23 1.12676 -0.00003 0.00000 0.00738 0.00808 1.13484 D24 -1.11757 -0.00001 0.00000 0.00520 0.00439 -1.11319 D25 3.13650 -0.00006 0.00000 -0.00864 -0.01250 3.12401 D26 -3.11193 0.00000 0.00000 0.00876 0.01026 -3.10167 D27 0.92692 0.00003 0.00000 0.00659 0.00657 0.93349 D28 -1.10219 -0.00002 0.00000 -0.00726 -0.01032 -1.11250 D29 0.58725 -0.00010 0.00000 -0.02342 -0.02347 0.56379 D30 -2.79933 -0.00014 0.00000 -0.02058 -0.02095 -2.82028 D31 -2.98934 0.00002 0.00000 0.01080 0.01119 -2.97814 D32 -0.09273 -0.00002 0.00000 0.01365 0.01371 -0.07903 D33 -1.14949 -0.00002 0.00000 -0.00386 -0.00281 -1.15230 D34 1.74711 -0.00006 0.00000 -0.00101 -0.00030 1.74681 D35 -0.55905 0.00009 0.00000 0.03469 0.03493 -0.52412 D36 -2.73461 0.00007 0.00000 0.03436 0.03448 -2.70014 D37 1.54861 0.00007 0.00000 0.03570 0.03576 1.58437 D38 3.00480 -0.00003 0.00000 0.00169 0.00185 3.00665 D39 0.82923 -0.00005 0.00000 0.00137 0.00140 0.83063 D40 -1.17073 -0.00004 0.00000 0.00271 0.00268 -1.16804 D41 1.21351 0.00002 0.00000 0.00443 0.00466 1.21816 D42 -0.96206 0.00000 0.00000 0.00411 0.00421 -0.95786 D43 -2.96202 0.00000 0.00000 0.00545 0.00549 -2.95653 D44 -3.04703 -0.00001 0.00000 0.02044 0.02062 -3.02641 D45 0.99203 0.00000 0.00000 0.01613 0.01505 1.00707 D46 -1.01811 0.00001 0.00000 0.03576 0.03955 -0.97855 D47 1.11399 0.00000 0.00000 0.01608 0.01658 1.13057 D48 -1.13014 0.00001 0.00000 0.01176 0.01101 -1.11913 D49 -3.14028 0.00003 0.00000 0.03140 0.03552 -3.10475 D50 -0.93074 -0.00002 0.00000 0.01519 0.01499 -0.91576 D51 3.10831 -0.00001 0.00000 0.01088 0.00942 3.11772 D52 1.09817 0.00001 0.00000 0.03051 0.03392 1.13210 D53 0.00593 -0.00001 0.00000 -0.03371 -0.03367 -0.02774 D54 2.17412 0.00002 0.00000 -0.03427 -0.03420 2.13992 D55 -2.09046 0.00002 0.00000 -0.03634 -0.03621 -2.12667 D56 -2.16231 -0.00002 0.00000 -0.03112 -0.03117 -2.19348 D57 0.00589 0.00000 0.00000 -0.03169 -0.03170 -0.02581 D58 2.02449 0.00001 0.00000 -0.03376 -0.03371 1.99078 D59 2.10296 -0.00004 0.00000 -0.03384 -0.03394 2.06902 D60 -2.01203 -0.00001 0.00000 -0.03441 -0.03447 -2.04650 D61 0.00657 0.00000 0.00000 -0.03648 -0.03648 -0.02990 D62 0.00239 0.00001 0.00000 -0.01344 -0.01345 -0.01106 D63 1.76889 0.00000 0.00000 0.02176 0.02171 1.79060 D64 -1.93680 0.00017 0.00000 0.01172 0.00968 -1.92712 D65 -1.77360 0.00005 0.00000 0.02199 0.02194 -1.75165 D66 -0.00709 0.00004 0.00000 0.05719 0.05710 0.05000 D67 2.57040 0.00021 0.00000 0.04716 0.04507 2.61547 D68 1.94351 -0.00021 0.00000 -0.05728 -0.05555 1.88796 D69 -2.57318 -0.00021 0.00000 -0.02208 -0.02039 -2.59357 D70 0.00432 -0.00005 0.00000 -0.03211 -0.03242 -0.02811 D71 2.05869 0.00003 0.00000 0.21111 0.20795 2.26664 D72 -2.56425 -0.00010 0.00000 0.17563 0.17391 -2.39034 D73 0.07370 0.00011 0.00000 0.24301 0.23976 0.31346 D74 -2.06114 0.00001 0.00000 -0.19518 -0.19267 -2.25381 D75 -0.08049 -0.00003 0.00000 -0.19246 -0.18983 -0.27031 D76 2.56795 0.00008 0.00000 -0.20694 -0.20664 2.36131 D77 -0.12215 -0.00016 0.00000 -0.35884 -0.35706 -0.47921 D78 1.96580 -0.00023 0.00000 -0.35389 -0.35623 1.60957 D79 -2.20223 -0.00016 0.00000 -0.34792 -0.34479 -2.54702 D80 0.12471 0.00013 0.00000 0.33983 0.33820 0.46291 D81 -1.96326 0.00019 0.00000 0.33498 0.33743 -1.62584 D82 2.20550 0.00012 0.00000 0.32312 0.31997 2.52547 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.636805 0.001800 NO RMS Displacement 0.093484 0.001200 NO Predicted change in Energy=-4.838584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812176 0.699267 1.538125 2 6 0 1.103638 1.359662 0.357090 3 6 0 1.138916 -1.372482 0.367225 4 6 0 0.824066 -0.711378 1.537780 5 1 0 0.356808 1.235565 2.366391 6 1 0 0.376058 -1.254138 2.366192 7 6 0 2.110035 0.780664 -0.617857 8 1 0 1.931994 1.178607 -1.625985 9 1 0 3.106885 1.143593 -0.332816 10 6 0 2.113645 -0.777992 -0.626828 11 1 0 1.911500 -1.166903 -1.634140 12 1 0 3.121435 -1.137332 -0.375585 13 1 0 1.001177 -2.451410 0.316213 14 1 0 0.964253 2.438816 0.310772 15 6 0 -0.734019 -0.690201 -0.829495 16 1 0 -0.413263 -1.356842 -1.617870 17 6 0 -0.714859 0.692628 -0.825388 18 1 0 -0.410989 1.339578 -1.638188 19 8 0 -1.766493 -1.125605 -0.008463 20 8 0 -1.766949 1.143394 -0.023948 21 6 0 -2.606179 0.012192 0.136180 22 1 0 -3.399965 0.007391 -0.636278 23 1 0 -3.045313 0.014452 1.136168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384166 0.000000 3 C 2.402063 2.732390 0.000000 4 C 1.410695 2.400291 1.380720 0.000000 5 H 1.086738 2.147194 3.377908 2.166913 0.000000 6 H 2.166029 3.376065 2.142855 1.086999 2.489777 7 C 2.517801 1.516112 2.559198 2.920046 3.490912 8 H 3.390479 2.156743 3.333153 3.848240 4.292262 9 H 2.993917 2.129708 3.270105 3.485872 3.854491 10 C 2.926284 2.560816 1.513822 2.520511 4.012511 11 H 3.841142 3.316801 2.155136 3.383946 4.918655 12 H 3.516825 3.292916 2.130127 3.019984 4.559850 13 H 3.384606 3.812668 1.088880 2.133379 4.267578 14 H 2.134374 1.089103 3.815715 3.383625 2.458123 15 C 3.150708 2.997817 2.324980 2.834090 3.887437 16 H 3.961009 3.685221 2.519942 3.450468 4.815383 17 C 2.813907 2.269388 3.020511 3.150252 3.410382 18 H 3.463394 2.505122 3.712029 3.977255 4.078846 19 O 3.517332 3.814163 2.939982 3.045234 3.965282 20 O 3.047819 2.903831 3.863508 3.548595 3.198837 21 C 3.758014 3.953128 3.999555 3.775529 3.905095 22 H 4.790496 4.806024 4.848970 4.804747 4.963645 23 H 3.938370 4.430615 4.474665 3.957299 3.818245 6 7 8 9 10 6 H 0.000000 7 C 4.006449 0.000000 8 H 4.927135 1.098353 0.000000 9 H 4.526717 1.098488 1.747536 0.000000 10 C 3.493436 1.558686 2.204448 2.182993 0.000000 11 H 4.285773 2.205735 2.345614 2.908742 1.098541 12 H 3.881762 2.181818 2.888225 2.281372 1.099039 13 H 2.454923 3.542365 4.220850 4.216549 2.219738 14 H 4.267157 2.219152 2.505130 2.585088 3.542323 15 C 3.429681 3.208874 3.351785 4.285094 2.856216 16 H 4.062798 3.454850 3.453810 4.504996 2.775337 17 C 3.894378 2.833875 2.807661 3.879656 3.194149 18 H 4.835480 2.776512 2.348537 3.757372 3.446844 19 O 3.200943 4.362647 4.648072 5.385562 3.944450 20 O 4.006670 3.938947 4.031121 4.883611 4.371979 21 C 3.933228 4.837540 5.006072 5.842870 4.845958 22 H 4.986445 5.564026 5.548068 6.612273 5.569274 23 H 3.850722 5.499208 5.810191 6.425139 5.509171 11 12 13 14 15 11 H 0.000000 12 H 1.746075 0.000000 13 H 2.506496 2.588606 0.000000 14 H 4.204898 4.232416 4.890368 0.000000 15 C 2.805970 3.907746 2.724960 3.738326 0.000000 16 H 2.332566 3.753072 2.634273 4.474844 1.081124 17 C 3.318086 4.274135 3.759389 2.675715 1.382968 18 H 3.417078 4.495249 4.492826 2.626416 2.208696 19 O 4.021463 4.901710 3.085964 4.501553 1.389127 20 O 4.632621 5.405705 4.549818 3.041319 2.253424 21 C 4.993368 5.864202 4.372044 4.320528 2.220556 22 H 5.530493 6.626237 5.130594 5.084794 2.762470 23 H 5.800017 6.452967 4.809042 4.757671 3.114875 16 17 18 19 20 16 H 0.000000 17 C 2.217953 0.000000 18 H 2.696498 1.082370 0.000000 19 O 2.115394 2.253724 3.251234 0.000000 20 O 3.259483 1.397279 2.117283 2.269052 0.000000 21 C 3.124072 2.228160 3.119166 1.421470 1.417591 22 H 3.427104 2.777608 3.422357 2.084721 2.081392 23 H 4.048809 3.120679 4.048787 2.060410 2.062666 21 22 23 21 C 0.000000 22 H 1.107615 0.000000 23 H 1.092163 1.807593 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 0.821989 0.680693 1.474757 2 6 0 1.081817 1.361867 0.298148 3 6 0 1.137086 -1.369749 0.263845 4 6 0 0.844076 -0.729639 1.451612 5 1 0 0.381645 1.200359 2.321541 6 1 0 0.418902 -1.288811 2.281142 7 6 0 2.070017 0.806010 -0.708369 8 1 0 1.866294 1.218474 -1.705741 9 1 0 3.070421 1.171950 -0.440121 10 6 0 2.084702 -0.752237 -0.742314 11 1 0 1.862594 -1.126703 -1.750895 12 1 0 3.100502 -1.107837 -0.519634 13 1 0 1.006037 -2.448752 0.198725 14 1 0 0.933612 2.440527 0.272228 15 6 0 -0.767384 -0.682886 -0.879284 16 1 0 -0.459768 -1.334529 -1.685239 17 6 0 -0.758144 0.699811 -0.853523 18 1 0 -0.477467 1.361816 -1.662532 19 8 0 -1.777804 -1.139042 -0.042236 20 8 0 -1.795030 1.129849 -0.021463 21 6 0 -2.622207 -0.010083 0.139461 22 1 0 -3.433244 -0.008705 -0.614878 23 1 0 -3.038564 -0.026965 1.149006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677068 0.9967161 0.9246282 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 649.5338355536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009507 -0.000691 -0.003813 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490076724 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064857 0.000271490 -0.000299138 2 6 0.000465383 -0.000002990 0.000362485 3 6 -0.000612047 -0.000454517 -0.000863085 4 6 0.000311477 0.000075562 0.000972235 5 1 -0.000202403 -0.000021640 -0.000053406 6 1 -0.000051224 0.000000577 -0.000020148 7 6 -0.000663348 -0.000327608 -0.000032569 8 1 0.000009706 -0.000105042 0.000057443 9 1 -0.000039689 -0.000026285 0.000110511 10 6 0.000326548 0.000469489 -0.000004578 11 1 -0.000067752 0.000116025 0.000103308 12 1 -0.000149545 -0.000001268 0.000044702 13 1 0.000344088 -0.000042468 0.000058492 14 1 -0.000131918 -0.000066074 -0.000201298 15 6 0.004341162 -0.001398581 0.000001104 16 1 -0.000212702 0.000078334 -0.000280293 17 6 0.000090622 0.001524723 -0.001160185 18 1 0.000209119 0.000105619 0.000158761 19 8 -0.005722936 -0.001390475 -0.001258904 20 8 -0.002458951 0.001848151 -0.001043008 21 6 0.001487475 -0.000722519 0.002678261 22 1 0.002022214 -0.000238163 0.000146740 23 1 0.000639863 0.000307660 0.000522571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722936 RMS 0.001144892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002993816 RMS 0.000515639 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00025 0.00173 0.00266 0.00417 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02369 0.02529 0.02832 0.03217 0.03487 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05472 0.07197 0.07202 0.07503 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09373 Eigenvalues --- 0.09510 0.09995 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12558 0.14558 0.18553 0.18962 Eigenvalues --- 0.22739 0.25278 0.25516 0.25888 0.28471 Eigenvalues --- 0.28655 0.29879 0.30408 0.31509 0.31805 Eigenvalues --- 0.31910 0.32729 0.33950 0.35262 0.35272 Eigenvalues --- 0.35972 0.36063 0.36959 0.38791 0.39046 Eigenvalues --- 0.41450 0.41522 0.43836 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D76 1 -0.56350 -0.56023 -0.17547 0.17429 -0.15630 D72 R18 D1 D29 D65 1 0.15398 0.12359 -0.11773 0.11773 -0.11207 RFO step: Lambda0=8.273585211D-06 Lambda=-1.34501784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05095530 RMS(Int)= 0.00309751 Iteration 2 RMS(Cart)= 0.00377144 RMS(Int)= 0.00101318 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00101318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 -0.00002 0.00000 -0.00254 -0.00269 2.61301 R2 2.66583 0.00045 0.00000 0.00225 0.00198 2.66781 R3 2.05364 0.00003 0.00000 0.00067 0.00067 2.05431 R4 2.86504 -0.00033 0.00000 -0.00317 -0.00292 2.86212 R5 2.05811 -0.00004 0.00000 -0.00041 -0.00041 2.05769 R6 4.28852 -0.00026 0.00000 0.05820 0.05814 4.34667 R7 2.60918 0.00085 0.00000 0.00405 0.00393 2.61311 R8 2.86071 0.00001 0.00000 0.00120 0.00141 2.86212 R9 2.05769 0.00000 0.00000 0.00007 0.00007 2.05775 R10 4.39358 -0.00021 0.00000 -0.03551 -0.03564 4.35793 R11 2.05413 0.00001 0.00000 0.00018 0.00018 2.05431 R12 2.07559 -0.00009 0.00000 -0.00025 -0.00025 2.07533 R13 2.07584 -0.00002 0.00000 0.00050 0.00050 2.07634 R14 2.94549 -0.00020 0.00000 -0.00288 -0.00227 2.94322 R15 2.07594 -0.00012 0.00000 -0.00034 -0.00034 2.07560 R16 2.07688 -0.00013 0.00000 -0.00064 -0.00064 2.07625 R17 2.04303 0.00009 0.00000 0.00033 0.00033 2.04336 R18 2.61343 0.00185 0.00000 0.00122 0.00110 2.61453 R19 2.62507 0.00299 0.00000 0.00919 0.00899 2.63406 R20 2.04538 0.00000 0.00000 -0.00179 -0.00179 2.04359 R21 2.64047 0.00116 0.00000 -0.00752 -0.00718 2.63329 R22 2.68619 -0.00096 0.00000 -0.00178 -0.00216 2.68403 R23 2.67886 0.00009 0.00000 0.00694 0.00698 2.68584 R24 2.09309 -0.00155 0.00000 -0.00681 -0.00681 2.08628 R25 2.06389 0.00022 0.00000 0.00319 0.00319 2.06708 A1 2.06588 0.00017 0.00000 0.00271 0.00286 2.06875 A2 2.09797 -0.00008 0.00000 -0.00095 -0.00102 2.09695 A3 2.09116 -0.00008 0.00000 -0.00096 -0.00106 2.09010 A4 2.10163 -0.00015 0.00000 0.00277 0.00259 2.10422 A5 2.07383 0.00009 0.00000 0.00378 0.00355 2.07738 A6 1.70684 0.00019 0.00000 -0.00637 -0.00612 1.70072 A7 2.02196 0.00010 0.00000 0.00161 0.00183 2.02379 A8 1.65549 -0.00011 0.00000 -0.00907 -0.00937 1.64612 A9 1.73810 -0.00019 0.00000 -0.00328 -0.00322 1.73489 A10 2.11238 -0.00029 0.00000 -0.00471 -0.00489 2.10749 A11 2.07751 0.00012 0.00000 0.00041 0.00011 2.07762 A12 1.68320 0.00012 0.00000 0.01423 0.01447 1.69767 A13 2.02618 0.00013 0.00000 -0.00324 -0.00298 2.02320 A14 1.63630 -0.00011 0.00000 0.00385 0.00352 1.63982 A15 1.73631 0.00009 0.00000 0.00089 0.00098 1.73729 A16 2.07250 -0.00015 0.00000 -0.00335 -0.00317 2.06934 A17 2.08937 0.00009 0.00000 0.00103 0.00090 2.09027 A18 2.09556 0.00005 0.00000 0.00079 0.00069 2.09626 A19 1.92225 -0.00004 0.00000 0.00142 0.00144 1.92369 A20 1.88530 -0.00017 0.00000 -0.00077 -0.00074 1.88456 A21 1.96831 0.00035 0.00000 0.00132 0.00126 1.96957 A22 1.83959 0.00009 0.00000 -0.00087 -0.00088 1.83871 A23 1.93627 -0.00012 0.00000 0.00015 0.00021 1.93648 A24 1.90686 -0.00013 0.00000 -0.00147 -0.00150 1.90536 A25 1.96864 0.00011 0.00000 0.00078 0.00066 1.96930 A26 1.92262 -0.00003 0.00000 -0.00052 -0.00049 1.92213 A27 1.88800 -0.00008 0.00000 -0.00136 -0.00132 1.88668 A28 1.93785 -0.00004 0.00000 -0.00109 -0.00102 1.93683 A29 1.90473 -0.00001 0.00000 0.00090 0.00090 1.90563 A30 1.83651 0.00006 0.00000 0.00134 0.00132 1.83783 A31 1.52617 0.00033 0.00000 0.01721 0.01721 1.54339 A32 1.85536 -0.00001 0.00000 0.01182 0.01196 1.86732 A33 1.77475 0.00047 0.00000 0.01493 0.01587 1.79062 A34 2.23269 -0.00023 0.00000 -0.01077 -0.01073 2.22196 A35 2.04681 0.00021 0.00000 -0.01646 -0.01578 2.03103 A36 1.89858 -0.00033 0.00000 0.00497 0.00275 1.90133 A37 1.88236 -0.00019 0.00000 -0.01327 -0.01330 1.86906 A38 1.56143 0.00019 0.00000 -0.01372 -0.01386 1.54757 A39 1.78203 -0.00011 0.00000 0.00218 0.00354 1.78558 A40 2.21344 -0.00013 0.00000 0.00650 0.00670 2.22015 A41 1.89003 0.00019 0.00000 0.01402 0.01229 1.90232 A42 2.03676 -0.00001 0.00000 -0.00657 -0.00585 2.03091 A43 1.82173 -0.00065 0.00000 0.03540 0.02797 1.84970 A44 1.82670 -0.00053 0.00000 0.02850 0.02222 1.84892 A45 1.85201 0.00217 0.00000 0.02723 0.02170 1.87372 A46 1.92720 -0.00155 0.00000 -0.01416 -0.01280 1.91441 A47 1.90958 -0.00001 0.00000 0.00404 0.00542 1.91500 A48 1.92725 -0.00132 0.00000 -0.01303 -0.01171 1.91554 A49 1.91751 -0.00034 0.00000 -0.00583 -0.00450 1.91301 A50 1.92880 0.00108 0.00000 0.00262 0.00249 1.93129 D1 -0.59563 0.00018 0.00000 0.01255 0.01255 -0.58307 D2 2.99676 0.00005 0.00000 -0.00811 -0.00823 2.98854 D3 1.15552 0.00013 0.00000 -0.00148 -0.00173 1.15378 D4 2.79916 0.00015 0.00000 0.00914 0.00923 2.80839 D5 0.10837 0.00002 0.00000 -0.01152 -0.01155 0.09682 D6 -1.73288 0.00010 0.00000 -0.00489 -0.00506 -1.73794 D7 0.01199 -0.00012 0.00000 -0.01331 -0.01331 -0.00132 D8 -2.88801 -0.00005 0.00000 -0.00636 -0.00626 -2.89427 D9 2.90140 -0.00008 0.00000 -0.00991 -0.01000 2.89140 D10 0.00141 -0.00002 0.00000 -0.00296 -0.00295 -0.00154 D11 2.74748 -0.00001 0.00000 -0.01098 -0.01097 2.73650 D12 -1.53507 -0.00001 0.00000 -0.01168 -0.01167 -1.54674 D13 0.57405 -0.00007 0.00000 -0.01322 -0.01327 0.56078 D14 -0.83214 0.00012 0.00000 0.00963 0.00962 -0.82252 D15 1.16850 0.00011 0.00000 0.00892 0.00892 1.17742 D16 -3.00557 0.00005 0.00000 0.00738 0.00732 -2.99825 D17 0.96749 -0.00013 0.00000 0.00156 0.00150 0.96899 D18 2.96813 -0.00014 0.00000 0.00085 0.00080 2.96893 D19 -1.20594 -0.00020 0.00000 -0.00069 -0.00080 -1.20674 D20 -0.98801 -0.00001 0.00000 -0.00510 -0.00475 -0.99276 D21 3.04715 0.00010 0.00000 -0.00327 -0.00345 3.04369 D22 1.00116 0.00007 0.00000 0.00651 0.00548 1.00663 D23 1.13484 -0.00016 0.00000 -0.00536 -0.00512 1.12973 D24 -1.11319 -0.00004 0.00000 -0.00353 -0.00382 -1.11701 D25 3.12401 -0.00007 0.00000 0.00625 0.00511 3.12912 D26 -3.10167 -0.00011 0.00000 -0.00642 -0.00595 -3.10762 D27 0.93349 0.00000 0.00000 -0.00459 -0.00465 0.92883 D28 -1.11250 -0.00002 0.00000 0.00519 0.00428 -1.10823 D29 0.56379 -0.00001 0.00000 0.01411 0.01410 0.57789 D30 -2.82028 -0.00007 0.00000 0.00717 0.00706 -2.81322 D31 -2.97814 -0.00011 0.00000 -0.00811 -0.00800 -2.98614 D32 -0.07903 -0.00017 0.00000 -0.01505 -0.01504 -0.09407 D33 -1.15230 0.00010 0.00000 0.00162 0.00195 -1.15035 D34 1.74681 0.00005 0.00000 -0.00532 -0.00509 1.74172 D35 -0.52412 0.00000 0.00000 -0.01532 -0.01524 -0.53936 D36 -2.70014 0.00000 0.00000 -0.01406 -0.01402 -2.71416 D37 1.58437 -0.00001 0.00000 -0.01462 -0.01460 1.56977 D38 3.00665 0.00009 0.00000 0.00547 0.00551 3.01216 D39 0.83063 0.00010 0.00000 0.00673 0.00673 0.83736 D40 -1.16804 0.00009 0.00000 0.00617 0.00615 -1.16189 D41 1.21816 0.00002 0.00000 0.00306 0.00313 1.22129 D42 -0.95786 0.00003 0.00000 0.00432 0.00435 -0.95351 D43 -2.95653 0.00002 0.00000 0.00375 0.00377 -2.95276 D44 -3.02641 -0.00024 0.00000 -0.01062 -0.01052 -3.03693 D45 1.00707 -0.00010 0.00000 -0.00720 -0.00755 0.99952 D46 -0.97855 0.00007 0.00000 -0.02300 -0.02176 -1.00031 D47 1.13057 0.00006 0.00000 -0.00859 -0.00841 1.12216 D48 -1.11913 0.00020 0.00000 -0.00517 -0.00544 -1.12457 D49 -3.10475 0.00037 0.00000 -0.02097 -0.01965 -3.12440 D50 -0.91576 -0.00006 0.00000 -0.00626 -0.00629 -0.92205 D51 3.11772 0.00007 0.00000 -0.00284 -0.00333 3.11440 D52 1.13210 0.00025 0.00000 -0.01864 -0.01753 1.11456 D53 -0.02774 0.00006 0.00000 0.01406 0.01406 -0.01369 D54 2.13992 0.00006 0.00000 0.01311 0.01313 2.15305 D55 -2.12667 0.00010 0.00000 0.01464 0.01468 -2.11199 D56 -2.19348 -0.00006 0.00000 0.01109 0.01106 -2.18241 D57 -0.02581 -0.00005 0.00000 0.01014 0.01013 -0.01568 D58 1.99078 -0.00001 0.00000 0.01167 0.01169 2.00247 D59 2.06902 -0.00003 0.00000 0.01293 0.01290 2.08192 D60 -2.04650 -0.00002 0.00000 0.01198 0.01197 -2.03453 D61 -0.02990 0.00002 0.00000 0.01352 0.01352 -0.01638 D62 -0.01106 -0.00002 0.00000 0.00695 0.00695 -0.00411 D63 1.79060 0.00000 0.00000 -0.01947 -0.01960 1.77100 D64 -1.92712 0.00011 0.00000 0.00418 0.00355 -1.92358 D65 -1.75165 -0.00036 0.00000 -0.02140 -0.02135 -1.77300 D66 0.05000 -0.00033 0.00000 -0.04782 -0.04789 0.00211 D67 2.61547 -0.00023 0.00000 -0.02417 -0.02475 2.59072 D68 1.88796 0.00036 0.00000 0.03149 0.03192 1.91988 D69 -2.59357 0.00039 0.00000 0.00508 0.00537 -2.58820 D70 -0.02811 0.00050 0.00000 0.02872 0.02852 0.00041 D71 2.26664 -0.00137 0.00000 -0.11416 -0.11497 2.15167 D72 -2.39034 -0.00070 0.00000 -0.09037 -0.09087 -2.48121 D73 0.31346 -0.00145 0.00000 -0.13586 -0.13670 0.17676 D74 -2.25381 0.00097 0.00000 0.10114 0.10167 -2.15214 D75 -0.27031 0.00078 0.00000 0.09259 0.09307 -0.17725 D76 2.36131 0.00081 0.00000 0.11751 0.11726 2.47857 D77 -0.47921 0.00133 0.00000 0.19397 0.19431 -0.28490 D78 1.60957 0.00019 0.00000 0.18680 0.18599 1.79556 D79 -2.54702 0.00052 0.00000 0.18357 0.18437 -2.36266 D80 0.46291 -0.00094 0.00000 -0.17762 -0.17786 0.28505 D81 -1.62584 0.00036 0.00000 -0.16971 -0.16884 -1.79468 D82 2.52547 0.00010 0.00000 -0.16050 -0.16138 2.36409 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.332615 0.001800 NO RMS Displacement 0.050692 0.001200 NO Predicted change in Energy=-8.589941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782608 0.704735 1.529411 2 6 0 1.104053 1.366010 0.358356 3 6 0 1.112301 -1.367332 0.359017 4 6 0 0.787714 -0.706998 1.529802 5 1 0 0.312781 1.242762 2.348900 6 1 0 0.323104 -1.248112 2.350230 7 6 0 2.117220 0.780771 -0.603364 8 1 0 1.955102 1.178671 -1.614046 9 1 0 3.112762 1.138350 -0.306222 10 6 0 2.114454 -0.776691 -0.610908 11 1 0 1.935088 -1.164599 -1.622716 12 1 0 3.113278 -1.140856 -0.333638 13 1 0 0.977936 -2.446636 0.306224 14 1 0 0.964168 2.444562 0.305172 15 6 0 -0.717238 -0.693743 -0.872748 16 1 0 -0.387758 -1.350684 -1.665890 17 6 0 -0.715966 0.689805 -0.874933 18 1 0 -0.386468 1.342147 -1.672026 19 8 0 -1.786385 -1.143922 -0.099977 20 8 0 -1.783288 1.145564 -0.103642 21 6 0 -2.579365 0.001747 0.175629 22 1 0 -3.472245 0.001028 -0.473683 23 1 0 -2.869300 0.004946 1.230349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382744 0.000000 3 C 2.402494 2.733354 0.000000 4 C 1.411742 2.402024 1.382800 0.000000 5 H 1.087093 2.145591 3.378084 2.167498 0.000000 6 H 2.167602 3.378028 2.145221 1.087092 2.490895 7 C 2.517081 1.514569 2.559372 2.920863 3.490744 8 H 3.388315 2.156328 3.329477 3.847378 4.290252 9 H 2.997864 2.128005 3.274573 3.490292 3.860112 10 C 2.923936 2.559600 1.514570 2.519472 4.010571 11 H 3.841682 3.319525 2.155307 3.385888 4.919451 12 H 3.508445 3.286369 2.129548 3.011460 4.551970 13 H 3.386071 3.815087 1.088916 2.135338 4.269263 14 H 2.135116 1.088885 3.815151 3.385732 2.458750 15 C 3.158424 3.012523 2.306118 2.835014 3.897435 16 H 3.975481 3.701824 2.520060 3.465331 4.830658 17 C 2.833163 2.300157 3.016124 3.161466 3.428874 18 H 3.467308 2.518863 3.703069 3.978618 4.082483 19 O 3.559798 3.855445 2.943292 3.077835 4.012450 20 O 3.073274 2.932366 3.861752 3.565134 3.227679 21 C 3.691853 3.932197 3.941625 3.697747 3.824622 22 H 4.755140 4.847469 4.856321 4.760515 4.882140 23 H 3.730359 4.289569 4.300641 3.737686 3.592908 6 7 8 9 10 6 H 0.000000 7 C 4.007360 0.000000 8 H 4.926274 1.098219 0.000000 9 H 4.531460 1.098753 1.747057 0.000000 10 C 3.492780 1.557483 2.203433 2.181017 0.000000 11 H 4.288330 2.203796 2.343371 2.902352 1.098362 12 H 3.872948 2.181177 2.891543 2.279371 1.098702 13 H 2.458297 3.541394 4.217243 4.217190 2.218450 14 H 4.269551 2.218821 2.503563 2.587750 3.541022 15 C 3.431796 3.206386 3.346170 4.283271 2.844981 16 H 4.079837 3.456440 3.448088 4.505289 2.775521 17 C 3.903443 2.847625 2.814228 3.896637 3.198686 18 H 4.836473 2.779503 2.347985 3.761856 3.445295 19 O 3.234859 4.381321 4.656776 5.408599 3.951260 20 O 4.023439 3.949273 4.032117 4.900244 4.375474 21 C 3.836061 4.824067 5.014925 5.824462 4.822504 22 H 4.892802 5.645080 5.669511 6.684598 5.642240 23 H 3.607733 5.369338 5.722156 6.279389 5.370195 11 12 13 14 15 11 H 0.000000 12 H 1.746545 0.000000 13 H 2.506107 2.583442 0.000000 14 H 4.205411 4.228709 4.891217 0.000000 15 C 2.796245 3.894022 2.708547 3.750143 0.000000 16 H 2.330687 3.751823 2.637322 4.485162 1.081297 17 C 3.320553 4.278718 3.755223 2.700864 1.383550 18 H 3.416991 4.494976 4.486641 2.636066 2.212035 19 O 4.021010 4.905233 3.082780 4.539483 1.393884 20 O 4.633654 5.408972 4.549313 3.066437 2.260760 21 C 4.997469 5.828472 4.320420 4.305898 2.247291 22 H 5.649620 6.685254 5.138426 5.124376 2.869150 23 H 5.708762 6.288893 4.654620 4.637149 3.089103 16 17 18 19 20 16 H 0.000000 17 C 2.212901 0.000000 18 H 2.692838 1.081423 0.000000 19 O 2.109738 2.260290 3.257552 0.000000 20 O 3.258738 1.393478 2.109402 2.289491 0.000000 21 C 3.165976 2.247079 3.165328 1.420329 1.421285 22 H 3.572470 2.869232 3.571644 2.071881 2.073516 23 H 4.047714 3.088381 4.046769 2.064551 2.063968 21 22 23 21 C 0.000000 22 H 1.104011 0.000000 23 H 1.093849 1.807562 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 0.813556 0.703806 1.467774 2 6 0 1.099585 1.366232 0.288215 3 6 0 1.109153 -1.367105 0.286279 4 6 0 0.819346 -0.707924 1.466799 5 1 0 0.368145 1.240904 2.301384 6 1 0 0.379692 -1.249964 2.300265 7 6 0 2.083871 0.782315 -0.703824 8 1 0 1.891465 1.180988 -1.708874 9 1 0 3.087668 1.140143 -0.436225 10 6 0 2.081624 -0.775141 -0.712622 11 1 0 1.872319 -1.162283 -1.718958 12 1 0 3.088454 -1.139038 -0.465604 13 1 0 0.973787 -2.446431 0.236592 14 1 0 0.957660 2.444758 0.240157 15 6 0 -0.756661 -0.693394 -0.889744 16 1 0 -0.450691 -1.349499 -1.692933 17 6 0 -0.756115 0.690155 -0.890777 18 1 0 -0.450870 1.343336 -1.696789 19 8 0 -1.802049 -1.144764 -0.085790 20 8 0 -1.800155 1.144726 -0.087578 21 6 0 -2.586995 0.000273 0.214349 22 1 0 -3.498859 -0.000345 -0.408020 23 1 0 -2.845318 0.002435 1.277256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515906 0.9975173 0.9262617 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 648.8496215150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007496 0.001179 0.002940 Ang= 0.93 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=164757679. 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) = -500.490575796 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.000111315 -0.000078395 -0.000006140 2 6 0.000056475 -0.000018469 0.000093038 3 6 -0.000100624 0.000121340 0.000131688 4 6 0.000017451 0.000014130 -0.000227236 5 1 0.000006058 -0.000006779 0.000003262 6 1 0.000007481 0.000003449 0.000014529 7 6 0.000058554 0.000047398 -0.000000172 8 1 -0.000036903 0.000019010 -0.000013714 9 1 0.000004769 0.000008734 -0.000057566 10 6 -0.000018193 -0.000069411 0.000005090 11 1 0.000031869 -0.000012188 -0.000016549 12 1 0.000007208 -0.000006761 0.000016616 13 1 -0.000033353 0.000000309 0.000049986 14 1 -0.000021867 0.000009972 0.000025233 15 6 -0.001117318 0.000326290 0.000339199 16 1 0.000016086 0.000011238 0.000021342 17 6 -0.000428346 -0.000302858 0.000185532 18 1 0.000087746 -0.000001791 0.000059469 19 8 0.001264759 -0.000071469 0.000154487 20 8 0.000458040 -0.000366326 0.000118639 21 6 0.000188419 0.000373171 -0.001007278 22 1 -0.000483008 0.000096788 0.000220054 23 1 0.000146013 -0.000097383 -0.000109508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264759 RMS 0.000281039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981762 RMS 0.000135313 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00026 0.00186 0.00352 0.00447 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02375 0.02529 0.02833 0.03217 0.03494 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07939 0.08524 0.09193 0.09447 Eigenvalues --- 0.09531 0.10089 0.10657 0.10963 0.11802 Eigenvalues --- 0.11867 0.12636 0.14565 0.18602 0.18983 Eigenvalues --- 0.23142 0.25511 0.25789 0.25891 0.28656 Eigenvalues --- 0.29199 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31971 0.32739 0.33960 0.35265 0.35274 Eigenvalues --- 0.35973 0.36064 0.37268 0.38792 0.39084 Eigenvalues --- 0.41529 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56382 0.55991 -0.17473 0.17429 0.15681 D72 R18 D1 D29 D13 1 -0.15566 -0.12391 0.11802 -0.11724 -0.11244 RFO step: Lambda0=5.136388180D-07 Lambda=-2.15807629D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874394 RMS(Int)= 0.00005169 Iteration 2 RMS(Cart)= 0.00006241 RMS(Int)= 0.00001620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00002 0.00000 -0.00060 -0.00059 2.61241 R2 2.66781 -0.00011 0.00000 -0.00059 -0.00058 2.66722 R3 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R4 2.86212 0.00001 0.00000 -0.00041 -0.00042 2.86171 R5 2.05769 0.00001 0.00000 0.00005 0.00005 2.05774 R6 4.34667 -0.00001 0.00000 0.01373 0.01373 4.36040 R7 2.61311 -0.00019 0.00000 0.00062 0.00063 2.61374 R8 2.86212 0.00000 0.00000 0.00071 0.00071 2.86283 R9 2.05775 0.00000 0.00000 0.00004 0.00004 2.05780 R10 4.35793 -0.00004 0.00000 -0.02016 -0.02016 4.33777 R11 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R12 2.07533 0.00002 0.00000 0.00033 0.00033 2.07566 R13 2.07634 -0.00001 0.00000 0.00004 0.00004 2.07639 R14 2.94322 0.00001 0.00000 0.00033 0.00033 2.94354 R15 2.07560 0.00001 0.00000 -0.00017 -0.00017 2.07543 R16 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07619 R17 2.04336 -0.00002 0.00000 0.00044 0.00044 2.04379 R18 2.61453 -0.00032 0.00000 -0.00037 -0.00038 2.61415 R19 2.63406 -0.00098 0.00000 -0.00086 -0.00086 2.63320 R20 2.04359 -0.00002 0.00000 -0.00035 -0.00035 2.04324 R21 2.63329 -0.00061 0.00000 -0.00337 -0.00337 2.62992 R22 2.68403 0.00011 0.00000 0.00021 0.00021 2.68425 R23 2.68584 -0.00035 0.00000 -0.00095 -0.00095 2.68489 R24 2.08628 0.00026 0.00000 0.00095 0.00095 2.08723 R25 2.06708 -0.00015 0.00000 -0.00049 -0.00049 2.06659 A1 2.06875 -0.00003 0.00000 0.00097 0.00096 2.06971 A2 2.09695 0.00003 0.00000 -0.00059 -0.00058 2.09636 A3 2.09010 0.00001 0.00000 -0.00001 -0.00001 2.09009 A4 2.10422 0.00005 0.00000 0.00359 0.00354 2.10776 A5 2.07738 -0.00002 0.00000 -0.00002 -0.00003 2.07736 A6 1.70072 -0.00008 0.00000 -0.00447 -0.00445 1.69627 A7 2.02379 -0.00002 0.00000 0.00022 0.00023 2.02402 A8 1.64612 0.00003 0.00000 -0.00534 -0.00534 1.64078 A9 1.73489 0.00002 0.00000 0.00087 0.00087 1.73575 A10 2.10749 0.00004 0.00000 -0.00336 -0.00341 2.10408 A11 2.07762 -0.00002 0.00000 -0.00088 -0.00089 2.07673 A12 1.69767 -0.00004 0.00000 0.00410 0.00412 1.70179 A13 2.02320 -0.00002 0.00000 0.00015 0.00015 2.02335 A14 1.63982 0.00005 0.00000 0.00686 0.00686 1.64668 A15 1.73729 0.00000 0.00000 -0.00107 -0.00107 1.73622 A16 2.06934 0.00004 0.00000 -0.00121 -0.00122 2.06812 A17 2.09027 -0.00002 0.00000 0.00022 0.00023 2.09050 A18 2.09626 -0.00001 0.00000 0.00089 0.00089 2.09715 A19 1.92369 0.00001 0.00000 -0.00114 -0.00111 1.92258 A20 1.88456 0.00003 0.00000 0.00219 0.00221 1.88677 A21 1.96957 -0.00007 0.00000 -0.00044 -0.00053 1.96904 A22 1.83871 -0.00002 0.00000 -0.00096 -0.00097 1.83774 A23 1.93648 0.00003 0.00000 0.00045 0.00047 1.93695 A24 1.90536 0.00002 0.00000 -0.00005 -0.00003 1.90533 A25 1.96930 -0.00002 0.00000 0.00002 -0.00006 1.96924 A26 1.92213 0.00000 0.00000 0.00090 0.00093 1.92306 A27 1.88668 0.00001 0.00000 -0.00157 -0.00155 1.88513 A28 1.93683 0.00001 0.00000 -0.00035 -0.00033 1.93650 A29 1.90563 0.00001 0.00000 0.00010 0.00013 1.90575 A30 1.83783 -0.00001 0.00000 0.00092 0.00090 1.83874 A31 1.54339 0.00003 0.00000 0.00627 0.00629 1.54967 A32 1.86732 -0.00001 0.00000 0.00393 0.00391 1.87123 A33 1.79062 -0.00027 0.00000 -0.00390 -0.00388 1.78674 A34 2.22196 -0.00002 0.00000 -0.00351 -0.00354 2.21842 A35 2.03103 -0.00007 0.00000 -0.00010 -0.00010 2.03093 A36 1.90133 0.00020 0.00000 -0.00024 -0.00024 1.90109 A37 1.86906 0.00005 0.00000 -0.00362 -0.00364 1.86542 A38 1.54757 -0.00001 0.00000 -0.00662 -0.00660 1.54097 A39 1.78558 -0.00017 0.00000 0.00013 0.00015 1.78572 A40 2.22015 0.00002 0.00000 0.00313 0.00310 2.22325 A41 1.90232 0.00004 0.00000 0.00026 0.00024 1.90256 A42 2.03091 0.00000 0.00000 0.00242 0.00241 2.03332 A43 1.84970 -0.00019 0.00000 -0.00168 -0.00170 1.84800 A44 1.84892 -0.00012 0.00000 -0.00128 -0.00131 1.84761 A45 1.87372 -0.00003 0.00000 -0.00069 -0.00071 1.87301 A46 1.91441 0.00038 0.00000 0.00372 0.00372 1.91812 A47 1.91500 -0.00027 0.00000 -0.00225 -0.00225 1.91275 A48 1.91554 0.00023 0.00000 0.00264 0.00264 1.91818 A49 1.91301 -0.00013 0.00000 -0.00165 -0.00165 1.91136 A50 1.93129 -0.00018 0.00000 -0.00173 -0.00172 1.92956 D1 -0.58307 0.00001 0.00000 0.00604 0.00605 -0.57702 D2 2.98854 -0.00002 0.00000 -0.00395 -0.00394 2.98460 D3 1.15378 0.00001 0.00000 -0.00223 -0.00224 1.15154 D4 2.80839 0.00000 0.00000 0.00437 0.00438 2.81277 D5 0.09682 -0.00002 0.00000 -0.00562 -0.00561 0.09120 D6 -1.73794 0.00000 0.00000 -0.00390 -0.00391 -1.74185 D7 -0.00132 -0.00001 0.00000 -0.00067 -0.00067 -0.00199 D8 -2.89427 -0.00002 0.00000 -0.00034 -0.00035 -2.89462 D9 2.89140 0.00000 0.00000 0.00091 0.00091 2.89232 D10 -0.00154 -0.00001 0.00000 0.00124 0.00124 -0.00031 D11 2.73650 -0.00004 0.00000 -0.01994 -0.01995 2.71655 D12 -1.54674 -0.00004 0.00000 -0.02047 -0.02047 -1.56721 D13 0.56078 -0.00003 0.00000 -0.01932 -0.01933 0.54145 D14 -0.82252 -0.00001 0.00000 -0.01034 -0.01034 -0.83287 D15 1.17742 -0.00001 0.00000 -0.01087 -0.01086 1.16656 D16 -2.99825 0.00000 0.00000 -0.00973 -0.00972 -3.00797 D17 0.96899 0.00003 0.00000 -0.01208 -0.01208 0.95691 D18 2.96893 0.00003 0.00000 -0.01261 -0.01260 2.95634 D19 -1.20674 0.00004 0.00000 -0.01146 -0.01145 -1.21819 D20 -0.99276 0.00000 0.00000 -0.00694 -0.00693 -0.99969 D21 3.04369 -0.00003 0.00000 -0.00702 -0.00703 3.03667 D22 1.00663 -0.00001 0.00000 -0.00798 -0.00798 0.99865 D23 1.12973 0.00005 0.00000 -0.00510 -0.00509 1.12463 D24 -1.11701 0.00002 0.00000 -0.00517 -0.00519 -1.12220 D25 3.12912 0.00003 0.00000 -0.00613 -0.00615 3.12297 D26 -3.10762 0.00003 0.00000 -0.00592 -0.00591 -3.11353 D27 0.92883 0.00000 0.00000 -0.00600 -0.00601 0.92283 D28 -1.10823 0.00002 0.00000 -0.00696 -0.00697 -1.11519 D29 0.57789 0.00000 0.00000 0.00769 0.00767 0.58556 D30 -2.81322 0.00001 0.00000 0.00726 0.00725 -2.80597 D31 -2.98614 0.00001 0.00000 -0.00323 -0.00324 -2.98938 D32 -0.09407 0.00001 0.00000 -0.00366 -0.00366 -0.09773 D33 -1.15035 -0.00003 0.00000 -0.00224 -0.00224 -1.15259 D34 1.74172 -0.00003 0.00000 -0.00267 -0.00266 1.73906 D35 -0.53936 0.00000 0.00000 -0.02077 -0.02077 -0.56013 D36 -2.71416 0.00000 0.00000 -0.02101 -0.02100 -2.73516 D37 1.56977 0.00000 0.00000 -0.02171 -0.02171 1.54807 D38 3.01216 0.00000 0.00000 -0.00996 -0.00997 3.00219 D39 0.83736 0.00000 0.00000 -0.01020 -0.01020 0.82716 D40 -1.16189 0.00001 0.00000 -0.01090 -0.01091 -1.17280 D41 1.22129 -0.00002 0.00000 -0.01231 -0.01232 1.20897 D42 -0.95351 -0.00001 0.00000 -0.01255 -0.01255 -0.96606 D43 -2.95276 -0.00001 0.00000 -0.01324 -0.01326 -2.96602 D44 -3.03693 0.00002 0.00000 -0.00719 -0.00718 -3.04411 D45 0.99952 0.00004 0.00000 -0.00659 -0.00660 0.99292 D46 -1.00031 -0.00007 0.00000 -0.00613 -0.00612 -1.00644 D47 1.12216 -0.00002 0.00000 -0.00574 -0.00572 1.11644 D48 -1.12457 -0.00001 0.00000 -0.00514 -0.00514 -1.12971 D49 -3.12440 -0.00011 0.00000 -0.00468 -0.00467 -3.12907 D50 -0.92205 -0.00001 0.00000 -0.00726 -0.00725 -0.92930 D51 3.11440 0.00000 0.00000 -0.00666 -0.00667 3.10773 D52 1.11456 -0.00010 0.00000 -0.00620 -0.00619 1.10837 D53 -0.01369 0.00001 0.00000 0.02480 0.02480 0.01111 D54 2.15305 0.00001 0.00000 0.02573 0.02572 2.17878 D55 -2.11199 0.00000 0.00000 0.02671 0.02671 -2.08528 D56 -2.18241 0.00003 0.00000 0.02629 0.02630 -2.15611 D57 -0.01568 0.00003 0.00000 0.02722 0.02722 0.01155 D58 2.00247 0.00002 0.00000 0.02820 0.02821 2.03068 D59 2.08192 0.00002 0.00000 0.02724 0.02723 2.10915 D60 -2.03453 0.00002 0.00000 0.02817 0.02815 -2.00637 D61 -0.01638 0.00002 0.00000 0.02914 0.02914 0.01276 D62 -0.00411 -0.00001 0.00000 0.00803 0.00804 0.00392 D63 1.77100 0.00002 0.00000 -0.00241 -0.00243 1.76857 D64 -1.92358 0.00014 0.00000 0.00950 0.00950 -1.91408 D65 -1.77300 -0.00002 0.00000 -0.00203 -0.00201 -1.77501 D66 0.00211 0.00001 0.00000 -0.01247 -0.01247 -0.01036 D67 2.59072 0.00013 0.00000 -0.00056 -0.00055 2.59017 D68 1.91988 -0.00023 0.00000 0.00532 0.00533 1.92520 D69 -2.58820 -0.00020 0.00000 -0.00512 -0.00514 -2.59333 D70 0.00041 -0.00008 0.00000 0.00679 0.00679 0.00720 D71 2.15167 0.00016 0.00000 0.00360 0.00358 2.15525 D72 -2.48121 0.00003 0.00000 0.00875 0.00876 -2.47245 D73 0.17676 0.00022 0.00000 0.00109 0.00109 0.17785 D74 -2.15214 -0.00011 0.00000 -0.00798 -0.00796 -2.16011 D75 -0.17725 -0.00013 0.00000 -0.01190 -0.01190 -0.18915 D76 2.47857 -0.00001 0.00000 -0.00109 -0.00109 2.47748 D77 -0.28490 -0.00029 0.00000 -0.00843 -0.00843 -0.29333 D78 1.79556 0.00019 0.00000 -0.00359 -0.00359 1.79197 D79 -2.36266 0.00004 0.00000 -0.00479 -0.00479 -2.36745 D80 0.28505 0.00024 0.00000 0.01257 0.01257 0.29762 D81 -1.79468 -0.00033 0.00000 0.00704 0.00704 -1.78764 D82 2.36409 -0.00018 0.00000 0.00855 0.00855 2.37264 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.043955 0.001800 NO RMS Displacement 0.008745 0.001200 NO Predicted change in Energy=-1.068589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786834 0.705806 1.530073 2 6 0 1.111744 1.367618 0.360649 3 6 0 1.103429 -1.365106 0.355771 4 6 0 0.783515 -0.705624 1.528715 5 1 0 0.321682 1.245609 2.351079 6 1 0 0.316204 -1.245177 2.348608 7 6 0 2.114749 0.779213 -0.609409 8 1 0 1.937583 1.170062 -1.620506 9 1 0 3.113565 1.141589 -0.329482 10 6 0 2.116307 -0.778438 -0.605976 11 1 0 1.951594 -1.173584 -1.617374 12 1 0 3.111943 -1.137961 -0.311803 13 1 0 0.965478 -2.443953 0.302427 14 1 0 0.974502 2.446592 0.308600 15 6 0 -0.714317 -0.690401 -0.872913 16 1 0 -0.386444 -1.340765 -1.672434 17 6 0 -0.719003 0.692938 -0.871170 18 1 0 -0.388620 1.351516 -1.662496 19 8 0 -1.781706 -1.146909 -0.102251 20 8 0 -1.782021 1.141651 -0.093055 21 6 0 -2.578867 -0.004039 0.173497 22 1 0 -3.470720 -0.001633 -0.478073 23 1 0 -2.872874 -0.007480 1.226819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382430 0.000000 3 C 2.401643 2.732741 0.000000 4 C 1.411434 2.402175 1.383133 0.000000 5 H 1.087109 2.144970 3.377605 2.167229 0.000000 6 H 2.167447 3.378100 2.146044 1.087070 2.490793 7 C 2.519153 1.514349 2.559774 2.923781 3.492436 8 H 3.386134 2.155461 3.320927 3.842872 4.288395 9 H 3.010238 2.129474 3.285383 3.506312 3.871801 10 C 2.921161 2.559115 1.514945 2.517646 4.007695 11 H 3.846452 3.328008 2.156240 3.388403 4.925214 12 H 3.492580 3.275808 2.128704 2.999333 4.534083 13 H 3.385263 3.814821 1.088939 2.135107 4.268995 14 H 2.134842 1.088912 3.814169 3.385501 2.457693 15 C 3.158668 3.015231 2.295449 2.830468 3.900712 16 H 3.977572 3.703152 2.516730 3.466924 4.835228 17 C 2.834374 2.307424 3.010346 3.158003 3.430942 18 H 3.462821 2.518823 3.698600 3.973607 4.077319 19 O 3.562925 3.861241 2.929402 3.071668 4.020848 20 O 3.069775 2.937819 3.848518 3.553102 3.226479 21 C 3.697583 3.941711 3.930016 3.692486 3.836232 22 H 4.760240 4.855644 4.845326 4.756187 4.893059 23 H 3.740883 4.303293 4.291021 3.734666 3.611009 6 7 8 9 10 6 H 0.000000 7 C 4.010335 0.000000 8 H 4.920987 1.098393 0.000000 9 H 4.549071 1.098776 1.746564 0.000000 10 C 3.491101 1.557656 2.204057 2.181164 0.000000 11 H 4.290530 2.203640 2.343690 2.892900 1.098270 12 H 3.860756 2.181403 2.901516 2.279619 1.098675 13 H 2.458756 3.541337 4.207584 4.227257 2.218906 14 H 4.268974 2.218797 2.505694 2.585687 3.541326 15 C 3.427527 3.198877 3.324574 4.278339 2.844545 16 H 4.083091 3.446781 3.421703 4.496184 2.778004 17 C 3.898065 2.847124 2.801178 3.896574 3.205348 18 H 4.829963 2.775497 2.333647 3.753172 3.453635 19 O 3.227630 4.376017 4.637518 5.408562 3.947660 20 O 4.007644 3.947506 4.021115 4.901292 4.375704 21 C 3.827919 4.822496 4.999528 5.828314 4.822026 22 H 4.886442 5.641315 5.650466 6.684448 5.642221 23 H 3.600072 5.372803 5.712650 6.291256 5.370796 11 12 13 14 15 11 H 0.000000 12 H 1.747053 0.000000 13 H 2.504377 2.586544 0.000000 14 H 4.215419 4.219310 4.890557 0.000000 15 C 2.809763 3.892996 2.697791 3.753506 0.000000 16 H 2.344655 3.759144 2.635298 4.485615 1.081530 17 C 3.342576 4.282666 3.748985 2.708342 1.383349 18 H 3.443076 4.502867 4.483312 2.634864 2.213356 19 O 4.029125 4.898142 3.064818 4.547387 1.393428 20 O 4.650134 5.403273 4.534502 3.076136 2.259333 21 C 5.010004 5.822939 4.304902 4.318597 2.245577 22 H 5.663300 6.682091 5.123861 5.135431 2.868459 23 H 5.720554 6.281989 4.639380 4.654879 3.087819 16 17 18 19 20 16 H 0.000000 17 C 2.211010 0.000000 18 H 2.692300 1.081237 0.000000 19 O 2.109457 2.259561 3.258402 0.000000 20 O 3.256449 1.391695 2.109207 2.288579 0.000000 21 C 3.162438 2.244149 3.163160 1.420442 1.420782 22 H 3.568266 2.865118 3.568362 2.075010 2.075342 23 H 4.045448 3.087282 4.045557 2.062856 2.062167 21 22 23 21 C 0.000000 22 H 1.104514 0.000000 23 H 1.093590 1.806685 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 0.818005 0.711755 1.464168 2 6 0 1.109880 1.367275 0.282552 3 6 0 1.096379 -1.365418 0.291245 4 6 0 0.812042 -0.699655 1.469791 5 1 0 0.378002 1.256434 2.295750 6 1 0 0.367854 -1.234319 2.305586 7 6 0 2.083068 0.772208 -0.713466 8 1 0 1.877200 1.158530 -1.720859 9 1 0 3.090293 1.133942 -0.464560 10 6 0 2.081848 -0.785409 -0.702484 11 1 0 1.886969 -1.185097 -1.706709 12 1 0 3.084978 -1.145488 -0.435725 13 1 0 0.954938 -2.444234 0.247209 14 1 0 0.973170 2.446256 0.229267 15 6 0 -0.755191 -0.693032 -0.887175 16 1 0 -0.451986 -1.347893 -1.692737 17 6 0 -0.757269 0.690306 -0.892042 18 1 0 -0.448899 1.344404 -1.695870 19 8 0 -1.800483 -1.143697 -0.083492 20 8 0 -1.796302 1.144877 -0.085451 21 6 0 -2.587147 0.002072 0.209812 22 1 0 -3.497624 0.003110 -0.415473 23 1 0 -2.850304 0.004294 1.271265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529069 0.9986287 0.9271350 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 649.0832040844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002506 0.000161 0.001077 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=164757679. 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) = -500.490582851 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000061673 -0.000020468 0.000111079 2 6 -0.000159705 0.000085623 -0.000109179 3 6 0.000149745 0.000059647 0.000129795 4 6 -0.000060518 -0.000051905 -0.000106802 5 1 0.000011677 0.000004284 0.000001398 6 1 -0.000045596 0.000009474 -0.000022592 7 6 0.000109974 -0.000029918 -0.000011268 8 1 0.000001885 -0.000009988 0.000013747 9 1 -0.000020142 0.000009996 0.000007016 10 6 -0.000136620 -0.000036932 -0.000005985 11 1 -0.000008847 -0.000000481 -0.000009978 12 1 0.000009646 -0.000000395 -0.000009819 13 1 -0.000044910 0.000008631 -0.000022120 14 1 0.000066199 0.000012892 0.000045336 15 6 -0.000284404 -0.000037196 -0.000341429 16 1 0.000057980 -0.000015902 0.000046268 17 6 0.000458270 -0.000043865 0.000076818 18 1 -0.000037863 -0.000036596 -0.000069553 19 8 0.000230505 0.000083883 0.000124106 20 8 -0.000318797 0.000036893 0.000068749 21 6 -0.000063644 -0.000010331 0.000090055 22 1 0.000044292 0.000015165 -0.000029631 23 1 -0.000020803 -0.000032513 0.000023990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458270 RMS 0.000107613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309725 RMS 0.000040226 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00239 0.00362 0.00456 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02303 Eigenvalues --- 0.02376 0.02529 0.02834 0.03217 0.03512 Eigenvalues --- 0.03609 0.04080 0.04362 0.04647 0.05187 Eigenvalues --- 0.05191 0.05474 0.07201 0.07203 0.07503 Eigenvalues --- 0.07548 0.07943 0.08524 0.09193 0.09446 Eigenvalues --- 0.09539 0.10106 0.10657 0.10963 0.11803 Eigenvalues --- 0.11868 0.12636 0.14565 0.18600 0.18981 Eigenvalues --- 0.23131 0.25512 0.25784 0.25892 0.28657 Eigenvalues --- 0.29187 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31968 0.32742 0.33963 0.35265 0.35274 Eigenvalues --- 0.35973 0.36064 0.37274 0.38793 0.39086 Eigenvalues --- 0.41531 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56429 0.55933 -0.17523 0.17397 0.15657 D72 R18 D1 D29 D13 1 -0.15565 -0.12385 0.11847 -0.11677 -0.11257 RFO step: Lambda0=1.845368684D-10 Lambda=-7.92753596D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258506 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 0.00007 0.00000 0.00111 0.00110 2.61352 R2 2.66722 0.00001 0.00000 0.00006 0.00006 2.66728 R3 2.05434 0.00000 0.00000 -0.00009 -0.00009 2.05425 R4 2.86171 0.00005 0.00000 0.00070 0.00070 2.86240 R5 2.05774 0.00000 0.00000 0.00009 0.00009 2.05784 R6 4.36040 0.00000 0.00000 -0.01596 -0.01596 4.34444 R7 2.61374 -0.00007 0.00000 -0.00113 -0.00113 2.61262 R8 2.86283 -0.00006 0.00000 -0.00077 -0.00076 2.86207 R9 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R10 4.33777 -0.00005 0.00000 0.01567 0.01567 4.35344 R11 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R12 2.07566 -0.00002 0.00000 0.00001 0.00001 2.07567 R13 2.07639 -0.00001 0.00000 -0.00021 -0.00021 2.07618 R14 2.94354 0.00002 0.00000 -0.00002 -0.00002 2.94352 R15 2.07543 0.00001 0.00000 -0.00005 -0.00005 2.07538 R16 2.07619 0.00001 0.00000 0.00020 0.00020 2.07639 R17 2.04379 -0.00001 0.00000 -0.00039 -0.00039 2.04341 R18 2.61415 -0.00003 0.00000 0.00004 0.00005 2.61420 R19 2.63320 -0.00007 0.00000 -0.00169 -0.00169 2.63151 R20 2.04324 0.00002 0.00000 0.00040 0.00040 2.04364 R21 2.62992 0.00031 0.00000 0.00287 0.00287 2.63280 R22 2.68425 0.00002 0.00000 0.00071 0.00070 2.68495 R23 2.68489 0.00000 0.00000 -0.00076 -0.00076 2.68412 R24 2.08723 -0.00002 0.00000 -0.00012 -0.00012 2.08711 R25 2.06659 0.00003 0.00000 0.00008 0.00008 2.06667 A1 2.06971 -0.00002 0.00000 -0.00086 -0.00086 2.06884 A2 2.09636 0.00000 0.00000 0.00002 0.00002 2.09638 A3 2.09009 0.00002 0.00000 0.00021 0.00021 2.09030 A4 2.10776 -0.00002 0.00000 -0.00064 -0.00065 2.10711 A5 2.07736 0.00000 0.00000 -0.00079 -0.00080 2.07656 A6 1.69627 -0.00002 0.00000 0.00291 0.00292 1.69918 A7 2.02402 0.00002 0.00000 -0.00103 -0.00103 2.02299 A8 1.64078 -0.00001 0.00000 0.00155 0.00155 1.64233 A9 1.73575 0.00005 0.00000 0.00154 0.00154 1.73729 A10 2.10408 0.00003 0.00000 0.00080 0.00079 2.10487 A11 2.07673 -0.00001 0.00000 0.00077 0.00076 2.07749 A12 1.70179 -0.00001 0.00000 -0.00337 -0.00337 1.69842 A13 2.02335 0.00000 0.00000 0.00104 0.00103 2.02439 A14 1.64668 -0.00001 0.00000 -0.00154 -0.00155 1.64514 A15 1.73622 -0.00003 0.00000 -0.00123 -0.00123 1.73499 A16 2.06812 0.00003 0.00000 0.00089 0.00089 2.06901 A17 2.09050 -0.00002 0.00000 -0.00030 -0.00030 2.09020 A18 2.09715 -0.00001 0.00000 -0.00018 -0.00018 2.09697 A19 1.92258 0.00000 0.00000 -0.00054 -0.00054 1.92204 A20 1.88677 0.00000 0.00000 0.00018 0.00018 1.88695 A21 1.96904 -0.00002 0.00000 -0.00014 -0.00014 1.96890 A22 1.83774 0.00000 0.00000 0.00025 0.00025 1.83799 A23 1.93695 0.00000 0.00000 -0.00020 -0.00021 1.93674 A24 1.90533 0.00002 0.00000 0.00051 0.00051 1.90584 A25 1.96924 0.00002 0.00000 0.00019 0.00019 1.96943 A26 1.92306 0.00000 0.00000 0.00050 0.00050 1.92356 A27 1.88513 -0.00001 0.00000 -0.00021 -0.00021 1.88493 A28 1.93650 0.00000 0.00000 0.00013 0.00013 1.93663 A29 1.90575 -0.00001 0.00000 -0.00044 -0.00044 1.90532 A30 1.83874 0.00000 0.00000 -0.00023 -0.00023 1.83851 A31 1.54967 -0.00001 0.00000 -0.00452 -0.00450 1.54517 A32 1.87123 0.00000 0.00000 -0.00413 -0.00413 1.86710 A33 1.78674 -0.00009 0.00000 -0.00321 -0.00321 1.78353 A34 2.21842 0.00003 0.00000 0.00346 0.00343 2.22185 A35 2.03093 0.00001 0.00000 0.00164 0.00161 2.03254 A36 1.90109 0.00001 0.00000 0.00141 0.00140 1.90249 A37 1.86542 0.00002 0.00000 0.00417 0.00417 1.86959 A38 1.54097 0.00004 0.00000 0.00526 0.00528 1.54625 A39 1.78572 0.00002 0.00000 0.00215 0.00215 1.78787 A40 2.22325 -0.00004 0.00000 -0.00316 -0.00320 2.22004 A41 1.90256 -0.00005 0.00000 -0.00160 -0.00161 1.90095 A42 2.03332 0.00005 0.00000 -0.00147 -0.00150 2.03182 A43 1.84800 0.00009 0.00000 -0.00030 -0.00030 1.84770 A44 1.84761 -0.00002 0.00000 0.00068 0.00069 1.84830 A45 1.87301 -0.00004 0.00000 -0.00005 -0.00005 1.87295 A46 1.91812 -0.00002 0.00000 -0.00045 -0.00045 1.91768 A47 1.91275 0.00002 0.00000 -0.00078 -0.00078 1.91197 A48 1.91818 -0.00001 0.00000 -0.00045 -0.00045 1.91772 A49 1.91136 0.00003 0.00000 0.00133 0.00133 1.91270 A50 1.92956 0.00002 0.00000 0.00039 0.00039 1.92995 D1 -0.57702 -0.00001 0.00000 -0.00420 -0.00420 -0.58121 D2 2.98460 0.00000 0.00000 0.00267 0.00267 2.98727 D3 1.15154 -0.00004 0.00000 -0.00069 -0.00069 1.15085 D4 2.81277 0.00001 0.00000 -0.00138 -0.00138 2.81139 D5 0.09120 0.00002 0.00000 0.00549 0.00549 0.09669 D6 -1.74185 -0.00002 0.00000 0.00213 0.00212 -1.73973 D7 -0.00199 0.00004 0.00000 0.00651 0.00651 0.00452 D8 -2.89462 0.00003 0.00000 0.00470 0.00470 -2.88992 D9 2.89232 0.00002 0.00000 0.00367 0.00367 2.89599 D10 -0.00031 0.00001 0.00000 0.00186 0.00186 0.00155 D11 2.71655 -0.00001 0.00000 -0.00055 -0.00055 2.71600 D12 -1.56721 -0.00001 0.00000 -0.00044 -0.00044 -1.56765 D13 0.54145 0.00000 0.00000 0.00024 0.00024 0.54168 D14 -0.83287 -0.00003 0.00000 -0.00717 -0.00717 -0.84004 D15 1.16656 -0.00003 0.00000 -0.00707 -0.00706 1.15949 D16 -3.00797 -0.00002 0.00000 -0.00639 -0.00639 -3.01435 D17 0.95691 0.00002 0.00000 -0.00483 -0.00483 0.95209 D18 2.95634 0.00002 0.00000 -0.00472 -0.00472 2.95162 D19 -1.21819 0.00003 0.00000 -0.00404 -0.00404 -1.22223 D20 -0.99969 0.00000 0.00000 -0.00122 -0.00122 -1.00091 D21 3.03667 0.00002 0.00000 -0.00063 -0.00064 3.03603 D22 0.99865 -0.00004 0.00000 -0.00049 -0.00049 0.99816 D23 1.12463 -0.00003 0.00000 -0.00111 -0.00111 1.12352 D24 -1.12220 0.00000 0.00000 -0.00052 -0.00053 -1.12272 D25 3.12297 -0.00006 0.00000 -0.00038 -0.00038 3.12259 D26 -3.11353 0.00000 0.00000 -0.00157 -0.00157 -3.11510 D27 0.92283 0.00002 0.00000 -0.00098 -0.00098 0.92184 D28 -1.11519 -0.00004 0.00000 -0.00084 -0.00084 -1.11603 D29 0.58556 -0.00004 0.00000 -0.00466 -0.00466 0.58090 D30 -2.80597 -0.00003 0.00000 -0.00286 -0.00286 -2.80883 D31 -2.98938 0.00000 0.00000 0.00236 0.00236 -2.98702 D32 -0.09773 0.00001 0.00000 0.00417 0.00417 -0.09357 D33 -1.15259 -0.00003 0.00000 -0.00092 -0.00092 -1.15351 D34 1.73906 -0.00003 0.00000 0.00088 0.00088 1.73994 D35 -0.56013 0.00003 0.00000 0.00066 0.00066 -0.55947 D36 -2.73516 0.00002 0.00000 -0.00004 -0.00004 -2.73519 D37 1.54807 0.00002 0.00000 0.00009 0.00009 1.54816 D38 3.00219 -0.00001 0.00000 -0.00610 -0.00610 2.99609 D39 0.82716 -0.00002 0.00000 -0.00679 -0.00679 0.82037 D40 -1.17280 -0.00002 0.00000 -0.00666 -0.00666 -1.17947 D41 1.20897 0.00002 0.00000 -0.00411 -0.00411 1.20486 D42 -0.96606 0.00001 0.00000 -0.00480 -0.00480 -0.97086 D43 -2.96602 0.00001 0.00000 -0.00468 -0.00467 -2.97070 D44 -3.04411 0.00002 0.00000 0.00002 0.00003 -3.04408 D45 0.99292 0.00000 0.00000 -0.00106 -0.00105 0.99187 D46 -1.00644 0.00003 0.00000 0.00037 0.00037 -1.00607 D47 1.11644 0.00000 0.00000 0.00009 0.00009 1.11653 D48 -1.12971 -0.00003 0.00000 -0.00099 -0.00099 -1.13070 D49 -3.12907 0.00000 0.00000 0.00043 0.00043 -3.12864 D50 -0.92930 0.00000 0.00000 -0.00042 -0.00041 -0.92971 D51 3.10773 -0.00002 0.00000 -0.00150 -0.00149 3.10624 D52 1.10837 0.00001 0.00000 -0.00007 -0.00008 1.10830 D53 0.01111 -0.00002 0.00000 0.00123 0.00123 0.01234 D54 2.17878 -0.00001 0.00000 0.00213 0.00213 2.18091 D55 -2.08528 -0.00001 0.00000 0.00167 0.00167 -2.08361 D56 -2.15611 -0.00001 0.00000 0.00221 0.00221 -2.15391 D57 0.01155 0.00000 0.00000 0.00311 0.00311 0.01466 D58 2.03068 0.00000 0.00000 0.00265 0.00264 2.03332 D59 2.10915 -0.00002 0.00000 0.00172 0.00172 2.11087 D60 -2.00637 -0.00001 0.00000 0.00262 0.00262 -2.00375 D61 0.01276 -0.00001 0.00000 0.00216 0.00216 0.01492 D62 0.00392 0.00002 0.00000 0.00136 0.00136 0.00528 D63 1.76857 0.00007 0.00000 0.01045 0.01044 1.77901 D64 -1.91408 0.00000 0.00000 -0.00238 -0.00238 -1.91646 D65 -1.77501 0.00002 0.00000 0.00923 0.00925 -1.76576 D66 -0.01036 0.00007 0.00000 0.01833 0.01833 0.00797 D67 2.59017 0.00001 0.00000 0.00550 0.00552 2.59569 D68 1.92520 -0.00009 0.00000 -0.00367 -0.00367 1.92153 D69 -2.59333 -0.00004 0.00000 0.00542 0.00541 -2.58793 D70 0.00720 -0.00010 0.00000 -0.00741 -0.00741 -0.00021 D71 2.15525 0.00004 0.00000 0.00000 0.00000 2.15526 D72 -2.47245 -0.00002 0.00000 -0.00641 -0.00640 -2.47885 D73 0.17785 0.00008 0.00000 0.00561 0.00561 0.18347 D74 -2.16011 0.00007 0.00000 0.00085 0.00085 -2.15925 D75 -0.18915 0.00008 0.00000 0.00593 0.00593 -0.18322 D76 2.47748 0.00000 0.00000 -0.00592 -0.00592 2.47156 D77 -0.29333 -0.00003 0.00000 -0.00191 -0.00191 -0.29524 D78 1.79197 -0.00008 0.00000 -0.00274 -0.00274 1.78923 D79 -2.36745 -0.00006 0.00000 -0.00305 -0.00305 -2.37050 D80 0.29762 -0.00005 0.00000 -0.00241 -0.00242 0.29521 D81 -1.78764 0.00000 0.00000 -0.00159 -0.00159 -1.78923 D82 2.37264 -0.00003 0.00000 -0.00264 -0.00264 2.37000 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009337 0.001800 NO RMS Displacement 0.002585 0.001200 NO Predicted change in Energy=-3.972136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786392 0.704562 1.529911 2 6 0 1.108368 1.365789 0.358655 3 6 0 1.106700 -1.367013 0.357479 4 6 0 0.782872 -0.706896 1.528286 5 1 0 0.321393 1.244454 2.350881 6 1 0 0.313855 -1.246268 2.347377 7 6 0 2.112813 0.778091 -0.610921 8 1 0 1.933197 1.166196 -1.622645 9 1 0 3.110649 1.144152 -0.332725 10 6 0 2.118461 -0.779530 -0.604310 11 1 0 1.956535 -1.177290 -1.615105 12 1 0 3.114916 -1.135412 -0.308096 13 1 0 0.966716 -2.445479 0.302834 14 1 0 0.973457 2.445172 0.307967 15 6 0 -0.716511 -0.687667 -0.876058 16 1 0 -0.384895 -1.338853 -1.673083 17 6 0 -0.716342 0.695687 -0.868820 18 1 0 -0.390417 1.353640 -1.662796 19 8 0 -1.781056 -1.145055 -0.103597 20 8 0 -1.782021 1.143418 -0.091058 21 6 0 -2.578353 -0.002373 0.174444 22 1 0 -3.470074 0.000861 -0.477196 23 1 0 -2.872096 -0.008663 1.227873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383015 0.000000 3 C 2.401795 2.732803 0.000000 4 C 1.411463 2.402084 1.382537 0.000000 5 H 1.087060 2.145465 3.377887 2.167346 0.000000 6 H 2.167321 3.377737 2.145432 1.087111 2.490735 7 C 2.519515 1.514719 2.559596 2.924061 3.492700 8 H 3.386278 2.155395 3.319809 3.841886 4.288700 9 H 3.010785 2.129849 3.286053 3.508317 3.871919 10 C 2.920931 2.559294 1.514541 2.517348 4.007384 11 H 3.847301 3.329019 2.156224 3.388165 4.926214 12 H 3.490816 3.275179 2.128276 2.999058 4.531853 13 H 3.385409 3.814308 1.088885 2.134995 4.269255 14 H 2.134915 1.088962 3.814834 3.385414 2.457725 15 C 3.160016 3.011873 2.303740 2.833617 3.901726 16 H 3.975756 3.697687 2.519688 3.465806 4.833695 17 C 2.830583 2.298978 3.013639 3.156104 3.427027 18 H 3.464038 2.516499 3.704702 3.975603 4.077769 19 O 3.561071 3.855748 2.932745 3.070627 4.019267 20 O 3.068694 2.933606 3.853331 3.553113 3.224535 21 C 3.695748 3.936714 3.933873 3.691486 3.834055 22 H 4.758274 4.850135 4.849187 4.755042 4.890783 23 H 3.739579 4.299855 4.293427 3.733171 3.609684 6 7 8 9 10 6 H 0.000000 7 C 4.010711 0.000000 8 H 4.919687 1.098396 0.000000 9 H 4.551825 1.098668 1.746646 0.000000 10 C 3.490975 1.557646 2.203901 2.181456 0.000000 11 H 4.290037 2.203707 2.343614 2.892329 1.098243 12 H 3.861317 2.181148 2.902051 2.279701 1.098780 13 H 2.458555 3.541171 4.205443 4.229165 2.219192 14 H 4.268606 2.218478 2.506819 2.582776 3.541467 15 C 3.429901 3.197470 3.318908 4.277607 2.849447 16 H 4.081779 3.442120 3.413410 4.492294 2.778832 17 C 3.895692 2.842080 2.794582 3.890293 3.206609 18 H 4.830839 2.775582 2.331507 3.751058 3.459086 19 O 3.225860 4.372423 4.630882 5.405715 3.948488 20 O 4.006153 3.946322 4.018597 4.898636 4.378918 21 C 3.825412 4.820058 4.994914 5.825503 4.823950 22 H 4.883816 5.638314 5.644944 6.680860 5.644190 23 H 3.596559 5.371169 5.709342 6.289491 5.371852 11 12 13 14 15 11 H 0.000000 12 H 1.746961 0.000000 13 H 2.503305 2.589261 0.000000 14 H 4.217449 4.217341 4.890659 0.000000 15 C 2.816220 3.899088 2.704245 3.751345 0.000000 16 H 2.347714 3.762082 2.637370 4.482023 1.081324 17 C 3.348023 4.283209 3.751318 2.702027 1.383373 18 H 3.451965 4.507544 4.487629 2.633534 2.211838 19 O 4.031785 4.900251 3.067009 4.543838 1.392536 20 O 4.656738 5.405568 4.537719 3.073507 2.259294 21 C 5.014791 5.824940 4.307292 4.315514 2.244914 22 H 5.668418 6.684445 5.126220 5.131871 2.866229 23 H 5.723976 6.282760 4.640070 4.653581 3.087737 16 17 18 19 20 16 H 0.000000 17 C 2.212702 0.000000 18 H 2.692519 1.081447 0.000000 19 O 2.109528 2.259981 3.257063 0.000000 20 O 3.258287 1.393215 2.109767 2.288508 0.000000 21 C 3.163984 2.245612 3.162481 1.420814 1.420377 22 H 3.569777 2.866913 3.566503 2.074965 2.074623 23 H 4.046124 3.088609 4.046056 2.062661 2.062797 21 22 23 21 C 0.000000 22 H 1.104451 0.000000 23 H 1.093635 1.806912 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 0.815714 0.707607 1.466298 2 6 0 1.103686 1.366514 0.284924 3 6 0 1.102174 -1.366284 0.289211 4 6 0 0.812246 -0.703852 1.467571 5 1 0 0.374579 1.249119 2.299283 6 1 0 0.367116 -1.241605 2.300932 7 6 0 2.079753 0.776908 -0.712087 8 1 0 1.870969 1.163004 -1.718969 9 1 0 3.085182 1.143531 -0.463549 10 6 0 2.085698 -0.780698 -0.702557 11 1 0 1.894678 -1.180462 -1.707464 12 1 0 3.090316 -1.135979 -0.434537 13 1 0 0.960745 -2.444859 0.240768 14 1 0 0.967293 2.445793 0.236016 15 6 0 -0.755945 -0.689407 -0.892504 16 1 0 -0.447439 -1.342169 -1.697481 17 6 0 -0.755664 0.693958 -0.888014 18 1 0 -0.452848 1.350340 -1.692373 19 8 0 -1.797708 -1.145276 -0.088719 20 8 0 -1.798469 1.143217 -0.080690 21 6 0 -2.586722 -0.002055 0.209967 22 1 0 -3.496889 -0.000123 -0.415656 23 1 0 -2.849921 -0.006260 1.271450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529024 0.9988387 0.9273150 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 649.0984866232 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001614 0.000131 -0.000808 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490583805 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007198 0.000033571 -0.000129051 2 6 0.000041974 -0.000017627 0.000120326 3 6 -0.000035709 -0.000018820 -0.000092283 4 6 -0.000032370 0.000029048 0.000101652 5 1 0.000003521 0.000005441 0.000008169 6 1 0.000000162 0.000006828 -0.000006095 7 6 -0.000056627 -0.000003245 -0.000009689 8 1 0.000033842 0.000003864 -0.000001182 9 1 0.000003504 -0.000006400 0.000034990 10 6 0.000058496 -0.000009105 0.000010207 11 1 -0.000037653 0.000003334 -0.000004455 12 1 -0.000002325 -0.000009145 -0.000041859 13 1 0.000041309 -0.000011868 0.000027307 14 1 -0.000041250 -0.000009646 -0.000016663 15 6 0.000175771 0.000021370 0.000089567 16 1 -0.000049560 0.000021097 -0.000036375 17 6 -0.000374109 -0.000031310 -0.000054294 18 1 0.000050796 0.000008267 0.000033942 19 8 -0.000041402 0.000051307 0.000037381 20 8 0.000274699 0.000023681 0.000025042 21 6 0.000015259 -0.000093842 -0.000103811 22 1 -0.000038418 -0.000028598 0.000014915 23 1 0.000002893 0.000031796 -0.000007740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374109 RMS 0.000073361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191398 RMS 0.000025943 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00030 0.00327 0.00387 0.00526 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02389 0.02530 0.02834 0.03216 0.03543 Eigenvalues --- 0.03627 0.04080 0.04362 0.04649 0.05187 Eigenvalues --- 0.05191 0.05475 0.07199 0.07201 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09194 0.09475 Eigenvalues --- 0.09545 0.10133 0.10658 0.10970 0.11803 Eigenvalues --- 0.11867 0.12646 0.14569 0.18600 0.18983 Eigenvalues --- 0.23133 0.25513 0.25813 0.25893 0.28657 Eigenvalues --- 0.29241 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31973 0.32748 0.33969 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37318 0.38793 0.39094 Eigenvalues --- 0.41577 0.41596 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56175 0.56164 0.17536 -0.17389 -0.15673 D76 R18 D1 D29 D13 1 0.15575 -0.12383 0.11783 -0.11745 -0.11310 RFO step: Lambda0=9.618328765D-09 Lambda=-5.24838723D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740885 RMS(Int)= 0.00003285 Iteration 2 RMS(Cart)= 0.00004169 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 -0.00010 0.00000 -0.00035 -0.00035 2.61317 R2 2.66728 0.00000 0.00000 0.00000 0.00000 2.66728 R3 2.05425 0.00001 0.00000 0.00005 0.00005 2.05430 R4 2.86240 0.00000 0.00000 -0.00011 -0.00010 2.86230 R5 2.05784 0.00000 0.00000 -0.00008 -0.00008 2.05776 R6 4.34444 0.00001 0.00000 0.00385 0.00385 4.34828 R7 2.61262 0.00008 0.00000 0.00037 0.00037 2.61299 R8 2.86207 0.00001 0.00000 0.00013 0.00013 2.86220 R9 2.05770 0.00000 0.00000 0.00008 0.00008 2.05778 R10 4.35344 -0.00001 0.00000 -0.00308 -0.00308 4.35035 R11 2.05434 -0.00001 0.00000 -0.00003 -0.00003 2.05431 R12 2.07567 0.00000 0.00000 -0.00017 -0.00017 2.07549 R13 2.07618 0.00001 0.00000 0.00010 0.00010 2.07628 R14 2.94352 0.00000 0.00000 -0.00002 -0.00002 2.94351 R15 2.07538 0.00001 0.00000 0.00019 0.00019 2.07557 R16 2.07639 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R17 2.04341 0.00000 0.00000 0.00011 0.00011 2.04352 R18 2.61420 -0.00003 0.00000 0.00000 -0.00001 2.61419 R19 2.63151 0.00000 0.00000 -0.00010 -0.00011 2.63141 R20 2.04364 0.00000 0.00000 -0.00014 -0.00014 2.04350 R21 2.63280 -0.00019 0.00000 -0.00044 -0.00044 2.63236 R22 2.68495 -0.00007 0.00000 0.00028 0.00029 2.68523 R23 2.68412 0.00005 0.00000 -0.00020 -0.00020 2.68393 R24 2.08711 0.00002 0.00000 -0.00003 -0.00003 2.08708 R25 2.06667 -0.00001 0.00000 0.00000 0.00000 2.06667 A1 2.06884 0.00003 0.00000 -0.00004 -0.00005 2.06879 A2 2.09638 -0.00001 0.00000 0.00047 0.00048 2.09686 A3 2.09030 -0.00001 0.00000 0.00004 0.00004 2.09035 A4 2.10711 0.00001 0.00000 -0.00165 -0.00166 2.10545 A5 2.07656 -0.00001 0.00000 0.00063 0.00063 2.07720 A6 1.69918 0.00000 0.00000 0.00034 0.00035 1.69953 A7 2.02299 0.00000 0.00000 0.00084 0.00086 2.02384 A8 1.64233 0.00000 0.00000 0.00185 0.00184 1.64416 A9 1.73729 -0.00001 0.00000 -0.00186 -0.00185 1.73544 A10 2.10487 0.00000 0.00000 0.00156 0.00155 2.10642 A11 2.07749 0.00000 0.00000 -0.00052 -0.00052 2.07696 A12 1.69842 -0.00002 0.00000 0.00009 0.00009 1.69851 A13 2.02439 -0.00001 0.00000 -0.00090 -0.00088 2.02350 A14 1.64514 0.00001 0.00000 -0.00200 -0.00201 1.64313 A15 1.73499 0.00002 0.00000 0.00161 0.00162 1.73660 A16 2.06901 -0.00003 0.00000 0.00006 0.00005 2.06906 A17 2.09020 0.00001 0.00000 -0.00001 0.00000 2.09019 A18 2.09697 0.00002 0.00000 -0.00040 -0.00039 2.09657 A19 1.92204 0.00000 0.00000 0.00086 0.00088 1.92291 A20 1.88695 -0.00001 0.00000 -0.00121 -0.00119 1.88575 A21 1.96890 0.00002 0.00000 0.00034 0.00029 1.96919 A22 1.83799 0.00000 0.00000 0.00038 0.00037 1.83836 A23 1.93674 -0.00001 0.00000 -0.00010 -0.00009 1.93665 A24 1.90584 0.00000 0.00000 -0.00032 -0.00030 1.90554 A25 1.96943 -0.00003 0.00000 -0.00021 -0.00026 1.96917 A26 1.92356 0.00000 0.00000 -0.00084 -0.00083 1.92273 A27 1.88493 0.00002 0.00000 0.00113 0.00115 1.88607 A28 1.93663 0.00001 0.00000 0.00012 0.00013 1.93676 A29 1.90532 0.00001 0.00000 0.00021 0.00022 1.90554 A30 1.83851 -0.00001 0.00000 -0.00037 -0.00038 1.83813 A31 1.54517 0.00002 0.00000 -0.00035 -0.00034 1.54484 A32 1.86710 0.00002 0.00000 0.00081 0.00079 1.86789 A33 1.78353 -0.00001 0.00000 0.00335 0.00336 1.78689 A34 2.22185 -0.00001 0.00000 -0.00098 -0.00099 2.22086 A35 2.03254 0.00001 0.00000 -0.00040 -0.00041 2.03214 A36 1.90249 -0.00001 0.00000 -0.00048 -0.00048 1.90201 A37 1.86959 -0.00001 0.00000 -0.00082 -0.00084 1.86875 A38 1.54625 0.00000 0.00000 -0.00025 -0.00024 1.54601 A39 1.78787 -0.00006 0.00000 -0.00219 -0.00218 1.78570 A40 2.22004 0.00000 0.00000 0.00089 0.00089 2.22093 A41 1.90095 0.00005 0.00000 0.00071 0.00072 1.90167 A42 2.03182 -0.00001 0.00000 0.00003 0.00003 2.03185 A43 1.84770 -0.00003 0.00000 0.00026 0.00025 1.84795 A44 1.84830 -0.00002 0.00000 0.00004 0.00003 1.84833 A45 1.87295 0.00000 0.00000 0.00022 0.00022 1.87317 A46 1.91768 0.00001 0.00000 0.00016 0.00016 1.91783 A47 1.91197 0.00000 0.00000 -0.00018 -0.00018 1.91179 A48 1.91772 0.00004 0.00000 -0.00008 -0.00008 1.91765 A49 1.91270 -0.00004 0.00000 0.00005 0.00005 1.91274 A50 1.92995 -0.00002 0.00000 -0.00016 -0.00016 1.92979 D1 -0.58121 0.00001 0.00000 -0.00020 -0.00019 -0.58141 D2 2.98727 -0.00001 0.00000 0.00003 0.00003 2.98731 D3 1.15085 0.00001 0.00000 0.00183 0.00182 1.15267 D4 2.81139 0.00000 0.00000 -0.00230 -0.00229 2.80910 D5 0.09669 -0.00001 0.00000 -0.00206 -0.00206 0.09463 D6 -1.73973 0.00001 0.00000 -0.00026 -0.00027 -1.74000 D7 0.00452 -0.00001 0.00000 -0.00594 -0.00594 -0.00143 D8 -2.88992 0.00000 0.00000 -0.00436 -0.00436 -2.89428 D9 2.89599 0.00000 0.00000 -0.00379 -0.00379 2.89220 D10 0.00155 0.00000 0.00000 -0.00221 -0.00221 -0.00066 D11 2.71600 0.00000 0.00000 0.01340 0.01339 2.72939 D12 -1.56765 0.00000 0.00000 0.01364 0.01364 -1.55401 D13 0.54168 0.00000 0.00000 0.01263 0.01263 0.55431 D14 -0.84004 0.00002 0.00000 0.01315 0.01315 -0.82689 D15 1.15949 0.00002 0.00000 0.01339 0.01339 1.17288 D16 -3.01435 0.00002 0.00000 0.01238 0.01238 -3.00197 D17 0.95209 0.00001 0.00000 0.01216 0.01216 0.96425 D18 2.95162 0.00000 0.00000 0.01240 0.01241 2.96402 D19 -1.22223 0.00000 0.00000 0.01139 0.01139 -1.21083 D20 -1.00091 -0.00001 0.00000 0.00764 0.00764 -0.99328 D21 3.03603 -0.00001 0.00000 0.00696 0.00696 3.04299 D22 0.99816 0.00001 0.00000 0.00716 0.00716 1.00532 D23 1.12352 -0.00001 0.00000 0.00638 0.00636 1.12988 D24 -1.12272 0.00000 0.00000 0.00570 0.00568 -1.11704 D25 3.12259 0.00001 0.00000 0.00590 0.00589 3.12848 D26 -3.11510 0.00000 0.00000 0.00735 0.00735 -3.10776 D27 0.92184 0.00000 0.00000 0.00667 0.00667 0.92851 D28 -1.11603 0.00002 0.00000 0.00688 0.00687 -1.10916 D29 0.58090 0.00000 0.00000 0.00009 0.00008 0.58098 D30 -2.80883 0.00000 0.00000 -0.00144 -0.00145 -2.81029 D31 -2.98702 -0.00001 0.00000 0.00024 0.00023 -2.98678 D32 -0.09357 -0.00001 0.00000 -0.00129 -0.00130 -0.09486 D33 -1.15351 0.00000 0.00000 0.00204 0.00205 -1.15147 D34 1.73994 0.00000 0.00000 0.00051 0.00052 1.74045 D35 -0.55947 0.00001 0.00000 0.01238 0.01238 -0.54709 D36 -2.73519 0.00001 0.00000 0.01303 0.01304 -2.72216 D37 1.54816 0.00001 0.00000 0.01328 0.01328 1.56144 D38 2.99609 0.00002 0.00000 0.01217 0.01217 3.00826 D39 0.82037 0.00002 0.00000 0.01282 0.01282 0.83319 D40 -1.17947 0.00002 0.00000 0.01308 0.01307 -1.16639 D41 1.20486 -0.00001 0.00000 0.01155 0.01155 1.21641 D42 -0.97086 0.00000 0.00000 0.01220 0.01220 -0.95866 D43 -2.97070 -0.00001 0.00000 0.01245 0.01245 -2.95825 D44 -3.04408 -0.00001 0.00000 0.00644 0.00644 -3.03764 D45 0.99187 -0.00001 0.00000 0.00745 0.00745 0.99932 D46 -1.00607 0.00001 0.00000 0.00622 0.00622 -0.99985 D47 1.11653 -0.00001 0.00000 0.00523 0.00524 1.12177 D48 -1.13070 -0.00001 0.00000 0.00623 0.00625 -1.12445 D49 -3.12864 0.00001 0.00000 0.00500 0.00502 -3.12363 D50 -0.92971 0.00000 0.00000 0.00632 0.00632 -0.92339 D51 3.10624 0.00000 0.00000 0.00733 0.00734 3.11357 D52 1.10830 0.00001 0.00000 0.00610 0.00610 1.11440 D53 0.01234 0.00000 0.00000 -0.01725 -0.01725 -0.00490 D54 2.18091 -0.00001 0.00000 -0.01843 -0.01843 2.16248 D55 -2.08361 -0.00001 0.00000 -0.01868 -0.01868 -2.10229 D56 -2.15391 -0.00001 0.00000 -0.01856 -0.01855 -2.17246 D57 0.01466 -0.00002 0.00000 -0.01974 -0.01974 -0.00508 D58 2.03332 -0.00002 0.00000 -0.01999 -0.01999 2.01334 D59 2.11087 -0.00001 0.00000 -0.01877 -0.01877 2.09210 D60 -2.00375 -0.00002 0.00000 -0.01995 -0.01996 -2.02371 D61 0.01492 -0.00001 0.00000 -0.02021 -0.02021 -0.00529 D62 0.00528 -0.00001 0.00000 -0.00872 -0.00872 -0.00344 D63 1.77901 -0.00002 0.00000 -0.00932 -0.00933 1.76968 D64 -1.91646 0.00005 0.00000 -0.00614 -0.00615 -1.92260 D65 -1.76576 -0.00004 0.00000 -0.00848 -0.00847 -1.77423 D66 0.00797 -0.00005 0.00000 -0.00908 -0.00908 -0.00111 D67 2.59569 0.00001 0.00000 -0.00590 -0.00590 2.58979 D68 1.92153 -0.00001 0.00000 -0.00470 -0.00470 1.91683 D69 -2.58793 -0.00003 0.00000 -0.00530 -0.00531 -2.59323 D70 -0.00021 0.00004 0.00000 -0.00212 -0.00212 -0.00233 D71 2.15526 0.00001 0.00000 0.00266 0.00265 2.15791 D72 -2.47885 0.00002 0.00000 0.00389 0.00390 -2.47495 D73 0.18347 -0.00001 0.00000 0.00038 0.00038 0.18384 D74 -2.15925 -0.00002 0.00000 0.00462 0.00463 -2.15462 D75 -0.18322 -0.00005 0.00000 0.00296 0.00295 -0.18027 D76 2.47156 0.00001 0.00000 0.00603 0.00602 2.47759 D77 -0.29524 -0.00002 0.00000 0.00141 0.00141 -0.29383 D78 1.78923 0.00004 0.00000 0.00154 0.00154 1.79077 D79 -2.37050 0.00003 0.00000 0.00133 0.00133 -2.36917 D80 0.29521 0.00005 0.00000 -0.00275 -0.00275 0.29245 D81 -1.78923 0.00001 0.00000 -0.00303 -0.00303 -1.79226 D82 2.37000 0.00003 0.00000 -0.00281 -0.00281 2.36719 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.034088 0.001800 NO RMS Displacement 0.007409 0.001200 NO Predicted change in Energy=-2.639857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783376 0.704216 1.529752 2 6 0 1.105712 1.366174 0.359227 3 6 0 1.109243 -1.366624 0.357131 4 6 0 0.786100 -0.707244 1.528775 5 1 0 0.315432 1.242474 2.350157 6 1 0 0.320734 -1.248299 2.348815 7 6 0 2.115943 0.780589 -0.605517 8 1 0 1.947961 1.176177 -1.616242 9 1 0 3.112521 1.140355 -0.314687 10 6 0 2.115241 -0.777044 -0.609513 11 1 0 1.941771 -1.167415 -1.621382 12 1 0 3.113024 -1.139184 -0.325811 13 1 0 0.973445 -2.445741 0.303926 14 1 0 0.966459 2.444885 0.306961 15 6 0 -0.717041 -0.692798 -0.871831 16 1 0 -0.388746 -1.348489 -1.666616 17 6 0 -0.716001 0.690569 -0.873485 18 1 0 -0.385857 1.343919 -1.669418 19 8 0 -1.781831 -1.143896 -0.096118 20 8 0 -1.782428 1.144828 -0.100967 21 6 0 -2.578491 0.001265 0.174215 22 1 0 -3.471150 -0.000113 -0.476118 23 1 0 -2.870861 0.002922 1.228044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382829 0.000000 3 C 2.402001 2.732801 0.000000 4 C 1.411463 2.401886 1.382734 0.000000 5 H 1.087088 2.145611 3.377823 2.167395 0.000000 6 H 2.167306 3.377886 2.145356 1.087093 2.490779 7 C 2.518122 1.514664 2.559426 2.921871 3.491588 8 H 3.387666 2.155912 3.326182 3.845559 4.289740 9 H 3.002846 2.128952 3.278629 3.496314 3.864651 10 C 2.923089 2.559490 1.514608 2.518683 4.009665 11 H 3.843764 3.322782 2.155760 3.386860 4.921958 12 H 3.502641 3.282590 2.129149 3.006764 4.545285 13 H 3.385410 3.814610 1.088928 2.134883 4.268838 14 H 2.135104 1.088917 3.814513 3.385451 2.458512 15 C 3.157610 3.012855 2.302108 2.832411 3.897755 16 H 3.975454 3.702275 2.517906 3.464388 4.831504 17 C 2.832643 2.301013 3.012968 3.159279 3.429333 18 H 3.465691 2.518069 3.699901 3.976077 4.081554 19 O 3.555174 3.853012 2.934851 3.070051 4.009681 20 O 3.071927 2.932938 3.857331 3.561400 3.227780 21 C 3.692394 3.933263 3.937506 3.695577 3.827547 22 H 4.756111 4.848939 4.851974 4.758551 4.885700 23 H 3.733134 4.292602 4.298299 3.737398 3.598346 6 7 8 9 10 6 H 0.000000 7 C 4.008396 0.000000 8 H 4.924187 1.098304 0.000000 9 H 4.538059 1.098718 1.746862 0.000000 10 C 3.491997 1.557637 2.203759 2.181263 0.000000 11 H 4.289145 2.203868 2.343606 2.898950 1.098344 12 H 3.868127 2.181269 2.895424 2.279567 1.098729 13 H 2.457941 3.541411 4.213670 4.221186 2.218697 14 H 4.269161 2.218967 2.504331 2.587243 3.541250 15 C 3.429012 3.204307 3.339079 4.282103 2.845650 16 H 4.078859 3.454326 3.440447 4.503435 2.777402 17 C 3.900929 2.846018 2.807881 3.895144 3.199922 18 H 4.833742 2.776370 2.340443 3.757044 3.446356 19 O 3.226357 4.376731 4.648103 5.405577 3.947825 20 O 4.018928 3.947726 4.026518 4.899615 4.375389 21 C 3.833510 4.822140 5.007487 5.824446 4.821940 22 H 4.890460 5.642858 5.661299 6.683671 5.641735 23 H 3.606656 5.369816 5.717301 6.282884 5.370863 11 12 13 14 15 11 H 0.000000 12 H 1.746750 0.000000 13 H 2.505710 2.584851 0.000000 14 H 4.209329 4.225363 4.890632 0.000000 15 C 2.802921 3.894457 2.704248 3.750837 0.000000 16 H 2.337978 3.755524 2.634874 4.485674 1.081384 17 C 3.327944 4.278946 3.751928 2.702175 1.383368 18 H 3.424465 4.495915 4.483671 2.635708 2.212248 19 O 4.023953 4.900244 3.073497 4.538163 1.392480 20 O 4.639805 5.406729 4.544333 3.068050 2.259679 21 C 5.002274 5.826147 4.315195 4.307618 2.245202 22 H 5.654550 6.683668 5.132640 5.126754 2.867320 23 H 5.714048 6.286951 4.650660 4.640754 3.087466 16 17 18 19 20 16 H 0.000000 17 C 2.212219 0.000000 18 H 2.692411 1.081374 0.000000 19 O 2.109267 2.259548 3.257797 0.000000 20 O 3.257336 1.392983 2.109522 2.288730 0.000000 21 C 3.163144 2.245369 3.163755 1.420965 1.420274 22 H 3.568840 2.868064 3.570633 2.075196 2.074466 23 H 4.045524 3.087508 4.045837 2.062664 2.062742 21 22 23 21 C 0.000000 22 H 1.104434 0.000000 23 H 1.093635 1.806799 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 0.813150 0.701861 1.468775 2 6 0 1.100996 1.365926 0.290480 3 6 0 1.105192 -1.366864 0.283576 4 6 0 0.816220 -0.709595 1.465288 5 1 0 0.369215 1.238565 2.303419 6 1 0 0.375139 -1.252200 2.297633 7 6 0 2.082785 0.782314 -0.704355 8 1 0 1.885260 1.179580 -1.709061 9 1 0 3.087334 1.141897 -0.442126 10 6 0 2.082382 -0.775309 -0.711011 11 1 0 1.879547 -1.164001 -1.718055 12 1 0 3.088119 -1.137620 -0.457185 13 1 0 0.968187 -2.445930 0.232500 14 1 0 0.959989 2.444681 0.244159 15 6 0 -0.756373 -0.691510 -0.890380 16 1 0 -0.451249 -1.345735 -1.695539 17 6 0 -0.755751 0.691858 -0.889681 18 1 0 -0.449160 1.346675 -1.693787 19 8 0 -1.797942 -1.144275 -0.084688 20 8 0 -1.799290 1.144454 -0.085576 21 6 0 -2.586674 0.000169 0.210761 22 1 0 -3.497940 -0.000377 -0.413234 23 1 0 -2.848152 -0.000071 1.272678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526809 0.9986304 0.9271556 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 649.0684656057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001363 -0.000097 -0.000168 Ang= -0.16 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=164757679. 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) = -500.490585409 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000023463 0.000028833 -0.000052856 2 6 -0.000024897 -0.000024080 0.000026096 3 6 0.000020071 -0.000025904 0.000016040 4 6 -0.000039208 0.000004072 0.000023295 5 1 -0.000007859 -0.000002835 -0.000002966 6 1 -0.000009248 0.000000732 -0.000007590 7 6 -0.000021424 0.000016970 -0.000001353 8 1 -0.000002871 -0.000006382 -0.000000761 9 1 0.000000911 0.000010449 -0.000001920 10 6 0.000008279 -0.000007066 -0.000004649 11 1 -0.000003341 -0.000005054 -0.000000807 12 1 -0.000004815 -0.000000485 -0.000006392 13 1 -0.000004616 -0.000002857 0.000002937 14 1 0.000013816 0.000000787 0.000020055 15 6 0.000078461 0.000043361 -0.000114041 16 1 0.000040420 0.000005282 0.000007545 17 6 -0.000164673 -0.000041499 0.000008855 18 1 -0.000024635 -0.000015002 -0.000018150 19 8 -0.000074866 0.000149684 0.000088742 20 8 0.000272655 0.000088640 0.000064020 21 6 -0.000037204 -0.000208314 -0.000051306 22 1 -0.000030201 -0.000034021 0.000001582 23 1 -0.000008218 0.000024688 0.000003621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272655 RMS 0.000058568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140587 RMS 0.000024603 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00059 0.00291 0.00338 0.00540 Eigenvalues --- 0.01345 0.01444 0.01498 0.01603 0.02303 Eigenvalues --- 0.02410 0.02534 0.02835 0.03215 0.03541 Eigenvalues --- 0.03627 0.04080 0.04362 0.04647 0.05187 Eigenvalues --- 0.05190 0.05475 0.07190 0.07203 0.07505 Eigenvalues --- 0.07542 0.07950 0.08524 0.09192 0.09503 Eigenvalues --- 0.09569 0.10148 0.10658 0.10976 0.11803 Eigenvalues --- 0.11868 0.12658 0.14570 0.18602 0.18982 Eigenvalues --- 0.23145 0.25513 0.25832 0.25894 0.28657 Eigenvalues --- 0.29264 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31979 0.32751 0.33972 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37342 0.38793 0.39099 Eigenvalues --- 0.41575 0.41600 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D76 1 0.56257 0.56106 -0.17455 0.17438 0.15696 D72 R18 D1 D29 D13 1 -0.15684 -0.12373 0.11752 -0.11750 -0.11212 RFO step: Lambda0=1.259183714D-08 Lambda=-2.04022611D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239412 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 -0.00005 0.00000 -0.00007 -0.00007 2.61310 R2 2.66728 0.00000 0.00000 -0.00002 -0.00002 2.66726 R3 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 2.86230 -0.00001 0.00000 -0.00006 -0.00006 2.86224 R5 2.05776 0.00000 0.00000 0.00002 0.00002 2.05777 R6 4.34828 -0.00001 0.00000 -0.00060 -0.00060 4.34768 R7 2.61299 0.00001 0.00000 0.00002 0.00002 2.61301 R8 2.86220 0.00000 0.00000 0.00004 0.00004 2.86223 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 4.35035 -0.00002 0.00000 -0.00064 -0.00064 4.34972 R11 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05429 R12 2.07549 0.00000 0.00000 0.00003 0.00003 2.07552 R13 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R14 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R15 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07553 R16 2.07630 -0.00001 0.00000 0.00000 0.00000 2.07629 R17 2.04352 0.00000 0.00000 -0.00001 -0.00001 2.04351 R18 2.61419 -0.00006 0.00000 0.00001 0.00001 2.61419 R19 2.63141 0.00005 0.00000 0.00071 0.00071 2.63212 R20 2.04350 0.00000 0.00000 0.00006 0.00006 2.04356 R21 2.63236 -0.00010 0.00000 -0.00026 -0.00026 2.63209 R22 2.68523 -0.00012 0.00000 -0.00100 -0.00100 2.68423 R23 2.68393 0.00014 0.00000 0.00078 0.00078 2.68471 R24 2.08708 0.00002 0.00000 0.00013 0.00013 2.08721 R25 2.06667 0.00000 0.00000 -0.00007 -0.00007 2.06660 A1 2.06879 0.00001 0.00000 0.00013 0.00013 2.06892 A2 2.09686 -0.00001 0.00000 -0.00017 -0.00017 2.09669 A3 2.09035 -0.00001 0.00000 -0.00011 -0.00011 2.09023 A4 2.10545 0.00001 0.00000 0.00050 0.00050 2.10595 A5 2.07720 -0.00001 0.00000 -0.00027 -0.00027 2.07692 A6 1.69953 -0.00001 0.00000 -0.00060 -0.00060 1.69893 A7 2.02384 0.00000 0.00000 -0.00015 -0.00015 2.02369 A8 1.64416 0.00001 0.00000 -0.00018 -0.00018 1.64398 A9 1.73544 0.00001 0.00000 0.00065 0.00065 1.73610 A10 2.10642 0.00001 0.00000 -0.00032 -0.00032 2.10610 A11 2.07696 0.00000 0.00000 0.00011 0.00011 2.07707 A12 1.69851 -0.00002 0.00000 -0.00008 -0.00008 1.69843 A13 2.02350 0.00000 0.00000 0.00018 0.00018 2.02369 A14 1.64313 0.00000 0.00000 0.00053 0.00053 1.64366 A15 1.73660 0.00001 0.00000 -0.00038 -0.00038 1.73622 A16 2.06906 -0.00001 0.00000 -0.00011 -0.00012 2.06895 A17 2.09019 0.00001 0.00000 0.00007 0.00007 2.09026 A18 2.09657 0.00000 0.00000 0.00011 0.00011 2.09668 A19 1.92291 0.00000 0.00000 -0.00013 -0.00013 1.92278 A20 1.88575 0.00000 0.00000 0.00021 0.00021 1.88597 A21 1.96919 0.00000 0.00000 -0.00005 -0.00006 1.96914 A22 1.83836 0.00000 0.00000 -0.00009 -0.00009 1.83827 A23 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A24 1.90554 0.00000 0.00000 0.00006 0.00006 1.90561 A25 1.96917 -0.00001 0.00000 0.00005 0.00005 1.96922 A26 1.92273 0.00000 0.00000 0.00003 0.00003 1.92276 A27 1.88607 0.00000 0.00000 -0.00014 -0.00014 1.88593 A28 1.93676 0.00001 0.00000 -0.00006 -0.00006 1.93670 A29 1.90554 0.00001 0.00000 0.00003 0.00003 1.90557 A30 1.83813 0.00000 0.00000 0.00009 0.00009 1.83822 A31 1.54484 0.00000 0.00000 0.00055 0.00055 1.54538 A32 1.86789 0.00002 0.00000 0.00026 0.00025 1.86814 A33 1.78689 -0.00004 0.00000 -0.00134 -0.00134 1.78555 A34 2.22086 0.00001 0.00000 0.00035 0.00035 2.22121 A35 2.03214 0.00003 0.00000 0.00031 0.00032 2.03245 A36 1.90201 -0.00003 0.00000 -0.00043 -0.00044 1.90158 A37 1.86875 -0.00001 0.00000 -0.00016 -0.00016 1.86859 A38 1.54601 0.00002 0.00000 0.00015 0.00015 1.54615 A39 1.78570 -0.00006 0.00000 -0.00055 -0.00055 1.78515 A40 2.22093 -0.00002 0.00000 -0.00026 -0.00026 2.22068 A41 1.90167 0.00004 0.00000 0.00002 0.00002 1.90168 A42 2.03185 0.00000 0.00000 0.00053 0.00053 2.03238 A43 1.84795 0.00003 0.00000 -0.00029 -0.00029 1.84766 A44 1.84833 -0.00001 0.00000 -0.00082 -0.00083 1.84750 A45 1.87317 -0.00004 0.00000 -0.00044 -0.00045 1.87272 A46 1.91783 0.00000 0.00000 0.00001 0.00001 1.91784 A47 1.91179 0.00002 0.00000 0.00060 0.00060 1.91239 A48 1.91765 0.00005 0.00000 0.00029 0.00029 1.91794 A49 1.91274 -0.00002 0.00000 -0.00062 -0.00062 1.91212 A50 1.92979 -0.00001 0.00000 0.00016 0.00016 1.92995 D1 -0.58141 0.00000 0.00000 0.00012 0.00012 -0.58129 D2 2.98731 0.00000 0.00000 -0.00003 -0.00003 2.98728 D3 1.15267 0.00000 0.00000 -0.00036 -0.00036 1.15232 D4 2.80910 0.00001 0.00000 0.00084 0.00084 2.80994 D5 0.09463 0.00001 0.00000 0.00069 0.00069 0.09532 D6 -1.74000 0.00001 0.00000 0.00036 0.00036 -1.73964 D7 -0.00143 0.00001 0.00000 0.00158 0.00158 0.00015 D8 -2.89428 0.00001 0.00000 0.00129 0.00129 -2.89299 D9 2.89220 0.00000 0.00000 0.00085 0.00085 2.89305 D10 -0.00066 0.00000 0.00000 0.00057 0.00057 -0.00009 D11 2.72939 -0.00001 0.00000 -0.00347 -0.00347 2.72592 D12 -1.55401 -0.00001 0.00000 -0.00353 -0.00353 -1.55754 D13 0.55431 -0.00001 0.00000 -0.00334 -0.00334 0.55098 D14 -0.82689 -0.00001 0.00000 -0.00336 -0.00336 -0.83025 D15 1.17288 -0.00001 0.00000 -0.00342 -0.00342 1.16947 D16 -3.00197 -0.00001 0.00000 -0.00323 -0.00323 -3.00520 D17 0.96425 0.00000 0.00000 -0.00275 -0.00275 0.96150 D18 2.96402 0.00000 0.00000 -0.00280 -0.00280 2.96122 D19 -1.21083 0.00000 0.00000 -0.00261 -0.00261 -1.21345 D20 -0.99328 -0.00002 0.00000 -0.00280 -0.00279 -0.99607 D21 3.04299 -0.00001 0.00000 -0.00254 -0.00254 3.04045 D22 1.00532 -0.00001 0.00000 -0.00308 -0.00308 1.00224 D23 1.12988 -0.00001 0.00000 -0.00242 -0.00242 1.12746 D24 -1.11704 0.00000 0.00000 -0.00217 -0.00217 -1.11921 D25 3.12848 0.00000 0.00000 -0.00271 -0.00271 3.12577 D26 -3.10776 -0.00001 0.00000 -0.00251 -0.00251 -3.11027 D27 0.92851 0.00001 0.00000 -0.00226 -0.00226 0.92625 D28 -1.10916 0.00001 0.00000 -0.00279 -0.00279 -1.11195 D29 0.58098 -0.00001 0.00000 -0.00019 -0.00019 0.58079 D30 -2.81029 -0.00001 0.00000 0.00009 0.00009 -2.81020 D31 -2.98678 0.00000 0.00000 -0.00023 -0.00023 -2.98701 D32 -0.09486 0.00000 0.00000 0.00005 0.00005 -0.09481 D33 -1.15147 0.00000 0.00000 -0.00070 -0.00070 -1.15216 D34 1.74045 0.00000 0.00000 -0.00042 -0.00042 1.74004 D35 -0.54709 0.00001 0.00000 -0.00303 -0.00303 -0.55012 D36 -2.72216 0.00001 0.00000 -0.00302 -0.00302 -2.72517 D37 1.56144 0.00001 0.00000 -0.00307 -0.00307 1.55838 D38 3.00826 0.00000 0.00000 -0.00299 -0.00299 3.00527 D39 0.83319 0.00000 0.00000 -0.00297 -0.00297 0.83022 D40 -1.16639 0.00000 0.00000 -0.00302 -0.00302 -1.16941 D41 1.21641 -0.00001 0.00000 -0.00286 -0.00286 1.21354 D42 -0.95866 -0.00001 0.00000 -0.00285 -0.00285 -0.96151 D43 -2.95825 -0.00001 0.00000 -0.00289 -0.00290 -2.96114 D44 -3.03764 0.00000 0.00000 -0.00190 -0.00190 -3.03954 D45 0.99932 -0.00001 0.00000 -0.00253 -0.00253 0.99679 D46 -0.99985 0.00003 0.00000 -0.00156 -0.00156 -1.00141 D47 1.12177 0.00000 0.00000 -0.00166 -0.00166 1.12011 D48 -1.12445 -0.00001 0.00000 -0.00229 -0.00229 -1.12674 D49 -3.12363 0.00002 0.00000 -0.00132 -0.00132 -3.12495 D50 -0.92339 -0.00001 0.00000 -0.00191 -0.00191 -0.92530 D51 3.11357 -0.00002 0.00000 -0.00254 -0.00254 3.11104 D52 1.11440 0.00002 0.00000 -0.00157 -0.00156 1.11283 D53 -0.00490 0.00000 0.00000 0.00441 0.00441 -0.00049 D54 2.16248 0.00000 0.00000 0.00445 0.00444 2.16692 D55 -2.10229 0.00000 0.00000 0.00454 0.00454 -2.09776 D56 -2.17246 0.00000 0.00000 0.00462 0.00462 -2.16783 D57 -0.00508 0.00000 0.00000 0.00466 0.00466 -0.00042 D58 2.01334 0.00000 0.00000 0.00475 0.00475 2.01809 D59 2.09210 0.00000 0.00000 0.00469 0.00469 2.09679 D60 -2.02371 0.00000 0.00000 0.00472 0.00472 -2.01899 D61 -0.00529 0.00000 0.00000 0.00482 0.00482 -0.00048 D62 -0.00344 0.00001 0.00000 0.00305 0.00305 -0.00039 D63 1.76968 0.00003 0.00000 0.00299 0.00299 1.77267 D64 -1.92260 0.00007 0.00000 0.00375 0.00375 -1.91885 D65 -1.77423 -0.00001 0.00000 0.00194 0.00194 -1.77230 D66 -0.00111 0.00001 0.00000 0.00188 0.00188 0.00076 D67 2.58979 0.00005 0.00000 0.00264 0.00264 2.59243 D68 1.91683 -0.00003 0.00000 0.00143 0.00144 1.91827 D69 -2.59323 -0.00001 0.00000 0.00137 0.00138 -2.59186 D70 -0.00233 0.00003 0.00000 0.00214 0.00214 -0.00019 D71 2.15791 0.00001 0.00000 0.00131 0.00131 2.15922 D72 -2.47495 0.00000 0.00000 0.00133 0.00133 -2.47362 D73 0.18384 0.00001 0.00000 0.00182 0.00182 0.18566 D74 -2.15462 -0.00001 0.00000 -0.00461 -0.00461 -2.15923 D75 -0.18027 -0.00003 0.00000 -0.00505 -0.00504 -0.18531 D76 2.47759 -0.00001 0.00000 -0.00463 -0.00463 2.47295 D77 -0.29383 -0.00002 0.00000 -0.00494 -0.00494 -0.29876 D78 1.79077 0.00002 0.00000 -0.00485 -0.00485 1.78592 D79 -2.36917 0.00002 0.00000 -0.00427 -0.00426 -2.37344 D80 0.29245 0.00003 0.00000 0.00618 0.00618 0.29863 D81 -1.79226 0.00003 0.00000 0.00627 0.00627 -1.78599 D82 2.36719 0.00002 0.00000 0.00629 0.00629 2.37348 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011062 0.001800 NO RMS Displacement 0.002394 0.001200 NO Predicted change in Energy=-1.013828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784730 0.704631 1.529655 2 6 0 1.106957 1.366241 0.358946 3 6 0 1.108515 -1.366557 0.357241 4 6 0 0.785453 -0.706822 1.528719 5 1 0 0.317639 1.243464 2.350159 6 1 0 0.318994 -1.247251 2.348538 7 6 0 2.115311 0.779880 -0.607240 8 1 0 1.944300 1.173547 -1.618223 9 1 0 3.112358 1.141061 -0.319778 10 6 0 2.115906 -0.777778 -0.608473 11 1 0 1.944773 -1.170018 -1.619995 12 1 0 3.113383 -1.138614 -0.322054 13 1 0 0.971502 -2.445505 0.303809 14 1 0 0.969023 2.445154 0.307174 15 6 0 -0.716567 -0.691375 -0.872133 16 1 0 -0.387922 -1.345666 -1.667922 17 6 0 -0.716553 0.691996 -0.871255 18 1 0 -0.388360 1.346845 -1.666805 19 8 0 -1.781035 -1.144230 -0.096324 20 8 0 -1.781111 1.144026 -0.095113 21 6 0 -2.578745 -0.000428 0.173877 22 1 0 -3.468862 -0.000214 -0.480048 23 1 0 -2.875135 -0.000864 1.226543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382793 0.000000 3 C 2.401918 2.732798 0.000000 4 C 1.411453 2.401941 1.382744 0.000000 5 H 1.087079 2.145466 3.377783 2.167309 0.000000 6 H 2.167331 3.377825 2.145424 1.087084 2.490716 7 C 2.518417 1.514632 2.559502 2.922519 3.491810 8 H 3.387273 2.155799 3.324623 3.844730 4.289401 9 H 3.004784 2.129086 3.280532 3.499443 3.866459 10 C 2.922526 2.559431 1.514629 2.518477 4.009075 11 H 3.844516 3.324267 2.155786 3.387177 4.922863 12 H 3.499858 3.280823 2.129060 3.005172 4.542158 13 H 3.385401 3.814550 1.088924 2.134956 4.268908 14 H 2.134910 1.088926 3.814591 3.385383 2.458078 15 C 3.157738 3.012404 2.301772 2.832029 3.898249 16 H 3.975340 3.700986 2.518143 3.464599 4.831810 17 C 2.831674 2.300693 3.012924 3.157940 3.427999 18 H 3.464958 2.517939 3.701344 3.975771 4.079843 19 O 3.556015 3.853599 2.933368 3.069031 4.011333 20 O 3.068628 2.931976 3.854554 3.556644 3.223972 21 C 3.694348 3.935280 3.936472 3.694918 3.830471 22 H 4.756970 4.848632 4.849776 4.757482 4.888190 23 H 3.739547 4.298692 4.300031 3.740266 3.606199 6 7 8 9 10 6 H 0.000000 7 C 4.009069 0.000000 8 H 4.923116 1.098319 0.000000 9 H 4.541677 1.098722 1.746818 0.000000 10 C 3.491878 1.557658 2.203795 2.181331 0.000000 11 H 4.289333 2.203828 2.343566 2.897397 1.098324 12 H 3.866843 2.181306 2.897050 2.279677 1.098726 13 H 2.458149 3.541386 4.211660 4.223219 2.218835 14 H 4.268906 2.218843 2.505055 2.586041 3.541332 15 C 3.428426 3.202233 3.333887 4.280606 2.846029 16 H 4.079383 3.450967 3.433390 4.500364 2.777424 17 C 3.898731 2.845502 2.805351 3.894400 3.201892 18 H 4.832460 2.777138 2.339593 3.756575 3.450425 19 O 3.224606 4.375470 4.643962 5.405348 3.947496 20 O 4.012490 3.946768 4.024851 4.898625 4.375341 21 C 3.831528 4.822155 5.004775 5.825405 4.822456 22 H 4.889157 5.639833 5.654687 6.681367 5.640100 23 H 3.607605 5.373720 5.718294 6.288496 5.374139 11 12 13 14 15 11 H 0.000000 12 H 1.746793 0.000000 13 H 2.505023 2.585985 0.000000 14 H 4.211358 4.223458 4.890660 0.000000 15 C 2.805553 3.895013 2.703588 3.750972 0.000000 16 H 2.339790 3.756776 2.635413 4.484710 1.081381 17 C 3.333221 4.280323 3.751562 2.702485 1.383372 18 H 3.432245 4.499785 4.484915 2.635406 2.212141 19 O 4.025404 4.899623 3.070811 4.539747 1.392856 20 O 4.643520 5.405369 4.541008 3.068877 2.259582 21 C 5.004811 5.825953 4.312718 4.311067 2.244827 22 H 5.654677 6.681831 5.129397 5.127804 2.864710 23 H 5.718497 6.289274 4.650196 4.648203 3.088796 16 17 18 19 20 16 H 0.000000 17 C 2.212407 0.000000 18 H 2.692512 1.081406 0.000000 19 O 2.109800 2.259505 3.257516 0.000000 20 O 3.257802 1.392843 2.109764 2.288257 0.000000 21 C 3.162529 2.244885 3.162442 1.420434 1.420687 22 H 3.565596 2.864857 3.565453 2.074796 2.075082 23 H 4.046313 3.088736 4.046212 2.062600 2.062629 21 22 23 21 C 0.000000 22 H 1.104503 0.000000 23 H 1.093597 1.806922 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 0.813732 0.704923 1.467173 2 6 0 1.102276 1.366254 0.287553 3 6 0 1.103630 -1.366544 0.286412 4 6 0 0.814349 -0.706530 1.466530 5 1 0 0.370404 1.243967 2.300620 6 1 0 0.371572 -1.246749 2.299515 7 6 0 2.082462 0.779617 -0.707033 8 1 0 1.882538 1.173072 -1.712781 9 1 0 3.087366 1.140800 -0.448376 10 6 0 2.082933 -0.778040 -0.707937 11 1 0 1.882828 -1.170494 -1.714045 12 1 0 3.088197 -1.138876 -0.450174 13 1 0 0.965081 -2.445495 0.237173 14 1 0 0.962974 2.445164 0.239520 15 6 0 -0.755933 -0.691519 -0.890243 16 1 0 -0.450292 -1.346006 -1.694988 17 6 0 -0.755816 0.691853 -0.889674 18 1 0 -0.450546 1.346506 -1.694458 19 8 0 -1.797730 -1.144136 -0.084113 20 8 0 -1.797643 1.144121 -0.083410 21 6 0 -2.587295 -0.000225 0.208609 22 1 0 -3.495808 -0.000099 -0.419510 23 1 0 -2.853362 -0.000409 1.269346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531837 0.9988898 0.9273219 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 649.1166602915 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000824 0.000104 0.000166 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586437 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008015 0.000003928 -0.000007032 2 6 0.000011002 0.000003017 0.000019081 3 6 -0.000005868 0.000000899 -0.000000070 4 6 -0.000002804 0.000000812 -0.000003897 5 1 -0.000000295 0.000000331 0.000000067 6 1 -0.000001944 0.000002254 -0.000001956 7 6 -0.000003445 -0.000001659 -0.000002274 8 1 -0.000000769 0.000000318 -0.000001242 9 1 -0.000001383 0.000001244 -0.000001524 10 6 -0.000000266 -0.000007456 -0.000000831 11 1 -0.000002882 0.000000924 -0.000001238 12 1 -0.000001061 -0.000003215 -0.000004133 13 1 0.000004629 -0.000001303 0.000008535 14 1 0.000000294 0.000000490 -0.000001236 15 6 -0.000057448 0.000012141 0.000018675 16 1 -0.000008248 0.000010791 -0.000008970 17 6 -0.000022877 -0.000004870 -0.000027160 18 1 0.000008452 0.000002411 0.000004786 19 8 0.000098131 -0.000058543 0.000019394 20 8 -0.000017257 -0.000059516 0.000025218 21 6 0.000015329 0.000092772 -0.000037698 22 1 -0.000006891 0.000014712 0.000003496 23 1 0.000003616 -0.000010479 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098131 RMS 0.000022501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064434 RMS 0.000010157 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00031 0.00218 0.00354 0.00545 Eigenvalues --- 0.01345 0.01445 0.01497 0.01603 0.02304 Eigenvalues --- 0.02420 0.02537 0.02831 0.03213 0.03536 Eigenvalues --- 0.03628 0.04080 0.04362 0.04648 0.05184 Eigenvalues --- 0.05190 0.05474 0.07141 0.07204 0.07505 Eigenvalues --- 0.07526 0.07952 0.08524 0.09183 0.09518 Eigenvalues --- 0.09580 0.10149 0.10658 0.10981 0.11803 Eigenvalues --- 0.11867 0.12660 0.14570 0.18601 0.18974 Eigenvalues --- 0.23139 0.25512 0.25829 0.25894 0.28657 Eigenvalues --- 0.29252 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31971 0.32753 0.33973 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37326 0.38793 0.39096 Eigenvalues --- 0.41574 0.41598 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56378 0.55948 0.17550 -0.17427 -0.15551 D76 R18 D29 D1 D13 1 0.15428 -0.12360 -0.11790 0.11726 -0.11250 RFO step: Lambda0=3.254669090D-09 Lambda=-4.04664721D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185170 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61310 -0.00001 0.00000 -0.00009 -0.00009 2.61301 R2 2.66726 0.00000 0.00000 -0.00003 -0.00003 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 -0.00002 -0.00002 2.86222 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 4.34768 0.00000 0.00000 0.00204 0.00204 4.34972 R7 2.61301 0.00000 0.00000 0.00010 0.00010 2.61311 R8 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34972 -0.00001 0.00000 -0.00280 -0.00280 4.34691 R11 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R12 2.07552 0.00000 0.00000 0.00004 0.00004 2.07556 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R14 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R15 2.07553 0.00000 0.00000 -0.00004 -0.00004 2.07549 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04351 0.00000 0.00000 0.00008 0.00008 2.04359 R18 2.61419 -0.00001 0.00000 0.00007 0.00007 2.61426 R19 2.63212 -0.00005 0.00000 0.00008 0.00008 2.63220 R20 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 R21 2.63209 -0.00002 0.00000 0.00002 0.00002 2.63211 R22 2.68423 0.00005 0.00000 0.00049 0.00049 2.68472 R23 2.68471 -0.00006 0.00000 -0.00068 -0.00068 2.68403 R24 2.08721 0.00000 0.00000 0.00006 0.00006 2.08727 R25 2.06660 0.00000 0.00000 -0.00007 -0.00007 2.06653 A1 2.06892 0.00000 0.00000 0.00012 0.00012 2.06904 A2 2.09669 0.00000 0.00000 -0.00011 -0.00011 2.09658 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A4 2.10595 0.00000 0.00000 0.00057 0.00057 2.10652 A5 2.07692 0.00000 0.00000 0.00007 0.00007 2.07699 A6 1.69893 -0.00001 0.00000 -0.00089 -0.00088 1.69805 A7 2.02369 0.00000 0.00000 -0.00010 -0.00010 2.02360 A8 1.64398 0.00000 0.00000 -0.00080 -0.00080 1.64318 A9 1.73610 0.00000 0.00000 0.00041 0.00041 1.73650 A10 2.10610 0.00000 0.00000 -0.00046 -0.00046 2.10564 A11 2.07707 0.00000 0.00000 -0.00015 -0.00015 2.07692 A12 1.69843 -0.00001 0.00000 0.00046 0.00046 1.69889 A13 2.02369 0.00000 0.00000 0.00008 0.00008 2.02377 A14 1.64366 0.00000 0.00000 0.00102 0.00102 1.64469 A15 1.73622 0.00000 0.00000 -0.00020 -0.00020 1.73602 A16 2.06895 0.00000 0.00000 -0.00011 -0.00011 2.06884 A17 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A18 2.09668 0.00000 0.00000 0.00009 0.00009 2.09678 A19 1.92278 0.00000 0.00000 -0.00021 -0.00021 1.92257 A20 1.88597 0.00000 0.00000 0.00023 0.00023 1.88620 A21 1.96914 0.00000 0.00000 0.00004 0.00004 1.96918 A22 1.83827 0.00000 0.00000 -0.00015 -0.00015 1.83812 A23 1.93666 0.00000 0.00000 0.00004 0.00004 1.93671 A24 1.90561 0.00000 0.00000 0.00004 0.00004 1.90565 A25 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96917 A26 1.92276 0.00000 0.00000 0.00014 0.00014 1.92291 A27 1.88593 0.00000 0.00000 -0.00019 -0.00019 1.88574 A28 1.93670 0.00000 0.00000 -0.00008 -0.00008 1.93662 A29 1.90557 0.00000 0.00000 0.00004 0.00004 1.90561 A30 1.83822 0.00000 0.00000 0.00014 0.00014 1.83837 A31 1.54538 0.00001 0.00000 0.00143 0.00143 1.54682 A32 1.86814 0.00000 0.00000 0.00057 0.00057 1.86871 A33 1.78555 -0.00003 0.00000 -0.00129 -0.00129 1.78425 A34 2.22121 -0.00001 0.00000 -0.00069 -0.00069 2.22052 A35 2.03245 0.00000 0.00000 0.00015 0.00015 2.03260 A36 1.90158 0.00002 0.00000 0.00005 0.00005 1.90163 A37 1.86859 0.00000 0.00000 -0.00053 -0.00053 1.86805 A38 1.54615 0.00000 0.00000 -0.00088 -0.00088 1.54527 A39 1.78515 -0.00002 0.00000 0.00017 0.00017 1.78532 A40 2.22068 0.00000 0.00000 0.00060 0.00060 2.22128 A41 1.90168 0.00000 0.00000 -0.00025 -0.00025 1.90143 A42 2.03238 0.00000 0.00000 0.00038 0.00038 2.03277 A43 1.84766 -0.00003 0.00000 -0.00066 -0.00066 1.84699 A44 1.84750 0.00000 0.00000 -0.00024 -0.00024 1.84726 A45 1.87272 0.00001 0.00000 -0.00016 -0.00016 1.87256 A46 1.91784 0.00002 0.00000 0.00015 0.00015 1.91799 A47 1.91239 -0.00002 0.00000 -0.00035 -0.00035 1.91204 A48 1.91794 -0.00001 0.00000 -0.00003 -0.00003 1.91791 A49 1.91212 0.00000 0.00000 0.00023 0.00023 1.91235 A50 1.92995 0.00000 0.00000 0.00015 0.00015 1.93010 D1 -0.58129 0.00000 0.00000 0.00102 0.00102 -0.58027 D2 2.98728 0.00000 0.00000 -0.00038 -0.00038 2.98690 D3 1.15232 0.00000 0.00000 -0.00035 -0.00035 1.15197 D4 2.80994 0.00000 0.00000 0.00094 0.00094 2.81088 D5 0.09532 0.00000 0.00000 -0.00047 -0.00047 0.09486 D6 -1.73964 0.00000 0.00000 -0.00043 -0.00043 -1.74007 D7 0.00015 0.00000 0.00000 0.00029 0.00029 0.00044 D8 -2.89299 0.00000 0.00000 0.00052 0.00052 -2.89247 D9 2.89305 0.00000 0.00000 0.00036 0.00036 2.89341 D10 -0.00009 0.00000 0.00000 0.00058 0.00058 0.00049 D11 2.72592 0.00000 0.00000 -0.00355 -0.00355 2.72237 D12 -1.55754 0.00000 0.00000 -0.00371 -0.00371 -1.56125 D13 0.55098 0.00000 0.00000 -0.00347 -0.00347 0.54750 D14 -0.83025 0.00000 0.00000 -0.00215 -0.00215 -0.83241 D15 1.16947 0.00000 0.00000 -0.00231 -0.00231 1.16716 D16 -3.00520 0.00000 0.00000 -0.00208 -0.00208 -3.00728 D17 0.96150 0.00000 0.00000 -0.00212 -0.00212 0.95938 D18 2.96122 0.00000 0.00000 -0.00228 -0.00228 2.95894 D19 -1.21345 0.00000 0.00000 -0.00205 -0.00205 -1.21549 D20 -0.99607 0.00000 0.00000 -0.00174 -0.00174 -0.99781 D21 3.04045 0.00000 0.00000 -0.00194 -0.00194 3.03850 D22 1.00224 -0.00001 0.00000 -0.00215 -0.00215 1.00010 D23 1.12746 0.00000 0.00000 -0.00147 -0.00147 1.12599 D24 -1.11921 0.00000 0.00000 -0.00167 -0.00167 -1.12088 D25 3.12577 -0.00001 0.00000 -0.00187 -0.00187 3.12390 D26 -3.11027 0.00000 0.00000 -0.00168 -0.00168 -3.11195 D27 0.92625 0.00000 0.00000 -0.00188 -0.00188 0.92437 D28 -1.11195 -0.00001 0.00000 -0.00208 -0.00208 -1.11404 D29 0.58079 0.00000 0.00000 0.00082 0.00082 0.58161 D30 -2.81020 0.00000 0.00000 0.00057 0.00057 -2.80962 D31 -2.98701 0.00000 0.00000 -0.00058 -0.00058 -2.98759 D32 -0.09481 0.00000 0.00000 -0.00082 -0.00082 -0.09563 D33 -1.15216 0.00000 0.00000 -0.00058 -0.00058 -1.15274 D34 1.74004 0.00000 0.00000 -0.00082 -0.00082 1.73921 D35 -0.55012 0.00000 0.00000 -0.00328 -0.00328 -0.55340 D36 -2.72517 0.00000 0.00000 -0.00325 -0.00325 -2.72842 D37 1.55838 0.00000 0.00000 -0.00339 -0.00339 1.55499 D38 3.00527 0.00000 0.00000 -0.00188 -0.00188 3.00340 D39 0.83022 0.00000 0.00000 -0.00184 -0.00184 0.82838 D40 -1.16941 0.00000 0.00000 -0.00199 -0.00199 -1.17140 D41 1.21354 0.00000 0.00000 -0.00219 -0.00219 1.21135 D42 -0.96151 0.00000 0.00000 -0.00216 -0.00216 -0.96367 D43 -2.96114 0.00000 0.00000 -0.00230 -0.00230 -2.96344 D44 -3.03954 0.00000 0.00000 -0.00165 -0.00165 -3.04119 D45 0.99679 0.00000 0.00000 -0.00157 -0.00157 0.99522 D46 -1.00141 -0.00001 0.00000 -0.00128 -0.00128 -1.00269 D47 1.12011 -0.00001 0.00000 -0.00146 -0.00146 1.11865 D48 -1.12674 0.00000 0.00000 -0.00138 -0.00138 -1.12812 D49 -3.12495 -0.00001 0.00000 -0.00109 -0.00109 -3.12603 D50 -0.92530 -0.00001 0.00000 -0.00174 -0.00174 -0.92704 D51 3.11104 0.00000 0.00000 -0.00166 -0.00166 3.10938 D52 1.11283 -0.00001 0.00000 -0.00137 -0.00136 1.11147 D53 -0.00049 0.00000 0.00000 0.00429 0.00429 0.00379 D54 2.16692 0.00000 0.00000 0.00438 0.00438 2.17130 D55 -2.09776 0.00000 0.00000 0.00453 0.00453 -2.09323 D56 -2.16783 0.00000 0.00000 0.00450 0.00450 -2.16333 D57 -0.00042 0.00000 0.00000 0.00459 0.00459 0.00417 D58 2.01809 0.00000 0.00000 0.00475 0.00475 2.02284 D59 2.09679 0.00000 0.00000 0.00463 0.00463 2.10142 D60 -2.01899 0.00000 0.00000 0.00472 0.00472 -2.01426 D61 -0.00048 0.00000 0.00000 0.00488 0.00488 0.00440 D62 -0.00039 0.00000 0.00000 0.00190 0.00190 0.00151 D63 1.77267 0.00001 0.00000 0.00055 0.00055 1.77322 D64 -1.91885 0.00002 0.00000 0.00207 0.00207 -1.91678 D65 -1.77230 -0.00001 0.00000 -0.00017 -0.00017 -1.77247 D66 0.00076 -0.00001 0.00000 -0.00152 -0.00152 -0.00076 D67 2.59243 0.00001 0.00000 0.00000 0.00000 2.59243 D68 1.91827 -0.00002 0.00000 0.00071 0.00071 1.91898 D69 -2.59186 -0.00002 0.00000 -0.00064 -0.00064 -2.59250 D70 -0.00019 -0.00001 0.00000 0.00088 0.00088 0.00068 D71 2.15922 0.00000 0.00000 0.00144 0.00144 2.16066 D72 -2.47362 0.00000 0.00000 0.00245 0.00245 -2.47117 D73 0.18566 0.00001 0.00000 0.00139 0.00138 0.18704 D74 -2.15923 0.00000 0.00000 -0.00226 -0.00226 -2.16149 D75 -0.18531 -0.00001 0.00000 -0.00287 -0.00287 -0.18819 D76 2.47295 0.00000 0.00000 -0.00143 -0.00143 2.47152 D77 -0.29876 -0.00001 0.00000 -0.00318 -0.00318 -0.30195 D78 1.78592 -0.00001 0.00000 -0.00323 -0.00323 1.78269 D79 -2.37344 -0.00001 0.00000 -0.00317 -0.00317 -2.37661 D80 0.29863 0.00001 0.00000 0.00376 0.00376 0.30239 D81 -1.78599 -0.00001 0.00000 0.00370 0.00370 -1.78230 D82 2.37348 0.00000 0.00000 0.00338 0.00338 2.37685 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008297 0.001800 NO RMS Displacement 0.001852 0.001200 NO Predicted change in Energy=-2.007240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785801 0.705043 1.529768 2 6 0 1.108545 1.366601 0.359230 3 6 0 1.107232 -1.366189 0.356884 4 6 0 0.784832 -0.706394 1.528572 5 1 0 0.319584 1.244294 2.350495 6 1 0 0.317467 -1.246376 2.348156 7 6 0 2.114920 0.779389 -0.608487 8 1 0 1.941157 1.171680 -1.619556 9 1 0 3.112541 1.141473 -0.324168 10 6 0 2.116265 -0.778272 -0.607650 11 1 0 1.947402 -1.171848 -1.619011 12 1 0 3.113265 -1.138289 -0.318550 13 1 0 0.969418 -2.445034 0.303467 14 1 0 0.971545 2.445645 0.307614 15 6 0 -0.716093 -0.690558 -0.872072 16 1 0 -0.387900 -1.343345 -1.669337 17 6 0 -0.717149 0.692846 -0.870015 18 1 0 -0.389552 1.349136 -1.664599 19 8 0 -1.779794 -1.144979 -0.096048 20 8 0 -1.781042 1.143061 -0.091893 21 6 0 -2.578840 -0.001654 0.173591 22 1 0 -3.467322 -0.000831 -0.482606 23 1 0 -2.877729 -0.003871 1.225512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382744 0.000000 3 C 2.401869 2.732791 0.000000 4 C 1.411437 2.401969 1.382796 0.000000 5 H 1.087080 2.145356 3.377794 2.167301 0.000000 6 H 2.167286 3.377762 2.145518 1.087074 2.490672 7 C 2.518773 1.514624 2.559468 2.922961 3.492125 8 H 3.386862 2.155651 3.323029 3.843820 4.289064 9 H 3.006871 2.129253 3.282295 3.502212 3.868463 10 C 2.922142 2.559460 1.514635 2.518198 4.008673 11 H 3.845367 3.325784 2.155879 3.387550 4.923872 12 H 3.497318 3.279140 2.128923 3.003330 4.539290 13 H 3.385338 3.814581 1.088923 2.134906 4.268928 14 H 2.134914 1.088930 3.814566 3.385402 2.457979 15 C 3.157883 3.012857 2.300287 2.831275 3.898874 16 H 3.975894 3.701112 2.518235 3.465202 4.832748 17 C 2.831601 2.301770 3.012187 3.157061 3.427914 18 H 3.464143 2.518031 3.701316 3.975011 4.078583 19 O 3.556422 3.854583 2.930699 3.067418 4.012678 20 O 3.067626 2.933120 3.852254 3.553884 3.223063 21 C 3.695869 3.937434 3.934804 3.694174 3.833035 22 H 4.757831 4.849444 4.847214 4.756413 4.890547 23 H 3.743872 4.303372 4.300039 3.741622 3.611967 6 7 8 9 10 6 H 0.000000 7 C 4.009525 0.000000 8 H 4.922002 1.098338 0.000000 9 H 4.544841 1.098722 1.746735 0.000000 10 C 3.491645 1.557662 2.203845 2.181364 0.000000 11 H 4.289599 2.203757 2.343537 2.895794 1.098303 12 H 3.865163 2.181340 2.898691 2.279769 1.098726 13 H 2.458165 3.541290 4.209860 4.224919 2.218893 14 H 4.268799 2.218774 2.505418 2.585320 3.541431 15 C 3.427396 3.200759 3.329811 4.279600 2.846026 16 H 4.080097 3.448986 3.428168 4.498543 2.778008 17 C 3.897132 2.845435 2.803156 3.894322 3.203320 18 H 4.831020 2.777114 2.337888 3.755600 3.452843 19 O 3.222254 4.374309 4.640416 5.405076 3.946579 20 O 4.008365 3.946853 4.023598 4.899093 4.375675 21 C 3.829708 4.822142 5.002245 5.826348 4.822602 22 H 4.887660 5.637908 5.649697 6.680162 5.638838 23 H 3.607413 5.376205 5.718215 6.292587 5.375886 11 12 13 14 15 11 H 0.000000 12 H 1.746872 0.000000 13 H 2.504671 2.586613 0.000000 14 H 4.213127 4.221804 4.890681 0.000000 15 C 2.807804 3.894975 2.702041 3.751740 0.000000 16 H 2.342132 3.758301 2.635903 4.484737 1.081421 17 C 3.337351 4.281266 3.750715 2.703849 1.383406 18 H 3.437847 4.502094 4.485065 2.635250 2.212483 19 O 4.026429 4.898119 3.067234 4.541518 1.392900 20 O 4.646740 5.404643 4.538256 3.071330 2.259415 21 C 5.006960 5.825307 4.310118 4.314217 2.244511 22 H 5.655257 6.680183 5.126081 5.129642 2.862982 23 H 5.721658 6.289915 4.648654 4.653984 3.089347 16 17 18 19 20 16 H 0.000000 17 C 2.212101 0.000000 18 H 2.692485 1.081388 0.000000 19 O 2.109965 2.259610 3.257872 0.000000 20 O 3.257512 1.392852 2.110004 2.288044 0.000000 21 C 3.161762 2.244401 3.161733 1.420695 1.420329 22 H 3.562795 2.862643 3.562610 2.075151 2.074773 23 H 4.046429 3.089458 4.046528 2.062550 2.062457 21 22 23 21 C 0.000000 22 H 1.104534 0.000000 23 H 1.093561 1.807013 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 0.814531 0.707075 1.466202 2 6 0 1.104223 1.366616 0.285920 3 6 0 1.101515 -1.366173 0.287958 4 6 0 0.812841 -0.704361 1.467278 5 1 0 0.372072 1.247866 2.298979 6 1 0 0.368679 -1.242803 2.300662 7 6 0 2.082424 0.777345 -0.709051 8 1 0 1.880208 1.168135 -1.715400 9 1 0 3.087894 1.139347 -0.453754 10 6 0 2.083035 -0.780313 -0.705775 11 1 0 1.885327 -1.175392 -1.711306 12 1 0 3.087667 -1.140404 -0.444533 13 1 0 0.961715 -2.445028 0.240192 14 1 0 0.966338 2.445650 0.236500 15 6 0 -0.755647 -0.691511 -0.889795 16 1 0 -0.450546 -1.345727 -1.695019 17 6 0 -0.755972 0.691895 -0.889908 18 1 0 -0.450753 1.346758 -1.694518 19 8 0 -1.797101 -1.144143 -0.083155 20 8 0 -1.797118 1.143901 -0.082604 21 6 0 -2.587611 0.000030 0.207250 22 1 0 -3.494370 0.000291 -0.423451 23 1 0 -2.856506 -0.000370 1.267236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534753 0.9990623 0.9274311 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 649.1485719885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000614 0.000054 0.000186 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586378 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009846 0.000000585 0.000000848 2 6 -0.000009725 -0.000003095 -0.000012108 3 6 0.000011504 -0.000002353 0.000012903 4 6 -0.000011146 0.000001135 -0.000004299 5 1 0.000002178 -0.000000919 -0.000000027 6 1 0.000002995 -0.000001236 0.000001066 7 6 0.000003560 0.000004011 -0.000000701 8 1 0.000005360 0.000001142 -0.000001920 9 1 -0.000000834 -0.000001992 0.000004552 10 6 -0.000003116 0.000005517 -0.000001083 11 1 -0.000007133 0.000001239 -0.000000255 12 1 0.000000714 -0.000001070 -0.000007376 13 1 -0.000001123 -0.000000214 -0.000004639 14 1 0.000000816 -0.000000326 0.000004721 15 6 0.000026844 -0.000004271 -0.000028406 16 1 0.000008613 -0.000008844 0.000008821 17 6 -0.000030617 -0.000010755 0.000033250 18 1 -0.000010949 -0.000008323 -0.000007508 19 8 -0.000071606 0.000084448 -0.000000099 20 8 0.000070599 0.000089005 -0.000008175 21 6 0.000004266 -0.000137207 0.000003503 22 1 -0.000000598 -0.000019656 0.000004336 23 1 -0.000000447 0.000013178 0.000002596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137207 RMS 0.000026906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085183 RMS 0.000010868 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00054 0.00202 0.00350 0.00548 Eigenvalues --- 0.01345 0.01444 0.01496 0.01604 0.02303 Eigenvalues --- 0.02427 0.02540 0.02824 0.03213 0.03529 Eigenvalues --- 0.03628 0.04080 0.04362 0.04650 0.05178 Eigenvalues --- 0.05191 0.05472 0.07079 0.07205 0.07505 Eigenvalues --- 0.07513 0.07954 0.08524 0.09177 0.09519 Eigenvalues --- 0.09606 0.10173 0.10659 0.10990 0.11803 Eigenvalues --- 0.11867 0.12664 0.14570 0.18602 0.18963 Eigenvalues --- 0.23148 0.25513 0.25838 0.25894 0.28657 Eigenvalues --- 0.29250 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31975 0.32756 0.33975 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37316 0.38793 0.39095 Eigenvalues --- 0.41574 0.41601 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56470 0.55836 0.17561 -0.17438 -0.15449 D76 R18 D29 D1 D65 1 0.15290 -0.12343 -0.11834 0.11702 0.11216 RFO step: Lambda0=1.500315844D-11 Lambda=-3.12976187D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144158 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 0.00000 0.00000 0.00005 0.00005 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 4.34972 0.00000 0.00000 -0.00144 -0.00144 4.34827 R7 2.61311 0.00000 0.00000 -0.00005 -0.00005 2.61305 R8 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R10 4.34691 0.00000 0.00000 0.00155 0.00155 4.34846 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94356 R15 2.07549 0.00000 0.00000 0.00003 0.00003 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04359 0.00000 0.00000 -0.00004 -0.00004 2.04355 R18 2.61426 0.00000 0.00000 -0.00002 -0.00002 2.61424 R19 2.63220 0.00001 0.00000 -0.00007 -0.00007 2.63213 R20 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R21 2.63211 -0.00002 0.00000 0.00003 0.00003 2.63213 R22 2.68472 -0.00008 0.00000 -0.00032 -0.00032 2.68441 R23 2.68403 0.00009 0.00000 0.00035 0.00035 2.68439 R24 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 R25 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 A1 2.06904 0.00000 0.00000 -0.00010 -0.00010 2.06893 A2 2.09658 0.00000 0.00000 0.00010 0.00010 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10652 0.00000 0.00000 -0.00045 -0.00045 2.10607 A5 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A6 1.69805 0.00000 0.00000 0.00048 0.00048 1.69853 A7 2.02360 0.00000 0.00000 0.00008 0.00008 2.02368 A8 1.64318 0.00000 0.00000 0.00075 0.00075 1.64393 A9 1.73650 0.00000 0.00000 -0.00026 -0.00026 1.73625 A10 2.10564 0.00000 0.00000 0.00043 0.00043 2.10607 A11 2.07692 0.00000 0.00000 0.00005 0.00005 2.07696 A12 1.69889 0.00000 0.00000 -0.00041 -0.00041 1.69848 A13 2.02377 0.00000 0.00000 -0.00008 -0.00008 2.02369 A14 1.64469 0.00000 0.00000 -0.00077 -0.00077 1.64392 A15 1.73602 0.00000 0.00000 0.00023 0.00023 1.73625 A16 2.06884 0.00000 0.00000 0.00010 0.00010 2.06894 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09678 0.00000 0.00000 -0.00010 -0.00010 2.09668 A19 1.92257 0.00000 0.00000 0.00017 0.00017 1.92274 A20 1.88620 0.00000 0.00000 -0.00023 -0.00023 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83812 0.00000 0.00000 0.00012 0.00012 1.83825 A23 1.93671 0.00000 0.00000 -0.00004 -0.00004 1.93667 A24 1.90565 0.00000 0.00000 -0.00002 -0.00002 1.90562 A25 1.96917 0.00000 0.00000 0.00001 0.00000 1.96918 A26 1.92291 0.00000 0.00000 -0.00017 -0.00017 1.92274 A27 1.88574 0.00000 0.00000 0.00022 0.00023 1.88597 A28 1.93662 0.00000 0.00000 0.00004 0.00005 1.93667 A29 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A30 1.83837 0.00000 0.00000 -0.00012 -0.00012 1.83824 A31 1.54682 0.00000 0.00000 -0.00083 -0.00083 1.54598 A32 1.86871 0.00000 0.00000 -0.00035 -0.00035 1.86836 A33 1.78425 0.00000 0.00000 0.00062 0.00062 1.78487 A34 2.22052 0.00001 0.00000 0.00039 0.00039 2.22091 A35 2.03260 0.00000 0.00000 0.00005 0.00005 2.03265 A36 1.90163 -0.00001 0.00000 -0.00007 -0.00007 1.90156 A37 1.86805 0.00000 0.00000 0.00035 0.00035 1.86840 A38 1.54527 0.00001 0.00000 0.00077 0.00077 1.54604 A39 1.78532 -0.00001 0.00000 -0.00046 -0.00046 1.78486 A40 2.22128 -0.00001 0.00000 -0.00039 -0.00039 2.22089 A41 1.90143 0.00001 0.00000 0.00011 0.00011 1.90155 A42 2.03277 0.00000 0.00000 -0.00014 -0.00014 2.03263 A43 1.84699 0.00002 0.00000 0.00020 0.00020 1.84720 A44 1.84726 -0.00002 0.00000 -0.00005 -0.00005 1.84721 A45 1.87256 0.00000 0.00000 0.00003 0.00003 1.87259 A46 1.91799 -0.00002 0.00000 -0.00004 -0.00004 1.91795 A47 1.91204 0.00001 0.00000 0.00016 0.00016 1.91220 A48 1.91791 0.00002 0.00000 0.00004 0.00004 1.91794 A49 1.91235 -0.00001 0.00000 -0.00014 -0.00014 1.91221 A50 1.93010 0.00000 0.00000 -0.00004 -0.00004 1.93006 D1 -0.58027 0.00000 0.00000 -0.00072 -0.00072 -0.58098 D2 2.98690 0.00000 0.00000 0.00034 0.00034 2.98724 D3 1.15197 0.00000 0.00000 0.00036 0.00036 1.15234 D4 2.81088 0.00000 0.00000 -0.00070 -0.00070 2.81018 D5 0.09486 0.00000 0.00000 0.00036 0.00036 0.09522 D6 -1.74007 0.00000 0.00000 0.00038 0.00038 -1.73969 D7 0.00044 0.00000 0.00000 -0.00041 -0.00041 0.00003 D8 -2.89247 0.00000 0.00000 -0.00048 -0.00048 -2.89296 D9 2.89341 0.00000 0.00000 -0.00041 -0.00041 2.89300 D10 0.00049 0.00000 0.00000 -0.00048 -0.00048 0.00001 D11 2.72237 0.00000 0.00000 0.00305 0.00305 2.72543 D12 -1.56125 0.00000 0.00000 0.00316 0.00316 -1.55809 D13 0.54750 0.00000 0.00000 0.00297 0.00297 0.55047 D14 -0.83241 0.00000 0.00000 0.00200 0.00200 -0.83041 D15 1.16716 0.00000 0.00000 0.00211 0.00211 1.16926 D16 -3.00728 0.00000 0.00000 0.00192 0.00192 -3.00536 D17 0.95938 0.00000 0.00000 0.00211 0.00211 0.96149 D18 2.95894 0.00000 0.00000 0.00222 0.00222 2.96116 D19 -1.21549 0.00000 0.00000 0.00203 0.00203 -1.21346 D20 -0.99781 0.00000 0.00000 0.00132 0.00132 -0.99649 D21 3.03850 0.00000 0.00000 0.00138 0.00138 3.03989 D22 1.00010 0.00001 0.00000 0.00138 0.00138 1.00148 D23 1.12599 0.00000 0.00000 0.00109 0.00109 1.12708 D24 -1.12088 0.00000 0.00000 0.00115 0.00115 -1.11973 D25 3.12390 0.00001 0.00000 0.00115 0.00114 3.12504 D26 -3.11195 0.00000 0.00000 0.00130 0.00130 -3.11064 D27 0.92437 0.00000 0.00000 0.00136 0.00136 0.92573 D28 -1.11404 0.00001 0.00000 0.00136 0.00136 -1.11268 D29 0.58161 0.00000 0.00000 -0.00067 -0.00067 0.58093 D30 -2.80962 0.00000 0.00000 -0.00058 -0.00058 -2.81020 D31 -2.98759 0.00000 0.00000 0.00037 0.00037 -2.98722 D32 -0.09563 0.00000 0.00000 0.00046 0.00046 -0.09517 D33 -1.15274 0.00000 0.00000 0.00040 0.00040 -1.15234 D34 1.73921 0.00000 0.00000 0.00049 0.00049 1.73971 D35 -0.55340 0.00000 0.00000 0.00293 0.00293 -0.55047 D36 -2.72842 0.00000 0.00000 0.00299 0.00299 -2.72543 D37 1.55499 0.00000 0.00000 0.00310 0.00310 1.55809 D38 3.00340 0.00000 0.00000 0.00190 0.00190 3.00529 D39 0.82838 0.00000 0.00000 0.00196 0.00196 0.83034 D40 -1.17140 0.00000 0.00000 0.00207 0.00207 -1.16933 D41 1.21135 0.00000 0.00000 0.00205 0.00205 1.21340 D42 -0.96367 0.00000 0.00000 0.00211 0.00211 -0.96155 D43 -2.96344 0.00000 0.00000 0.00222 0.00222 -2.96122 D44 -3.04119 0.00000 0.00000 0.00133 0.00133 -3.03987 D45 0.99522 0.00000 0.00000 0.00130 0.00130 0.99652 D46 -1.00269 0.00001 0.00000 0.00124 0.00124 -1.00145 D47 1.11865 0.00000 0.00000 0.00111 0.00111 1.11975 D48 -1.12812 0.00000 0.00000 0.00107 0.00108 -1.12705 D49 -3.12603 0.00001 0.00000 0.00102 0.00102 -3.12501 D50 -0.92704 0.00000 0.00000 0.00132 0.00132 -0.92571 D51 3.10938 0.00000 0.00000 0.00129 0.00129 3.11067 D52 1.11147 0.00001 0.00000 0.00123 0.00123 1.11270 D53 0.00379 0.00000 0.00000 -0.00378 -0.00378 0.00001 D54 2.17130 0.00000 0.00000 -0.00396 -0.00396 2.16733 D55 -2.09323 0.00000 0.00000 -0.00408 -0.00408 -2.09731 D56 -2.16333 0.00000 0.00000 -0.00398 -0.00398 -2.16731 D57 0.00417 0.00000 0.00000 -0.00416 -0.00416 0.00001 D58 2.02284 0.00000 0.00000 -0.00428 -0.00428 2.01856 D59 2.10142 0.00000 0.00000 -0.00409 -0.00409 2.09733 D60 -2.01426 0.00000 0.00000 -0.00427 -0.00427 -2.01854 D61 0.00440 0.00000 0.00000 -0.00439 -0.00439 0.00001 D62 0.00151 0.00000 0.00000 -0.00152 -0.00152 -0.00001 D63 1.77322 0.00001 0.00000 -0.00038 -0.00038 1.77284 D64 -1.91678 0.00001 0.00000 -0.00121 -0.00121 -1.91799 D65 -1.77247 0.00000 0.00000 -0.00030 -0.00030 -1.77277 D66 -0.00076 0.00001 0.00000 0.00085 0.00085 0.00009 D67 2.59243 0.00001 0.00000 0.00002 0.00002 2.59245 D68 1.91898 0.00001 0.00000 -0.00101 -0.00101 1.91796 D69 -2.59250 0.00001 0.00000 0.00013 0.00013 -2.59237 D70 0.00068 0.00001 0.00000 -0.00070 -0.00070 -0.00001 D71 2.16066 0.00000 0.00000 0.00007 0.00007 2.16072 D72 -2.47117 0.00000 0.00000 -0.00056 -0.00056 -2.47173 D73 0.18704 0.00000 0.00000 0.00020 0.00020 0.18724 D74 -2.16149 0.00000 0.00000 0.00075 0.00075 -2.16074 D75 -0.18819 0.00000 0.00000 0.00097 0.00097 -0.18722 D76 2.47152 0.00000 0.00000 0.00013 0.00013 2.47165 D77 -0.30195 0.00000 0.00000 0.00040 0.00040 -0.30155 D78 1.78269 0.00001 0.00000 0.00044 0.00044 1.78313 D79 -2.37661 0.00001 0.00000 0.00046 0.00046 -2.37615 D80 0.30239 0.00000 0.00000 -0.00085 -0.00085 0.30154 D81 -1.78230 0.00001 0.00000 -0.00084 -0.00084 -1.78314 D82 2.37685 0.00001 0.00000 -0.00072 -0.00072 2.37613 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006948 0.001800 NO RMS Displacement 0.001442 0.001200 NO Predicted change in Energy=-1.564816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785057 0.704837 1.529649 2 6 0 1.107457 1.366408 0.358991 3 6 0 1.108238 -1.366380 0.357121 4 6 0 0.785441 -0.706601 1.528674 5 1 0 0.318137 1.243764 2.350185 6 1 0 0.318805 -1.246918 2.348458 7 6 0 2.115373 0.779795 -0.607495 8 1 0 1.943994 1.173373 -1.618452 9 1 0 3.112570 1.140933 -0.320492 10 6 0 2.115821 -0.777867 -0.608555 11 1 0 1.944682 -1.170167 -1.620049 12 1 0 3.113224 -1.138820 -0.322031 13 1 0 0.971108 -2.445323 0.303839 14 1 0 0.969755 2.445352 0.307220 15 6 0 -0.716441 -0.691295 -0.871661 16 1 0 -0.388271 -1.345204 -1.667988 17 6 0 -0.716775 0.692103 -0.870691 18 1 0 -0.388987 1.347268 -1.666146 19 8 0 -1.780230 -1.144447 -0.095079 20 8 0 -1.780798 1.143637 -0.093487 21 6 0 -2.578796 -0.000783 0.173659 22 1 0 -3.467595 -0.000543 -0.482100 23 1 0 -2.877212 -0.001598 1.225723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401919 1.382767 0.000000 5 H 1.087077 2.145442 3.377784 2.167298 0.000000 6 H 2.167300 3.377784 2.145437 1.087078 2.490683 7 C 2.518480 1.514630 2.559468 2.922552 3.491876 8 H 3.387212 2.155769 3.324413 3.844600 4.289341 9 H 3.005082 2.129088 3.280721 3.499761 3.866775 10 C 2.922543 2.559464 1.514629 2.518479 4.009090 11 H 3.844602 3.324418 2.155768 3.387209 4.922954 12 H 3.499736 3.280710 2.129085 3.005079 4.542022 13 H 3.385370 3.814567 1.088926 2.134911 4.268872 14 H 2.134909 1.088927 3.814573 3.385369 2.458073 15 C 3.157526 3.012515 2.301108 2.831517 3.898089 16 H 3.975456 3.701174 2.518145 3.464688 4.831924 17 C 2.831483 2.301006 3.012565 3.157527 3.427742 18 H 3.464708 2.518113 3.701240 3.975491 4.079418 19 O 3.555318 3.853480 2.932061 3.067727 4.010737 20 O 3.067692 2.931959 3.853540 3.555330 3.222901 21 C 3.694877 3.935991 3.936081 3.694907 3.831238 22 H 4.757073 4.848411 4.848510 4.757105 4.888957 23 H 3.742144 4.301192 4.301269 3.742170 3.609099 6 7 8 9 10 6 H 0.000000 7 C 4.009100 0.000000 8 H 4.922949 1.098321 0.000000 9 H 4.542054 1.098724 1.746804 0.000000 10 C 3.491876 1.557663 2.203804 2.181349 0.000000 11 H 4.289337 2.203805 2.343541 2.897240 1.098321 12 H 3.866779 2.181348 2.897247 2.279754 1.098724 13 H 2.458077 3.541364 4.211493 4.223374 2.218838 14 H 4.268869 2.218833 2.505052 2.585959 3.541363 15 C 3.427772 3.202040 3.333556 4.280441 2.845774 16 H 4.079394 3.450870 3.432950 4.500280 2.777544 17 C 3.898096 2.845703 2.805434 3.894619 3.202051 18 H 4.831958 2.777514 2.339939 3.756895 3.450907 19 O 3.222937 4.375043 4.643576 5.404930 3.946802 20 O 4.010759 3.946737 4.024982 4.898632 4.375056 21 C 3.831279 4.822315 5.004591 5.825749 4.822359 22 H 4.889002 5.638633 5.652846 6.680394 5.638684 23 H 3.609139 5.375609 5.719608 6.290759 5.375644 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 H 2.505037 2.585987 0.000000 14 H 4.211511 4.223352 4.890676 0.000000 15 C 2.805526 3.894702 2.703005 3.751209 0.000000 16 H 2.340001 3.756949 2.635578 4.484863 1.081402 17 C 3.333608 4.280444 3.751254 2.702913 1.383398 18 H 3.433018 4.500306 4.484913 2.635553 2.212277 19 O 4.025066 4.898717 3.069409 4.539924 1.392865 20 O 4.643628 5.404933 4.539988 3.069295 2.259510 21 C 5.004667 5.825799 4.312138 4.312033 2.244519 22 H 5.652936 6.680455 5.128034 5.127914 2.863170 23 H 5.719671 6.290799 4.650939 4.650846 3.089277 16 17 18 19 20 16 H 0.000000 17 C 2.212288 0.000000 18 H 2.692473 1.081404 0.000000 19 O 2.109951 2.259518 3.257675 0.000000 20 O 3.257686 1.392866 2.109943 2.288085 0.000000 21 C 3.161887 2.244522 3.161864 1.420526 1.420516 22 H 3.563240 2.863175 3.563199 2.074971 2.074958 23 H 4.046439 3.089281 4.046431 2.062521 2.062523 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093568 1.806989 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 0.813697 0.705665 1.466780 2 6 0 1.102817 1.366385 0.286985 3 6 0 1.102919 -1.366404 0.286913 4 6 0 0.813730 -0.705773 1.466734 5 1 0 0.370429 1.245249 2.299907 6 1 0 0.370479 -1.245434 2.299821 7 6 0 2.082698 0.778886 -0.707390 8 1 0 1.882721 1.171839 -1.713326 9 1 0 3.087738 1.139966 -0.449110 10 6 0 2.082760 -0.778777 -0.707425 11 1 0 1.882827 -1.171702 -1.713380 12 1 0 3.087827 -1.139788 -0.449150 13 1 0 0.964082 -2.445348 0.238272 14 1 0 0.963944 2.445328 0.238433 15 6 0 -0.755821 -0.691678 -0.889916 16 1 0 -0.450586 -1.346193 -1.694820 17 6 0 -0.755811 0.691720 -0.889859 18 1 0 -0.450633 1.346280 -1.694752 19 8 0 -1.797192 -1.144054 -0.083087 20 8 0 -1.797192 1.144030 -0.083003 21 6 0 -2.587529 -0.000016 0.207497 22 1 0 -3.494622 0.000011 -0.422714 23 1 0 -2.855898 -0.000063 1.267624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534239 0.9990440 0.9274222 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 649.1445425483 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000393 -0.000006 -0.000118 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586540 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000000584 0.000000043 -0.000001181 2 6 0.000002078 0.000000660 0.000001804 3 6 0.000000101 -0.000000393 0.000000227 4 6 -0.000000003 0.000000323 -0.000000734 5 1 0.000001057 0.000000062 -0.000000126 6 1 0.000001388 0.000000274 -0.000000051 7 6 -0.000000044 -0.000000850 -0.000001228 8 1 -0.000000935 -0.000000176 -0.000001086 9 1 -0.000000185 -0.000000156 -0.000001461 10 6 -0.000000756 0.000000324 -0.000001475 11 1 -0.000001036 0.000000224 -0.000001084 12 1 -0.000000255 -0.000000023 -0.000001671 13 1 0.000000806 -0.000000189 0.000000510 14 1 0.000000075 0.000000038 -0.000000108 15 6 -0.000004278 0.000001006 0.000000750 16 1 -0.000001778 -0.000000044 -0.000000007 17 6 -0.000005129 -0.000002270 -0.000000538 18 1 0.000000076 -0.000000262 0.000000673 19 8 0.000003631 0.000001125 -0.000000338 20 8 0.000001675 0.000003143 0.000002277 21 6 0.000003971 -0.000002408 0.000000075 22 1 -0.000000586 -0.000001010 0.000002796 23 1 0.000000711 0.000000562 0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005129 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005654 RMS 0.000000832 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00055 0.00199 0.00347 0.00545 Eigenvalues --- 0.01345 0.01443 0.01496 0.01604 0.02303 Eigenvalues --- 0.02432 0.02544 0.02814 0.03212 0.03523 Eigenvalues --- 0.03627 0.04079 0.04362 0.04648 0.05169 Eigenvalues --- 0.05191 0.05469 0.06989 0.07205 0.07497 Eigenvalues --- 0.07507 0.07957 0.08524 0.09169 0.09523 Eigenvalues --- 0.09616 0.10191 0.10659 0.10993 0.11803 Eigenvalues --- 0.11867 0.12667 0.14571 0.18602 0.18950 Eigenvalues --- 0.23134 0.25511 0.25860 0.25894 0.28657 Eigenvalues --- 0.29257 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31973 0.32761 0.33980 0.35265 0.35274 Eigenvalues --- 0.35974 0.36066 0.37345 0.38793 0.39101 Eigenvalues --- 0.41574 0.41607 0.43841 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D72 1 0.56479 0.55808 0.17584 -0.17430 -0.15370 D76 R18 D29 D1 D35 1 0.15195 -0.12326 -0.11873 0.11682 0.11258 RFO step: Lambda0=9.735131451D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34827 0.00000 0.00000 0.00003 0.00003 4.34831 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34846 0.00000 0.00000 -0.00009 -0.00009 4.34838 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63213 R22 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R23 2.68439 0.00000 0.00000 0.00001 0.00001 2.68439 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69853 0.00000 0.00000 -0.00002 -0.00002 1.69850 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64393 0.00000 0.00000 0.00001 0.00001 1.64393 A9 1.73625 0.00000 0.00000 0.00000 0.00000 1.73625 A10 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A13 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A14 1.64392 0.00000 0.00000 0.00001 0.00001 1.64393 A15 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54598 0.00000 0.00000 0.00004 0.00004 1.54603 A32 1.86836 0.00000 0.00000 0.00001 0.00001 1.86837 A33 1.78487 0.00000 0.00000 -0.00002 -0.00002 1.78485 A34 2.22091 0.00000 0.00000 -0.00001 -0.00001 2.22090 A35 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A36 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86839 A38 1.54604 0.00000 0.00000 0.00000 0.00000 1.54604 A39 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78484 A40 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90155 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A44 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.58098 0.00000 0.00000 0.00001 0.00001 -0.58097 D2 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D3 1.15234 0.00000 0.00000 0.00001 0.00001 1.15234 D4 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D5 0.09522 0.00000 0.00000 -0.00001 -0.00001 0.09520 D6 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73969 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D8 -2.89296 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D9 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89299 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.72543 0.00000 0.00000 0.00001 0.00001 2.72543 D12 -1.55809 0.00000 0.00000 0.00001 0.00001 -1.55808 D13 0.55047 0.00000 0.00000 0.00001 0.00001 0.55048 D14 -0.83041 0.00000 0.00000 0.00002 0.00002 -0.83039 D15 1.16926 0.00000 0.00000 0.00002 0.00002 1.16928 D16 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D17 0.96149 0.00000 0.00000 0.00003 0.00003 0.96152 D18 2.96116 0.00000 0.00000 0.00003 0.00003 2.96119 D19 -1.21346 0.00000 0.00000 0.00003 0.00003 -1.21343 D20 -0.99649 0.00000 0.00000 -0.00001 -0.00001 -0.99650 D21 3.03989 0.00000 0.00000 -0.00001 -0.00001 3.03988 D22 1.00148 0.00000 0.00000 -0.00001 -0.00001 1.00146 D23 1.12708 0.00000 0.00000 -0.00001 -0.00001 1.12707 D24 -1.11973 0.00000 0.00000 -0.00001 -0.00001 -1.11974 D25 3.12504 0.00000 0.00000 -0.00001 -0.00001 3.12503 D26 -3.11064 0.00000 0.00000 0.00000 0.00000 -3.11065 D27 0.92573 0.00000 0.00000 0.00000 0.00000 0.92573 D28 -1.11268 0.00000 0.00000 -0.00001 -0.00001 -1.11269 D29 0.58093 0.00000 0.00000 0.00002 0.00002 0.58095 D30 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81019 D31 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98723 D32 -0.09517 0.00000 0.00000 -0.00002 -0.00002 -0.09519 D33 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D34 1.73971 0.00000 0.00000 0.00000 0.00000 1.73970 D35 -0.55047 0.00000 0.00000 0.00000 0.00000 -0.55047 D36 -2.72543 0.00000 0.00000 0.00001 0.00001 -2.72542 D37 1.55809 0.00000 0.00000 0.00000 0.00000 1.55809 D38 3.00529 0.00000 0.00000 0.00004 0.00004 3.00533 D39 0.83034 0.00000 0.00000 0.00004 0.00004 0.83038 D40 -1.16933 0.00000 0.00000 0.00004 0.00004 -1.16929 D41 1.21340 0.00000 0.00000 0.00002 0.00002 1.21342 D42 -0.96155 0.00000 0.00000 0.00002 0.00002 -0.96153 D43 -2.96122 0.00000 0.00000 0.00002 0.00002 -2.96120 D44 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03986 D45 0.99652 0.00000 0.00000 0.00000 0.00000 0.99652 D46 -1.00145 0.00000 0.00000 0.00001 0.00001 -1.00144 D47 1.11975 0.00000 0.00000 0.00000 0.00000 1.11976 D48 -1.12705 0.00000 0.00000 0.00000 0.00000 -1.12705 D49 -3.12501 0.00000 0.00000 0.00000 0.00000 -3.12501 D50 -0.92571 0.00000 0.00000 0.00000 0.00000 -0.92571 D51 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D52 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.16733 0.00000 0.00000 -0.00002 -0.00002 2.16732 D55 -2.09731 0.00000 0.00000 -0.00001 -0.00001 -2.09732 D56 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D57 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.01856 0.00000 0.00000 -0.00001 -0.00001 2.01855 D59 2.09733 0.00000 0.00000 -0.00001 -0.00001 2.09731 D60 -2.01854 0.00000 0.00000 -0.00002 -0.00002 -2.01855 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 1.77284 0.00000 0.00000 -0.00001 -0.00001 1.77283 D64 -1.91799 0.00000 0.00000 0.00002 0.00002 -1.91797 D65 -1.77277 0.00000 0.00000 -0.00006 -0.00006 -1.77283 D66 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D67 2.59245 0.00000 0.00000 -0.00004 -0.00004 2.59240 D68 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D69 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59240 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 2.16072 0.00000 0.00000 -0.00003 -0.00003 2.16069 D72 -2.47173 0.00000 0.00000 0.00001 0.00001 -2.47172 D73 0.18724 0.00000 0.00000 -0.00003 -0.00003 0.18721 D74 -2.16074 0.00000 0.00000 0.00005 0.00005 -2.16069 D75 -0.18722 0.00000 0.00000 0.00003 0.00003 -0.18720 D76 2.47165 0.00000 0.00000 0.00005 0.00005 2.47171 D77 -0.30155 0.00000 0.00000 0.00005 0.00005 -0.30150 D78 1.78313 0.00000 0.00000 0.00006 0.00006 1.78319 D79 -2.37615 0.00000 0.00000 0.00005 0.00005 -2.37609 D80 0.30154 0.00000 0.00000 -0.00005 -0.00005 0.30149 D81 -1.78314 0.00000 0.00000 -0.00005 -0.00005 -1.78319 D82 2.37613 0.00000 0.00000 -0.00004 -0.00004 2.37609 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.337034D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6687 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3184 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9483 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1901 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4798 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.669 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0012 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3158 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9488 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1894 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4797 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5414 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1649 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0581 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8253 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3237 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9629 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1841 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8256 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1649 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0579 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.184 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3236 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5784 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0491 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2655 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2487 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4623 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9512 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0515 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5818 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2649 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2474 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9506 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4613 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8366 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8373 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2916 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8904 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5608 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8901 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5617 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5841 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2878 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1562 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.024 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0115 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4555 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6768 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7542 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7568 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1554 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.272 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5399 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5789 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9938 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1944 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0893 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.662 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5262 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0947 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1727 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3803 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5769 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.1557 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0519 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2268 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0406 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7518 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2851 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0128 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.155 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4529 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0242 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.6779 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5398 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1556 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2719 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1906 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5748 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9977 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5227 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.093 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6655 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1714 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0962 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3788 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1572 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5751 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0502 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0394 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2283 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7532 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.179 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1668 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1777 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0007 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.655 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.1679 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6536 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0006 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0008 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5763 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8927 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.572 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0052 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5362 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.891 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5318 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0008 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.8003 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6195 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7283 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8012 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7271 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.6152 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2775 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1655 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1433 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2771 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1661 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 136.1423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785057 0.704837 1.529649 2 6 0 1.107457 1.366408 0.358991 3 6 0 1.108238 -1.366380 0.357121 4 6 0 0.785441 -0.706601 1.528674 5 1 0 0.318137 1.243764 2.350185 6 1 0 0.318805 -1.246918 2.348458 7 6 0 2.115373 0.779795 -0.607495 8 1 0 1.943994 1.173373 -1.618452 9 1 0 3.112570 1.140933 -0.320492 10 6 0 2.115821 -0.777867 -0.608555 11 1 0 1.944682 -1.170167 -1.620049 12 1 0 3.113224 -1.138820 -0.322031 13 1 0 0.971108 -2.445323 0.303839 14 1 0 0.969755 2.445352 0.307220 15 6 0 -0.716441 -0.691295 -0.871661 16 1 0 -0.388271 -1.345204 -1.667988 17 6 0 -0.716775 0.692103 -0.870691 18 1 0 -0.388987 1.347268 -1.666146 19 8 0 -1.780230 -1.144447 -0.095079 20 8 0 -1.780798 1.143637 -0.093487 21 6 0 -2.578796 -0.000783 0.173659 22 1 0 -3.467595 -0.000543 -0.482100 23 1 0 -2.877212 -0.001598 1.225723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401919 1.382767 0.000000 5 H 1.087077 2.145442 3.377784 2.167298 0.000000 6 H 2.167300 3.377784 2.145437 1.087078 2.490683 7 C 2.518480 1.514630 2.559468 2.922552 3.491876 8 H 3.387212 2.155769 3.324413 3.844600 4.289341 9 H 3.005082 2.129088 3.280721 3.499761 3.866775 10 C 2.922543 2.559464 1.514629 2.518479 4.009090 11 H 3.844602 3.324418 2.155768 3.387209 4.922954 12 H 3.499736 3.280710 2.129085 3.005079 4.542022 13 H 3.385370 3.814567 1.088926 2.134911 4.268872 14 H 2.134909 1.088927 3.814573 3.385369 2.458073 15 C 3.157526 3.012515 2.301108 2.831517 3.898089 16 H 3.975456 3.701174 2.518145 3.464688 4.831924 17 C 2.831483 2.301006 3.012565 3.157527 3.427742 18 H 3.464708 2.518113 3.701240 3.975491 4.079418 19 O 3.555318 3.853480 2.932061 3.067727 4.010737 20 O 3.067692 2.931959 3.853540 3.555330 3.222901 21 C 3.694877 3.935991 3.936081 3.694907 3.831238 22 H 4.757073 4.848411 4.848510 4.757105 4.888957 23 H 3.742144 4.301192 4.301269 3.742170 3.609099 6 7 8 9 10 6 H 0.000000 7 C 4.009100 0.000000 8 H 4.922949 1.098321 0.000000 9 H 4.542054 1.098724 1.746804 0.000000 10 C 3.491876 1.557663 2.203804 2.181349 0.000000 11 H 4.289337 2.203805 2.343541 2.897240 1.098321 12 H 3.866779 2.181348 2.897247 2.279754 1.098724 13 H 2.458077 3.541364 4.211493 4.223374 2.218838 14 H 4.268869 2.218833 2.505052 2.585959 3.541363 15 C 3.427772 3.202040 3.333556 4.280441 2.845774 16 H 4.079394 3.450870 3.432950 4.500280 2.777544 17 C 3.898096 2.845703 2.805434 3.894619 3.202051 18 H 4.831958 2.777514 2.339939 3.756895 3.450907 19 O 3.222937 4.375043 4.643576 5.404930 3.946802 20 O 4.010759 3.946737 4.024982 4.898632 4.375056 21 C 3.831279 4.822315 5.004591 5.825749 4.822359 22 H 4.889002 5.638633 5.652846 6.680394 5.638684 23 H 3.609139 5.375609 5.719608 6.290759 5.375644 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 H 2.505037 2.585987 0.000000 14 H 4.211511 4.223352 4.890676 0.000000 15 C 2.805526 3.894702 2.703005 3.751209 0.000000 16 H 2.340001 3.756949 2.635578 4.484863 1.081402 17 C 3.333608 4.280444 3.751254 2.702913 1.383398 18 H 3.433018 4.500306 4.484913 2.635553 2.212277 19 O 4.025066 4.898717 3.069409 4.539924 1.392865 20 O 4.643628 5.404933 4.539988 3.069295 2.259510 21 C 5.004667 5.825799 4.312138 4.312033 2.244519 22 H 5.652936 6.680455 5.128034 5.127914 2.863170 23 H 5.719671 6.290799 4.650939 4.650846 3.089277 16 17 18 19 20 16 H 0.000000 17 C 2.212288 0.000000 18 H 2.692473 1.081404 0.000000 19 O 2.109951 2.259518 3.257675 0.000000 20 O 3.257686 1.392866 2.109943 2.288085 0.000000 21 C 3.161887 2.244522 3.161864 1.420526 1.420516 22 H 3.563240 2.863175 3.563199 2.074971 2.074958 23 H 4.046439 3.089281 4.046431 2.062521 2.062523 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093568 1.806989 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 0.813697 0.705665 1.466780 2 6 0 1.102817 1.366385 0.286985 3 6 0 1.102919 -1.366404 0.286913 4 6 0 0.813730 -0.705773 1.466734 5 1 0 0.370429 1.245249 2.299907 6 1 0 0.370479 -1.245434 2.299821 7 6 0 2.082698 0.778886 -0.707390 8 1 0 1.882721 1.171839 -1.713326 9 1 0 3.087738 1.139966 -0.449110 10 6 0 2.082760 -0.778777 -0.707425 11 1 0 1.882827 -1.171702 -1.713380 12 1 0 3.087827 -1.139788 -0.449150 13 1 0 0.964082 -2.445348 0.238272 14 1 0 0.963944 2.445328 0.238433 15 6 0 -0.755821 -0.691678 -0.889916 16 1 0 -0.450586 -1.346193 -1.694820 17 6 0 -0.755811 0.691720 -0.889859 18 1 0 -0.450633 1.346280 -1.694752 19 8 0 -1.797192 -1.144054 -0.083087 20 8 0 -1.797192 1.144030 -0.083003 21 6 0 -2.587529 -0.000016 0.207497 22 1 0 -3.494622 0.000011 -0.422714 23 1 0 -2.855898 -0.000063 1.267624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534239 0.9990440 0.9274222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00090 -0.00037 0.00056 0.00021 0.00042 7 3PX -0.00008 0.00005 -0.00004 -0.00015 -0.00041 8 3PY -0.00027 0.00011 0.00012 -0.00018 -0.00110 9 3PZ -0.00028 0.00018 -0.00013 -0.00010 0.00054 10 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ -0.00001 0.00002 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00007 -0.00012 0.00008 -0.00040 -0.00093 18 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00068 0.00078 -0.00054 0.00143 0.00418 22 3PX 0.00000 0.00015 0.00018 -0.00077 -0.00116 23 3PY 0.00030 -0.00030 0.00038 -0.00028 -0.00133 24 3PZ 0.00006 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 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0.00014 47 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 48 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 51 3S -0.00095 0.00018 0.00056 0.00021 -0.00042 52 3PX 0.00010 0.00000 -0.00004 -0.00015 0.00041 53 3PY -0.00028 0.00005 -0.00012 0.00018 -0.00110 54 3PZ 0.00033 -0.00001 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 58 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 59 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 62 2S 0.00005 -0.00004 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 64 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 66 2S -0.00009 0.00010 -0.00005 -0.00009 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0.04427 -0.00138 189 2S 0.02207 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00714 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04312 0.11188 0.15547 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72574 20 2PZ 0.69718 21 3S 0.58679 22 3PX 0.33971 23 3PY 0.24543 24 3PZ 0.24617 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33972 38 3PY 0.24542 39 3PZ 0.24617 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99218 66 2S 0.68146 67 2PX 0.70886 68 2PY 0.68425 69 2PZ 0.71024 70 3S 0.58576 71 3PX 0.31162 72 3PY 0.27243 73 3PZ 0.30475 74 4XX 0.00442 75 4YY -0.00230 76 4ZZ 0.00462 77 4XY 0.00713 78 4XZ 0.00536 79 4YZ 0.00752 80 8 H 1S 0.53342 81 2S 0.33924 82 9 H 1S 0.52925 83 2S 0.32172 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70886 87 2PY 0.68425 88 2PZ 0.71024 89 3S 0.58577 90 3PX 0.31163 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00752 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53316 104 2S 0.34211 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64391 112 3S 0.48906 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64391 129 3S 0.48907 130 3PX 0.27373 131 3PY 0.17607 132 3PZ 0.24779 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90461 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01131 147 3PX 0.48632 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90461 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01131 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60067 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67631 174 2PY 0.53364 175 2PZ 0.77483 176 3S 0.44898 177 3PX 0.18879 178 3PY 0.10122 179 3PZ 0.28846 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863747 0.567563 -0.040453 0.513833 0.366954 -0.050070 2 C 0.567563 4.996748 -0.023077 -0.040451 -0.049076 0.005863 3 C -0.040453 -0.023077 4.996738 0.567571 0.005863 -0.049076 4 C 0.513833 -0.040451 0.567571 4.863726 -0.050069 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050069 0.612032 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366954 -0.007056 0.612033 7 C -0.024796 0.371237 -0.035091 -0.030117 0.005622 -0.000116 8 H 0.003490 -0.037710 0.001629 0.000899 -0.000185 0.000016 9 H -0.005806 -0.034289 0.002205 0.001827 -0.000064 -0.000002 10 C -0.030117 -0.035091 0.371241 -0.024797 -0.000116 0.005622 11 H 0.000899 0.001629 -0.037707 0.003489 0.000016 -0.000185 12 H 0.001827 0.002205 -0.034291 -0.005806 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 14 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027139 -0.005098 0.108666 -0.014273 0.000247 0.000047 16 H 0.001155 0.001566 -0.025384 -0.000242 0.000012 -0.000105 17 C -0.014280 0.108677 -0.005095 -0.027135 0.000046 0.000247 18 H -0.000241 -0.025387 0.001566 0.001155 -0.000105 0.000012 19 O 0.002495 -0.000063 -0.020439 0.001625 -0.000013 0.000455 20 O 0.001625 -0.020444 -0.000063 0.002494 0.000455 -0.000013 21 C 0.002093 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.024796 0.003490 -0.005806 -0.030117 0.000899 0.001827 2 C 0.371237 -0.037710 -0.034289 -0.035091 0.001629 0.002205 3 C -0.035091 0.001629 0.002205 0.371241 -0.037707 -0.034291 4 C -0.030117 0.000899 0.001827 -0.024797 0.003489 -0.005806 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075089 0.356910 0.368641 0.329146 -0.028744 -0.035154 8 H 0.356910 0.625248 -0.043449 -0.028744 -0.011487 0.004711 9 H 0.368641 -0.043449 0.601472 -0.035153 0.004711 -0.010679 10 C 0.329146 -0.028744 -0.035153 5.075079 0.356911 0.368643 11 H -0.028744 -0.011487 0.004711 0.356911 0.625244 -0.043450 12 H -0.035154 0.004711 -0.010679 0.368643 -0.043450 0.601471 13 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001212 -0.000542 14 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 15 C -0.008677 0.000464 0.000388 -0.016326 -0.005288 0.002106 16 H 0.000177 -0.000511 0.000014 -0.002066 0.007912 -0.000275 17 C -0.016334 -0.005289 0.002107 -0.008676 0.000464 0.000388 18 H -0.002066 0.007913 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038390 -0.027139 0.001155 -0.014280 -0.000241 2 C 0.000197 0.361728 -0.005098 0.001566 0.108677 -0.025387 3 C 0.361728 0.000197 0.108666 -0.025384 -0.005095 0.001566 4 C -0.038390 0.007059 -0.014273 -0.000242 -0.027135 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000047 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008677 0.000177 -0.016334 -0.002066 8 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 9 H -0.000109 -0.000542 0.000388 0.000014 0.002107 -0.000275 10 C -0.053192 0.005215 -0.016326 -0.002066 -0.008676 0.000177 11 H -0.001212 -0.000165 -0.005288 0.007912 0.000464 -0.000511 12 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610154 -0.000003 -0.008924 0.000007 0.000944 -0.000045 14 H -0.000003 0.610155 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008924 0.000944 4.925820 0.363412 0.511388 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566948 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511388 -0.045551 4.925834 0.363410 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363410 0.566955 19 O 0.000694 -0.000014 0.232653 -0.034866 -0.040898 0.002095 20 O -0.000014 0.000694 -0.040899 0.002095 0.232649 -0.034866 21 C -0.000074 -0.000074 -0.062513 0.005511 -0.062516 0.005511 22 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000722 23 H 0.000003 0.000003 0.005086 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C 0.002495 0.001625 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020444 0.001062 -0.000104 0.000223 3 C -0.020439 -0.000063 0.001062 -0.000104 0.000223 4 C 0.001625 0.002494 0.002093 0.000173 -0.000027 5 H -0.000013 0.000455 0.000109 0.000002 0.000088 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000172 0.000367 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000694 -0.000074 0.000000 0.000003 15 C 0.232653 -0.040899 -0.062513 0.005053 0.005086 16 H -0.034866 0.002095 0.005511 0.000721 -0.000316 17 C -0.040898 0.232649 -0.062516 0.005053 0.005086 18 H 0.002095 -0.034866 0.005511 0.000722 -0.000316 19 O 8.198867 -0.046019 0.265668 -0.050473 -0.034078 20 O -0.046019 8.198873 0.265674 -0.050475 -0.034079 21 C 0.265668 0.265674 4.653402 0.344922 0.370048 22 H -0.050473 -0.050475 0.344922 0.685961 -0.067643 23 H -0.034078 -0.034079 0.370048 -0.067643 0.603063 Mulliken charges: 1 1 C -0.101593 2 C -0.147908 3 C -0.147908 4 C -0.101591 5 H 0.123299 6 H 0.123300 7 C -0.278293 8 H 0.127345 9 H 0.149027 10 C -0.278299 11 H 0.127346 12 H 0.149029 13 H 0.124725 14 H 0.124726 15 C 0.078414 16 H 0.160070 17 C 0.078406 18 H 0.160069 19 O -0.478339 20 O -0.478340 21 C 0.207924 22 H 0.126011 23 H 0.152581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023182 3 C -0.023183 4 C 0.021708 7 C -0.001921 10 C -0.001924 15 C 0.238484 17 C 0.238475 19 O -0.478339 20 O -0.478340 21 C 0.486517 Electronic spatial extent (au): = 1485.1756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8240 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= 0.0000 XZ= -2.8240 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7713 YYY= 0.0001 ZZZ= -0.9024 XYY= 4.0794 XXY= -0.0001 XXZ= 0.4495 XZZ= -11.0203 YZZ= -0.0004 YYZ= -2.8065 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9072 YYYY= -453.5184 ZZZZ= -374.8201 XXXY= 0.0014 XXXZ= -18.8615 YYYX= -0.0006 YYYZ= 0.0001 ZZZX= -10.3954 ZZZY= 0.0005 XXYY= -281.2243 XXZZ= -255.2289 YYZZ= -134.5007 XXYZ= -0.0005 YYXZ= -1.1862 ZZXY= -0.0001 N-N= 6.491445425483D+02 E-N=-2.463396845239D+03 KE= 4.958692675222D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026219 2 O -19.168144 29.026400 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891300 9 O -10.184983 15.885115 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290465 13 O -1.006403 2.783782 14 O -0.830584 1.393774 15 O -0.761098 1.732923 16 O -0.735993 1.473514 17 O -0.729960 1.511908 18 O -0.641461 1.871422 19 O -0.607849 1.696124 20 O -0.606735 1.505757 21 O -0.585296 1.405903 22 O -0.528808 1.344196 23 O -0.500669 1.235665 24 O -0.494694 0.988525 25 O -0.470844 1.372459 26 O -0.453094 1.129697 27 O -0.451443 1.558059 28 O -0.439882 1.455832 29 O -0.408474 1.373779 30 O -0.397520 1.222880 31 O -0.388483 1.335147 32 O -0.379529 1.738149 33 O -0.362683 1.577395 34 O -0.351210 2.030176 35 O -0.345826 1.372122 36 O -0.328496 2.080086 37 O -0.322522 1.474824 38 O -0.317249 1.376129 39 O -0.274650 1.485707 40 O -0.196483 1.364435 41 O -0.190518 1.731260 42 V -0.004621 1.485920 43 V 0.015431 1.609511 44 V 0.081001 0.915251 45 V 0.109307 1.687702 46 V 0.112675 1.183795 47 V 0.119654 0.934091 48 V 0.130576 1.027775 49 V 0.133832 1.168501 50 V 0.145666 1.769731 51 V 0.154505 1.476327 52 V 0.169647 1.340525 53 V 0.171650 1.166089 54 V 0.175192 1.480582 55 V 0.180018 1.673880 56 V 0.197235 1.280013 57 V 0.202998 1.210220 58 V 0.212512 2.247428 59 V 0.242897 1.377331 60 V 0.243184 1.426406 61 V 0.247893 1.298390 62 V 0.305768 1.659869 63 V 0.317431 1.461577 64 V 0.328668 1.784481 65 V 0.375846 2.420479 66 V 0.435524 1.974852 67 V 0.470781 1.836070 68 V 0.482679 1.849502 69 V 0.487321 1.723728 70 V 0.505736 1.943663 71 V 0.530410 2.088828 72 V 0.534101 2.109012 73 V 0.546823 2.682771 74 V 0.570173 2.010571 75 V 0.573646 2.105195 76 V 0.582495 1.892937 77 V 0.582919 2.333112 78 V 0.605968 2.037503 79 V 0.626451 1.941507 80 V 0.646685 2.544740 81 V 0.651716 2.585727 82 V 0.680281 2.396448 83 V 0.691771 2.207418 84 V 0.725479 2.419988 85 V 0.738151 2.502927 86 V 0.747089 2.102213 87 V 0.763055 2.595430 88 V 0.804861 2.689979 89 V 0.813018 2.493252 90 V 0.824740 2.636298 91 V 0.835674 2.550307 92 V 0.847819 2.543890 93 V 0.849115 2.717505 94 V 0.859121 2.467534 95 V 0.866605 2.758917 96 V 0.882305 2.477179 97 V 0.888053 2.763379 98 V 0.891083 2.716586 99 V 0.897253 2.421009 100 V 0.904020 2.640365 101 V 0.919496 2.645901 102 V 0.950556 2.581724 103 V 0.962273 2.723153 104 V 0.973371 2.502577 105 V 0.985603 2.702040 106 V 1.011347 2.626735 107 V 1.053430 2.444097 108 V 1.076124 2.863409 109 V 1.120417 2.670316 110 V 1.129676 2.448726 111 V 1.140315 2.491350 112 V 1.148111 2.912391 113 V 1.199607 2.731565 114 V 1.202987 2.410034 115 V 1.251521 2.443007 116 V 1.289958 2.614685 117 V 1.314317 3.088164 118 V 1.329325 2.513734 119 V 1.399915 2.550931 120 V 1.415033 2.593776 121 V 1.441394 2.613825 122 V 1.462970 2.614744 123 V 1.486725 2.665709 124 V 1.533135 2.751262 125 V 1.563877 2.815492 126 V 1.584154 2.784699 127 V 1.628993 2.826457 128 V 1.644031 2.794678 129 V 1.679838 2.875058 130 V 1.732436 2.883908 131 V 1.746849 2.873360 132 V 1.759797 3.108717 133 V 1.792165 3.008144 134 V 1.857993 3.081150 135 V 1.870886 3.167637 136 V 1.893823 3.375185 137 V 1.898631 3.265999 138 V 1.944166 3.272829 139 V 1.961287 3.454039 140 V 1.963136 3.439988 141 V 1.988868 3.731236 142 V 2.013170 3.677543 143 V 2.015462 3.676404 144 V 2.023234 3.500473 145 V 2.059267 3.569043 146 V 2.077817 3.498420 147 V 2.098794 3.469687 148 V 2.113558 3.535473 149 V 2.181214 3.674483 150 V 2.183707 3.631522 151 V 2.237847 3.551357 152 V 2.261893 3.625843 153 V 2.278240 3.580981 154 V 2.279623 3.533970 155 V 2.316280 3.724485 156 V 2.318616 3.591503 157 V 2.372396 3.754115 158 V 2.414592 3.847206 159 V 2.448607 3.809404 160 V 2.459890 3.794916 161 V 2.464061 3.874388 162 V 2.482323 3.840149 163 V 2.510884 4.035257 164 V 2.550401 3.953436 165 V 2.590766 4.382817 166 V 2.633654 4.414824 167 V 2.648744 4.252934 168 V 2.674128 4.230536 169 V 2.691908 4.389544 170 V 2.701515 4.314802 171 V 2.754765 4.306862 172 V 2.767578 4.287569 173 V 2.803452 4.638543 174 V 2.888688 4.501866 175 V 2.896755 4.660094 176 V 2.943394 4.756899 177 V 3.132754 4.935495 178 V 3.137584 4.878436 179 V 4.011863 10.923826 180 V 4.124320 10.774142 181 V 4.127729 10.127348 182 V 4.223115 10.317895 183 V 4.288366 10.231843 184 V 4.360762 10.435624 185 V 4.379902 10.329688 186 V 4.448622 10.394586 187 V 4.509002 10.502716 188 V 4.603253 10.567468 189 V 4.870949 11.529639 Total kinetic energy from orbitals= 4.958692675222D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RB3LYP|6-31G(d)|C9H12O2|EM2815|12-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.7850573753,0.7048368869,1.5296493392|C,1.1074572635,1.3664078384 ,0.3589913786|C,1.1082379522,-1.3663804273,0.3571205965|C,0.7854410412 ,-0.7066010044,1.5286738812|H,0.3181367814,1.2437644833,2.3501853243|H ,0.3188052651,-1.2469182715,2.3484584629|C,2.1153729839,0.7797954121,- 0.6074945554|H,1.9439941207,1.173372718,-1.6184519803|H,3.1125702469,1 .1409334603,-0.3204916544|C,2.1158211746,-0.7778669318,-0.6085545397|H ,1.9446817025,-1.1701672607,-1.6200485833|H,3.1132241419,-1.1388195379 ,-0.3220314231|H,0.9711076164,-2.4453230244,0.3038389248|H,0.969755100 8,2.4453516604,0.3072203004|C,-0.7164408786,-0.6912947221,-0.871660596 5|H,-0.3882713601,-1.3452040895,-1.6679878245|C,-0.7167750834,0.692102 9359,-0.8706906992|H,-0.3889870678,1.3472678247,-1.6661455613|O,-1.780 2295646,-1.1444467826,-0.0950789854|O,-1.7807984322,1.1436374515,-0.09 34869618|C,-2.5787960159,-0.0007830604,0.1736588433|H,-3.4675950351,-0 .0005430031,-0.482099655|H,-2.8772123288,-0.0015975558,1.2257229687||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.294e-009|RMSF =1.486e-006|Dipole=0.0623607,0.0003034,-0.4249146|Quadrupole=0.4504132 ,-1.7112016,1.2607883,0.0019415,-2.1260674,-0.0026086|PG=C01 [X(C9H12O 2)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 1 hours 35 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:39:43 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7850573753,0.7048368869,1.5296493392 C,0,1.1074572635,1.3664078384,0.3589913786 C,0,1.1082379522,-1.3663804273,0.3571205965 C,0,0.7854410412,-0.7066010044,1.5286738812 H,0,0.3181367814,1.2437644833,2.3501853243 H,0,0.3188052651,-1.2469182715,2.3484584629 C,0,2.1153729839,0.7797954121,-0.6074945554 H,0,1.9439941207,1.173372718,-1.6184519803 H,0,3.1125702469,1.1409334603,-0.3204916544 C,0,2.1158211746,-0.7778669318,-0.6085545397 H,0,1.9446817025,-1.1701672607,-1.6200485833 H,0,3.1132241419,-1.1388195379,-0.3220314231 H,0,0.9711076164,-2.4453230244,0.3038389248 H,0,0.9697551008,2.4453516604,0.3072203004 C,0,-0.7164408786,-0.6912947221,-0.8716605965 H,0,-0.3882713601,-1.3452040895,-1.6679878245 C,0,-0.7167750834,0.6921029359,-0.8706906992 H,0,-0.3889870678,1.3472678247,-1.6661455613 O,0,-1.7802295646,-1.1444467826,-0.0950789854 O,0,-1.7807984322,1.1436374515,-0.0934869618 C,0,-2.5787960159,-0.0007830604,0.1736588433 H,0,-3.4675950351,-0.0005430031,-0.482099655 H,0,-2.8772123288,-0.0015975558,1.2257229687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.131 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7619 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6687 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.0006 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3184 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9483 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.1901 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.4798 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.669 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.0012 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3158 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9488 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.1894 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.4797 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5414 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1649 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0581 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8253 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3237 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9629 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1841 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8256 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.1649 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.0579 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9629 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.184 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3236 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5784 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0491 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 102.2655 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2487 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4623 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.9512 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0515 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5818 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 102.2649 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2474 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.9506 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 116.4613 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8366 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 105.8373 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2916 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8904 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5608 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8901 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5617 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5841 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.2878 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1562 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.024 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 161.0115 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4555 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.6768 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0019 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.7542 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.7568 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0006 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.1554 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.272 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.5399 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5789 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.9938 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.1944 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.0893 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.662 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.5262 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0947 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.1727 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.3803 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5769 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.1557 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0519 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2268 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.0406 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -63.7518 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.2851 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -161.0128 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.155 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.4529 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.0242 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.6779 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.5398 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.1556 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.2719 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.1906 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.5748 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9977 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.5227 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.093 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.6655 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.1714 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0962 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.3788 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.1572 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5751 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0502 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.0394 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2283 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 63.7532 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0005 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.179 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.1668 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.1777 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0007 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 115.655 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.1679 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -115.6536 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0006 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0008 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 101.5763 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -109.8927 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -101.572 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0052 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 148.5362 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 109.891 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -148.5318 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0008 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 123.8003 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -141.6195 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 10.7283 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -123.8012 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -10.7271 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 141.6152 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -17.2775 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 102.1655 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -136.1433 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 17.2771 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -102.1661 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 136.1423 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785057 0.704837 1.529649 2 6 0 1.107457 1.366408 0.358991 3 6 0 1.108238 -1.366380 0.357121 4 6 0 0.785441 -0.706601 1.528674 5 1 0 0.318137 1.243764 2.350185 6 1 0 0.318805 -1.246918 2.348458 7 6 0 2.115373 0.779795 -0.607495 8 1 0 1.943994 1.173373 -1.618452 9 1 0 3.112570 1.140933 -0.320492 10 6 0 2.115821 -0.777867 -0.608555 11 1 0 1.944682 -1.170167 -1.620049 12 1 0 3.113224 -1.138820 -0.322031 13 1 0 0.971108 -2.445323 0.303839 14 1 0 0.969755 2.445352 0.307220 15 6 0 -0.716441 -0.691295 -0.871661 16 1 0 -0.388271 -1.345204 -1.667988 17 6 0 -0.716775 0.692103 -0.870691 18 1 0 -0.388987 1.347268 -1.666146 19 8 0 -1.780230 -1.144447 -0.095079 20 8 0 -1.780798 1.143637 -0.093487 21 6 0 -2.578796 -0.000783 0.173659 22 1 0 -3.467595 -0.000543 -0.482100 23 1 0 -2.877212 -0.001598 1.225723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401919 1.382767 0.000000 5 H 1.087077 2.145442 3.377784 2.167298 0.000000 6 H 2.167300 3.377784 2.145437 1.087078 2.490683 7 C 2.518480 1.514630 2.559468 2.922552 3.491876 8 H 3.387212 2.155769 3.324413 3.844600 4.289341 9 H 3.005082 2.129088 3.280721 3.499761 3.866775 10 C 2.922543 2.559464 1.514629 2.518479 4.009090 11 H 3.844602 3.324418 2.155768 3.387209 4.922954 12 H 3.499736 3.280710 2.129085 3.005079 4.542022 13 H 3.385370 3.814567 1.088926 2.134911 4.268872 14 H 2.134909 1.088927 3.814573 3.385369 2.458073 15 C 3.157526 3.012515 2.301108 2.831517 3.898089 16 H 3.975456 3.701174 2.518145 3.464688 4.831924 17 C 2.831483 2.301006 3.012565 3.157527 3.427742 18 H 3.464708 2.518113 3.701240 3.975491 4.079418 19 O 3.555318 3.853480 2.932061 3.067727 4.010737 20 O 3.067692 2.931959 3.853540 3.555330 3.222901 21 C 3.694877 3.935991 3.936081 3.694907 3.831238 22 H 4.757073 4.848411 4.848510 4.757105 4.888957 23 H 3.742144 4.301192 4.301269 3.742170 3.609099 6 7 8 9 10 6 H 0.000000 7 C 4.009100 0.000000 8 H 4.922949 1.098321 0.000000 9 H 4.542054 1.098724 1.746804 0.000000 10 C 3.491876 1.557663 2.203804 2.181349 0.000000 11 H 4.289337 2.203805 2.343541 2.897240 1.098321 12 H 3.866779 2.181348 2.897247 2.279754 1.098724 13 H 2.458077 3.541364 4.211493 4.223374 2.218838 14 H 4.268869 2.218833 2.505052 2.585959 3.541363 15 C 3.427772 3.202040 3.333556 4.280441 2.845774 16 H 4.079394 3.450870 3.432950 4.500280 2.777544 17 C 3.898096 2.845703 2.805434 3.894619 3.202051 18 H 4.831958 2.777514 2.339939 3.756895 3.450907 19 O 3.222937 4.375043 4.643576 5.404930 3.946802 20 O 4.010759 3.946737 4.024982 4.898632 4.375056 21 C 3.831279 4.822315 5.004591 5.825749 4.822359 22 H 4.889002 5.638633 5.652846 6.680394 5.638684 23 H 3.609139 5.375609 5.719608 6.290759 5.375644 11 12 13 14 15 11 H 0.000000 12 H 1.746804 0.000000 13 H 2.505037 2.585987 0.000000 14 H 4.211511 4.223352 4.890676 0.000000 15 C 2.805526 3.894702 2.703005 3.751209 0.000000 16 H 2.340001 3.756949 2.635578 4.484863 1.081402 17 C 3.333608 4.280444 3.751254 2.702913 1.383398 18 H 3.433018 4.500306 4.484913 2.635553 2.212277 19 O 4.025066 4.898717 3.069409 4.539924 1.392865 20 O 4.643628 5.404933 4.539988 3.069295 2.259510 21 C 5.004667 5.825799 4.312138 4.312033 2.244519 22 H 5.652936 6.680455 5.128034 5.127914 2.863170 23 H 5.719671 6.290799 4.650939 4.650846 3.089277 16 17 18 19 20 16 H 0.000000 17 C 2.212288 0.000000 18 H 2.692473 1.081404 0.000000 19 O 2.109951 2.259518 3.257675 0.000000 20 O 3.257686 1.392866 2.109943 2.288085 0.000000 21 C 3.161887 2.244522 3.161864 1.420526 1.420516 22 H 3.563240 2.863175 3.563199 2.074971 2.074958 23 H 4.046439 3.089281 4.046431 2.062521 2.062523 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093568 1.806989 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 0.813697 0.705665 1.466780 2 6 0 1.102817 1.366385 0.286985 3 6 0 1.102919 -1.366404 0.286913 4 6 0 0.813730 -0.705773 1.466734 5 1 0 0.370429 1.245249 2.299907 6 1 0 0.370479 -1.245434 2.299821 7 6 0 2.082698 0.778886 -0.707390 8 1 0 1.882721 1.171839 -1.713326 9 1 0 3.087738 1.139966 -0.449110 10 6 0 2.082760 -0.778777 -0.707425 11 1 0 1.882827 -1.171702 -1.713380 12 1 0 3.087827 -1.139788 -0.449150 13 1 0 0.964082 -2.445348 0.238272 14 1 0 0.963944 2.445328 0.238433 15 6 0 -0.755821 -0.691678 -0.889916 16 1 0 -0.450586 -1.346193 -1.694820 17 6 0 -0.755811 0.691720 -0.889859 18 1 0 -0.450633 1.346280 -1.694752 19 8 0 -1.797192 -1.144054 -0.083087 20 8 0 -1.797192 1.144030 -0.083003 21 6 0 -2.587529 -0.000016 0.207497 22 1 0 -3.494622 0.000011 -0.422714 23 1 0 -2.855898 -0.000063 1.267624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534239 0.9990440 0.9274222 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537664211718 1.333514324927 2.771812908547 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537664211718 1.333514324927 2.771812908547 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537664211718 1.333514324927 2.771812908547 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537664211718 1.333514324927 2.771812908547 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084021887149 2.582092571319 0.542322310525 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.084021887149 2.582092571319 0.542322310525 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.084021887149 2.582092571319 0.542322310525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084021887149 2.582092571319 0.542322310525 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084215643447 -2.582130245294 0.542186481237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.084215643447 -2.582130245294 0.542186481237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.084215643447 -2.582130245294 0.542186481237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084215643447 -2.582130245294 0.542186481237 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537726865151 -1.333717476549 2.771726368155 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.537726865151 -1.333717476549 2.771726368155 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.537726865151 -1.333717476549 2.771726368155 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537726865151 -1.333717476549 2.771726368155 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.700010142831 2.353180321166 4.346194291140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.700010142831 2.353180321166 4.346194291140 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.700104257096 -2.353529266375 4.346031597256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.700104257096 -2.353529266375 4.346031597256 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.935728677242 1.471880529002 -1.336773975930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.935728677242 1.471880529002 -1.336773975930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.935728677242 1.471880529002 -1.336773975930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.935728677242 1.471880529002 -1.336773975930 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.557826355405 2.214454161204 -3.237716093011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.557826355405 2.214454161204 -3.237716093011 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.834979679925 2.154223716409 -0.848695569229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.834979679925 2.154223716409 -0.848695569229 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.935845512986 -1.471675508775 -1.336839587764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.935845512986 -1.471675508775 -1.336839587764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.935845512986 -1.471675508775 -1.336839587764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.935845512986 -1.471675508775 -1.336839587764 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.558027102407 -2.214195792571 -3.237818980402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.558027102407 -2.214195792571 -3.237818980402 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.835147400611 -2.153886256683 -0.848769581789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.835147400611 -2.153886256683 -0.848769581789 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.821851540917 -4.621038032356 0.450269063762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.821851540917 -4.621038032356 0.450269063762 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.821590881608 4.621000280575 0.450572785936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.821590881608 4.621000280575 0.450572785936 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428294023560 -1.307081351572 -1.681697538150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428294023560 -1.307081351572 -1.681697538150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428294023560 -1.307081351572 -1.681697538150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428294023560 -1.307081351572 -1.681697538150 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.851483691818 -2.543936313100 -3.202746229154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.851483691818 -2.543936313100 -3.202746229154 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.428275657059 1.307162071333 -1.681588864024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.428275657059 1.307162071333 -1.681588864024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.428275657059 1.307162071333 -1.681588864024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.428275657059 1.307162071333 -1.681588864024 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851573648462 2.544099593432 -3.202617014767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.851573648462 2.544099593432 -3.202617014767 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396200145406 -2.161949437887 -0.157010832138 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396200145406 -2.161949437887 -0.157010832138 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396200145406 -2.161949437887 -0.157010832138 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396200145406 -2.161949437887 -0.157010832138 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396200845038 2.161904311062 -0.156853170175 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396200845038 2.161904311062 -0.156853170175 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396200845038 2.161904311062 -0.156853170175 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396200845038 2.161904311062 -0.156853170175 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889721270343 -0.000030529784 0.392111729151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889721270343 -0.000030529784 0.392111729151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889721270343 -0.000030529784 0.392111729151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889721270343 -0.000030529784 0.392111729151 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603878637521 0.000021618027 -0.798813457748 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603878637521 0.000021618027 -0.798813457748 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396864539836 -0.000119322768 2.395462216028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.396864539836 -0.000119322768 2.395462216028 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1445425483 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo TS B3LYP.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=164757679. 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) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00090 -0.00037 0.00056 0.00021 0.00042 7 3PX -0.00008 0.00005 -0.00004 -0.00015 -0.00041 8 3PY -0.00027 0.00011 0.00012 -0.00018 -0.00110 9 3PZ -0.00028 0.00018 -0.00013 -0.00010 0.00054 10 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ -0.00001 0.00002 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00007 -0.00012 0.00008 -0.00040 -0.00093 18 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00068 0.00078 -0.00054 0.00143 0.00418 22 3PX 0.00000 0.00015 0.00018 -0.00077 -0.00116 23 3PY 0.00030 -0.00030 0.00038 -0.00028 -0.00133 24 3PZ 0.00006 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00012 -0.00006 0.00008 -0.00040 0.00093 33 2PX -0.00004 -0.00003 -0.00004 0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00100 0.00029 -0.00054 0.00143 -0.00418 37 3PX 0.00008 0.00012 0.00018 -0.00077 0.00116 38 3PY 0.00041 0.00009 -0.00038 0.00028 -0.00133 39 3PZ -0.00022 -0.00023 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 47 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 48 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 51 3S -0.00095 0.00018 0.00056 0.00021 -0.00042 52 3PX 0.00010 0.00000 -0.00004 -0.00015 0.00041 53 3PY -0.00028 0.00005 -0.00012 0.00018 -0.00110 54 3PZ 0.00033 -0.00001 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 58 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 59 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 62 2S 0.00005 -0.00004 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 64 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 66 2S -0.00009 0.00010 -0.00005 -0.00009 -0.00007 67 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 68 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 69 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 70 3S 0.00066 -0.00070 0.00003 0.00021 -0.00052 71 3PX -0.00035 0.00031 -0.00022 -0.00031 -0.00031 72 3PY -0.00017 -0.00002 -0.00017 0.00004 0.00019 73 3PZ 0.00009 -0.00015 0.00006 -0.00029 -0.00052 74 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 75 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 76 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 77 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 78 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 79 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 80 8 H 1S -0.00005 0.00005 -0.00002 -0.00003 -0.00004 81 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 82 9 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 83 2S 0.00009 -0.00005 0.00011 0.00031 0.00036 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 85 2S 0.00013 0.00004 -0.00005 -0.00009 0.00007 86 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 87 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 88 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 89 3S -0.00093 -0.00023 0.00003 0.00021 0.00052 90 3PX 0.00047 0.00007 -0.00022 -0.00031 0.00031 91 3PY -0.00013 0.00011 0.00017 -0.00004 0.00019 92 3PZ -0.00016 -0.00007 0.00006 -0.00029 0.00052 93 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 94 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 95 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 96 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 97 4XZ 0.00002 0.00001 -0.00002 0.00002 -0.00001 98 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 99 11 H 1S 0.00007 0.00001 -0.00002 -0.00003 0.00004 100 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 102 2S -0.00010 0.00001 0.00011 0.00031 -0.00036 103 13 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 104 2S 0.00007 0.00002 -0.00012 -0.00010 0.00006 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 106 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 107 15 C 1S 0.00001 0.00000 -0.00012 0.70220 -0.70221 108 2S 0.00022 0.00019 -0.00037 0.03461 -0.03561 109 2PX -0.00025 -0.00008 -0.00006 -0.00042 0.00032 110 2PY -0.00012 -0.00009 -0.00013 -0.00028 -0.00007 111 2PZ 0.00021 0.00008 0.00003 0.00052 -0.00061 112 3S -0.00194 -0.00079 0.00100 -0.00727 0.01890 113 3PX 0.00113 0.00005 -0.00084 -0.00005 0.00002 114 3PY 0.00059 0.00034 0.00051 0.00055 0.00447 115 3PZ -0.00103 -0.00008 0.00071 -0.00060 0.00249 116 4XX 0.00010 0.00003 0.00012 -0.00638 0.00611 117 4YY 0.00014 -0.00005 -0.00003 -0.00643 0.00590 118 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00607 119 4XY 0.00005 0.00005 -0.00004 0.00009 0.00004 120 4XZ -0.00007 -0.00002 -0.00017 -0.00020 0.00020 121 4YZ -0.00005 -0.00006 -0.00001 0.00008 -0.00001 122 16 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 123 2S -0.00004 0.00009 0.00031 0.00163 -0.00089 124 17 C 1S -0.00001 0.00000 -0.00012 0.70186 0.70254 125 2S -0.00008 0.00028 -0.00037 0.03459 0.03563 126 2PX 0.00017 -0.00020 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0.01169 0.00603 0.00094 -0.00008 -0.00324 147 3PX 0.00030 0.00009 -0.00058 0.00043 -0.00052 148 3PY 0.00030 0.00026 -0.00045 -0.00072 -0.00023 149 3PZ -0.00022 -0.00002 0.00039 0.00015 0.00001 150 4XX -0.00723 -0.00391 -0.00014 -0.00015 0.00034 151 4YY -0.00727 -0.00398 -0.00049 -0.00001 0.00036 152 4ZZ -0.00724 -0.00386 0.00005 -0.00005 0.00033 153 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 154 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 155 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 156 20 O 1S -0.47271 0.87293 -0.00006 -0.00003 -0.00013 157 2S -0.01219 0.02268 0.00005 0.00011 -0.00031 158 2PX -0.00007 0.00010 0.00010 -0.00010 -0.00007 159 2PY 0.00044 -0.00076 0.00000 -0.00004 0.00003 160 2PZ 0.00015 -0.00027 -0.00005 0.00003 0.00003 161 3S -0.00650 0.01144 0.00094 -0.00008 0.00324 162 3PX -0.00020 0.00024 -0.00058 0.00043 0.00052 163 3PY 0.00010 -0.00038 0.00045 0.00072 -0.00023 164 3PZ 0.00017 -0.00014 0.00039 0.00015 -0.00001 165 4XX 0.00392 -0.00723 -0.00014 -0.00015 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0.02920 0.07105 -0.08838 0.10200 -0.19936 81 2S 0.03007 -0.04832 -0.03601 0.18955 -0.32911 82 9 H 1S -0.08404 -0.14718 -0.10333 0.09530 0.10439 83 2S -0.22143 -0.20792 -0.16669 -0.15185 0.24699 84 10 C 1S 0.00226 0.01045 -0.02368 0.01803 0.01164 85 2S 0.15619 0.22417 -0.47505 0.19963 0.13355 86 2PX 0.01326 0.05941 0.04665 -0.11349 -0.05487 87 2PY -0.01826 0.01183 -0.04040 0.04612 0.00471 88 2PZ 0.13750 0.03577 -0.06035 -0.09416 -0.16672 89 3S 0.07688 -0.78896 0.98380 -0.80086 -1.66461 90 3PX -0.33961 -0.60497 -0.12097 0.40299 1.03487 91 3PY 0.33721 -0.56070 -0.15492 0.11262 -0.09465 92 3PZ -0.32116 -0.25699 0.20552 0.07675 0.34457 93 4XX 0.05251 0.05320 0.02880 -0.14508 -0.08979 94 4YY 0.01897 0.00320 -0.02688 0.03314 0.00987 95 4ZZ -0.04478 -0.04359 -0.05754 0.12909 0.07453 96 4XY 0.03374 -0.02313 0.08174 -0.06339 -0.02822 97 4XZ 0.02049 0.01879 0.06610 0.05457 0.08539 98 4YZ -0.01575 -0.00523 -0.02220 -0.16986 -0.04781 99 11 H 1S -0.02923 -0.07099 -0.08844 0.10204 0.19931 100 2S 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0.10666 -0.01370 -0.02718 140 2S -0.28871 -0.20175 0.01906 -0.17484 -0.02185 141 19 O 1S 0.01586 -0.00317 0.02312 0.00412 0.00570 142 2S 0.08196 -0.05091 0.16105 0.02989 0.03196 143 2PX -0.29750 0.40079 -0.13382 -0.09174 -0.05708 144 2PY 0.01111 -0.20430 -0.03474 -0.00217 0.00032 145 2PZ -0.07454 -0.22284 -0.06901 -0.01147 0.00973 146 3S -0.80775 -0.25176 -0.83288 -0.12463 -0.28178 147 3PX 0.54008 -1.41980 0.30821 0.27708 0.10517 148 3PY -0.26424 0.56996 -0.09548 -0.04473 -0.07867 149 3PZ 0.05224 0.70382 0.10814 0.09011 -0.02540 150 4XX 0.09913 -0.02086 0.20351 -0.15975 -0.04816 151 4YY 0.03543 -0.10549 -0.14811 0.01982 0.02454 152 4ZZ -0.03100 0.08105 0.14089 0.16710 0.06203 153 4XY -0.07208 0.05408 -0.10628 -0.07787 -0.06245 154 4XZ 0.09990 0.01063 0.03847 -0.05981 0.01874 155 4YZ -0.03434 0.00582 0.09221 -0.11413 -0.03439 156 20 O 1S -0.01586 0.00316 0.02312 0.00412 -0.00570 157 2S -0.08190 0.05081 0.16116 0.02989 -0.03194 158 2PX 0.29756 -0.40077 -0.13405 -0.09174 0.05714 159 2PY 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92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00752 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53316 104 2S 0.34211 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64391 112 3S 0.48906 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64391 129 3S 0.48907 130 3PX 0.27373 131 3PY 0.17607 132 3PZ 0.24779 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90461 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01131 147 3PX 0.48632 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90461 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01131 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60067 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67631 174 2PY 0.53364 175 2PZ 0.77483 176 3S 0.44898 177 3PX 0.18879 178 3PY 0.10122 179 3PZ 0.28846 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863746 0.567563 -0.040453 0.513833 0.366954 -0.050070 2 C 0.567563 4.996748 -0.023077 -0.040451 -0.049076 0.005863 3 C -0.040453 -0.023077 4.996738 0.567571 0.005863 -0.049076 4 C 0.513833 -0.040451 0.567571 4.863726 -0.050069 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050069 0.612032 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366954 -0.007056 0.612033 7 C -0.024796 0.371237 -0.035091 -0.030117 0.005622 -0.000116 8 H 0.003490 -0.037710 0.001629 0.000899 -0.000185 0.000016 9 H -0.005806 -0.034289 0.002205 0.001827 -0.000064 -0.000002 10 C -0.030117 -0.035091 0.371241 -0.024797 -0.000116 0.005622 11 H 0.000899 0.001629 -0.037707 0.003489 0.000016 -0.000185 12 H 0.001827 0.002205 -0.034291 -0.005806 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 14 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027139 -0.005098 0.108666 -0.014273 0.000247 0.000047 16 H 0.001155 0.001566 -0.025384 -0.000242 0.000012 -0.000105 17 C -0.014280 0.108677 -0.005095 -0.027135 0.000046 0.000247 18 H -0.000241 -0.025388 0.001566 0.001155 -0.000105 0.000012 19 O 0.002495 -0.000063 -0.020439 0.001625 -0.000013 0.000455 20 O 0.001625 -0.020444 -0.000063 0.002494 0.000455 -0.000013 21 C 0.002093 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.024796 0.003490 -0.005806 -0.030117 0.000899 0.001827 2 C 0.371237 -0.037710 -0.034289 -0.035091 0.001629 0.002205 3 C -0.035091 0.001629 0.002205 0.371241 -0.037707 -0.034291 4 C -0.030117 0.000899 0.001827 -0.024797 0.003489 -0.005806 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075089 0.356910 0.368641 0.329146 -0.028744 -0.035154 8 H 0.356910 0.625248 -0.043449 -0.028744 -0.011487 0.004711 9 H 0.368641 -0.043449 0.601472 -0.035153 0.004711 -0.010679 10 C 0.329146 -0.028744 -0.035153 5.075079 0.356911 0.368643 11 H -0.028744 -0.011487 0.004711 0.356911 0.625244 -0.043450 12 H -0.035154 0.004711 -0.010679 0.368643 -0.043450 0.601471 13 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001212 -0.000542 14 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 15 C -0.008677 0.000464 0.000388 -0.016326 -0.005288 0.002106 16 H 0.000177 -0.000511 0.000014 -0.002066 0.007912 -0.000275 17 C -0.016334 -0.005289 0.002107 -0.008676 0.000464 0.000388 18 H -0.002066 0.007913 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038390 -0.027139 0.001155 -0.014280 -0.000241 2 C 0.000197 0.361728 -0.005098 0.001566 0.108677 -0.025388 3 C 0.361728 0.000197 0.108666 -0.025384 -0.005095 0.001566 4 C -0.038390 0.007059 -0.014273 -0.000242 -0.027135 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000047 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008677 0.000177 -0.016334 -0.002066 8 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 9 H -0.000109 -0.000542 0.000388 0.000014 0.002107 -0.000275 10 C -0.053192 0.005215 -0.016326 -0.002066 -0.008676 0.000177 11 H -0.001212 -0.000165 -0.005288 0.007912 0.000464 -0.000511 12 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610154 -0.000003 -0.008924 0.000007 0.000944 -0.000045 14 H -0.000003 0.610155 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008924 0.000944 4.925820 0.363412 0.511388 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566948 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511388 -0.045551 4.925834 0.363410 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363410 0.566955 19 O 0.000694 -0.000014 0.232653 -0.034866 -0.040898 0.002095 20 O -0.000014 0.000694 -0.040899 0.002095 0.232649 -0.034866 21 C -0.000074 -0.000074 -0.062513 0.005511 -0.062516 0.005511 22 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000722 23 H 0.000003 0.000003 0.005086 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C 0.002495 0.001625 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020444 0.001062 -0.000104 0.000223 3 C -0.020439 -0.000063 0.001062 -0.000104 0.000223 4 C 0.001625 0.002494 0.002093 0.000173 -0.000027 5 H -0.000013 0.000455 0.000109 0.000002 0.000088 6 H 0.000455 -0.000013 0.000109 0.000002 0.000088 7 C 0.000172 0.000367 0.000003 0.000003 -0.000003 8 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 0.000003 -0.000003 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 14 H -0.000014 0.000694 -0.000074 0.000000 0.000003 15 C 0.232653 -0.040899 -0.062513 0.005053 0.005086 16 H -0.034866 0.002095 0.005511 0.000721 -0.000316 17 C -0.040898 0.232649 -0.062516 0.005053 0.005086 18 H 0.002095 -0.034866 0.005511 0.000722 -0.000316 19 O 8.198867 -0.046019 0.265668 -0.050473 -0.034078 20 O -0.046019 8.198873 0.265674 -0.050475 -0.034079 21 C 0.265668 0.265674 4.653403 0.344922 0.370048 22 H -0.050473 -0.050475 0.344922 0.685961 -0.067643 23 H -0.034078 -0.034079 0.370048 -0.067643 0.603063 Mulliken charges: 1 1 C -0.101593 2 C -0.147908 3 C -0.147908 4 C -0.101591 5 H 0.123299 6 H 0.123300 7 C -0.278293 8 H 0.127345 9 H 0.149027 10 C -0.278299 11 H 0.127346 12 H 0.149029 13 H 0.124725 14 H 0.124726 15 C 0.078414 16 H 0.160070 17 C 0.078406 18 H 0.160069 19 O -0.478339 20 O -0.478340 21 C 0.207924 22 H 0.126012 23 H 0.152581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023183 3 C -0.023183 4 C 0.021709 7 C -0.001921 10 C -0.001924 15 C 0.238484 17 C 0.238475 19 O -0.478339 20 O -0.478340 21 C 0.486517 APT charges: 1 1 C -0.068066 2 C 0.096372 3 C 0.096357 4 C -0.068039 5 H 0.007988 6 H 0.007987 7 C 0.094286 8 H -0.045913 9 H -0.051915 10 C 0.094283 11 H -0.045911 12 H -0.051914 13 H -0.023346 14 H -0.023344 15 C 0.311547 16 H 0.010280 17 C 0.311534 18 H 0.010281 19 O -0.647142 20 O -0.647136 21 C 0.812948 22 H -0.128398 23 H -0.052738 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060079 2 C 0.073028 3 C 0.073011 4 C -0.060052 7 C -0.003542 10 C -0.003542 15 C 0.321827 17 C 0.321814 19 O -0.647142 20 O -0.647136 21 C 0.631812 Electronic spatial extent (au): = 1485.1756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8240 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= -2.8240 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7713 YYY= 0.0001 ZZZ= -0.9023 XYY= 4.0794 XXY= -0.0001 XXZ= 0.4495 XZZ= -11.0203 YZZ= -0.0004 YYZ= -2.8065 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9072 YYYY= -453.5185 ZZZZ= -374.8201 XXXY= 0.0014 XXXZ= -18.8615 YYYX= -0.0006 YYYZ= 0.0001 ZZZX= -10.3954 ZZZY= 0.0005 XXYY= -281.2243 XXZZ= -255.2289 YYZZ= -134.5007 XXYZ= -0.0005 YYXZ= -1.1862 ZZXY= -0.0001 N-N= 6.491445425483D+02 E-N=-2.463396843295D+03 KE= 4.958692668664D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026219 2 O -19.168143 29.026400 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891299 9 O -10.184983 15.885115 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290465 13 O -1.006403 2.783782 14 O -0.830584 1.393774 15 O -0.761098 1.732923 16 O -0.735993 1.473514 17 O -0.729960 1.511908 18 O -0.641461 1.871422 19 O -0.607849 1.696128 20 O -0.606735 1.505752 21 O -0.585295 1.405903 22 O -0.528808 1.344196 23 O -0.500669 1.235665 24 O -0.494694 0.988525 25 O -0.470844 1.372459 26 O -0.453094 1.129697 27 O -0.451443 1.558059 28 O -0.439882 1.455832 29 O -0.408474 1.373779 30 O -0.397519 1.222880 31 O -0.388483 1.335148 32 O -0.379529 1.738148 33 O -0.362683 1.577394 34 O -0.351210 2.030176 35 O -0.345826 1.372122 36 O -0.328496 2.080087 37 O -0.322522 1.474824 38 O -0.317249 1.376129 39 O -0.274650 1.485707 40 O -0.196483 1.364434 41 O -0.190518 1.731260 42 V -0.004621 1.485920 43 V 0.015431 1.609511 44 V 0.081001 0.915251 45 V 0.109307 1.687702 46 V 0.112675 1.183795 47 V 0.119654 0.934091 48 V 0.130576 1.027775 49 V 0.133832 1.168501 50 V 0.145666 1.769732 51 V 0.154505 1.476326 52 V 0.169647 1.340525 53 V 0.171650 1.166088 54 V 0.175192 1.480584 55 V 0.180018 1.673881 56 V 0.197235 1.280013 57 V 0.202998 1.210220 58 V 0.212512 2.247427 59 V 0.242897 1.377331 60 V 0.243184 1.426406 61 V 0.247893 1.298390 62 V 0.305768 1.659869 63 V 0.317431 1.461577 64 V 0.328668 1.784481 65 V 0.375846 2.420479 66 V 0.435524 1.974852 67 V 0.470781 1.836070 68 V 0.482679 1.849502 69 V 0.487321 1.723728 70 V 0.505736 1.943663 71 V 0.530410 2.088831 72 V 0.534101 2.109010 73 V 0.546823 2.682771 74 V 0.570173 2.010571 75 V 0.573646 2.105195 76 V 0.582495 1.892937 77 V 0.582919 2.333112 78 V 0.605968 2.037503 79 V 0.626451 1.941507 80 V 0.646685 2.544740 81 V 0.651716 2.585727 82 V 0.680281 2.396448 83 V 0.691771 2.207418 84 V 0.725479 2.419988 85 V 0.738151 2.502927 86 V 0.747089 2.102213 87 V 0.763055 2.595430 88 V 0.804861 2.689979 89 V 0.813018 2.493253 90 V 0.824740 2.636298 91 V 0.835674 2.550307 92 V 0.847819 2.543890 93 V 0.849115 2.717505 94 V 0.859121 2.467534 95 V 0.866605 2.758917 96 V 0.882305 2.477179 97 V 0.888053 2.763379 98 V 0.891083 2.716586 99 V 0.897253 2.421009 100 V 0.904020 2.640365 101 V 0.919496 2.645901 102 V 0.950556 2.581724 103 V 0.962273 2.723154 104 V 0.973371 2.502577 105 V 0.985603 2.702040 106 V 1.011347 2.626735 107 V 1.053430 2.444096 108 V 1.076124 2.863409 109 V 1.120417 2.670316 110 V 1.129676 2.448726 111 V 1.140315 2.491350 112 V 1.148111 2.912391 113 V 1.199607 2.731566 114 V 1.202987 2.410034 115 V 1.251521 2.443007 116 V 1.289958 2.614685 117 V 1.314317 3.088163 118 V 1.329325 2.513734 119 V 1.399915 2.550931 120 V 1.415033 2.593776 121 V 1.441394 2.613825 122 V 1.462970 2.614744 123 V 1.486725 2.665709 124 V 1.533135 2.751262 125 V 1.563877 2.815492 126 V 1.584154 2.784699 127 V 1.628993 2.826457 128 V 1.644031 2.794678 129 V 1.679838 2.875058 130 V 1.732436 2.883908 131 V 1.746849 2.873360 132 V 1.759797 3.108717 133 V 1.792165 3.008144 134 V 1.857993 3.081150 135 V 1.870886 3.167637 136 V 1.893823 3.375185 137 V 1.898631 3.265999 138 V 1.944166 3.272829 139 V 1.961287 3.454040 140 V 1.963136 3.439988 141 V 1.988868 3.731236 142 V 2.013170 3.677543 143 V 2.015462 3.676404 144 V 2.023234 3.500473 145 V 2.059267 3.569043 146 V 2.077817 3.498420 147 V 2.098794 3.469687 148 V 2.113558 3.535473 149 V 2.181214 3.674482 150 V 2.183707 3.631522 151 V 2.237847 3.551357 152 V 2.261893 3.625843 153 V 2.278240 3.580981 154 V 2.279623 3.533970 155 V 2.316280 3.724484 156 V 2.318616 3.591503 157 V 2.372396 3.754115 158 V 2.414592 3.847206 159 V 2.448607 3.809403 160 V 2.459890 3.794917 161 V 2.464061 3.874388 162 V 2.482323 3.840149 163 V 2.510884 4.035257 164 V 2.550401 3.953436 165 V 2.590766 4.382817 166 V 2.633654 4.414824 167 V 2.648744 4.252934 168 V 2.674128 4.230536 169 V 2.691908 4.389544 170 V 2.701515 4.314802 171 V 2.754765 4.306862 172 V 2.767578 4.287569 173 V 2.803452 4.638543 174 V 2.888688 4.501866 175 V 2.896755 4.660094 176 V 2.943394 4.756899 177 V 3.132754 4.935496 178 V 3.137584 4.878435 179 V 4.011863 10.923826 180 V 4.124320 10.774142 181 V 4.127729 10.127348 182 V 4.223115 10.317895 183 V 4.288366 10.231842 184 V 4.360762 10.435624 185 V 4.379902 10.329688 186 V 4.448622 10.394586 187 V 4.509002 10.502716 188 V 4.603253 10.567468 189 V 4.870949 11.529639 Total kinetic energy from orbitals= 4.958692668664D+02 Exact polarizability: 113.356 0.000 96.187 1.770 0.000 95.221 Approx polarizability: 162.475 -0.001 176.000 16.890 0.001 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9041 -6.4054 -4.6538 -4.5582 -0.0005 0.0005 Low frequencies --- 0.0008 65.8870 111.1554 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842676 6.7630441 5.4517338 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9041 65.8764 111.1547 Red. masses -- 7.0572 3.4203 2.2874 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5112 0.3411 1.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 7 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 8 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 9 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 10 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 11 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 12 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 13 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 14 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 15 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8504 162.6222 167.6458 Red. masses -- 4.4024 2.6033 4.6571 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 2 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 5 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 6 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 7 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 8 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 9 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 10 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 11 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 12 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 13 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 14 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 15 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 16 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 19 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5575 264.5665 391.1448 Red. masses -- 4.1722 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 5 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 6 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 7 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 8 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 9 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 10 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 12 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 13 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 14 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 15 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 16 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 10 11 12 A A A Frequencies -- 527.5286 549.2854 582.5782 Red. masses -- 3.2824 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0242 0.0083 1.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 2 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 4 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 5 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 6 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 7 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 8 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 9 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 10 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 11 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 12 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 13 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 14 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 15 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 16 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 17 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 19 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3779 700.9902 744.6198 Red. masses -- 5.4915 1.1696 6.5792 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4052 19.8470 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 2 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 4 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 5 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 6 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 7 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 8 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 9 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 10 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 11 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 12 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 13 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 14 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 15 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 16 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 17 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 18 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 19 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1947 817.5820 818.3725 Red. masses -- 1.1467 1.6030 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4366 0.9585 26.6061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 0.04 -0.01 0.03 0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 5 1 0.27 0.08 0.09 0.28 0.01 0.07 0.13 0.05 0.00 6 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 7 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 8 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 9 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 10 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 11 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 12 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 13 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 14 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 15 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 16 1 0.38 -0.18 0.33 0.01 0.02 0.04 -0.40 0.20 -0.48 17 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 18 1 0.38 0.18 0.33 -0.01 0.02 -0.04 0.40 0.20 0.48 19 8 0.00 0.01 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.01 20 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 0.01 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5967 849.3889 866.8232 Red. masses -- 1.9909 1.6201 3.8478 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6362 1.7945 11.9641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 2 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 3 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 5 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 6 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 7 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 8 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 9 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 10 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 11 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 12 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 13 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 14 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 15 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 16 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8639 961.4570 961.7335 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6571 0.1786 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 4 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.12 0.04 -0.03 5 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 0.53 0.12 0.32 6 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.54 0.12 -0.32 7 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 8 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 9 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 10 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 11 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 12 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 13 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.11 14 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.11 15 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 16 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 18 1 0.05 0.03 0.06 0.09 0.16 0.12 0.04 0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1212 1008.1339 1016.8865 Red. masses -- 3.5434 1.7772 5.8223 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0271 6.3560 2.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 -0.04 -0.03 2 6 0.00 0.04 0.01 -0.06 -0.08 -0.02 0.03 -0.02 0.02 3 6 0.00 0.04 -0.01 0.06 -0.08 0.02 0.03 0.02 0.02 4 6 -0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 0.04 -0.03 5 1 0.01 -0.02 -0.02 -0.33 -0.04 -0.01 0.08 -0.05 0.02 6 1 -0.01 -0.02 0.02 0.33 -0.04 0.01 0.08 0.05 0.02 7 6 -0.03 -0.02 0.01 0.06 0.03 -0.06 -0.02 0.03 0.01 8 1 0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 0.09 0.05 9 1 -0.02 -0.03 0.02 0.05 0.05 -0.05 0.01 -0.04 -0.02 10 6 0.03 -0.02 -0.01 -0.06 0.03 0.06 -0.02 -0.03 0.01 11 1 -0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 -0.09 0.05 12 1 0.02 -0.03 -0.02 -0.05 0.05 0.05 0.01 0.04 -0.02 13 1 0.07 0.03 0.00 -0.51 0.01 -0.25 -0.12 0.05 0.04 14 1 -0.07 0.03 0.00 0.51 0.01 0.25 -0.12 -0.05 0.04 15 6 -0.05 0.00 0.08 0.02 -0.02 0.02 0.21 -0.04 -0.18 16 1 -0.38 -0.25 0.15 -0.12 0.01 -0.07 0.22 -0.12 -0.13 17 6 0.05 0.00 -0.08 -0.02 -0.02 -0.02 0.21 0.04 -0.18 18 1 0.38 -0.25 -0.15 0.12 0.01 0.07 0.22 0.12 -0.13 19 8 -0.06 0.17 -0.02 -0.01 0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 0.01 0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9459 1051.8544 1072.3390 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6117 5.3945 82.6079 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 4 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 5 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 6 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 7 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 8 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 9 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 10 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 11 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 12 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 13 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 14 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 15 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 16 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 17 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.1991 1111.3721 1163.9684 Red. masses -- 3.0192 1.7462 1.5058 Frc consts -- 2.0757 1.2708 1.2020 IR Inten -- 1.4119 4.7900 9.4494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 5 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 6 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 7 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 8 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 9 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 11 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 12 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 13 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 14 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 15 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 16 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 17 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 18 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6582 1191.3284 1198.8462 Red. masses -- 1.1792 1.1627 1.9774 Frc consts -- 0.9800 0.9723 1.6744 IR Inten -- 65.3396 0.0072 235.5997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 0.00 0.00 4 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 5 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 6 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 7 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 9 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 10 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 12 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 13 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 14 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 15 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 16 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 18 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5798 1233.9260 1290.5947 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3209 4.8130 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 7 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 8 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 9 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 10 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 11 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 12 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 13 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 15 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 16 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 18 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0078 1324.0203 1370.2920 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8563 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 7 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 8 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 9 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 10 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 11 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 12 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 13 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 14 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 15 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 17 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1420 1459.6334 1461.2547 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4391 58.7495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 5 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 6 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 7 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 9 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 10 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 12 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 13 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 14 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 16 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5648 1518.1600 1539.0054 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6951 0.8049 9.8836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 4 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 5 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 6 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 7 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 8 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 9 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 10 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 11 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 12 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 13 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 14 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 15 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9727 1573.4612 1613.1518 Red. masses -- 2.6927 1.2349 3.8026 Frc consts -- 3.9054 1.8013 5.8301 IR Inten -- 18.6409 1.1939 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.21 2 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 3 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 4 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.22 5 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 6 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 7 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 8 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 9 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 10 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 11 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 12 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 13 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 14 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 15 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 16 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 17 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 18 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.23 0.00 -0.36 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7100 3016.5017 3032.3291 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6972 36.2148 76.5022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 8 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 9 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 10 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 11 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 12 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4186 3058.2844 3111.4956 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7201 54.7736 40.9679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 8 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 9 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 10 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 11 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 12 1 -0.36 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3553 3163.3331 3182.8058 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0023 2.4065 29.6872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 5 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 -0.26 0.31 0.49 6 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 0.26 0.31 -0.49 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 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.08 0.62 0.03 0.09 0.67 0.03 0.04 0.31 0.02 14 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 -0.04 0.31 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6375 3240.2354 3259.6178 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2839 0.3587 8.2284 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 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 -0.34 0.52 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 14 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.886091806.468121945.97595 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00001 Z 0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38773 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.93 189.70 233.98 241.20 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.45 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.85 1554.16 1599.01 1674.69 1708.77 1714.05 1724.87 1744.63 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.42 2134.52 2184.29 2214.28 2257.40 2263.86 2320.96 4268.43 4340.07 4362.84 4364.41 4400.18 4476.74 4547.04 4551.33 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133027D-72 -72.876060 -167.803329 Total V=0 0.126375D+17 16.101660 37.075443 Vib (Bot) 0.279719D-86 -86.553279 -199.296289 Vib (Bot) 1 0.313245D+01 0.495885 1.141817 Vib (Bot) 2 0.184213D+01 0.265320 0.610922 Vib (Bot) 3 0.154547D+01 0.189059 0.435325 Vib (Bot) 4 0.124215D+01 0.094174 0.216845 Vib (Bot) 5 0.120301D+01 0.080270 0.184828 Vib (Bot) 6 0.845971D+00 -0.072644 -0.167270 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311305 Vib (Bot) 8 0.458613D+00 -0.338554 -0.779549 Vib (Bot) 9 0.303864D+00 -0.517321 -1.191176 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260889D+00 -0.583544 -1.343659 Vib (Bot) 12 0.250633D+00 -0.600963 -1.383767 Vib (V=0) 0.265731D+03 2.424442 5.582483 Vib (V=0) 1 0.367211D+01 0.564915 1.300766 Vib (V=0) 2 0.240878D+01 0.381797 0.879120 Vib (V=0) 3 0.212433D+01 0.327223 0.753459 Vib (V=0) 4 0.183901D+01 0.264583 0.609226 Vib (V=0) 5 0.180278D+01 0.255943 0.589330 Vib (V=0) 6 0.148268D+01 0.171049 0.393854 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071320 0.164219 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645119D+06 5.809640 13.377189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000580 -0.000000042 -0.000001181 2 6 0.000002069 0.000000636 0.000001851 3 6 0.000000058 -0.000000366 0.000000332 4 6 0.000000005 0.000000368 -0.000000799 5 1 0.000001064 0.000000063 -0.000000143 6 1 0.000001402 0.000000287 -0.000000072 7 6 -0.000000040 -0.000000838 -0.000001231 8 1 -0.000000936 -0.000000176 -0.000001093 9 1 -0.000000181 -0.000000157 -0.000001462 10 6 -0.000000759 0.000000321 -0.000001457 11 1 -0.000001033 0.000000220 -0.000001101 12 1 -0.000000253 -0.000000022 -0.000001678 13 1 0.000000816 -0.000000180 0.000000500 14 1 0.000000074 0.000000051 -0.000000115 15 6 -0.000004298 0.000000983 0.000000763 16 1 -0.000001778 -0.000000042 -0.000000012 17 6 -0.000005130 -0.000002293 -0.000000539 18 1 0.000000080 -0.000000244 0.000000650 19 8 0.000003663 0.000001107 -0.000000350 20 8 0.000001665 0.000003178 0.000002295 21 6 0.000003989 -0.000002410 0.000000082 22 1 -0.000000601 -0.000001008 0.000002785 23 1 0.000000703 0.000000564 0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005130 RMS 0.000001492 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005679 RMS 0.000000834 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D76 1 0.56946 0.56942 -0.17307 0.17307 0.15254 D72 D1 D29 D13 D35 1 -0.15254 0.12040 -0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 72.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34827 0.00000 0.00000 0.00005 0.00005 4.34832 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34846 0.00000 0.00000 -0.00014 -0.00014 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R22 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R23 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A9 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A10 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A13 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A14 1.64392 0.00000 0.00000 0.00002 0.00002 1.64394 A15 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A32 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A33 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A34 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A35 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A36 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A37 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A38 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A39 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A40 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.84720 0.00000 0.00000 0.00002 0.00002 1.84721 A44 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A49 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D2 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D3 1.15234 0.00000 0.00000 0.00001 0.00001 1.15234 D4 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D5 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D6 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D9 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.72543 0.00000 0.00000 0.00000 0.00000 2.72543 D12 -1.55809 0.00000 0.00000 0.00000 0.00000 -1.55809 D13 0.55047 0.00000 0.00000 0.00000 0.00000 0.55048 D14 -0.83041 0.00000 0.00000 0.00002 0.00002 -0.83039 D15 1.16926 0.00000 0.00000 0.00002 0.00002 1.16928 D16 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D17 0.96149 0.00000 0.00000 0.00004 0.00004 0.96153 D18 2.96116 0.00000 0.00000 0.00004 0.00004 2.96120 D19 -1.21346 0.00000 0.00000 0.00004 0.00004 -1.21342 D20 -0.99649 0.00000 0.00000 -0.00002 -0.00002 -0.99651 D21 3.03989 0.00000 0.00000 -0.00002 -0.00002 3.03987 D22 1.00148 0.00000 0.00000 -0.00003 -0.00003 1.00145 D23 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12706 D24 -1.11973 0.00000 0.00000 -0.00002 -0.00002 -1.11975 D25 3.12504 0.00000 0.00000 -0.00003 -0.00003 3.12502 D26 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D27 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D28 -1.11268 0.00000 0.00000 -0.00002 -0.00002 -1.11270 D29 0.58093 0.00000 0.00000 0.00003 0.00003 0.58096 D30 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D31 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D32 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D33 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D34 1.73971 0.00000 0.00000 -0.00001 -0.00001 1.73970 D35 -0.55047 0.00000 0.00000 0.00000 0.00000 -0.55048 D36 -2.72543 0.00000 0.00000 0.00000 0.00000 -2.72543 D37 1.55809 0.00000 0.00000 0.00000 0.00000 1.55809 D38 3.00529 0.00000 0.00000 0.00005 0.00005 3.00534 D39 0.83034 0.00000 0.00000 0.00005 0.00005 0.83039 D40 -1.16933 0.00000 0.00000 0.00005 0.00005 -1.16928 D41 1.21340 0.00000 0.00000 0.00002 0.00002 1.21342 D42 -0.96155 0.00000 0.00000 0.00003 0.00003 -0.96153 D43 -2.96122 0.00000 0.00000 0.00002 0.00002 -2.96120 D44 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03987 D45 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D46 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D47 1.11975 0.00000 0.00000 -0.00001 -0.00001 1.11975 D48 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D49 -3.12501 0.00000 0.00000 0.00000 0.00000 -3.12502 D50 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D51 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D52 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.16733 0.00000 0.00000 -0.00001 -0.00001 2.16732 D55 -2.09731 0.00000 0.00000 -0.00001 -0.00001 -2.09732 D56 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.01856 0.00000 0.00000 -0.00001 -0.00001 2.01855 D59 2.09733 0.00000 0.00000 -0.00001 -0.00001 2.09732 D60 -2.01854 0.00000 0.00000 -0.00001 -0.00001 -2.01855 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D64 -1.91799 0.00000 0.00000 0.00005 0.00005 -1.91794 D65 -1.77277 0.00000 0.00000 -0.00008 -0.00008 -1.77285 D66 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D67 2.59245 0.00000 0.00000 -0.00005 -0.00005 2.59239 D68 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D69 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59239 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 2.16072 0.00000 0.00000 -0.00007 -0.00007 2.16065 D72 -2.47173 0.00000 0.00000 -0.00001 -0.00001 -2.47174 D73 0.18724 0.00000 0.00000 -0.00008 -0.00008 0.18717 D74 -2.16074 0.00000 0.00000 0.00009 0.00009 -2.16065 D75 -0.18722 0.00000 0.00000 0.00006 0.00006 -0.18717 D76 2.47165 0.00000 0.00000 0.00009 0.00009 2.47174 D77 -0.30155 0.00000 0.00000 0.00011 0.00011 -0.30144 D78 1.78313 0.00000 0.00000 0.00012 0.00012 1.78325 D79 -2.37615 0.00000 0.00000 0.00011 0.00011 -2.37604 D80 0.30154 0.00000 0.00000 -0.00010 -0.00010 0.30144 D81 -1.78314 0.00000 0.00000 -0.00011 -0.00011 -1.78325 D82 2.37613 0.00000 0.00000 -0.00009 -0.00009 2.37604 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-6.797002D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6687 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3184 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9483 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1901 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4798 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.669 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0012 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3158 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9488 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1894 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4797 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5414 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1649 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0581 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8253 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3237 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9629 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1841 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8256 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.1649 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.0579 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.184 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3236 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5784 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0491 -DE/DX = 0.0 ! ! A33 A(3,15,19) 102.2655 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2487 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4623 -DE/DX = 0.0 ! ! A36 A(17,15,19) 108.9512 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0515 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5818 -DE/DX = 0.0 ! ! A39 A(2,17,20) 102.2649 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2474 -DE/DX = 0.0 ! ! A41 A(15,17,20) 108.9506 -DE/DX = 0.0 ! ! A42 A(18,17,20) 116.4613 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8366 -DE/DX = 0.0 ! ! A44 A(17,20,21) 105.8373 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2916 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8904 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5608 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8901 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5617 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5841 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2878 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1562 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.024 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0115 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4555 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6768 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7542 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7568 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1554 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.272 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5399 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5789 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9938 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1944 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0893 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.662 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5262 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0947 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1727 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3803 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5769 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.1557 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0519 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2268 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0406 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7518 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2851 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0128 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.155 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4529 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0242 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.6779 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5398 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1556 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2719 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1906 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.5748 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9977 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.5227 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.093 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6655 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1714 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0962 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3788 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1572 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5751 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0502 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0394 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2283 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7532 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.179 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1668 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.1777 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0007 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 115.655 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.1679 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -115.6536 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0006 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0008 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 101.5763 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -109.8927 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -101.572 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0052 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 148.5362 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 109.891 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -148.5318 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0008 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 123.8003 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -141.6195 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 10.7283 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -123.8012 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -10.7271 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 141.6152 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -17.2775 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.1655 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -136.1433 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 17.2771 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.1661 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 136.1423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d)|C9H12O2|EM2815|12- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7850573753,0.7048368869,1.529 6493392|C,1.1074572635,1.3664078384,0.3589913786|C,1.1082379522,-1.366 3804273,0.3571205965|C,0.7854410412,-0.7066010044,1.5286738812|H,0.318 1367814,1.2437644833,2.3501853243|H,0.3188052651,-1.2469182715,2.34845 84629|C,2.1153729839,0.7797954121,-0.6074945554|H,1.9439941207,1.17337 2718,-1.6184519803|H,3.1125702469,1.1409334603,-0.3204916544|C,2.11582 11746,-0.7778669318,-0.6085545397|H,1.9446817025,-1.1701672607,-1.6200 485833|H,3.1132241419,-1.1388195379,-0.3220314231|H,0.9711076164,-2.44 53230244,0.3038389248|H,0.9697551008,2.4453516604,0.3072203004|C,-0.71 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SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 43 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:22:57 2018.