Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7000. 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 23-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.6683 0.89681 0. C -4.27728 0.24501 -1.16172 C -4.27957 2.95841 -1.16041 C -4.66916 2.30474 0.0009 H -5.12995 0.35063 0.81733 H -5.13114 2.8494 0.81903 C -5.89153 0.90314 -2.40866 H -5.56326 0.18905 -3.13944 C -5.89164 2.3025 -2.40699 H -5.56506 3.01789 -3.13739 H -4.43415 4.0319 -1.26145 H -4.43135 -0.82829 -1.2648 C -3.18863 2.37428 -2.02598 H -3.25163 2.76036 -3.06015 H -2.21535 2.74056 -1.63418 C -3.18736 0.83172 -2.02665 H -3.24957 0.44639 -3.06116 H -2.21348 0.46676 -1.63504 O -7.01791 0.43746 -1.69711 O -7.0188 2.76597 -1.69476 C -7.67318 1.60095 -1.12401 H -7.50698 1.59984 -0.03881 H -8.7187 1.60088 -1.45663 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1433 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1408 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0893 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4113 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4116 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 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) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0474 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8893 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.144 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5007 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1324 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0125 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1048 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2254 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5154 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5563 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1155 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0006 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1103 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.263 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5031 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0403 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1497 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8882 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.7922 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.844 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9149 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7766 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5852 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2253 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8799 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8745 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9406 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7366 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2085 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5611 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0921 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6455 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8086 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3413 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4151 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.21 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8105 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0933 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6427 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4177 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2073 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3406 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1304 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1308 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4977 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7093 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0656 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.718 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0672 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0917 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.028 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4028 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9495 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.0132 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.556 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0347 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1464 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.0911 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0205 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2757 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2518 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6753 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2573 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2702 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.343 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4825 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9901 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9172 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7067 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3086 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8422 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.0765 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.5254 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3745 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6441 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0422 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.8069 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1191 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9084 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0923 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0647 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4508 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5217 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2664 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2617 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6674 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2825 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2455 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3487 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9817 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4903 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9155 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3115 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8376 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7154 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4426 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.2935 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1534 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1478 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7031 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7439 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0076 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.6332 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0283 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.4848 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.1407 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4792 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0041 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3703 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0318 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4053 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.2371 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5018 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.4006 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5526 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1463 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0028 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9733 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.647 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9627 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0078 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3876 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6566 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3729 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0069 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7338 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -108.2451 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 124.6354 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7527 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 108.2205 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -124.6532 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 -4.668305 0.896806 0.000000 2 6 0 -4.277280 0.245015 -1.161718 3 6 0 -4.279569 2.958410 -1.160414 4 6 0 -4.669161 2.304744 0.000900 5 1 0 -5.129947 0.350627 0.817333 6 1 0 -5.131136 2.849397 0.819029 7 6 0 -5.891529 0.903139 -2.408657 8 1 0 -5.563264 0.189053 -3.139443 9 6 0 -5.891645 2.302497 -2.406985 10 1 0 -5.565058 3.017891 -3.137392 11 1 0 -4.434147 4.031899 -1.261448 12 1 0 -4.431348 -0.828289 -1.264800 13 6 0 -3.188634 2.374276 -2.025976 14 1 0 -3.251631 2.760362 -3.060154 15 1 0 -2.215353 2.740557 -1.634180 16 6 0 -3.187356 0.831722 -2.026650 17 1 0 -3.249572 0.446387 -3.061159 18 1 0 -2.213484 0.466756 -1.635044 19 8 0 -7.017908 0.437464 -1.697107 20 8 0 -7.018798 2.765970 -1.694760 21 6 0 -7.673183 1.600951 -1.124008 22 1 0 -7.506977 1.599837 -0.038806 23 1 0 -8.718701 1.600883 -1.456630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388280 0.000000 3 C 2.397475 2.713396 0.000000 4 C 1.407939 2.397443 1.388420 0.000000 5 H 1.086029 2.157507 3.381591 2.167362 0.000000 6 H 2.167402 3.381602 2.157602 1.086003 2.498771 7 C 2.701471 2.143311 2.894938 3.043788 3.360400 8 H 3.340355 2.359721 3.637824 3.890671 3.983710 9 C 3.044028 2.896566 2.140783 2.700441 3.845284 10 H 3.891837 3.640124 2.358911 3.340672 4.789934 11 H 3.387461 3.791443 1.089257 2.152166 4.284534 12 H 2.152166 1.089194 3.791177 3.387395 2.492621 13 C 2.911516 2.542802 1.510149 2.510980 3.993527 14 H 3.852836 3.314059 2.169076 3.403973 4.936578 15 H 3.476627 3.271467 2.129061 2.980703 4.496281 16 C 2.510927 1.510055 2.542852 2.911443 3.477550 17 H 3.403876 2.169011 3.314210 3.852912 4.311343 18 H 2.980681 2.128958 3.271440 3.476329 3.812269 19 O 2.934587 2.799057 3.760546 3.447691 3.145528 20 O 3.448304 3.762349 2.797487 2.934073 3.963868 21 C 3.284586 3.656794 3.655220 3.284036 3.435137 22 H 2.924691 3.677964 3.676940 2.924324 2.818470 23 H 4.361560 4.653125 4.651507 4.361031 4.428680 6 7 8 9 10 6 H 0.000000 7 C 3.845006 0.000000 8 H 4.788911 1.073184 0.000000 9 C 3.359262 1.399359 2.260746 0.000000 10 H 3.983710 2.260490 2.828839 1.073286 0.000000 11 H 2.492487 3.637195 4.423713 2.535229 2.413781 12 H 4.284556 2.537396 2.414644 3.638526 4.425494 13 C 3.477515 3.101021 3.413777 2.730675 2.701273 14 H 4.311441 3.292839 3.458549 2.757888 2.328998 15 H 3.812069 4.182127 4.470402 3.782096 3.681995 16 C 3.993392 2.731956 2.701161 3.101776 3.415633 17 H 4.936659 2.759405 2.329275 3.294486 3.461202 18 H 4.495792 3.783771 3.682575 4.182667 4.471956 19 O 3.963366 1.411342 2.063500 2.291450 3.292992 20 O 3.144736 2.291402 3.293355 1.411576 2.063495 21 C 3.434532 2.304681 3.241480 2.304794 3.241238 22 H 2.818138 2.951483 3.922025 2.951491 3.922137 23 H 4.428096 3.063675 3.844724 3.063933 3.844260 11 12 13 14 15 11 H 0.000000 12 H 4.860190 0.000000 13 C 2.209869 3.518544 0.000000 14 H 2.500099 4.182516 1.105692 0.000000 15 H 2.594136 4.217077 1.111279 1.762857 0.000000 16 C 3.518687 2.209880 1.542555 2.189044 2.177722 17 H 4.183070 2.499660 2.189080 2.313976 2.892939 18 H 4.216772 2.594830 2.177700 2.892977 2.273802 19 O 4.448099 2.911926 4.303805 4.630183 5.326606 20 O 2.910456 4.449546 3.864361 4.006979 4.803894 21 C 4.052129 4.053458 4.639263 4.964173 5.598829 22 H 4.105126 4.105892 4.816294 5.346338 5.643381 23 H 4.930044 4.931437 5.612836 5.814167 6.604840 16 17 18 19 20 16 C 0.000000 17 H 1.105696 0.000000 18 H 1.111297 1.762866 0.000000 19 O 3.864863 4.007627 4.804914 0.000000 20 O 4.304813 4.631908 5.327382 2.328507 0.000000 21 C 4.639948 4.965270 5.599631 1.453110 1.453013 22 H 4.816705 5.347014 5.643839 2.083329 2.083355 23 H 5.613583 5.815389 6.605749 2.074625 2.074561 21 22 23 21 C 0.000000 22 H 1.097857 0.000000 23 H 1.097153 1.865074 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 0.600771 -0.705123 1.452057 2 6 0 0.991796 -1.356914 0.290339 3 6 0 0.989507 1.356481 0.291643 4 6 0 0.599915 0.702815 1.452957 5 1 0 0.139129 -1.251302 2.269390 6 1 0 0.137940 1.247468 2.271086 7 6 0 -0.622453 -0.698790 -0.956600 8 1 0 -0.294188 -1.412876 -1.687386 9 6 0 -0.622569 0.700568 -0.954928 10 1 0 -0.295982 1.415962 -1.685335 11 1 0 0.834929 2.429970 0.190609 12 1 0 0.837728 -2.430218 0.187257 13 6 0 2.080442 0.772347 -0.573919 14 1 0 2.017445 1.158433 -1.608097 15 1 0 3.053723 1.138628 -0.182123 16 6 0 2.081720 -0.770207 -0.574593 17 1 0 2.019504 -1.155542 -1.609102 18 1 0 3.055592 -1.135173 -0.182987 19 8 0 -1.748832 -1.164465 -0.245050 20 8 0 -1.749722 1.164041 -0.242703 21 6 0 -2.404107 -0.000978 0.328049 22 1 0 -2.237901 -0.002092 1.413251 23 1 0 -3.449625 -0.001046 -0.004573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533904 1.0813905 0.9942391 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 658.5991012783 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485112478 A.U. after 15 cycles NFock= 15 Conv=0.38D-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 1.27D-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 4.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.31D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16394 -19.16387 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18715 -10.18711 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 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 -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01912 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47749 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58338 0.60444 0.64149 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72660 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77588 0.80106 0.81626 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84879 0.86325 0.86489 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89327 0.90781 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98252 1.02984 Alpha virt. eigenvalues -- 1.06449 1.08623 1.12204 1.14494 1.14723 Alpha virt. eigenvalues -- 1.19655 1.22465 1.23172 1.24550 1.29745 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43124 1.44009 1.46358 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54390 1.58071 1.63308 Alpha virt. eigenvalues -- 1.65285 1.65744 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85416 1.86718 1.89053 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97108 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01698 2.02783 2.02908 2.07052 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15212 2.17237 2.19874 2.24158 Alpha virt. eigenvalues -- 2.24886 2.28815 2.29745 2.31930 2.32807 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44794 2.45852 Alpha virt. eigenvalues -- 2.46220 2.51500 2.54840 2.59469 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69544 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75552 2.83975 2.85337 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01600 4.11847 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28716 4.38998 4.42128 4.46472 Alpha virt. eigenvalues -- 4.52188 4.64570 4.89259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882248 0.528137 -0.040438 0.551378 0.368946 -0.050655 2 C 0.528137 5.034084 -0.023547 -0.040515 -0.050526 0.005938 3 C -0.040438 -0.023547 5.034370 0.527865 0.005937 -0.050513 4 C 0.551378 -0.040515 0.527865 4.882943 -0.050687 0.368958 5 H 0.368946 -0.050526 0.005937 -0.050687 0.612743 -0.007235 6 H -0.050655 0.005938 -0.050513 0.368958 -0.007235 0.612687 7 C -0.021603 0.158931 -0.012683 -0.036161 0.000661 0.000523 8 H 0.000157 -0.034786 0.002271 0.001390 -0.000176 0.000013 9 C -0.036009 -0.012604 0.159237 -0.021818 0.000525 0.000653 10 H 0.001384 0.002267 -0.034911 0.000180 0.000013 -0.000176 11 H 0.006847 0.000280 0.361973 -0.036887 -0.000140 -0.007364 12 H -0.036894 0.361987 0.000277 0.006847 -0.007365 -0.000140 13 C -0.029299 -0.038526 0.365796 -0.024921 -0.000132 0.005176 14 H 0.000771 0.002021 -0.039184 0.004051 0.000015 -0.000175 15 H 0.002364 0.002070 -0.032987 -0.006285 0.000006 -0.000024 16 C -0.024948 0.365998 -0.038486 -0.029305 0.005177 -0.000131 17 H 0.004047 -0.039143 0.002018 0.000771 -0.000175 0.000015 18 H -0.006293 -0.033061 0.002076 0.002367 -0.000024 0.000005 19 O 0.003090 -0.032916 -0.000171 0.002970 0.000090 -0.000045 20 O 0.002937 -0.000162 -0.033012 0.003106 -0.000046 0.000099 21 C -0.000113 0.000365 0.000363 -0.000100 -0.000235 -0.000234 22 H -0.000755 0.001399 0.001406 -0.000772 0.001129 0.001126 23 H 0.000461 -0.000134 -0.000134 0.000463 -0.000005 -0.000005 7 8 9 10 11 12 1 C -0.021603 0.000157 -0.036009 0.001384 0.006847 -0.036894 2 C 0.158931 -0.034786 -0.012604 0.002267 0.000280 0.361987 3 C -0.012683 0.002271 0.159237 -0.034911 0.361973 0.000277 4 C -0.036161 0.001390 -0.021818 0.000180 -0.036887 0.006847 5 H 0.000661 -0.000176 0.000525 0.000013 -0.000140 -0.007365 6 H 0.000523 0.000013 0.000653 -0.000176 -0.007364 -0.000140 7 C 4.931838 0.367995 0.471512 -0.040658 0.001644 -0.014456 8 H 0.367995 0.562601 -0.040686 -0.001619 -0.000062 -0.000537 9 C 0.471512 -0.040686 4.932170 0.367975 -0.014523 0.001631 10 H -0.040658 -0.001619 0.367975 0.562733 -0.000553 -0.000062 11 H 0.001644 -0.000062 -0.014523 -0.000553 0.607352 -0.000004 12 H -0.014456 -0.000537 0.001631 -0.000062 -0.000004 0.607339 13 C -0.013008 0.000145 -0.025247 -0.002555 -0.051157 0.005494 14 H 0.000643 -0.000588 -0.006427 0.008641 -0.001358 -0.000179 15 H 0.000493 0.000025 0.002914 -0.000344 -0.000904 -0.000119 16 C -0.025039 -0.002545 -0.012953 0.000139 0.005492 -0.051183 17 H -0.006430 0.008623 0.000639 -0.000585 -0.000179 -0.001372 18 H 0.002905 -0.000344 0.000493 0.000025 -0.000119 -0.000891 19 O 0.226638 -0.034809 -0.036311 0.002058 -0.000020 0.001668 20 O -0.036297 0.002058 0.226559 -0.034809 0.001669 -0.000020 21 C -0.053321 0.005554 -0.053356 0.005550 -0.000119 -0.000118 22 H 0.003756 -0.000344 0.003743 -0.000345 -0.000006 -0.000006 23 H 0.004151 0.000066 0.004164 0.000067 0.000001 0.000001 13 14 15 16 17 18 1 C -0.029299 0.000771 0.002364 -0.024948 0.004047 -0.006293 2 C -0.038526 0.002021 0.002070 0.365998 -0.039143 -0.033061 3 C 0.365796 -0.039184 -0.032987 -0.038486 0.002018 0.002076 4 C -0.024921 0.004051 -0.006285 -0.029305 0.000771 0.002367 5 H -0.000132 0.000015 0.000006 0.005177 -0.000175 -0.000024 6 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000005 7 C -0.013008 0.000643 0.000493 -0.025039 -0.006430 0.002905 8 H 0.000145 -0.000588 0.000025 -0.002545 0.008623 -0.000344 9 C -0.025247 -0.006427 0.002914 -0.012953 0.000639 0.000493 10 H -0.002555 0.008641 -0.000344 0.000139 -0.000585 0.000025 11 H -0.051157 -0.001358 -0.000904 0.005492 -0.000179 -0.000119 12 H 0.005494 -0.000179 -0.000119 -0.051183 -0.001372 -0.000891 13 C 5.086296 0.358998 0.363266 0.334343 -0.030671 -0.035463 14 H 0.358998 0.627295 -0.042672 -0.030686 -0.012257 0.004908 15 H 0.363266 -0.042672 0.608882 -0.035412 0.004902 -0.011028 16 C 0.334343 -0.030686 -0.035412 5.085848 0.359031 0.363312 17 H -0.030671 -0.012257 0.004902 0.359031 0.627250 -0.042691 18 H -0.035463 0.004908 -0.011028 0.363312 -0.042691 0.608968 19 O 0.000258 -0.000005 -0.000001 0.000861 0.000186 -0.000042 20 O 0.000870 0.000187 -0.000042 0.000256 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000033 -0.000011 0.000001 22 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 23 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 19 20 21 22 23 1 C 0.003090 0.002937 -0.000113 -0.000755 0.000461 2 C -0.032916 -0.000162 0.000365 0.001399 -0.000134 3 C -0.000171 -0.033012 0.000363 0.001406 -0.000134 4 C 0.002970 0.003106 -0.000100 -0.000772 0.000463 5 H 0.000090 -0.000046 -0.000235 0.001129 -0.000005 6 H -0.000045 0.000099 -0.000234 0.001126 -0.000005 7 C 0.226638 -0.036297 -0.053321 0.003756 0.004151 8 H -0.034809 0.002058 0.005554 -0.000344 0.000066 9 C -0.036311 0.226559 -0.053356 0.003743 0.004164 10 H 0.002058 -0.034809 0.005550 -0.000345 0.000067 11 H -0.000020 0.001669 -0.000119 -0.000006 0.000001 12 H 0.001668 -0.000020 -0.000118 -0.000006 0.000001 13 C 0.000258 0.000870 -0.000034 -0.000039 0.000005 14 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 15 H -0.000001 -0.000042 0.000001 0.000002 0.000000 16 C 0.000861 0.000256 -0.000033 -0.000039 0.000005 17 H 0.000186 -0.000005 -0.000011 -0.000003 0.000000 18 H -0.000042 -0.000001 0.000001 0.000002 0.000000 19 O 8.234479 -0.040873 0.250593 -0.044656 -0.037537 20 O -0.040873 8.234700 0.250689 -0.044657 -0.037555 21 C 0.250593 0.250689 4.669242 0.361533 0.355661 22 H -0.044656 -0.044657 0.361533 0.626081 -0.059681 23 H -0.037537 -0.037555 0.355661 -0.059681 0.620096 Mulliken charges: 1 1 C -0.105760 2 C -0.157556 3 C -0.157523 4 C -0.105837 5 H 0.121503 6 H 0.121505 7 C 0.087966 8 H 0.165598 9 C 0.087719 10 H 0.165585 11 H 0.128135 12 H 0.128101 13 C -0.269595 14 H 0.126015 15 H 0.144892 16 C -0.269702 17 H 0.126041 18 H 0.144896 19 O -0.495506 20 O -0.495650 21 C 0.208131 22 H 0.151129 23 H 0.149911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015743 2 C -0.029455 3 C -0.029388 4 C 0.015668 7 C 0.253564 9 C 0.253304 13 C 0.001312 16 C 0.001235 19 O -0.495506 20 O -0.495650 21 C 0.509171 APT charges: 1 1 C -0.497326 2 C -0.481962 3 C -0.482328 4 C -0.497543 5 H 0.489209 6 H 0.489226 7 C -0.353581 8 H 0.483071 9 C -0.353881 10 H 0.483294 11 H 0.466555 12 H 0.466494 13 C -0.945749 14 H 0.407666 15 H 0.558188 16 C -0.946045 17 H 0.407830 18 H 0.558174 19 O -0.332836 20 O -0.333138 21 C -0.524164 22 H 0.304486 23 H 0.634361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008117 2 C -0.015468 3 C -0.015773 4 C -0.008317 7 C 0.129490 9 C 0.129413 13 C 0.020105 16 C 0.019959 19 O -0.332836 20 O -0.333138 21 C 0.414683 Electronic spatial extent (au): = 1410.9363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0002 Z= -0.6646 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6238 YY= -66.2818 ZZ= -62.7816 XY= 0.0053 XZ= -3.8739 YZ= -0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0614 YY= -1.7194 ZZ= 1.7808 XY= 0.0053 XZ= -3.8739 YZ= -0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3745 YYY= 0.0093 ZZZ= -3.1477 XYY= 4.3884 XXY= -0.0160 XXZ= 2.3007 XZZ= -9.8004 YZZ= -0.0080 YYZ= -2.9595 XYZ= 0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7473 YYYY= -455.1783 ZZZZ= -374.1965 XXXY= 0.0687 XXXZ= -9.5869 YYYX= -0.0101 YYYZ= -0.0041 ZZZX= -10.5918 ZZZY= 0.0162 XXYY= -266.3906 XXZZ= -239.5966 YYZZ= -133.3004 XXYZ= -0.0074 YYXZ= -2.6235 ZZXY= -0.0058 N-N= 6.585991012783D+02 E-N=-2.482267148952D+03 KE= 4.957890838655D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.813 -0.034 173.592 16.426 0.034 165.679 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 0.004942615 0.015246227 0.013703315 2 6 -0.011023579 0.001676259 -0.018255927 3 6 -0.011007808 -0.001637007 -0.018237217 4 6 0.005010814 -0.015231462 0.013695407 5 1 -0.001472787 -0.000388627 -0.000145463 6 1 -0.001483605 0.000387100 -0.000139253 7 6 -0.004292320 -0.014636418 0.020466376 8 1 -0.000375221 0.003913097 -0.011793039 9 6 -0.004301635 0.014609980 0.020471198 10 1 -0.000362280 -0.003924072 -0.011758472 11 1 0.001646625 0.000132142 0.003606707 12 1 0.001648395 -0.000173792 0.003615624 13 6 0.014038942 0.008937502 -0.000096940 14 1 -0.000765176 0.000224367 0.004951954 15 1 -0.005673269 -0.002520281 -0.003747509 16 6 0.014047205 -0.008910724 -0.000112689 17 1 -0.000762455 -0.000223626 0.004956256 18 1 -0.005671788 0.002512136 -0.003754231 19 8 -0.003995389 0.018069058 -0.000451906 20 8 -0.003968252 -0.018082861 -0.000491221 21 6 0.022884099 0.000033773 -0.021287720 22 1 -0.008496847 -0.000002848 -0.002826381 23 1 -0.000566286 -0.000009920 0.007631134 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884099 RMS 0.009294671 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480317 RMS 0.003590838 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 --- -0.04159 0.00021 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 0.04644 0.05189 Eigenvalues --- 0.05196 0.05538 0.07205 0.07278 0.07505 Eigenvalues --- 0.07650 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12701 0.14579 0.18653 0.19122 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32177 0.32741 0.33971 0.35265 0.35279 Eigenvalues --- 0.35973 0.36063 0.37417 0.38794 0.39132 Eigenvalues --- 0.41545 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55226 -0.55142 0.18639 -0.18632 -0.14248 D63 R13 D33 D3 D34 1 0.14223 0.13195 -0.12189 0.12181 -0.12042 RFO step: Lambda0=4.213315861D-03 Lambda=-1.19712396D-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)= 0.03929457 RMS(Int)= 0.00049600 Iteration 2 RMS(Cart)= 0.00048804 RMS(Int)= 0.00016067 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62347 0.01191 0.00000 -0.00447 -0.00461 2.61886 R2 2.66062 -0.01156 0.00000 0.00281 0.00252 2.66314 R3 2.05230 0.00071 0.00000 0.00191 0.00191 2.05420 R4 4.05027 0.00084 0.00000 0.18311 0.18323 4.23350 R5 2.05828 -0.00040 0.00000 -0.00071 -0.00071 2.05757 R6 2.85359 0.00361 0.00000 0.00568 0.00563 2.85922 R7 2.62373 0.01190 0.00000 -0.00458 -0.00471 2.61902 R8 4.04549 0.00085 0.00000 0.18409 0.18421 4.22970 R9 2.05840 -0.00044 0.00000 -0.00078 -0.00078 2.05761 R10 2.85377 0.00360 0.00000 0.00559 0.00555 2.85932 R11 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R12 2.02802 0.00531 0.00000 0.00891 0.00891 2.03694 R13 2.64441 0.00246 0.00000 -0.02294 -0.02278 2.62162 R14 2.66705 -0.00893 0.00000 -0.03069 -0.03077 2.63628 R15 2.02822 0.00528 0.00000 0.00882 0.00882 2.03703 R16 2.66749 -0.00894 0.00000 -0.03086 -0.03094 2.63655 R17 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R18 2.10001 -0.00712 0.00000 -0.01744 -0.01744 2.08257 R19 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R20 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R21 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R22 2.74598 -0.01548 0.00000 -0.04372 -0.04351 2.70247 R23 2.74580 -0.01548 0.00000 -0.04365 -0.04344 2.70235 R24 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 A1 2.06032 -0.00029 0.00000 0.00496 0.00480 2.06512 A2 2.10992 -0.00012 0.00000 -0.00752 -0.00761 2.10231 A3 2.09691 0.00015 0.00000 -0.00213 -0.00225 2.09466 A4 1.70171 0.00253 0.00000 0.00335 0.00336 1.70507 A5 2.09671 -0.00076 0.00000 -0.00758 -0.00773 2.08898 A6 2.09461 0.00006 0.00000 0.00580 0.00595 2.10056 A7 1.71225 0.00001 0.00000 0.00314 0.00333 1.71558 A8 1.66200 0.00102 0.00000 -0.01258 -0.01275 1.64925 A9 2.01612 -0.00078 0.00000 0.00427 0.00426 2.02038 A10 1.70268 0.00253 0.00000 0.00314 0.00316 1.70584 A11 2.09641 -0.00077 0.00000 -0.00750 -0.00764 2.08877 A12 2.09441 0.00007 0.00000 0.00589 0.00604 2.10045 A13 1.71235 0.00002 0.00000 0.00301 0.00320 1.71555 A14 1.66265 0.00101 0.00000 -0.01276 -0.01292 1.64973 A15 2.01591 -0.00079 0.00000 0.00431 0.00430 2.02021 A16 2.06019 -0.00031 0.00000 0.00495 0.00479 2.06498 A17 2.09701 0.00015 0.00000 -0.00218 -0.00230 2.09471 A18 2.10990 -0.00011 0.00000 -0.00749 -0.00757 2.10233 A19 1.53226 0.00227 0.00000 0.00160 0.00077 1.53304 A20 1.88223 -0.00063 0.00000 -0.00884 -0.00862 1.87361 A21 1.77875 0.00557 0.00000 0.01674 0.01665 1.79540 A22 2.29994 -0.00319 0.00000 -0.03824 -0.03832 2.26162 A23 1.94753 0.00302 0.00000 0.03830 0.03843 1.98596 A24 1.90634 -0.00305 0.00000 -0.00138 -0.00146 1.90488 A25 1.88286 -0.00060 0.00000 -0.00886 -0.00864 1.87422 A26 1.53370 0.00226 0.00000 0.00118 0.00034 1.53404 A27 1.77920 0.00557 0.00000 0.01661 0.01653 1.79573 A28 2.29924 -0.00320 0.00000 -0.03806 -0.03815 2.26109 A29 1.90605 -0.00307 0.00000 -0.00134 -0.00142 1.90463 A30 1.94711 0.00302 0.00000 0.03841 0.03854 1.98565 A31 1.93892 -0.00149 0.00000 -0.00833 -0.00826 1.93066 A32 1.87877 0.00169 0.00000 0.00317 0.00323 1.88200 A33 1.96888 -0.00150 0.00000 -0.00031 -0.00051 1.96837 A34 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A35 1.92711 0.00171 0.00000 0.00918 0.00917 1.93628 A36 1.90607 0.00023 0.00000 -0.00330 -0.00316 1.90291 A37 1.96892 -0.00151 0.00000 -0.00032 -0.00052 1.96840 A38 1.93894 -0.00148 0.00000 -0.00834 -0.00826 1.93068 A39 1.87872 0.00170 0.00000 0.00321 0.00326 1.88198 A40 1.92715 0.00171 0.00000 0.00918 0.00916 1.93632 A41 1.90603 0.00023 0.00000 -0.00331 -0.00317 1.90286 A42 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A43 1.86978 0.00119 0.00000 -0.00283 -0.00284 1.86694 A44 1.86978 0.00120 0.00000 -0.00279 -0.00280 1.86698 A45 1.85874 0.00363 0.00000 0.01215 0.01206 1.87079 A46 1.89734 0.00171 0.00000 0.01536 0.01505 1.91238 A47 1.88610 0.00076 0.00000 0.01879 0.01840 1.90450 A48 1.89749 0.00171 0.00000 0.01533 0.01502 1.91251 A49 1.88613 0.00076 0.00000 0.01879 0.01840 1.90453 A50 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95708 D1 -1.13606 0.00078 0.00000 -0.00667 -0.00646 -1.14252 D2 -2.95009 -0.00062 0.00000 -0.01039 -0.01034 -2.96044 D3 0.61790 0.00355 0.00000 -0.01806 -0.01803 0.59987 D4 1.81426 -0.00074 0.00000 -0.03453 -0.03438 1.77989 D5 0.00023 -0.00214 0.00000 -0.03826 -0.03826 -0.03803 D6 -2.71497 0.00202 0.00000 -0.04593 -0.04594 -2.76091 D7 0.00061 0.00000 0.00000 -0.00006 -0.00006 0.00055 D8 2.95216 -0.00155 0.00000 -0.02843 -0.02856 2.92361 D9 -2.95120 0.00154 0.00000 0.02822 0.02834 -2.92285 D10 0.00036 -0.00001 0.00000 -0.00015 -0.00015 0.00021 D11 -2.95442 -0.00331 0.00000 -0.04672 -0.04667 -3.00109 D12 0.99923 -0.00063 0.00000 -0.00384 -0.00373 0.99551 D13 -1.00662 0.00049 0.00000 -0.00650 -0.00626 -1.01289 D14 -0.82480 -0.00347 0.00000 -0.05300 -0.05304 -0.87784 D15 3.12886 -0.00079 0.00000 -0.01011 -0.01009 3.11876 D16 1.12300 0.00034 0.00000 -0.01277 -0.01263 1.11037 D17 1.21270 -0.00406 0.00000 -0.05066 -0.05073 1.16197 D18 -1.11684 -0.00138 0.00000 -0.00777 -0.00778 -1.12462 D19 -3.12269 -0.00025 0.00000 -0.01044 -0.01031 -3.13301 D20 -0.58829 -0.00301 0.00000 0.01879 0.01871 -0.56959 D21 -2.76301 -0.00298 0.00000 0.01336 0.01340 -2.74961 D22 1.51568 -0.00251 0.00000 0.01663 0.01664 1.53232 D23 1.18816 0.00060 0.00000 0.01629 0.01609 1.20425 D24 -0.98655 0.00063 0.00000 0.01087 0.01078 -0.97577 D25 -2.99105 0.00109 0.00000 0.01414 0.01402 -2.97703 D26 2.96085 0.00097 0.00000 0.01428 0.01416 2.97501 D27 0.78614 0.00101 0.00000 0.00885 0.00885 0.79498 D28 -1.21836 0.00147 0.00000 0.01212 0.01209 -1.20627 D29 1.13654 -0.00080 0.00000 0.00645 0.00625 1.14279 D30 -1.81354 0.00073 0.00000 0.03442 0.03427 -1.77928 D31 2.95122 0.00060 0.00000 0.00992 0.00987 2.96109 D32 0.00113 0.00214 0.00000 0.03789 0.03789 0.03902 D33 -0.61873 -0.00355 0.00000 0.01815 0.01812 -0.60061 D34 2.71437 -0.00202 0.00000 0.04612 0.04614 2.76050 D35 -0.99949 0.00063 0.00000 0.00377 0.00367 -0.99582 D36 2.95417 0.00331 0.00000 0.04670 0.04665 3.00082 D37 1.00649 -0.00050 0.00000 0.00643 0.00619 1.01268 D38 -3.12907 0.00079 0.00000 0.01004 0.01002 -3.11905 D39 0.82459 0.00347 0.00000 0.05297 0.05301 0.87760 D40 -1.12310 -0.00034 0.00000 0.01269 0.01255 -1.11055 D41 1.11669 0.00138 0.00000 0.00772 0.00773 1.12442 D42 -1.21283 0.00407 0.00000 0.05065 0.05071 -1.16212 D43 3.12266 0.00025 0.00000 0.01037 0.01025 3.13292 D44 2.76306 0.00298 0.00000 -0.01343 -0.01347 2.74958 D45 -1.51560 0.00251 0.00000 -0.01671 -0.01672 -1.53232 D46 0.58844 0.00301 0.00000 -0.01888 -0.01880 0.56965 D47 0.98511 -0.00062 0.00000 -0.01062 -0.01054 0.97457 D48 2.98964 -0.00109 0.00000 -0.01390 -0.01378 2.97585 D49 -1.18950 -0.00058 0.00000 -0.01607 -0.01586 -1.20537 D50 -0.78798 -0.00100 0.00000 -0.00839 -0.00838 -0.79636 D51 1.21655 -0.00147 0.00000 -0.01166 -0.01163 1.20492 D52 -2.96259 -0.00097 0.00000 -0.01383 -0.01371 -2.97630 D53 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D54 1.80874 0.00092 0.00000 -0.02796 -0.02763 1.78111 D55 -1.92036 -0.00472 0.00000 -0.01427 -0.01422 -1.93458 D56 -1.80615 -0.00093 0.00000 0.02736 0.02703 -1.77912 D57 0.00246 -0.00001 0.00000 -0.00062 -0.00062 0.00184 D58 2.55654 -0.00564 0.00000 0.01307 0.01279 2.56934 D59 1.91993 0.00471 0.00000 0.01445 0.01440 1.93433 D60 -2.55464 0.00563 0.00000 -0.01354 -0.01326 -2.56790 D61 -0.00056 0.00000 0.00000 0.00015 0.00015 -0.00040 D62 1.89203 0.00058 0.00000 0.01080 0.01088 1.90291 D63 -2.77921 0.00602 0.00000 0.02805 0.02814 -2.75107 D64 -0.09602 -0.00018 0.00000 0.01334 0.01324 -0.08278 D65 -1.89195 -0.00060 0.00000 -0.01098 -0.01106 -1.90301 D66 0.09691 0.00019 0.00000 -0.01358 -0.01349 0.08342 D67 2.77763 -0.00602 0.00000 -0.02777 -0.02786 2.74977 D68 0.00005 0.00000 0.00000 0.00007 0.00007 0.00011 D69 2.18119 -0.00176 0.00000 -0.00406 -0.00413 2.17706 D70 -2.08823 -0.00132 0.00000 -0.00151 -0.00155 -2.08979 D71 -2.18101 0.00176 0.00000 0.00418 0.00425 -2.17676 D72 0.00014 0.00000 0.00000 0.00005 0.00005 0.00019 D73 2.01389 0.00044 0.00000 0.00260 0.00263 2.01653 D74 2.08840 0.00132 0.00000 0.00161 0.00165 2.09005 D75 -2.01364 -0.00044 0.00000 -0.00252 -0.00255 -2.01619 D76 0.00012 0.00000 0.00000 0.00003 0.00003 0.00015 D77 0.15243 0.00083 0.00000 -0.02003 -0.02003 0.13240 D78 -1.88923 -0.00396 0.00000 -0.05217 -0.05239 -1.94162 D79 2.17530 0.00393 0.00000 0.01708 0.01735 2.19265 D80 -0.15276 -0.00084 0.00000 0.02011 0.02012 -0.13264 D81 1.88880 0.00395 0.00000 0.05227 0.05249 1.94130 D82 -2.17561 -0.00393 0.00000 -0.01699 -0.01726 -2.19287 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190732 0.001800 NO RMS Displacement 0.039250 0.001200 NO Predicted change in Energy=-4.007501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.611972 0.896230 0.033113 2 6 0 -4.235792 0.239723 -1.127938 3 6 0 -4.237792 2.963853 -1.126451 4 6 0 -4.612703 2.305503 0.034069 5 1 0 -5.088635 0.351663 0.844217 6 1 0 -5.089745 2.848514 0.845976 7 6 0 -5.941410 0.909065 -2.416996 8 1 0 -5.588202 0.223176 -3.169771 9 6 0 -5.941586 2.296367 -2.415392 10 1 0 -5.589765 2.983680 -3.167590 11 1 0 -4.389747 4.038834 -1.209534 12 1 0 -4.387095 -0.835182 -1.212872 13 6 0 -3.171171 2.379256 -2.026446 14 1 0 -3.268789 2.772930 -3.049278 15 1 0 -2.193042 2.739136 -1.668311 16 6 0 -3.169999 0.826822 -2.027202 17 1 0 -3.266828 0.433956 -3.050417 18 1 0 -2.191353 0.468121 -1.669260 19 8 0 -7.058028 0.450667 -1.717553 20 8 0 -7.058815 2.752580 -1.715205 21 6 0 -7.710898 1.600884 -1.173586 22 1 0 -7.607908 1.599735 -0.081604 23 1 0 -8.762702 1.600836 -1.490038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385840 0.000000 3 C 2.399930 2.724131 0.000000 4 C 1.409273 2.399952 1.385926 0.000000 5 H 1.087038 2.151574 3.380977 2.168027 0.000000 6 H 2.168047 3.381030 2.151650 1.087025 2.496852 7 C 2.787580 2.240272 2.964789 3.118208 3.416641 8 H 3.415332 2.449156 3.675605 3.943637 4.046996 9 C 3.118242 2.965983 2.238263 2.786731 3.890302 10 H 3.944366 3.677325 2.448361 3.415434 4.824234 11 H 3.386667 3.803104 1.088842 2.144923 4.278033 12 H 2.144956 1.088819 3.802950 3.386689 2.476363 13 C 2.918400 2.553103 1.513085 2.515785 4.003562 14 H 3.850621 3.323219 2.161639 3.395824 4.932918 15 H 3.484590 3.272903 2.127231 2.990133 4.516335 16 C 2.515751 1.513036 2.553123 2.918344 3.485971 17 H 3.395771 2.161606 3.323371 3.850729 4.300456 18 H 2.990108 2.127188 3.272802 3.484284 3.837365 19 O 3.040813 2.890875 3.823511 3.533866 3.232797 20 O 3.534076 3.824760 2.889540 3.040280 4.024507 21 C 3.399412 3.732453 3.731270 3.399078 3.536714 22 H 3.079563 3.783597 3.782883 3.079406 2.959993 23 H 4.477166 4.740955 4.739707 4.476823 4.528570 6 7 8 9 10 6 H 0.000000 7 C 3.890217 0.000000 8 H 4.823597 1.077900 0.000000 9 C 3.415702 1.387303 2.234298 0.000000 10 H 4.046851 2.234070 2.760505 1.077951 0.000000 11 H 2.476284 3.696089 4.453995 2.626497 2.527326 12 H 4.278106 2.628347 2.528287 3.697174 4.455451 13 C 3.485963 3.160414 3.434809 2.798812 2.741739 14 H 4.300535 3.319138 3.448977 2.787969 2.333526 15 H 3.837250 4.237918 4.484590 3.847825 3.720936 16 C 4.003475 2.799897 2.741817 3.161004 3.436246 17 H 4.933051 2.789325 2.333977 3.320566 3.451210 18 H 4.515901 3.849216 3.721575 4.238330 4.485781 19 O 4.024362 1.395058 2.078720 2.267164 3.267194 20 O 3.232042 2.267080 3.267468 1.395203 2.078686 21 C 3.536334 2.270633 3.223146 2.270737 3.222947 22 H 2.959899 2.950982 3.938388 2.951015 3.938466 23 H 4.528165 3.049178 3.846674 3.049383 3.846292 11 12 13 14 15 11 H 0.000000 12 H 4.874018 0.000000 13 C 2.215056 3.531711 0.000000 14 H 2.498743 4.200175 1.100316 0.000000 15 H 2.593299 4.218654 1.102048 1.750841 0.000000 16 C 3.531768 2.215111 1.552434 2.200394 2.177198 17 H 4.200588 2.498456 2.200422 2.338975 2.894320 18 H 4.218326 2.593872 2.177168 2.894385 2.271016 19 O 4.500306 3.006990 4.350003 4.639476 5.376579 20 O 3.005675 4.501384 3.917910 4.018018 4.866018 21 C 4.120066 4.121119 4.684268 4.962283 5.655715 22 H 4.192612 4.193115 4.906597 5.386226 5.756444 23 H 5.014504 5.015669 5.670881 5.829933 6.669928 16 17 18 19 20 16 C 0.000000 17 H 1.100313 0.000000 18 H 1.102060 1.750831 0.000000 19 O 3.918437 4.018706 4.866946 0.000000 20 O 4.350721 4.640902 5.377086 2.301914 0.000000 21 C 4.684827 4.963262 5.656344 1.430084 1.430024 22 H 4.906911 5.386822 5.756758 2.073416 2.073453 23 H 5.671505 5.831039 6.670666 2.068953 2.068923 21 22 23 21 C 0.000000 22 H 1.096828 0.000000 23 H 1.098377 1.821328 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 0.700572 -0.705405 1.465238 2 6 0 1.043168 -1.362231 0.294016 3 6 0 1.041483 1.361899 0.294898 4 6 0 0.700009 0.703868 1.465872 5 1 0 0.247360 -1.249727 2.289837 6 1 0 0.246550 1.247124 2.291020 7 6 0 -0.698721 -0.693017 -0.945660 8 1 0 -0.367359 -1.379124 -1.708107 9 6 0 -0.698713 0.694285 -0.944388 10 1 0 -0.368583 1.381380 -1.706552 11 1 0 0.887310 2.436876 0.215954 12 1 0 0.889380 -2.437140 0.213727 13 6 0 2.081743 0.776972 -0.635233 14 1 0 1.954813 1.170412 -1.654934 15 1 0 3.069795 1.136834 -0.305441 16 6 0 2.082739 -0.775461 -0.635646 17 1 0 1.956507 -1.168563 -1.655560 18 1 0 3.071230 -1.134181 -0.305886 19 8 0 -1.794824 -1.151129 -0.214308 20 8 0 -1.795315 1.150785 -0.212498 21 6 0 -2.431679 -0.000712 0.347917 22 1 0 -2.297352 -0.001610 1.436488 23 1 0 -3.492142 -0.000723 0.061819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376684 1.0404219 0.9659460 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 653.9138859058 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000124 -0.013855 0.000046 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121205 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002920426 0.004704252 0.004935778 2 6 -0.004628869 0.000743014 -0.006809332 3 6 -0.004605533 -0.000717959 -0.006790302 4 6 0.002941775 -0.004702755 0.004935490 5 1 -0.000905802 -0.000057066 -0.000293450 6 1 -0.000910304 0.000056577 -0.000292794 7 6 -0.000419920 -0.006647193 0.006956409 8 1 -0.000172850 0.002437441 -0.004647554 9 6 -0.000455546 0.006627178 0.006945212 10 1 -0.000153120 -0.002437840 -0.004632498 11 1 0.000901286 0.000164725 0.001922927 12 1 0.000907825 -0.000178244 0.001931748 13 6 0.004720852 0.002885085 0.000219210 14 1 -0.000432165 0.000036887 0.001383952 15 1 -0.001480738 -0.000609284 -0.001110397 16 6 0.004722267 -0.002878831 0.000216872 17 1 -0.000432311 -0.000034547 0.001383873 18 1 -0.001480223 0.000604860 -0.001113299 19 8 -0.001788062 0.004430506 -0.000186415 20 8 -0.001784180 -0.004433601 -0.000190302 21 6 0.005967334 0.000010490 -0.006585418 22 1 -0.002965132 -0.000000415 -0.000671209 23 1 -0.000467010 -0.000003282 0.002491501 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956409 RMS 0.003209747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890601 RMS 0.001174942 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 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05188 Eigenvalues --- 0.05193 0.05489 0.07204 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18650 0.19101 Eigenvalues --- 0.23560 0.25518 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35265 0.35279 Eigenvalues --- 0.35973 0.36065 0.37512 0.38794 0.39130 Eigenvalues --- 0.41542 0.41745 0.43864 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55938 -0.55863 0.17963 -0.17959 -0.14584 D63 R13 D33 D3 D34 1 0.14566 0.12718 -0.11967 0.11959 -0.11608 RFO step: Lambda0=5.904826750D-04 Lambda=-2.37049008D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504590 RMS(Int)= 0.00048801 Iteration 2 RMS(Cart)= 0.00053712 RMS(Int)= 0.00009811 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61886 0.00389 0.00000 -0.00440 -0.00444 2.61442 R2 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R3 2.05420 0.00021 0.00000 0.00079 0.00079 2.05499 R4 4.23350 0.00085 0.00000 0.10881 0.10885 4.34235 R5 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R6 2.85922 0.00122 0.00000 0.00303 0.00302 2.86224 R7 2.61902 0.00389 0.00000 -0.00461 -0.00466 2.61436 R8 4.22970 0.00086 0.00000 0.11249 0.11253 4.34223 R9 2.05761 -0.00011 0.00000 -0.00007 -0.00007 2.05755 R10 2.85932 0.00121 0.00000 0.00291 0.00291 2.86222 R11 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R12 2.03694 0.00164 0.00000 0.00465 0.00465 2.04159 R13 2.62162 0.00190 0.00000 -0.00997 -0.00991 2.61172 R14 2.63628 -0.00147 0.00000 -0.01121 -0.01122 2.62506 R15 2.03703 0.00163 0.00000 0.00454 0.00454 2.04157 R16 2.63655 -0.00146 0.00000 -0.01157 -0.01159 2.62497 R17 2.07930 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08257 -0.00187 0.00000 -0.00627 -0.00627 2.07630 R19 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R20 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R21 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R22 2.70247 -0.00359 0.00000 -0.01198 -0.01193 2.69053 R23 2.70235 -0.00359 0.00000 -0.01180 -0.01176 2.69059 R24 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R25 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 A1 2.06512 -0.00011 0.00000 0.00309 0.00304 2.06815 A2 2.10231 -0.00008 0.00000 -0.00570 -0.00587 2.09644 A3 2.09466 0.00005 0.00000 -0.00329 -0.00348 2.09118 A4 1.70507 0.00113 0.00000 0.00283 0.00286 1.70793 A5 2.08898 -0.00032 0.00000 -0.00980 -0.00991 2.07907 A6 2.10056 -0.00011 0.00000 0.00300 0.00306 2.10362 A7 1.71558 0.00006 0.00000 0.01330 0.01339 1.72897 A8 1.64925 0.00032 0.00000 -0.00886 -0.00895 1.64031 A9 2.02038 -0.00020 0.00000 0.00399 0.00402 2.02441 A10 1.70584 0.00112 0.00000 0.00207 0.00210 1.70793 A11 2.08877 -0.00032 0.00000 -0.00959 -0.00969 2.07908 A12 2.10045 -0.00010 0.00000 0.00320 0.00326 2.10370 A13 1.71555 0.00007 0.00000 0.01313 0.01322 1.72877 A14 1.64973 0.00032 0.00000 -0.00938 -0.00946 1.64027 A15 2.02021 -0.00020 0.00000 0.00416 0.00420 2.02440 A16 2.06498 -0.00011 0.00000 0.00325 0.00319 2.06817 A17 2.09471 0.00005 0.00000 -0.00336 -0.00355 2.09117 A18 2.10233 -0.00008 0.00000 -0.00574 -0.00590 2.09642 A19 1.53304 0.00095 0.00000 0.01094 0.01061 1.54364 A20 1.87361 -0.00034 0.00000 -0.00486 -0.00478 1.86883 A21 1.79540 0.00236 0.00000 0.01216 0.01216 1.80756 A22 2.26162 -0.00151 0.00000 -0.03826 -0.03822 2.22340 A23 1.98596 0.00117 0.00000 0.02787 0.02778 2.01374 A24 1.90488 -0.00104 0.00000 0.00214 0.00200 1.90688 A25 1.87422 -0.00033 0.00000 -0.00558 -0.00551 1.86870 A26 1.53404 0.00094 0.00000 0.00973 0.00935 1.54339 A27 1.79573 0.00235 0.00000 0.01185 0.01185 1.80758 A28 2.26109 -0.00151 0.00000 -0.03761 -0.03758 2.22351 A29 1.90463 -0.00104 0.00000 0.00242 0.00230 1.90693 A30 1.98565 0.00117 0.00000 0.02818 0.02814 2.01379 A31 1.93066 -0.00058 0.00000 -0.00578 -0.00575 1.92491 A32 1.88200 0.00060 0.00000 0.00301 0.00303 1.88503 A33 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96857 A34 1.83796 -0.00013 0.00000 0.00027 0.00026 1.83822 A35 1.93628 0.00054 0.00000 0.00179 0.00179 1.93807 A36 1.90291 0.00005 0.00000 0.00059 0.00062 1.90354 A37 1.96840 -0.00044 0.00000 0.00025 0.00016 1.96856 A38 1.93068 -0.00058 0.00000 -0.00581 -0.00578 1.92490 A39 1.88198 0.00060 0.00000 0.00301 0.00303 1.88501 A40 1.93632 0.00054 0.00000 0.00175 0.00176 1.93807 A41 1.90286 0.00004 0.00000 0.00065 0.00068 1.90354 A42 1.83793 -0.00014 0.00000 0.00032 0.00031 1.83824 A43 1.86694 0.00056 0.00000 -0.00231 -0.00275 1.86419 A44 1.86698 0.00056 0.00000 -0.00233 -0.00279 1.86419 A45 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.91238 0.00062 0.00000 0.00451 0.00455 1.91694 A47 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A48 1.91251 0.00062 0.00000 0.00434 0.00438 1.91689 A49 1.90453 0.00032 0.00000 0.00996 0.00990 1.91443 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -1.14252 0.00029 0.00000 -0.00352 -0.00344 -1.14596 D2 -2.96044 -0.00040 0.00000 -0.01827 -0.01820 -2.97863 D3 0.59987 0.00134 0.00000 -0.01154 -0.01153 0.58834 D4 1.77989 -0.00043 0.00000 -0.03411 -0.03405 1.74583 D5 -0.03803 -0.00112 0.00000 -0.04886 -0.04881 -0.08684 D6 -2.76091 0.00062 0.00000 -0.04213 -0.04215 -2.80305 D7 0.00055 0.00000 0.00000 -0.00049 -0.00049 0.00006 D8 2.92361 -0.00073 0.00000 -0.03098 -0.03104 2.89257 D9 -2.92285 0.00073 0.00000 0.03028 0.03034 -2.89251 D10 0.00021 0.00000 0.00000 -0.00021 -0.00020 0.00000 D11 -3.00109 -0.00161 0.00000 -0.04065 -0.04064 -3.04173 D12 0.99551 -0.00028 0.00000 -0.00278 -0.00274 0.99277 D13 -1.01289 -0.00004 0.00000 -0.00873 -0.00856 -1.02144 D14 -0.87784 -0.00164 0.00000 -0.04682 -0.04683 -0.92466 D15 3.11876 -0.00031 0.00000 -0.00895 -0.00893 3.10984 D16 1.11037 -0.00007 0.00000 -0.01490 -0.01474 1.09563 D17 1.16197 -0.00176 0.00000 -0.04238 -0.04242 1.11955 D18 -1.12462 -0.00043 0.00000 -0.00451 -0.00452 -1.12913 D19 -3.13301 -0.00019 0.00000 -0.01046 -0.01034 3.13984 D20 -0.56959 -0.00117 0.00000 0.01193 0.01190 -0.55768 D21 -2.74961 -0.00111 0.00000 0.01393 0.01393 -2.73568 D22 1.53232 -0.00098 0.00000 0.01492 0.01491 1.54723 D23 1.20425 0.00033 0.00000 0.01042 0.01037 1.21462 D24 -0.97577 0.00039 0.00000 0.01242 0.01239 -0.96338 D25 -2.97703 0.00052 0.00000 0.01341 0.01338 -2.96365 D26 2.97501 0.00053 0.00000 0.02158 0.02157 2.99658 D27 0.79498 0.00059 0.00000 0.02358 0.02360 0.81858 D28 -1.20627 0.00072 0.00000 0.02457 0.02458 -1.18169 D29 1.14279 -0.00029 0.00000 0.00332 0.00324 1.14603 D30 -1.77928 0.00043 0.00000 0.03363 0.03357 -1.74571 D31 2.96109 0.00039 0.00000 0.01745 0.01739 2.97847 D32 0.03902 0.00111 0.00000 0.04776 0.04772 0.08673 D33 -0.60061 -0.00134 0.00000 0.01238 0.01236 -0.58825 D34 2.76050 -0.00062 0.00000 0.04268 0.04269 2.80319 D35 -0.99582 0.00027 0.00000 0.00272 0.00268 -0.99314 D36 3.00082 0.00161 0.00000 0.04054 0.04053 3.04136 D37 1.01268 0.00004 0.00000 0.00858 0.00840 1.02108 D38 -3.11905 0.00030 0.00000 0.00890 0.00888 -3.11017 D39 0.87760 0.00164 0.00000 0.04671 0.04673 0.92433 D40 -1.11055 0.00007 0.00000 0.01475 0.01460 -1.09595 D41 1.12442 0.00043 0.00000 0.00441 0.00443 1.12884 D42 -1.16212 0.00177 0.00000 0.04223 0.04228 -1.11985 D43 3.13292 0.00020 0.00000 0.01027 0.01014 -3.14012 D44 2.74958 0.00111 0.00000 -0.01440 -0.01440 2.73518 D45 -1.53232 0.00098 0.00000 -0.01543 -0.01543 -1.54775 D46 0.56965 0.00117 0.00000 -0.01249 -0.01247 0.55718 D47 0.97457 -0.00038 0.00000 -0.01171 -0.01169 0.96288 D48 2.97585 -0.00051 0.00000 -0.01275 -0.01272 2.96314 D49 -1.20537 -0.00032 0.00000 -0.00981 -0.00976 -1.21512 D50 -0.79636 -0.00059 0.00000 -0.02246 -0.02247 -0.81884 D51 1.20492 -0.00072 0.00000 -0.02350 -0.02351 1.18142 D52 -2.97630 -0.00053 0.00000 -0.02056 -0.02055 -2.99684 D53 0.00015 0.00000 0.00000 0.00004 0.00004 0.00020 D54 1.78111 0.00026 0.00000 -0.01019 -0.01013 1.77098 D55 -1.93458 -0.00207 0.00000 -0.01207 -0.01203 -1.94661 D56 -1.77912 -0.00027 0.00000 0.00818 0.00814 -1.77097 D57 0.00184 -0.00001 0.00000 -0.00205 -0.00203 -0.00019 D58 2.56934 -0.00234 0.00000 -0.00393 -0.00393 2.56541 D59 1.93433 0.00207 0.00000 0.01272 0.01269 1.94702 D60 -2.56790 0.00233 0.00000 0.00249 0.00252 -2.56538 D61 -0.00040 0.00000 0.00000 0.00061 0.00062 0.00022 D62 1.90291 0.00031 0.00000 0.03262 0.03260 1.93551 D63 -2.75107 0.00276 0.00000 0.05753 0.05783 -2.69323 D64 -0.08278 -0.00001 0.00000 0.03143 0.03132 -0.05146 D65 -1.90301 -0.00032 0.00000 -0.03276 -0.03273 -1.93574 D66 0.08342 0.00001 0.00000 -0.03241 -0.03231 0.05112 D67 2.74977 -0.00275 0.00000 -0.05628 -0.05651 2.69327 D68 0.00011 0.00000 0.00000 0.00022 0.00022 0.00034 D69 2.17706 -0.00067 0.00000 -0.00591 -0.00593 2.17113 D70 -2.08979 -0.00050 0.00000 -0.00416 -0.00416 -2.09395 D71 -2.17676 0.00068 0.00000 0.00627 0.00629 -2.17047 D72 0.00019 0.00000 0.00000 0.00013 0.00013 0.00032 D73 2.01653 0.00017 0.00000 0.00189 0.00190 2.01843 D74 2.09005 0.00050 0.00000 0.00458 0.00459 2.09464 D75 -2.01619 -0.00017 0.00000 -0.00155 -0.00156 -2.01775 D76 0.00015 0.00000 0.00000 0.00020 0.00020 0.00035 D77 0.13240 0.00015 0.00000 -0.05027 -0.05027 0.08213 D78 -1.94162 -0.00148 0.00000 -0.06263 -0.06261 -2.00423 D79 2.19265 0.00124 0.00000 -0.02858 -0.02854 2.16411 D80 -0.13264 -0.00015 0.00000 0.05064 0.05064 -0.08200 D81 1.94130 0.00147 0.00000 0.06311 0.06309 2.00439 D82 -2.19287 -0.00124 0.00000 0.02894 0.02890 -2.16397 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217386 0.001800 NO RMS Displacement 0.035021 0.001200 NO Predicted change in Energy=-9.751109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.562843 0.895514 0.057092 2 6 0 -4.202921 0.236418 -1.104843 3 6 0 -4.203969 2.967682 -1.102839 4 6 0 -4.563345 2.306629 0.058118 5 1 0 -5.055284 0.354056 0.861384 6 1 0 -5.056174 2.846553 0.863206 7 6 0 -5.970197 0.911424 -2.409188 8 1 0 -5.607585 0.256208 -3.187898 9 6 0 -5.970867 2.293484 -2.408007 10 1 0 -5.608777 2.950472 -3.185455 11 1 0 -4.346611 4.045322 -1.164842 12 1 0 -4.344651 -0.841254 -1.168380 13 6 0 -3.159046 2.382057 -2.029804 14 1 0 -3.287639 2.776976 -3.046533 15 1 0 -2.174032 2.741234 -1.701252 16 6 0 -3.158264 0.824210 -2.030753 17 1 0 -3.286132 0.430397 -3.048000 18 1 0 -2.173011 0.465617 -1.702291 19 8 0 -7.082002 0.452167 -1.714475 20 8 0 -7.082908 2.750522 -1.712305 21 6 0 -7.755671 1.600585 -1.210071 22 1 0 -7.722943 1.599588 -0.113351 23 1 0 -8.799104 1.600490 -1.557584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383489 0.000000 3 C 2.401689 2.731265 0.000000 4 C 1.411116 2.401698 1.383461 0.000000 5 H 1.087456 2.146254 3.378454 2.167898 0.000000 6 H 2.167890 3.378470 2.146220 1.087458 2.492498 7 C 2.839619 2.297871 3.009037 3.164400 3.441564 8 H 3.468451 2.512487 3.697255 3.978854 4.087945 9 C 3.164421 3.009217 2.297811 2.839553 3.910063 10 H 3.978811 3.697494 2.512184 3.468173 4.839900 11 H 3.385435 3.812086 1.088807 2.136740 4.270042 12 H 2.136762 1.088808 3.812097 3.385453 2.460428 13 C 2.921573 2.559100 1.514624 2.517372 4.008425 14 H 3.846886 3.326009 2.157308 3.389323 4.926147 15 H 3.493547 3.278139 2.128385 2.998846 4.535122 16 C 2.517344 1.514635 2.559101 2.921507 3.490585 17 H 3.389383 2.157310 3.326242 3.847010 4.291737 18 H 2.998589 2.128382 3.277874 3.493145 3.859063 19 O 3.111457 2.950814 3.871044 3.595100 3.279064 20 O 3.594794 3.870924 2.950744 3.111211 4.059333 21 C 3.506704 3.807105 3.807234 3.506814 3.624479 22 H 3.242068 3.902799 3.903069 3.242278 3.101268 23 H 4.588036 4.815658 4.815732 4.588113 4.628303 6 7 8 9 10 6 H 0.000000 7 C 3.910080 0.000000 8 H 4.839977 1.080363 0.000000 9 C 3.441422 1.382060 2.211491 0.000000 10 H 4.087521 2.211545 2.694265 1.080355 0.000000 11 H 2.460388 3.742426 4.476628 2.693066 2.621953 12 H 4.270073 2.693304 2.622571 3.742704 4.477029 13 C 3.490610 3.195194 3.443219 2.838524 2.767636 14 H 4.291691 3.329056 3.428761 2.800213 2.331755 15 H 3.859310 4.273201 4.491631 3.887922 3.747547 16 C 4.008358 2.838625 2.767812 3.195594 3.443739 17 H 4.926295 2.800655 2.332178 3.329937 3.429920 18 H 4.534672 3.888067 3.747956 4.273504 4.492078 19 O 4.059741 1.389120 2.093628 2.259658 3.252030 20 O 3.278739 2.259658 3.252007 1.389072 2.093612 21 C 3.624665 2.258482 3.214564 2.258469 3.214574 22 H 3.101652 2.969269 3.966390 2.969295 3.966410 23 H 4.628436 3.033605 3.827638 3.033544 3.827611 11 12 13 14 15 11 H 0.000000 12 H 4.886578 0.000000 13 C 2.219217 3.540825 0.000000 14 H 2.504174 4.211451 1.098287 0.000000 15 H 2.590073 4.222530 1.098729 1.746762 0.000000 16 C 3.540838 2.219228 1.557847 2.204958 2.179968 17 H 4.211720 2.504103 2.204960 2.346580 2.896629 18 H 4.222283 2.590172 2.179970 2.896854 2.275617 19 O 4.549201 3.076401 4.383320 4.645030 5.415549 20 O 3.076287 4.549149 3.953892 4.023050 4.908897 21 C 4.195292 4.195160 4.734091 4.971901 5.718131 22 H 4.299636 4.299261 5.011408 5.446258 5.883468 23 H 5.094718 5.094678 5.713501 5.829009 6.724100 16 17 18 19 20 16 C 0.000000 17 H 1.098285 0.000000 18 H 1.098726 1.746772 0.000000 19 O 3.954007 4.023355 4.909024 0.000000 20 O 4.383482 4.645704 5.415531 2.298356 0.000000 21 C 4.734176 4.972333 5.718087 1.423769 1.423799 22 H 5.011381 5.446509 5.883227 2.071468 2.071461 23 H 5.713631 5.829521 6.724135 2.071642 2.071676 21 22 23 21 C 0.000000 22 H 1.097208 0.000000 23 H 1.099781 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 0.771878 -0.705457 1.471836 2 6 0 1.079751 -1.365629 0.295643 3 6 0 1.079797 1.365635 0.295455 4 6 0 0.771940 0.705658 1.471728 5 1 0 0.315337 -1.246071 2.297588 6 1 0 0.315444 1.246426 2.297407 7 6 0 -0.743302 -0.690957 -0.929717 8 1 0 -0.415769 -1.346943 -1.723183 9 6 0 -0.743411 0.691103 -0.929639 10 1 0 -0.415862 1.347321 -1.722896 11 1 0 0.934945 2.443283 0.238947 12 1 0 0.934951 -2.443295 0.239327 13 6 0 2.082432 0.778845 -0.676392 14 1 0 1.909087 1.173001 -1.686752 15 1 0 3.081160 1.137888 -0.392074 16 6 0 2.082599 -0.779002 -0.676099 17 1 0 1.909665 -1.173579 -1.686363 18 1 0 3.081298 -1.137729 -0.391294 19 8 0 -1.823421 -1.149208 -0.186076 20 8 0 -1.823386 1.149148 -0.185751 21 6 0 -2.473671 -0.000115 0.346724 22 1 0 -2.392411 -0.000246 1.440919 23 1 0 -3.531470 -0.000067 0.045757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282129 1.0116489 0.9431842 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 650.1558607140 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000300 -0.008545 0.000117 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149414 A.U. after 13 cycles NFock= 13 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 0.000396477 0.000453641 0.000583506 2 6 -0.000534966 0.000011791 -0.000923091 3 6 -0.000536854 0.000004625 -0.000943439 4 6 0.000390523 -0.000463859 0.000606207 5 1 0.000030467 0.000000423 0.000053077 6 1 0.000031970 -0.000000736 0.000052584 7 6 0.000654037 -0.001230225 0.000477607 8 1 -0.000238470 0.000254162 -0.000520527 9 6 0.000678223 0.001222417 0.000497354 10 1 -0.000241493 -0.000255959 -0.000528566 11 1 0.000223625 0.000047308 0.000263200 12 1 0.000216491 -0.000045379 0.000258489 13 6 0.000507770 0.000109060 0.000202626 14 1 -0.000091015 -0.000018412 0.000022864 15 1 0.000049358 0.000021215 -0.000075864 16 6 0.000494645 -0.000109908 0.000201890 17 1 -0.000090159 0.000020523 0.000022538 18 1 0.000050588 -0.000022421 -0.000074048 19 8 -0.000611064 0.000155756 0.000094606 20 8 -0.000633506 -0.000158873 0.000095400 21 6 -0.000491719 0.000003666 0.000082606 22 1 -0.000191552 0.000000253 -0.000208331 23 1 -0.000063378 0.000000932 -0.000240689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230225 RMS 0.000400062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851145 RMS 0.000235397 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 0.00021 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 0.04642 0.05188 Eigenvalues --- 0.05192 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14571 0.18643 0.19023 Eigenvalues --- 0.23549 0.25513 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35265 0.35279 Eigenvalues --- 0.35973 0.36064 0.37503 0.38793 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56208 -0.56203 -0.17476 0.17451 0.15445 D67 R13 D3 D33 D20 1 -0.15424 0.12449 0.11770 -0.11758 -0.11195 RFO step: Lambda0=7.303213876D-06 Lambda=-1.89256389D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397260 RMS(Int)= 0.00047543 Iteration 2 RMS(Cart)= 0.00056991 RMS(Int)= 0.00011905 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61442 0.00050 0.00000 -0.00051 -0.00053 2.61388 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 4.34235 0.00050 0.00000 0.02350 0.02350 4.36584 R5 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R6 2.86224 0.00018 0.00000 0.00054 0.00057 2.86281 R7 2.61436 0.00052 0.00000 -0.00021 -0.00023 2.61413 R8 4.34223 0.00051 0.00000 0.01913 0.01912 4.36135 R9 2.05755 0.00000 0.00000 0.00015 0.00015 2.05769 R10 2.86222 0.00019 0.00000 0.00073 0.00076 2.86298 R11 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R12 2.04159 0.00014 0.00000 0.00083 0.00083 2.04242 R13 2.61172 0.00085 0.00000 0.00048 0.00048 2.61219 R14 2.62506 0.00071 0.00000 0.00044 0.00044 2.62550 R15 2.04157 0.00014 0.00000 0.00094 0.00094 2.04251 R16 2.62497 0.00072 0.00000 0.00105 0.00106 2.62603 R17 2.07546 -0.00002 0.00000 0.00004 0.00004 2.07550 R18 2.07630 0.00003 0.00000 0.00010 0.00010 2.07640 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R21 2.07629 0.00003 0.00000 0.00015 0.00015 2.07644 R22 2.69053 0.00008 0.00000 0.00016 0.00013 2.69067 R23 2.69059 0.00007 0.00000 -0.00020 -0.00021 2.69038 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R25 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 A1 2.06815 0.00000 0.00000 0.00080 0.00082 2.06897 A2 2.09644 0.00003 0.00000 0.00028 0.00027 2.09671 A3 2.09118 -0.00003 0.00000 -0.00051 -0.00052 2.09066 A4 1.70793 0.00034 0.00000 -0.00076 -0.00073 1.70720 A5 2.07907 -0.00001 0.00000 -0.00169 -0.00172 2.07735 A6 2.10362 -0.00012 0.00000 0.00054 0.00053 2.10415 A7 1.72897 -0.00002 0.00000 0.00565 0.00566 1.73463 A8 1.64031 -0.00002 0.00000 -0.00150 -0.00155 1.63876 A9 2.02441 0.00000 0.00000 -0.00018 -0.00014 2.02426 A10 1.70793 0.00034 0.00000 0.00027 0.00030 1.70823 A11 2.07908 -0.00001 0.00000 -0.00183 -0.00186 2.07722 A12 2.10370 -0.00013 0.00000 -0.00008 -0.00009 2.10362 A13 1.72877 -0.00001 0.00000 0.00571 0.00572 1.73449 A14 1.64027 -0.00002 0.00000 -0.00051 -0.00055 1.63972 A15 2.02440 0.00000 0.00000 -0.00029 -0.00027 2.02414 A16 2.06817 -0.00001 0.00000 0.00050 0.00052 2.06869 A17 2.09117 -0.00003 0.00000 -0.00042 -0.00043 2.09073 A18 2.09642 0.00003 0.00000 0.00042 0.00041 2.09683 A19 1.54364 -0.00001 0.00000 0.00282 0.00278 1.54642 A20 1.86883 -0.00012 0.00000 -0.00177 -0.00176 1.86706 A21 1.80756 0.00078 0.00000 0.00147 0.00159 1.80915 A22 2.22340 -0.00006 0.00000 -0.00556 -0.00549 2.21790 A23 2.01374 0.00004 0.00000 0.00381 0.00392 2.01766 A24 1.90688 -0.00029 0.00000 0.00049 0.00028 1.90716 A25 1.86870 -0.00012 0.00000 -0.00054 -0.00053 1.86817 A26 1.54339 0.00000 0.00000 0.00449 0.00446 1.54785 A27 1.80758 0.00078 0.00000 0.00154 0.00166 1.80924 A28 2.22351 -0.00006 0.00000 -0.00645 -0.00639 2.21712 A29 1.90693 -0.00029 0.00000 0.00010 -0.00012 1.90681 A30 2.01379 0.00005 0.00000 0.00336 0.00346 2.01725 A31 1.92491 -0.00007 0.00000 -0.00135 -0.00134 1.92356 A32 1.88503 0.00007 0.00000 0.00073 0.00073 1.88576 A33 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A34 1.83822 0.00000 0.00000 0.00005 0.00005 1.83827 A35 1.93807 0.00002 0.00000 -0.00109 -0.00108 1.93699 A36 1.90354 -0.00002 0.00000 0.00131 0.00131 1.90484 A37 1.96856 0.00001 0.00000 0.00044 0.00042 1.96898 A38 1.92490 -0.00007 0.00000 -0.00137 -0.00137 1.92353 A39 1.88501 0.00006 0.00000 0.00091 0.00091 1.88593 A40 1.93807 0.00002 0.00000 -0.00102 -0.00101 1.93706 A41 1.90354 -0.00002 0.00000 0.00123 0.00123 1.90477 A42 1.83824 0.00000 0.00000 -0.00011 -0.00012 1.83812 A43 1.86419 0.00037 0.00000 0.00223 0.00139 1.86559 A44 1.86419 0.00037 0.00000 0.00225 0.00144 1.86564 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91694 0.00009 0.00000 -0.00196 -0.00180 1.91514 A47 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A48 1.91689 0.00009 0.00000 -0.00164 -0.00148 1.91541 A49 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14596 0.00008 0.00000 -0.00117 -0.00113 -1.14709 D2 -2.97863 -0.00011 0.00000 -0.00688 -0.00687 -2.98550 D3 0.58834 0.00023 0.00000 -0.00329 -0.00329 0.58505 D4 1.74583 0.00005 0.00000 0.00133 0.00135 1.74718 D5 -0.08684 -0.00014 0.00000 -0.00439 -0.00438 -0.09122 D6 -2.80305 0.00020 0.00000 -0.00080 -0.00081 -2.80386 D7 0.00006 0.00000 0.00000 0.00029 0.00029 0.00035 D8 2.89257 -0.00002 0.00000 0.00260 0.00258 2.89515 D9 -2.89251 0.00002 0.00000 -0.00231 -0.00230 -2.89481 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.04173 -0.00020 0.00000 -0.00472 -0.00470 -3.04643 D12 0.99277 -0.00011 0.00000 0.00054 0.00050 0.99327 D13 -1.02144 -0.00009 0.00000 0.00006 0.00020 -1.02124 D14 -0.92466 -0.00012 0.00000 -0.00523 -0.00523 -0.92989 D15 3.10984 -0.00003 0.00000 0.00003 -0.00003 3.10981 D16 1.09563 -0.00001 0.00000 -0.00046 -0.00033 1.09530 D17 1.11955 -0.00012 0.00000 -0.00483 -0.00481 1.11475 D18 -1.12913 -0.00003 0.00000 0.00042 0.00040 -1.12874 D19 3.13984 -0.00001 0.00000 -0.00006 0.00010 3.13994 D20 -0.55768 -0.00022 0.00000 0.00414 0.00414 -0.55354 D21 -2.73568 -0.00020 0.00000 0.00622 0.00622 -2.72947 D22 1.54723 -0.00020 0.00000 0.00657 0.00657 1.55380 D23 1.21462 0.00014 0.00000 0.00242 0.00244 1.21706 D24 -0.96338 0.00017 0.00000 0.00450 0.00451 -0.95887 D25 -2.96365 0.00016 0.00000 0.00486 0.00486 -2.95879 D26 2.99658 0.00011 0.00000 0.00798 0.00799 3.00457 D27 0.81858 0.00014 0.00000 0.01006 0.01006 0.82864 D28 -1.18169 0.00013 0.00000 0.01041 0.01042 -1.17127 D29 1.14603 -0.00008 0.00000 0.00142 0.00138 1.14741 D30 -1.74571 -0.00005 0.00000 -0.00077 -0.00079 -1.74650 D31 2.97847 0.00011 0.00000 0.00780 0.00778 2.98625 D32 0.08673 0.00014 0.00000 0.00561 0.00560 0.09234 D33 -0.58825 -0.00023 0.00000 0.00188 0.00187 -0.58638 D34 2.80319 -0.00020 0.00000 -0.00032 -0.00030 2.80289 D35 -0.99314 0.00011 0.00000 0.00091 0.00095 -0.99219 D36 3.04136 0.00020 0.00000 0.00624 0.00623 3.04758 D37 1.02108 0.00009 0.00000 0.00150 0.00136 1.02244 D38 -3.11017 0.00003 0.00000 0.00127 0.00133 -3.10884 D39 0.92433 0.00012 0.00000 0.00660 0.00660 0.93093 D40 -1.09595 0.00001 0.00000 0.00186 0.00173 -1.09422 D41 1.12884 0.00003 0.00000 0.00077 0.00080 1.12964 D42 -1.11985 0.00012 0.00000 0.00610 0.00607 -1.11377 D43 -3.14012 0.00001 0.00000 0.00136 0.00121 -3.13892 D44 2.73518 0.00020 0.00000 -0.00307 -0.00307 2.73212 D45 -1.54775 0.00020 0.00000 -0.00331 -0.00331 -1.55105 D46 0.55718 0.00022 0.00000 -0.00091 -0.00092 0.55626 D47 0.96288 -0.00016 0.00000 -0.00305 -0.00306 0.95982 D48 2.96314 -0.00016 0.00000 -0.00330 -0.00330 2.95984 D49 -1.21512 -0.00014 0.00000 -0.00090 -0.00091 -1.21604 D50 -0.81884 -0.00014 0.00000 -0.00917 -0.00918 -0.82801 D51 1.18142 -0.00014 0.00000 -0.00942 -0.00942 1.17200 D52 -2.99684 -0.00012 0.00000 -0.00702 -0.00703 -3.00387 D53 0.00020 0.00000 0.00000 -0.00084 -0.00083 -0.00064 D54 1.77098 -0.00013 0.00000 0.00172 0.00170 1.77268 D55 -1.94661 -0.00071 0.00000 -0.00240 -0.00244 -1.94905 D56 -1.77097 0.00014 0.00000 -0.00052 -0.00052 -1.77149 D57 -0.00019 0.00000 0.00000 0.00203 0.00202 0.00183 D58 2.56541 -0.00058 0.00000 -0.00208 -0.00212 2.56329 D59 1.94702 0.00071 0.00000 0.00021 0.00025 1.94727 D60 -2.56538 0.00058 0.00000 0.00276 0.00279 -2.56259 D61 0.00022 0.00000 0.00000 -0.00135 -0.00135 -0.00114 D62 1.93551 0.00019 0.00000 0.04195 0.04193 1.97744 D63 -2.69323 0.00058 0.00000 0.04697 0.04702 -2.64622 D64 -0.05146 0.00006 0.00000 0.04305 0.04305 -0.00841 D65 -1.93574 -0.00018 0.00000 -0.04109 -0.04107 -1.97681 D66 0.05112 -0.00006 0.00000 -0.04091 -0.04092 0.01020 D67 2.69327 -0.00058 0.00000 -0.04793 -0.04799 2.64528 D68 0.00034 0.00000 0.00000 -0.00194 -0.00194 -0.00160 D69 2.17113 -0.00007 0.00000 -0.00421 -0.00421 2.16692 D70 -2.09395 -0.00007 0.00000 -0.00421 -0.00420 -2.09815 D71 -2.17047 0.00007 0.00000 0.00037 0.00037 -2.17011 D72 0.00032 0.00000 0.00000 -0.00191 -0.00191 -0.00159 D73 2.01843 0.00000 0.00000 -0.00190 -0.00190 2.01653 D74 2.09464 0.00007 0.00000 0.00015 0.00014 2.09478 D75 -2.01775 0.00000 0.00000 -0.00213 -0.00213 -2.01988 D76 0.00035 0.00000 0.00000 -0.00212 -0.00212 -0.00177 D77 0.08213 -0.00009 0.00000 -0.06759 -0.06758 0.01455 D78 -2.00423 -0.00017 0.00000 -0.06541 -0.06532 -2.06955 D79 2.16411 -0.00022 0.00000 -0.06503 -0.06512 2.09898 D80 -0.08200 0.00009 0.00000 0.06679 0.06678 -0.01522 D81 2.00439 0.00016 0.00000 0.06441 0.06431 2.06870 D82 -2.16397 0.00022 0.00000 0.06423 0.06433 -2.09965 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178950 0.001800 NO RMS Displacement 0.023930 0.001200 NO Predicted change in Energy=-9.474148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539354 0.895046 0.065347 2 6 0 -4.188404 0.235239 -1.098590 3 6 0 -4.191206 2.968308 -1.097116 4 6 0 -4.540636 2.306535 0.066318 5 1 0 -5.023232 0.353836 0.875000 6 1 0 -5.025472 2.845814 0.876673 7 6 0 -5.977635 0.911048 -2.394525 8 1 0 -5.620672 0.259995 -3.179915 9 6 0 -5.977395 2.293360 -2.393460 10 1 0 -5.621420 2.944852 -3.179003 11 1 0 -4.329014 4.046993 -1.152937 12 1 0 -4.324932 -0.843516 -1.156047 13 6 0 -3.154908 2.382395 -2.034181 14 1 0 -3.295366 2.776739 -3.049587 15 1 0 -2.166592 2.742744 -1.716835 16 6 0 -3.154201 0.824170 -2.035934 17 1 0 -3.295912 0.431907 -3.051985 18 1 0 -2.164956 0.464079 -1.721132 19 8 0 -7.084214 0.452134 -1.690830 20 8 0 -7.084970 2.751214 -1.690090 21 6 0 -7.786701 1.601389 -1.229262 22 1 0 -7.817639 1.600873 -0.132644 23 1 0 -8.809144 1.601198 -1.637333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383206 0.000000 3 C 2.402278 2.733071 0.000000 4 C 1.411490 2.402363 1.383338 0.000000 5 H 1.087467 2.146173 3.378901 2.167925 0.000000 6 H 2.167962 3.378972 2.146357 1.087457 2.491980 7 C 2.849539 2.310305 3.017766 3.173027 3.451255 8 H 3.479118 2.526642 3.703564 3.986582 4.099766 9 C 3.173165 3.018781 2.307928 2.848677 3.918547 10 H 3.987276 3.704545 2.525928 3.479605 4.848312 11 H 3.385739 3.814734 1.088884 2.135547 4.270114 12 H 2.135504 1.088877 3.814624 3.385784 2.458948 13 C 2.921800 2.560025 1.515024 2.517557 4.008618 14 H 3.845918 3.326128 2.156704 3.388311 4.925278 15 H 3.495734 3.279868 2.129317 3.001000 4.537056 16 C 2.517748 1.514936 2.560095 2.922169 3.491136 17 H 3.387979 2.156612 3.325115 3.845437 4.290797 18 H 3.002500 2.129382 3.281196 3.497639 3.862874 19 O 3.123562 2.963698 3.879835 3.605019 3.292535 20 O 3.606532 3.882022 2.961860 3.123514 4.071593 21 C 3.566537 3.851127 3.848832 3.565486 3.690673 22 H 3.359248 3.996168 3.993883 3.358019 3.221670 23 H 4.650686 4.848436 4.846254 4.649741 4.711779 6 7 8 9 10 6 H 0.000000 7 C 3.917993 0.000000 8 H 4.847333 1.080801 0.000000 9 C 3.450382 1.382313 2.209148 0.000000 10 H 4.100423 2.208768 2.684857 1.080850 0.000000 11 H 2.459106 3.754150 4.485351 2.707635 2.643855 12 H 4.270113 2.709935 2.644376 3.755239 4.486086 13 C 3.490966 3.203513 3.449244 2.846654 2.776806 14 H 4.291102 3.332338 3.428999 2.803112 2.335709 15 H 3.861361 4.282338 4.498368 3.896407 3.756942 16 C 4.008988 2.847440 2.776773 3.202619 3.448342 17 H 4.924701 2.802404 2.334616 3.330017 3.426224 18 H 4.539142 3.897404 3.756550 4.281704 4.497417 19 O 4.069422 1.389354 2.096723 2.260277 3.250857 20 O 3.292226 2.260228 3.251141 1.389633 2.096744 21 C 3.688894 2.259895 3.208748 2.260037 3.208555 22 H 3.219440 2.996261 3.988795 2.996219 3.988730 23 H 4.710146 3.011162 3.787445 3.011581 3.787313 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219460 3.542116 0.000000 14 H 2.505844 4.213282 1.098310 0.000000 15 H 2.587492 4.223053 1.098784 1.746858 0.000000 16 C 3.542098 2.219458 1.558226 2.204528 2.181311 17 H 4.212188 2.506027 2.204589 2.344833 2.897922 18 H 4.224129 2.587397 2.181271 2.896725 2.278670 19 O 4.561082 3.094889 4.391269 4.648158 5.424995 20 O 3.092388 4.563452 3.962298 4.026162 4.918457 21 C 4.235847 4.238722 4.765644 4.986693 5.755522 22 H 4.381211 4.384222 5.095850 5.508373 5.978952 23 H 5.127194 5.129954 5.721726 5.811893 6.740396 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098804 1.746787 0.000000 19 O 3.962639 4.025467 4.919365 0.000000 20 O 4.391361 4.646601 5.425724 2.299081 0.000000 21 C 4.766009 4.985698 5.756685 1.423840 1.423688 22 H 5.096415 5.507727 5.980671 2.070135 2.070200 23 H 5.721979 5.810698 6.741313 2.073306 2.073186 21 22 23 21 C 0.000000 22 H 1.097055 0.000000 23 H 1.100869 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 0.795997 -0.706987 1.471660 2 6 0 1.093293 -1.366738 0.292845 3 6 0 1.090666 1.366331 0.294604 4 6 0 0.794815 0.704502 1.472771 5 1 0 0.349655 -1.248228 2.302575 6 1 0 0.347589 1.243749 2.304494 7 6 0 -0.753338 -0.690788 -0.919819 8 1 0 -0.432713 -1.341806 -1.720760 9 6 0 -0.752997 0.691525 -0.918686 10 1 0 -0.433315 1.343051 -1.719658 11 1 0 0.950490 2.445025 0.245210 12 1 0 0.954238 -2.445485 0.241633 13 6 0 2.082977 0.780438 -0.688934 14 1 0 1.896217 1.174847 -1.696826 15 1 0 3.084793 1.140732 -0.417124 16 6 0 2.083544 -0.777787 -0.690808 17 1 0 1.895472 -1.169984 -1.699333 18 1 0 3.086144 -1.137933 -0.421624 19 8 0 -1.826575 -1.149704 -0.166252 20 8 0 -1.827208 1.149376 -0.165344 21 6 0 -2.507161 -0.000451 0.327044 22 1 0 -2.487887 -0.001032 1.423930 23 1 0 -3.547207 -0.000581 -0.033813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294223 1.0021257 0.9342753 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 648.8474862558 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000410 -0.002194 -0.000151 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276950 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000114064 -0.000059016 -0.000079258 2 6 0.000033051 -0.000031479 0.000066022 3 6 0.000073562 0.000015146 0.000114858 4 6 0.000113654 0.000074121 -0.000118709 5 1 -0.000002629 -0.000016403 -0.000025916 6 1 -0.000008514 0.000015538 -0.000027490 7 6 -0.000042281 0.000199785 -0.000056982 8 1 0.000040816 -0.000070621 0.000096036 9 6 -0.000141948 -0.000197688 -0.000119114 10 1 0.000055945 0.000074256 0.000113609 11 1 -0.000009796 -0.000014637 -0.000039213 12 1 0.000004700 0.000010889 -0.000029900 13 6 -0.000086494 -0.000077307 -0.000037860 14 1 0.000025159 -0.000015210 0.000008936 15 1 -0.000040080 -0.000015480 0.000017526 16 6 -0.000051922 0.000082647 -0.000034305 17 1 0.000024330 0.000015354 0.000010474 18 1 -0.000043673 0.000015235 0.000015429 19 8 0.000021259 0.000163913 0.000186884 20 8 0.000088238 -0.000153172 0.000190191 21 6 -0.000012489 -0.000015180 0.000306442 22 1 -0.000162675 0.000000668 -0.000376601 23 1 0.000007723 -0.000001360 -0.000181059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376601 RMS 0.000100603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371466 RMS 0.000069851 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 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05473 0.07198 0.07204 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25512 0.25891 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32075 0.32721 0.33950 0.35264 0.35278 Eigenvalues --- 0.35973 0.36063 0.37481 0.38793 0.39112 Eigenvalues --- 0.41535 0.41725 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56194 -0.56169 -0.17454 0.17427 0.15278 D67 R13 D3 D33 D46 1 -0.15272 0.12458 0.11765 -0.11758 0.11190 RFO step: Lambda0=2.228721927D-07 Lambda=-1.59769724D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04030579 RMS(Int)= 0.00181372 Iteration 2 RMS(Cart)= 0.00218981 RMS(Int)= 0.00051457 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00051456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61388 -0.00013 0.00000 0.00111 0.00103 2.61491 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00043 -0.00043 2.05459 R4 4.36584 0.00002 0.00000 -0.02249 -0.02252 4.34332 R5 2.05768 -0.00001 0.00000 0.00015 0.00015 2.05783 R6 2.86281 -0.00005 0.00000 0.00062 0.00074 2.86356 R7 2.61413 -0.00016 0.00000 -0.00112 -0.00119 2.61294 R8 4.36135 0.00003 0.00000 0.01652 0.01647 4.37782 R9 2.05769 -0.00001 0.00000 0.00003 0.00003 2.05772 R10 2.86298 -0.00006 0.00000 -0.00090 -0.00079 2.86219 R11 2.05500 -0.00001 0.00000 -0.00026 -0.00026 2.05473 R12 2.04242 -0.00001 0.00000 0.00099 0.00099 2.04340 R13 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R14 2.62550 0.00007 0.00000 0.00246 0.00257 2.62807 R15 2.04251 -0.00002 0.00000 0.00014 0.00014 2.04266 R16 2.62603 0.00003 0.00000 -0.00238 -0.00242 2.62361 R17 2.07550 -0.00002 0.00000 0.00020 0.00020 2.07570 R18 2.07640 -0.00004 0.00000 -0.00001 -0.00001 2.07640 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07553 -0.00002 0.00000 -0.00003 -0.00003 2.07550 R21 2.07644 -0.00004 0.00000 -0.00034 -0.00034 2.07610 R22 2.69067 -0.00013 0.00000 -0.00412 -0.00416 2.68651 R23 2.69038 -0.00010 0.00000 -0.00136 -0.00151 2.68887 R24 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07059 R25 2.08034 0.00006 0.00000 0.00407 0.00407 2.08441 A1 2.06897 0.00000 0.00000 -0.00140 -0.00132 2.06765 A2 2.09671 -0.00003 0.00000 0.00095 0.00091 2.09762 A3 2.09066 0.00002 0.00000 0.00079 0.00074 2.09140 A4 1.70720 0.00006 0.00000 0.00152 0.00165 1.70885 A5 2.07735 0.00002 0.00000 -0.00070 -0.00082 2.07654 A6 2.10415 -0.00002 0.00000 -0.00171 -0.00178 2.10237 A7 1.73463 0.00000 0.00000 0.00150 0.00153 1.73615 A8 1.63876 -0.00006 0.00000 0.00643 0.00626 1.64502 A9 2.02426 0.00001 0.00000 -0.00150 -0.00137 2.02289 A10 1.70823 0.00006 0.00000 -0.00757 -0.00744 1.70079 A11 2.07722 0.00002 0.00000 0.00051 0.00040 2.07762 A12 2.10362 -0.00002 0.00000 0.00312 0.00306 2.10667 A13 1.73449 -0.00001 0.00000 0.00195 0.00198 1.73648 A14 1.63972 -0.00007 0.00000 -0.00200 -0.00217 1.63755 A15 2.02414 0.00000 0.00000 -0.00034 -0.00019 2.02395 A16 2.06869 0.00001 0.00000 0.00108 0.00117 2.06986 A17 2.09073 0.00002 0.00000 0.00016 0.00010 2.09083 A18 2.09683 -0.00003 0.00000 -0.00014 -0.00019 2.09664 A19 1.54642 -0.00014 0.00000 0.00569 0.00559 1.55201 A20 1.86706 0.00000 0.00000 0.00503 0.00502 1.87209 A21 1.80915 0.00018 0.00000 -0.00643 -0.00586 1.80329 A22 2.21790 0.00008 0.00000 -0.00271 -0.00249 2.21542 A23 2.01766 -0.00004 0.00000 0.00223 0.00270 2.02036 A24 1.90716 -0.00006 0.00000 -0.00235 -0.00322 1.90394 A25 1.86817 0.00000 0.00000 -0.00483 -0.00480 1.86338 A26 1.54785 -0.00014 0.00000 -0.00752 -0.00761 1.54025 A27 1.80924 0.00017 0.00000 -0.00749 -0.00695 1.80229 A28 2.21712 0.00009 0.00000 0.00436 0.00455 2.22167 A29 1.90681 -0.00005 0.00000 0.00090 -0.00010 1.90671 A30 2.01725 -0.00004 0.00000 0.00603 0.00647 2.02371 A31 1.92356 0.00002 0.00000 -0.00039 -0.00037 1.92320 A32 1.88576 -0.00003 0.00000 0.00085 0.00087 1.88663 A33 1.96898 0.00002 0.00000 0.00002 -0.00006 1.96892 A34 1.83827 0.00001 0.00000 -0.00075 -0.00076 1.83750 A35 1.93699 -0.00002 0.00000 0.00026 0.00031 1.93729 A36 1.90484 0.00000 0.00000 -0.00002 -0.00002 1.90482 A37 1.96898 0.00001 0.00000 0.00001 -0.00006 1.96892 A38 1.92353 0.00002 0.00000 -0.00006 -0.00004 1.92349 A39 1.88593 -0.00002 0.00000 -0.00076 -0.00074 1.88518 A40 1.93706 -0.00001 0.00000 -0.00039 -0.00034 1.93672 A41 1.90477 0.00000 0.00000 0.00066 0.00065 1.90542 A42 1.83812 0.00000 0.00000 0.00058 0.00057 1.83869 A43 1.86559 0.00010 0.00000 0.00195 -0.00142 1.86416 A44 1.86564 0.00011 0.00000 0.00146 -0.00225 1.86339 A45 1.87945 -0.00010 0.00000 0.00054 -0.00225 1.87720 A46 1.91514 0.00006 0.00000 -0.00070 0.00003 1.91516 A47 1.91551 -0.00001 0.00000 0.00216 0.00281 1.91832 A48 1.91541 0.00006 0.00000 -0.00336 -0.00263 1.91279 A49 1.91552 -0.00001 0.00000 0.00206 0.00271 1.91823 A50 1.92233 0.00000 0.00000 -0.00066 -0.00071 1.92163 D1 -1.14709 0.00005 0.00000 -0.00309 -0.00295 -1.15004 D2 -2.98550 0.00000 0.00000 -0.00558 -0.00552 -2.99102 D3 0.58505 0.00000 0.00000 0.00507 0.00507 0.59012 D4 1.74718 0.00003 0.00000 -0.00143 -0.00134 1.74585 D5 -0.09122 -0.00001 0.00000 -0.00392 -0.00391 -0.09513 D6 -2.80386 -0.00002 0.00000 0.00673 0.00668 -2.79718 D7 0.00035 0.00000 0.00000 -0.00329 -0.00330 -0.00295 D8 2.89515 -0.00003 0.00000 0.00163 0.00158 2.89673 D9 -2.89481 0.00002 0.00000 -0.00497 -0.00493 -2.89973 D10 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D11 -3.04643 0.00000 0.00000 -0.00313 -0.00305 -3.04948 D12 0.99327 -0.00003 0.00000 -0.00342 -0.00359 0.98968 D13 -1.02124 -0.00005 0.00000 0.00006 0.00063 -1.02061 D14 -0.92989 0.00004 0.00000 -0.00305 -0.00304 -0.93294 D15 3.10981 0.00000 0.00000 -0.00334 -0.00358 3.10623 D16 1.09530 -0.00001 0.00000 0.00014 0.00063 1.09593 D17 1.11475 0.00003 0.00000 -0.00294 -0.00280 1.11195 D18 -1.12874 -0.00001 0.00000 -0.00322 -0.00334 -1.13207 D19 3.13994 -0.00002 0.00000 0.00025 0.00088 3.14082 D20 -0.55354 0.00000 0.00000 -0.01137 -0.01134 -0.56488 D21 -2.72947 -0.00001 0.00000 -0.01083 -0.01083 -2.74029 D22 1.55380 -0.00001 0.00000 -0.01107 -0.01107 1.54273 D23 1.21706 0.00002 0.00000 -0.00595 -0.00589 1.21117 D24 -0.95887 0.00002 0.00000 -0.00541 -0.00537 -0.96424 D25 -2.95879 0.00001 0.00000 -0.00564 -0.00562 -2.96441 D26 3.00457 -0.00001 0.00000 -0.00123 -0.00120 3.00337 D27 0.82864 -0.00001 0.00000 -0.00068 -0.00068 0.82796 D28 -1.17127 -0.00002 0.00000 -0.00092 -0.00093 -1.17220 D29 1.14741 -0.00004 0.00000 0.00080 0.00064 1.14806 D30 -1.74650 -0.00003 0.00000 -0.00419 -0.00430 -1.75080 D31 2.98625 0.00000 0.00000 -0.00139 -0.00146 2.98480 D32 0.09234 0.00001 0.00000 -0.00638 -0.00639 0.08594 D33 -0.58638 0.00000 0.00000 0.00712 0.00712 -0.57925 D34 2.80289 0.00002 0.00000 0.00214 0.00219 2.80508 D35 -0.99219 0.00003 0.00000 -0.00646 -0.00629 -0.99847 D36 3.04758 -0.00001 0.00000 -0.00727 -0.00734 3.04024 D37 1.02244 0.00005 0.00000 -0.01086 -0.01148 1.01096 D38 -3.10884 0.00000 0.00000 -0.00541 -0.00516 -3.11400 D39 0.93093 -0.00004 0.00000 -0.00622 -0.00622 0.92472 D40 -1.09422 0.00002 0.00000 -0.00981 -0.01035 -1.10457 D41 1.12964 0.00001 0.00000 -0.00494 -0.00481 1.12484 D42 -1.11377 -0.00003 0.00000 -0.00575 -0.00586 -1.11963 D43 -3.13892 0.00003 0.00000 -0.00934 -0.01000 3.13427 D44 2.73212 0.00001 0.00000 -0.01313 -0.01314 2.71898 D45 -1.55105 0.00001 0.00000 -0.01376 -0.01375 -1.56481 D46 0.55626 0.00000 0.00000 -0.01318 -0.01322 0.54304 D47 0.95982 -0.00002 0.00000 -0.00358 -0.00361 0.95621 D48 2.95984 -0.00002 0.00000 -0.00421 -0.00423 2.95561 D49 -1.21604 -0.00003 0.00000 -0.00364 -0.00369 -1.21973 D50 -0.82801 0.00002 0.00000 -0.00469 -0.00470 -0.83271 D51 1.17200 0.00002 0.00000 -0.00532 -0.00532 1.16668 D52 -3.00387 0.00001 0.00000 -0.00475 -0.00478 -3.00865 D53 -0.00064 0.00000 0.00000 0.00578 0.00577 0.00514 D54 1.77268 -0.00015 0.00000 -0.00626 -0.00629 1.76639 D55 -1.94905 -0.00017 0.00000 0.01644 0.01622 -1.93282 D56 -1.77149 0.00014 0.00000 -0.00475 -0.00472 -1.77621 D57 0.00183 -0.00001 0.00000 -0.01679 -0.01679 -0.01495 D58 2.56329 -0.00003 0.00000 0.00590 0.00573 2.56902 D59 1.94727 0.00018 0.00000 -0.00026 -0.00003 1.94724 D60 -2.56259 0.00003 0.00000 -0.01230 -0.01210 -2.57468 D61 -0.00114 0.00001 0.00000 0.01039 0.01042 0.00929 D62 1.97744 0.00012 0.00000 0.08077 0.08062 2.05806 D63 -2.64622 0.00005 0.00000 0.08470 0.08484 -2.56138 D64 -0.00841 0.00006 0.00000 0.07917 0.07910 0.07069 D65 -1.97681 -0.00013 0.00000 -0.08682 -0.08661 -2.06342 D66 0.01020 -0.00007 0.00000 -0.09561 -0.09548 -0.08528 D67 2.64528 -0.00005 0.00000 -0.07617 -0.07621 2.56907 D68 -0.00160 0.00000 0.00000 0.01440 0.01439 0.01279 D69 2.16692 0.00003 0.00000 0.01403 0.01404 2.18096 D70 -2.09815 0.00003 0.00000 0.01490 0.01492 -2.08323 D71 -2.17011 -0.00003 0.00000 0.01470 0.01468 -2.15542 D72 -0.00159 0.00000 0.00000 0.01433 0.01433 0.01274 D73 2.01653 0.00000 0.00000 0.01520 0.01521 2.03174 D74 2.09478 -0.00002 0.00000 0.01547 0.01545 2.11023 D75 -2.01988 0.00000 0.00000 0.01511 0.01510 -2.00479 D76 -0.00177 0.00000 0.00000 0.01598 0.01597 0.01421 D77 0.01455 -0.00010 0.00000 -0.13675 -0.13665 -0.12210 D78 -2.06955 -0.00016 0.00000 -0.13262 -0.13218 -2.20172 D79 2.09898 -0.00018 0.00000 -0.13272 -0.13311 1.96587 D80 -0.01522 0.00011 0.00000 0.14292 0.14282 0.12760 D81 2.06870 0.00016 0.00000 0.14048 0.14004 2.20874 D82 -2.09965 0.00019 0.00000 0.13883 0.13922 -1.96043 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.304889 0.001800 NO RMS Displacement 0.040189 0.001200 NO Predicted change in Energy=-9.276436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.512748 0.897358 0.071957 2 6 0 -4.180578 0.238007 -1.098379 3 6 0 -4.168833 2.970624 -1.092018 4 6 0 -4.508122 2.308649 0.073550 5 1 0 -4.985824 0.357184 0.888354 6 1 0 -4.977884 2.849569 0.891467 7 6 0 -5.978081 0.911982 -2.362232 8 1 0 -5.635516 0.264606 -3.157726 9 6 0 -5.985097 2.294264 -2.361097 10 1 0 -5.639092 2.951587 -3.146341 11 1 0 -4.304213 4.049747 -1.145565 12 1 0 -4.317443 -0.840925 -1.153120 13 6 0 -3.152531 2.381572 -2.048147 14 1 0 -3.314297 2.772808 -3.061694 15 1 0 -2.157487 2.742814 -1.753678 16 6 0 -3.152011 0.823664 -2.044573 17 1 0 -3.300616 0.428302 -3.058419 18 1 0 -2.161370 0.463904 -1.734449 19 8 0 -7.071058 0.451046 -1.636266 20 8 0 -7.073018 2.745794 -1.626202 21 6 0 -7.823748 1.595353 -1.255380 22 1 0 -7.978980 1.591781 -0.170726 23 1 0 -8.795431 1.596662 -1.777388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383751 0.000000 3 C 2.402405 2.732650 0.000000 4 C 1.411299 2.401720 1.382706 0.000000 5 H 1.087242 2.147029 3.379264 2.168023 0.000000 6 H 2.167735 3.378674 2.145561 1.087318 2.492400 7 C 2.841248 2.298387 3.020734 3.169304 3.443644 8 H 3.477332 2.521600 3.706865 3.986261 4.098955 9 C 3.168423 3.013128 2.316644 2.847660 3.912768 10 H 3.980698 3.699315 2.526316 3.472775 4.841122 11 H 3.385765 3.814037 1.088899 2.135239 4.270415 12 H 2.135552 1.088955 3.814934 3.385393 2.459637 13 C 2.923683 2.560041 1.514607 2.518837 4.010256 14 H 3.843613 3.321184 2.156151 3.386800 4.922614 15 H 3.505125 3.285783 2.129602 3.008778 4.546544 16 C 2.517287 1.515330 2.559439 2.920729 3.490349 17 H 3.389474 2.156920 3.329255 3.847467 4.292086 18 H 2.996659 2.129041 3.275099 3.489869 3.855908 19 O 3.108403 2.947810 3.881674 3.597610 3.275777 20 O 3.585448 3.864428 2.961451 3.107884 4.047818 21 C 3.634796 3.890981 3.908512 3.642557 3.765962 22 H 3.543428 4.137765 4.155383 3.552524 3.406591 23 H 4.717041 4.858381 4.874722 4.723761 4.812026 6 7 8 9 10 6 H 0.000000 7 C 3.916784 0.000000 8 H 4.848761 1.081322 0.000000 9 C 3.449929 1.382300 2.208243 0.000000 10 H 4.092860 2.211274 2.687008 1.080927 0.000000 11 H 2.458406 3.758681 4.488703 2.717464 2.644043 12 H 4.270393 2.700436 2.641583 3.750958 4.483619 13 C 3.491742 3.200324 3.446437 2.851139 2.777398 14 H 4.289626 3.323803 3.418824 2.802323 2.333195 15 H 3.868181 4.280096 4.495504 3.901379 3.755619 16 C 4.007297 2.845237 2.778390 3.207682 3.453625 17 H 4.927206 2.808459 2.342737 3.342830 3.441391 18 H 4.529855 3.893863 3.759672 4.285300 4.502951 19 O 4.064938 1.390715 2.100091 2.258792 3.253239 20 O 3.277043 2.259091 3.250888 1.388352 2.099838 21 C 3.779015 2.258009 3.190325 2.256485 3.191838 22 H 3.422990 3.044408 4.021864 3.044137 4.022242 23 H 4.823508 2.957751 3.696589 2.953869 3.697611 11 12 13 14 15 11 H 0.000000 12 H 4.890696 0.000000 13 C 2.218972 3.541550 0.000000 14 H 2.506403 4.208090 1.098414 0.000000 15 H 2.585790 4.227205 1.098781 1.746430 0.000000 16 C 3.541666 2.218957 1.557912 2.204549 2.181018 17 H 4.216762 2.505003 2.204051 2.344548 2.892414 18 H 4.218630 2.586343 2.181343 2.902045 2.278995 19 O 4.565837 3.079775 4.387645 4.640654 5.423022 20 O 3.097997 4.547697 3.959914 4.023599 4.917185 21 C 4.292230 4.270841 4.802800 4.998432 5.802714 22 H 4.527230 4.504443 5.238615 5.613535 6.141693 23 H 5.156342 5.136528 5.703658 5.751138 6.736210 16 17 18 19 20 16 C 0.000000 17 H 1.098307 0.000000 18 H 1.098624 1.747011 0.000000 19 O 3.957838 4.029797 4.910686 0.000000 20 O 4.386788 4.653282 5.416921 2.294771 0.000000 21 C 4.800360 5.007163 5.794154 1.421639 1.422891 22 H 5.234590 5.619568 6.128778 2.067222 2.066620 23 H 5.702376 5.761866 6.730212 2.075046 2.076070 21 22 23 21 C 0.000000 22 H 1.095711 0.000000 23 H 1.103024 1.802215 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 0.806509 -0.696241 1.474821 2 6 0 1.089804 -1.364759 0.296860 3 6 0 1.109858 1.367784 0.283465 4 6 0 0.815361 0.715005 1.466270 5 1 0 0.364769 -1.229211 2.313214 6 1 0 0.380183 1.263097 2.298421 7 6 0 -0.754666 -0.693760 -0.899081 8 1 0 -0.446004 -1.347739 -1.703007 9 6 0 -0.757552 0.688512 -0.907421 10 1 0 -0.441194 1.339255 -1.710449 11 1 0 0.975635 2.446942 0.227742 12 1 0 0.947681 -2.443597 0.255231 13 6 0 2.085485 0.768837 -0.708224 14 1 0 1.884590 1.153558 -1.717255 15 1 0 3.092541 1.128896 -0.456199 16 6 0 2.081549 -0.789002 -0.693681 17 1 0 1.891471 -1.190901 -1.697985 18 1 0 3.082702 -1.149802 -0.420750 19 8 0 -1.819183 -1.146119 -0.126901 20 8 0 -1.813968 1.148638 -0.132959 21 6 0 -2.552708 0.003227 0.275594 22 1 0 -2.664578 0.007677 1.365570 23 1 0 -3.544424 0.004055 -0.207273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401314 0.9974404 0.9283316 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 648.5621045614 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003386 -0.000529 0.001305 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490421626 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000075531 -0.000237056 -0.000303584 2 6 0.000192868 0.000015519 0.000327014 3 6 -0.000156527 0.000123630 -0.000048431 4 6 0.000137227 0.000129376 0.000033736 5 1 -0.000160674 0.000008978 -0.000069476 6 1 -0.000112306 -0.000000182 -0.000056654 7 6 -0.000350610 -0.000069989 -0.000826620 8 1 0.000266986 -0.000005643 0.000155764 9 6 0.000607834 0.000047489 -0.000371528 10 1 0.000134202 -0.000034436 0.000014160 11 1 0.000032553 0.000003279 0.000030343 12 1 -0.000103757 0.000028054 -0.000055250 13 6 -0.000063156 -0.000100733 -0.000060389 14 1 -0.000010862 -0.000024451 0.000011984 15 1 -0.000022375 0.000024805 0.000029307 16 6 -0.000355059 0.000053565 -0.000082617 17 1 -0.000004316 0.000020730 -0.000001251 18 1 0.000009579 -0.000019984 0.000040090 19 8 0.000157946 -0.000549072 0.000811389 20 8 -0.000546596 0.000403855 0.000784852 21 6 -0.000049127 0.000177687 0.000178427 22 1 0.000092902 -0.000026282 -0.000223890 23 1 0.000227738 0.000030862 -0.000317375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826620 RMS 0.000251853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651250 RMS 0.000116326 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 -0.00024 0.00035 0.00197 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09508 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18627 0.18991 Eigenvalues --- 0.23388 0.25510 0.25890 0.25956 0.28656 Eigenvalues --- 0.29601 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32030 0.32720 0.33947 0.35264 0.35278 Eigenvalues --- 0.35973 0.36063 0.37396 0.38793 0.39099 Eigenvalues --- 0.41531 0.41664 0.43837 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56189 0.56154 -0.17486 0.17470 -0.15281 D67 R13 D33 D3 D46 1 0.15207 -0.12434 0.11774 -0.11759 -0.11206 RFO step: Lambda0=1.815678555D-09 Lambda=-5.85459754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06162412 RMS(Int)= 0.02522909 Iteration 2 RMS(Cart)= 0.03383849 RMS(Int)= 0.00342986 Iteration 3 RMS(Cart)= 0.00159768 RMS(Int)= 0.00311836 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00311836 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00311836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 -0.00027 0.00000 -0.00753 -0.00781 2.60710 R2 2.66697 0.00019 0.00000 -0.00045 -0.00109 2.66588 R3 2.05459 0.00001 0.00000 -0.00027 -0.00027 2.05432 R4 4.34332 -0.00029 0.00000 0.08358 0.08311 4.42643 R5 2.05783 -0.00001 0.00000 -0.00030 -0.00030 2.05753 R6 2.86356 -0.00015 0.00000 -0.00488 -0.00424 2.85932 R7 2.61294 -0.00003 0.00000 0.00539 0.00506 2.61800 R8 4.37782 -0.00029 0.00000 -0.12020 -0.12039 4.25744 R9 2.05772 0.00000 0.00000 0.00055 0.00055 2.05828 R10 2.86219 -0.00004 0.00000 0.00353 0.00426 2.86645 R11 2.05473 0.00001 0.00000 -0.00125 -0.00125 2.05349 R12 2.04340 -0.00003 0.00000 -0.00116 -0.00116 2.04225 R13 2.61217 0.00022 0.00000 0.00165 0.00137 2.61354 R14 2.62807 0.00025 0.00000 -0.00758 -0.00821 2.61986 R15 2.04266 0.00001 0.00000 0.00345 0.00345 2.04610 R16 2.62361 0.00065 0.00000 0.02032 0.02153 2.64513 R17 2.07570 -0.00002 0.00000 -0.00014 -0.00014 2.07557 R18 2.07640 0.00000 0.00000 -0.00094 -0.00094 2.07545 R19 2.94403 0.00001 0.00000 -0.00046 0.00131 2.94534 R20 2.07550 -0.00001 0.00000 0.00046 0.00046 2.07596 R21 2.07610 0.00003 0.00000 0.00114 0.00114 2.07724 R22 2.68651 0.00019 0.00000 0.00373 0.00229 2.68880 R23 2.68887 -0.00005 0.00000 -0.01263 -0.01259 2.67629 R24 2.07059 -0.00023 0.00000 -0.00650 -0.00650 2.06410 R25 2.08441 -0.00005 0.00000 0.00843 0.00843 2.09284 A1 2.06765 0.00006 0.00000 0.00626 0.00680 2.07445 A2 2.09762 -0.00005 0.00000 -0.00231 -0.00257 2.09505 A3 2.09140 -0.00002 0.00000 -0.00219 -0.00255 2.08885 A4 1.70885 -0.00003 0.00000 -0.03296 -0.03219 1.67666 A5 2.07654 0.00000 0.00000 0.00317 0.00217 2.07870 A6 2.10237 0.00002 0.00000 0.01314 0.01220 2.11458 A7 1.73615 -0.00004 0.00000 -0.00151 -0.00120 1.73495 A8 1.64502 -0.00005 0.00000 -0.01247 -0.01336 1.63166 A9 2.02289 0.00003 0.00000 0.00408 0.00473 2.02762 A10 1.70079 -0.00005 0.00000 0.01246 0.01322 1.71400 A11 2.07762 0.00001 0.00000 -0.00449 -0.00517 2.07244 A12 2.10667 -0.00003 0.00000 -0.00696 -0.00777 2.09890 A13 1.73648 0.00004 0.00000 0.00303 0.00324 1.73971 A14 1.63755 -0.00005 0.00000 0.02326 0.02242 1.65997 A15 2.02395 0.00004 0.00000 -0.00445 -0.00381 2.02014 A16 2.06986 -0.00002 0.00000 -0.00641 -0.00596 2.06390 A17 2.09083 0.00003 0.00000 0.00132 0.00099 2.09182 A18 2.09664 -0.00002 0.00000 0.00212 0.00187 2.09851 A19 1.55201 -0.00004 0.00000 -0.03649 -0.03616 1.51585 A20 1.87209 -0.00001 0.00000 -0.02562 -0.02525 1.84684 A21 1.80329 -0.00026 0.00000 -0.03458 -0.03135 1.77194 A22 2.21542 0.00002 0.00000 0.02314 0.02266 2.23807 A23 2.02036 0.00004 0.00000 0.02712 0.02843 2.04879 A24 1.90394 0.00010 0.00000 0.00507 -0.00214 1.90180 A25 1.86338 0.00003 0.00000 0.02748 0.02731 1.89068 A26 1.54025 0.00001 0.00000 0.03194 0.03180 1.57204 A27 1.80229 -0.00013 0.00000 -0.01994 -0.01582 1.78647 A28 2.22167 -0.00003 0.00000 -0.01506 -0.01486 2.20681 A29 1.90671 0.00000 0.00000 -0.01439 -0.01946 1.88725 A30 2.02371 0.00007 0.00000 0.00639 0.00868 2.03239 A31 1.92320 0.00000 0.00000 -0.00163 -0.00149 1.92171 A32 1.88663 -0.00003 0.00000 -0.00162 -0.00152 1.88511 A33 1.96892 0.00000 0.00000 -0.00047 -0.00085 1.96807 A34 1.83750 0.00001 0.00000 0.00287 0.00281 1.84031 A35 1.93729 0.00000 0.00000 -0.00167 -0.00144 1.93585 A36 1.90482 0.00001 0.00000 0.00281 0.00281 1.90764 A37 1.96892 0.00007 0.00000 0.00045 -0.00006 1.96887 A38 1.92349 0.00000 0.00000 -0.00036 -0.00022 1.92328 A39 1.88518 -0.00005 0.00000 0.00279 0.00296 1.88815 A40 1.93672 -0.00002 0.00000 0.00127 0.00153 1.93825 A41 1.90542 -0.00002 0.00000 -0.00154 -0.00150 1.90392 A42 1.83869 0.00002 0.00000 -0.00282 -0.00290 1.83579 A43 1.86416 -0.00025 0.00000 -0.01960 -0.04221 1.82196 A44 1.86339 -0.00030 0.00000 -0.01431 -0.03320 1.83019 A45 1.87720 0.00042 0.00000 -0.00678 -0.02405 1.85315 A46 1.91516 -0.00015 0.00000 -0.01308 -0.00826 1.90691 A47 1.91832 -0.00017 0.00000 0.00484 0.00858 1.92690 A48 1.91279 -0.00014 0.00000 0.00248 0.00728 1.92007 A49 1.91823 -0.00019 0.00000 0.00511 0.00872 1.92696 A50 1.92163 0.00023 0.00000 0.00706 0.00679 1.92842 D1 -1.15004 -0.00004 0.00000 -0.00326 -0.00223 -1.15227 D2 -2.99102 0.00003 0.00000 0.01779 0.01814 -2.97288 D3 0.59012 -0.00012 0.00000 -0.03531 -0.03545 0.55467 D4 1.74585 -0.00007 0.00000 0.00447 0.00521 1.75105 D5 -0.09513 -0.00001 0.00000 0.02552 0.02557 -0.06956 D6 -2.79718 -0.00015 0.00000 -0.02758 -0.02801 -2.82519 D7 -0.00295 0.00003 0.00000 0.02438 0.02438 0.02143 D8 2.89673 -0.00003 0.00000 0.01102 0.01078 2.90751 D9 -2.89973 0.00007 0.00000 0.01671 0.01698 -2.88276 D10 -0.00005 0.00001 0.00000 0.00335 0.00338 0.00333 D11 -3.04948 0.00000 0.00000 0.02642 0.02670 -3.02278 D12 0.98968 0.00001 0.00000 0.02133 0.02019 1.00987 D13 -1.02061 0.00001 0.00000 0.04180 0.04546 -0.97516 D14 -0.93294 -0.00001 0.00000 0.02012 0.02004 -0.91290 D15 3.10623 -0.00001 0.00000 0.01503 0.01353 3.11975 D16 1.09593 0.00000 0.00000 0.03551 0.03879 1.13473 D17 1.11195 0.00000 0.00000 0.02125 0.02174 1.13369 D18 -1.13207 0.00000 0.00000 0.01616 0.01523 -1.11685 D19 3.14082 0.00001 0.00000 0.03663 0.04049 -3.10188 D20 -0.56488 0.00010 0.00000 0.04956 0.04982 -0.51506 D21 -2.74029 0.00007 0.00000 0.04783 0.04801 -2.69228 D22 1.54273 0.00008 0.00000 0.04982 0.04993 1.59266 D23 1.21117 0.00003 0.00000 0.00569 0.00582 1.21698 D24 -0.96424 0.00001 0.00000 0.00396 0.00401 -0.96023 D25 -2.96441 0.00001 0.00000 0.00596 0.00593 -2.95848 D26 3.00337 -0.00004 0.00000 -0.00167 -0.00159 3.00179 D27 0.82796 -0.00006 0.00000 -0.00340 -0.00339 0.82457 D28 -1.17220 -0.00006 0.00000 -0.00140 -0.00147 -1.17367 D29 1.14806 -0.00002 0.00000 0.00811 0.00733 1.15539 D30 -1.75080 0.00003 0.00000 0.02164 0.02111 -1.72968 D31 2.98480 0.00000 0.00000 0.01801 0.01770 3.00250 D32 0.08594 0.00005 0.00000 0.03154 0.03148 0.11742 D33 -0.57925 0.00007 0.00000 -0.02562 -0.02557 -0.60482 D34 2.80508 0.00012 0.00000 -0.01209 -0.01179 2.79329 D35 -0.99847 0.00001 0.00000 0.01234 0.01356 -0.98492 D36 3.04024 0.00004 0.00000 0.01129 0.01063 3.05087 D37 1.01096 -0.00003 0.00000 -0.00157 -0.00462 1.00634 D38 -3.11400 0.00000 0.00000 0.01284 0.01442 -3.09958 D39 0.92472 0.00003 0.00000 0.01179 0.01149 0.93620 D40 -1.10457 -0.00004 0.00000 -0.00107 -0.00376 -1.10833 D41 1.12484 -0.00004 0.00000 0.01175 0.01262 1.13746 D42 -1.11963 -0.00001 0.00000 0.01070 0.00969 -1.10994 D43 3.13427 -0.00008 0.00000 -0.00216 -0.00556 3.12871 D44 2.71898 -0.00007 0.00000 0.03663 0.03657 2.75555 D45 -1.56481 -0.00007 0.00000 0.03828 0.03828 -1.52653 D46 0.54304 -0.00007 0.00000 0.04041 0.04023 0.58328 D47 0.95621 0.00003 0.00000 0.00886 0.00873 0.96494 D48 2.95561 0.00002 0.00000 0.01051 0.01044 2.96605 D49 -1.21973 0.00002 0.00000 0.01264 0.01239 -1.20733 D50 -0.83271 0.00000 0.00000 -0.00571 -0.00573 -0.83845 D51 1.16668 0.00000 0.00000 -0.00406 -0.00403 1.16266 D52 -3.00865 -0.00001 0.00000 -0.00193 -0.00208 -3.01073 D53 0.00514 0.00001 0.00000 -0.01954 -0.01954 -0.01440 D54 1.76639 0.00003 0.00000 0.03923 0.03878 1.80518 D55 -1.93282 0.00014 0.00000 -0.00342 -0.00536 -1.93818 D56 -1.77621 0.00007 0.00000 0.03966 0.03993 -1.73628 D57 -0.01495 0.00009 0.00000 0.09843 0.09825 0.08330 D58 2.56902 0.00020 0.00000 0.05579 0.05411 2.62313 D59 1.94724 -0.00024 0.00000 -0.06979 -0.06838 1.87887 D60 -2.57468 -0.00022 0.00000 -0.01103 -0.01005 -2.58474 D61 0.00929 -0.00011 0.00000 -0.05367 -0.05419 -0.04491 D62 2.05806 0.00006 0.00000 0.20890 0.20572 2.26378 D63 -2.56138 -0.00011 0.00000 0.15724 0.15530 -2.40608 D64 0.07069 0.00015 0.00000 0.25261 0.24953 0.32022 D65 -2.06342 0.00004 0.00000 -0.18383 -0.18168 -2.24511 D66 -0.08528 0.00002 0.00000 -0.16812 -0.16605 -0.25134 D67 2.56907 0.00008 0.00000 -0.21207 -0.21242 2.35665 D68 0.01279 -0.00002 0.00000 -0.04936 -0.04932 -0.03652 D69 2.18096 0.00002 0.00000 -0.04852 -0.04846 2.13250 D70 -2.08323 0.00002 0.00000 -0.05212 -0.05199 -2.13522 D71 -2.15542 -0.00003 0.00000 -0.04559 -0.04561 -2.20103 D72 0.01274 0.00001 0.00000 -0.04474 -0.04475 -0.03200 D73 2.03174 0.00001 0.00000 -0.04835 -0.04828 1.98346 D74 2.11023 -0.00005 0.00000 -0.04978 -0.04986 2.06037 D75 -2.00479 -0.00001 0.00000 -0.04893 -0.04900 -2.05379 D76 0.01421 -0.00001 0.00000 -0.05254 -0.05253 -0.03832 D77 -0.12210 -0.00018 0.00000 -0.35351 -0.35174 -0.47384 D78 -2.20172 -0.00018 0.00000 -0.34515 -0.34219 -2.54392 D79 1.96587 -0.00026 0.00000 -0.34862 -0.35078 1.61509 D80 0.12760 0.00011 0.00000 0.32175 0.32026 0.44786 D81 2.20874 0.00010 0.00000 0.30347 0.30049 2.50923 D82 -1.96043 0.00017 0.00000 0.31704 0.31939 -1.64104 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.617365 0.001800 NO RMS Displacement 0.091544 0.001200 NO Predicted change in Energy=-5.718945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.444408 0.887320 0.085137 2 6 0 -4.121528 0.225706 -1.081634 3 6 0 -4.175186 2.957623 -1.098526 4 6 0 -4.460664 2.297948 0.085799 5 1 0 -4.892088 0.343414 0.913107 6 1 0 -4.917072 2.833240 0.914038 7 6 0 -6.008347 0.914216 -2.286851 8 1 0 -5.680364 0.243456 -3.068161 9 6 0 -5.977902 2.296874 -2.277233 10 1 0 -5.679610 2.939318 -3.096157 11 1 0 -4.312885 4.037157 -1.143092 12 1 0 -4.260412 -0.852898 -1.134581 13 6 0 -3.161076 2.382146 -2.068721 14 1 0 -3.336117 2.779419 -3.077626 15 1 0 -2.167357 2.748821 -1.778384 16 6 0 -3.152557 0.823592 -2.078159 17 1 0 -3.355419 0.433922 -3.085044 18 1 0 -2.142411 0.468154 -1.830019 19 8 0 -7.036205 0.480449 -1.463822 20 8 0 -7.037673 2.750401 -1.483204 21 6 0 -7.874466 1.620383 -1.314254 22 1 0 -8.305675 1.621278 -0.310701 23 1 0 -8.674556 1.614412 -2.079980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379616 0.000000 3 C 2.399936 2.732496 0.000000 4 C 1.410721 2.402520 1.385386 0.000000 5 H 1.087100 2.141637 3.375605 2.165819 0.000000 6 H 2.167277 3.378585 2.148553 1.086658 2.489952 7 C 2.841295 2.342367 2.991339 3.152698 3.436799 8 H 3.447526 2.525188 3.675830 3.956775 4.059786 9 C 3.149482 3.027428 2.252938 2.808190 3.895288 10 H 3.982091 3.721507 2.500832 3.467279 4.840775 11 H 3.383388 3.816746 1.089192 2.134680 4.266986 12 H 2.133056 1.088796 3.811644 3.384857 2.454221 13 C 2.918998 2.558719 1.516862 2.517533 4.005512 14 H 3.848560 3.335012 2.156996 3.391707 4.927588 15 H 3.481789 3.266551 2.130065 2.989602 4.522639 16 C 2.520474 1.513087 2.561160 2.927043 3.493452 17 H 3.382530 2.154977 3.314715 3.840625 4.284245 18 H 3.023692 2.129733 3.296166 3.520341 3.886003 19 O 3.046674 2.950644 3.802008 3.512554 3.204030 20 O 3.557497 3.878048 2.895644 3.050813 4.017392 21 C 3.776370 4.010459 3.939470 3.751437 3.935272 22 H 3.950287 4.477617 4.412191 3.924182 3.844896 23 H 4.807343 4.863668 4.797062 4.786931 4.988094 6 7 8 9 10 6 H 0.000000 7 C 3.888345 0.000000 8 H 4.811185 1.080711 0.000000 9 C 3.405476 1.383026 2.220500 0.000000 10 H 4.083428 2.205466 2.696007 1.082750 0.000000 11 H 2.458911 3.733033 4.468563 2.662169 2.624434 12 H 4.267980 2.739652 2.637610 3.765167 4.499200 13 C 3.490538 3.210818 3.452490 2.825820 2.776523 14 H 4.293681 3.353375 3.453505 2.802233 2.349015 15 H 3.849310 4.286901 4.503509 3.869542 3.756160 16 C 4.013158 2.864839 2.776053 3.192611 3.449437 17 H 4.918144 2.811729 2.332795 3.316710 3.417454 18 H 4.563137 3.918307 3.755076 4.272611 4.496836 19 O 3.959870 1.386371 2.113853 2.254117 3.248215 20 O 3.201654 2.253206 3.261771 1.399745 2.116988 21 C 3.896471 2.219688 3.128290 2.232022 3.119640 22 H 3.801509 3.111724 4.048980 3.121251 4.048729 23 H 4.956650 2.764370 3.438198 2.788657 3.428949 11 12 13 14 15 11 H 0.000000 12 H 4.890343 0.000000 13 C 2.218674 3.542127 0.000000 14 H 2.505674 4.221785 1.098342 0.000000 15 H 2.581994 4.215180 1.098282 1.747846 0.000000 16 C 3.542274 2.219977 1.558606 2.204062 2.183344 17 H 4.203714 2.505837 2.205960 2.345588 2.911633 18 H 4.233273 2.591281 2.181289 2.885031 2.281388 19 O 4.491048 3.096972 4.358782 4.645458 5.380533 20 O 3.032472 4.562728 3.937823 4.030452 4.879253 21 C 4.307546 4.383011 4.833792 5.004943 5.836084 22 H 4.740435 4.812949 5.489668 5.804626 6.411271 23 H 5.076576 5.144518 5.566687 5.554410 6.612222 16 17 18 19 20 16 C 0.000000 17 H 1.098550 0.000000 18 H 1.099229 1.745752 0.000000 19 O 3.946882 4.022276 4.907491 0.000000 20 O 4.377293 4.635835 5.412257 2.270036 0.000000 21 C 4.849211 4.996515 5.869420 1.422850 1.416230 22 H 5.505891 5.797571 6.451655 2.059790 2.063374 23 H 5.578340 5.540481 6.636664 2.085599 2.079903 21 22 23 21 C 0.000000 22 H 1.092274 0.000000 23 H 1.107482 1.807338 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 0.848975 -0.742295 1.445180 2 6 0 1.152146 -1.371399 0.255366 3 6 0 1.066733 1.359276 0.306904 4 6 0 0.816537 0.667601 1.480906 5 1 0 0.426996 -1.311533 2.269612 6 1 0 0.373444 1.177052 2.332348 7 6 0 -0.770041 -0.676574 -0.888792 8 1 0 -0.452678 -1.324132 -1.693705 9 6 0 -0.755263 0.705708 -0.845877 10 1 0 -0.483543 1.371426 -1.655405 11 1 0 0.915642 2.437836 0.292082 12 1 0 1.024463 -2.449991 0.179122 13 6 0 2.064493 0.819829 -0.700242 14 1 0 1.861428 1.239382 -1.694774 15 1 0 3.060432 1.191285 -0.423932 16 6 0 2.090691 -0.737819 -0.748199 17 1 0 1.868900 -1.105303 -1.759425 18 1 0 3.110363 -1.086985 -0.532199 19 8 0 -1.773382 -1.142585 -0.053231 20 8 0 -1.801375 1.126985 -0.016745 21 6 0 -2.620967 -0.016812 0.143586 22 1 0 -3.028646 -0.045521 1.156520 23 1 0 -3.438569 -0.013802 -0.603431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672073 0.9964993 0.9244908 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 649.4877568195 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.015524 -0.000658 -0.006303 Ang= -1.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490034102 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 0.000326827 0.000258592 0.001484999 2 6 -0.000982643 -0.000639435 -0.001366531 3 6 0.000759465 -0.000162525 0.000722709 4 6 -0.000021607 0.000354148 -0.000724495 5 1 -0.000009393 -0.000000288 -0.000014358 6 1 -0.000253502 -0.000026819 -0.000057108 7 6 0.005695438 -0.001457537 0.000323220 8 1 -0.000313936 0.000129607 -0.000441958 9 6 -0.001408136 0.001678135 -0.001591158 10 1 0.000407933 0.000171579 0.000300858 11 1 -0.000300521 -0.000099427 -0.000283257 12 1 0.000512493 -0.000088541 0.000154972 13 6 -0.000991472 -0.000273647 -0.000062845 14 1 0.000052993 -0.000097527 0.000039793 15 1 0.000004471 -0.000036317 0.000156131 16 6 0.000687587 0.000506472 -0.000010075 17 1 -0.000115150 0.000115843 0.000113953 18 1 -0.000177518 -0.000013496 -0.000004540 19 8 -0.006662633 -0.001187358 -0.001079072 20 8 -0.001174901 0.002050828 -0.000753262 21 6 0.001384920 -0.001284408 0.002520705 22 1 0.000632763 0.000499704 0.000479275 23 1 0.001946520 -0.000397582 0.000092044 ------------------------------------------------------------------- Cartesian Forces: Max 0.006662633 RMS 0.001320480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003598923 RMS 0.000557870 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 0.00034 0.00151 0.00277 0.00428 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02372 0.02528 0.02831 0.03216 0.03497 Eigenvalues --- 0.03608 0.04079 0.04362 0.04637 0.05185 Eigenvalues --- 0.05188 0.05469 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07929 0.08523 0.09184 0.09383 Eigenvalues --- 0.09510 0.09992 0.10655 0.10957 0.11801 Eigenvalues --- 0.11870 0.12564 0.14557 0.18552 0.18960 Eigenvalues --- 0.22762 0.25300 0.25517 0.25886 0.28530 Eigenvalues --- 0.28655 0.29880 0.30408 0.31508 0.31814 Eigenvalues --- 0.31908 0.32727 0.33948 0.35260 0.35274 Eigenvalues --- 0.35972 0.36063 0.36972 0.38790 0.39047 Eigenvalues --- 0.41455 0.41525 0.43832 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56454 -0.55909 -0.17568 0.17394 -0.15719 D63 R13 D33 D3 D56 1 0.15331 0.12362 -0.11783 0.11764 -0.11248 RFO step: Lambda0=9.599369103D-06 Lambda=-1.36233689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04714620 RMS(Int)= 0.00259397 Iteration 2 RMS(Cart)= 0.00315522 RMS(Int)= 0.00085522 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00085522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60710 0.00123 0.00000 0.00604 0.00596 2.61306 R2 2.66588 0.00041 0.00000 0.00209 0.00188 2.66775 R3 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05430 R4 4.42643 -0.00025 0.00000 -0.06365 -0.06380 4.36263 R5 2.05753 0.00001 0.00000 0.00024 0.00024 2.05777 R6 2.85932 0.00015 0.00000 0.00262 0.00278 2.86211 R7 2.61800 -0.00031 0.00000 -0.00480 -0.00492 2.61308 R8 4.25744 -0.00035 0.00000 0.08466 0.08463 4.34207 R9 2.05828 -0.00005 0.00000 -0.00056 -0.00056 2.05771 R10 2.86645 -0.00040 0.00000 -0.00447 -0.00424 2.86221 R11 2.05349 0.00005 0.00000 0.00080 0.00080 2.05429 R12 2.04225 0.00014 0.00000 0.00103 0.00103 2.04327 R13 2.61354 0.00190 0.00000 0.00120 0.00117 2.61471 R14 2.61986 0.00360 0.00000 0.01483 0.01453 2.63439 R15 2.04610 -0.00001 0.00000 -0.00237 -0.00237 2.04373 R16 2.64513 0.00052 0.00000 -0.01231 -0.01183 2.63330 R17 2.07557 -0.00008 0.00000 -0.00026 -0.00026 2.07530 R18 2.07545 0.00003 0.00000 0.00090 0.00090 2.07635 R19 2.94534 -0.00017 0.00000 -0.00264 -0.00213 2.94321 R20 2.07596 -0.00013 0.00000 -0.00030 -0.00030 2.07566 R21 2.07724 -0.00016 0.00000 -0.00100 -0.00100 2.07624 R22 2.68880 -0.00127 0.00000 -0.00489 -0.00541 2.68338 R23 2.67629 0.00056 0.00000 0.00996 0.01005 2.68634 R24 2.06410 0.00019 0.00000 0.00283 0.00283 2.06693 R25 2.09284 -0.00147 0.00000 -0.00637 -0.00637 2.08647 A1 2.07445 -0.00027 0.00000 -0.00509 -0.00493 2.06952 A2 2.09505 0.00010 0.00000 0.00120 0.00110 2.09615 A3 2.08885 0.00015 0.00000 0.00161 0.00149 2.09034 A4 1.67666 0.00008 0.00000 0.01955 0.01976 1.69642 A5 2.07870 0.00012 0.00000 -0.00056 -0.00093 2.07778 A6 2.11458 -0.00033 0.00000 -0.00603 -0.00632 2.10826 A7 1.73495 0.00020 0.00000 0.00263 0.00271 1.73766 A8 1.63166 -0.00010 0.00000 0.00697 0.00673 1.63839 A9 2.02762 0.00014 0.00000 -0.00454 -0.00439 2.02324 A10 1.71400 0.00021 0.00000 -0.01274 -0.01250 1.70151 A11 2.07244 0.00007 0.00000 0.00494 0.00465 2.07709 A12 2.09890 -0.00009 0.00000 0.00507 0.00475 2.10365 A13 1.73971 -0.00029 0.00000 -0.00512 -0.00506 1.73465 A14 1.65997 -0.00011 0.00000 -0.01204 -0.01225 1.64772 A15 2.02014 0.00010 0.00000 0.00352 0.00361 2.02375 A16 2.06390 0.00029 0.00000 0.00456 0.00468 2.06858 A17 2.09182 -0.00015 0.00000 -0.00167 -0.00175 2.09007 A18 2.09851 -0.00012 0.00000 -0.00138 -0.00145 2.09706 A19 1.51585 0.00036 0.00000 0.02548 0.02569 1.54154 A20 1.84684 0.00005 0.00000 0.01953 0.01968 1.86652 A21 1.77194 0.00062 0.00000 0.01825 0.01892 1.79086 A22 2.23807 -0.00025 0.00000 -0.01437 -0.01491 2.22316 A23 2.04879 0.00031 0.00000 -0.01729 -0.01718 2.03161 A24 1.90180 -0.00050 0.00000 0.00141 -0.00083 1.90096 A25 1.89068 -0.00026 0.00000 -0.02079 -0.02087 1.86981 A26 1.57204 0.00013 0.00000 -0.02364 -0.02359 1.54845 A27 1.78647 -0.00034 0.00000 -0.00365 -0.00235 1.78412 A28 2.20681 -0.00008 0.00000 0.01320 0.01288 2.21969 A29 1.88725 0.00038 0.00000 0.01656 0.01501 1.90226 A30 2.03239 -0.00005 0.00000 -0.00127 -0.00116 2.03124 A31 1.92171 -0.00004 0.00000 0.00225 0.00225 1.92396 A32 1.88511 -0.00021 0.00000 -0.00093 -0.00092 1.88419 A33 1.96807 0.00043 0.00000 0.00153 0.00150 1.96957 A34 1.84031 0.00011 0.00000 -0.00140 -0.00141 1.83891 A35 1.93585 -0.00015 0.00000 0.00051 0.00054 1.93639 A36 1.90764 -0.00016 0.00000 -0.00226 -0.00228 1.90535 A37 1.96887 0.00001 0.00000 0.00048 0.00038 1.96925 A38 1.92328 -0.00003 0.00000 -0.00146 -0.00142 1.92186 A39 1.88815 -0.00004 0.00000 -0.00108 -0.00106 1.88709 A40 1.93825 -0.00001 0.00000 -0.00136 -0.00131 1.93694 A41 1.90392 0.00002 0.00000 0.00170 0.00171 1.90563 A42 1.83579 0.00004 0.00000 0.00187 0.00185 1.83764 A43 1.82196 -0.00071 0.00000 0.03359 0.02710 1.84906 A44 1.83019 -0.00053 0.00000 0.02251 0.01770 1.84789 A45 1.85315 0.00213 0.00000 0.02479 0.02016 1.87331 A46 1.90691 0.00006 0.00000 0.00731 0.00853 1.91543 A47 1.92690 -0.00158 0.00000 -0.01368 -0.01257 1.91433 A48 1.92007 -0.00047 0.00000 -0.00901 -0.00787 1.91219 A49 1.92696 -0.00118 0.00000 -0.01177 -0.01072 1.91624 A50 1.92842 0.00105 0.00000 0.00313 0.00302 1.93144 D1 -1.15227 0.00018 0.00000 0.00206 0.00234 -1.14993 D2 -2.97288 -0.00013 0.00000 -0.01264 -0.01256 -2.98544 D3 0.55467 0.00004 0.00000 0.02138 0.02134 0.57601 D4 1.75105 0.00009 0.00000 -0.00846 -0.00825 1.74280 D5 -0.06956 -0.00022 0.00000 -0.02316 -0.02315 -0.09271 D6 -2.82519 -0.00004 0.00000 0.01086 0.01075 -2.81444 D7 0.02143 -0.00019 0.00000 -0.02206 -0.02206 -0.00063 D8 2.90751 -0.00012 0.00000 -0.01572 -0.01577 2.89174 D9 -2.88276 -0.00009 0.00000 -0.01153 -0.01146 -2.89421 D10 0.00333 -0.00002 0.00000 -0.00518 -0.00517 -0.00184 D11 -3.02278 -0.00027 0.00000 -0.01332 -0.01317 -3.03595 D12 1.00987 -0.00014 0.00000 -0.00945 -0.00981 1.00006 D13 -0.97516 0.00014 0.00000 -0.02507 -0.02400 -0.99916 D14 -0.91290 -0.00008 0.00000 -0.00830 -0.00826 -0.92116 D15 3.11975 0.00005 0.00000 -0.00443 -0.00490 3.11485 D16 1.13473 0.00033 0.00000 -0.02004 -0.01909 1.11563 D17 1.13369 0.00007 0.00000 -0.01103 -0.01085 1.12284 D18 -1.11685 0.00020 0.00000 -0.00716 -0.00749 -1.12434 D19 -3.10188 0.00048 0.00000 -0.02278 -0.02168 -3.12355 D20 -0.51506 -0.00001 0.00000 -0.02045 -0.02038 -0.53544 D21 -2.69228 0.00001 0.00000 -0.01790 -0.01785 -2.71013 D22 1.59266 0.00000 0.00000 -0.01875 -0.01872 1.57395 D23 1.21698 -0.00004 0.00000 0.00598 0.00601 1.22299 D24 -0.96023 -0.00001 0.00000 0.00852 0.00854 -0.95170 D25 -2.95848 -0.00003 0.00000 0.00767 0.00767 -2.95081 D26 3.00179 0.00015 0.00000 0.01177 0.01177 3.01356 D27 0.82457 0.00018 0.00000 0.01432 0.01430 0.83887 D28 -1.17367 0.00016 0.00000 0.01347 0.01343 -1.16024 D29 1.15539 0.00022 0.00000 -0.00063 -0.00082 1.15457 D30 -1.72968 0.00015 0.00000 -0.00696 -0.00709 -1.73677 D31 3.00250 0.00003 0.00000 -0.01295 -0.01304 2.98945 D32 0.11742 -0.00004 0.00000 -0.01928 -0.01931 0.09811 D33 -0.60482 0.00024 0.00000 0.02026 0.02029 -0.58453 D34 2.79329 0.00017 0.00000 0.01393 0.01402 2.80731 D35 -0.98492 -0.00006 0.00000 -0.00787 -0.00752 -0.99243 D36 3.05087 0.00004 0.00000 -0.00658 -0.00686 3.04402 D37 1.00634 0.00010 0.00000 0.00098 0.00021 1.00654 D38 -3.09958 -0.00012 0.00000 -0.00801 -0.00756 -3.10714 D39 0.93620 -0.00001 0.00000 -0.00672 -0.00690 0.92931 D40 -1.10833 0.00005 0.00000 0.00083 0.00016 -1.10817 D41 1.13746 -0.00014 0.00000 -0.00782 -0.00753 1.12993 D42 -1.10994 -0.00004 0.00000 -0.00653 -0.00687 -1.11681 D43 3.12871 0.00003 0.00000 0.00102 0.00019 3.12890 D44 2.75555 0.00000 0.00000 -0.01543 -0.01543 2.74012 D45 -1.52653 -0.00001 0.00000 -0.01642 -0.01643 -1.54295 D46 0.58328 -0.00009 0.00000 -0.01893 -0.01897 0.56430 D47 0.96494 -0.00017 0.00000 0.00590 0.00586 0.97080 D48 2.96605 -0.00017 0.00000 0.00491 0.00486 2.97091 D49 -1.20733 -0.00025 0.00000 0.00240 0.00232 -1.20501 D50 -0.83845 0.00019 0.00000 0.01718 0.01718 -0.82127 D51 1.16266 0.00018 0.00000 0.01618 0.01619 1.17885 D52 -3.01073 0.00011 0.00000 0.01368 0.01364 -2.99708 D53 -0.01440 -0.00004 0.00000 0.00967 0.00968 -0.00473 D54 1.80518 -0.00013 0.00000 -0.03287 -0.03320 1.77197 D55 -1.93818 0.00030 0.00000 0.01584 0.01533 -1.92285 D56 -1.73628 -0.00047 0.00000 -0.03495 -0.03474 -1.77102 D57 0.08330 -0.00056 0.00000 -0.07749 -0.07762 0.00568 D58 2.62313 -0.00013 0.00000 -0.02879 -0.02909 2.59404 D59 1.87887 0.00048 0.00000 0.03990 0.04012 1.91899 D60 -2.58474 0.00039 0.00000 -0.00264 -0.00276 -2.58750 D61 -0.04491 0.00082 0.00000 0.04607 0.04577 0.00086 D62 2.26378 -0.00144 0.00000 -0.10817 -0.10892 2.15487 D63 -2.40608 -0.00064 0.00000 -0.07319 -0.07377 -2.47986 D64 0.32022 -0.00161 0.00000 -0.13864 -0.13933 0.18089 D65 -2.24511 0.00079 0.00000 0.08775 0.08808 -2.15702 D66 -0.25134 0.00049 0.00000 0.06919 0.06934 -0.18199 D67 2.35665 0.00084 0.00000 0.11722 0.11670 2.47335 D68 -0.03652 0.00009 0.00000 0.01840 0.01840 -0.01812 D69 2.13250 0.00005 0.00000 0.01579 0.01580 2.14830 D70 -2.13522 0.00011 0.00000 0.01829 0.01831 -2.11691 D71 -2.20103 -0.00006 0.00000 0.01391 0.01389 -2.18713 D72 -0.03200 -0.00010 0.00000 0.01130 0.01129 -0.02071 D73 1.98346 -0.00004 0.00000 0.01380 0.01380 1.99726 D74 2.06037 -0.00001 0.00000 0.01667 0.01664 2.07702 D75 -2.05379 -0.00005 0.00000 0.01406 0.01404 -2.03975 D76 -0.03832 0.00001 0.00000 0.01655 0.01655 -0.02177 D77 -0.47384 0.00136 0.00000 0.18143 0.18184 -0.29200 D78 -2.54392 0.00069 0.00000 0.17447 0.17514 -2.36878 D79 1.61509 0.00035 0.00000 0.17456 0.17393 1.78902 D80 0.44786 -0.00071 0.00000 -0.15522 -0.15548 0.29238 D81 2.50923 0.00033 0.00000 -0.13719 -0.13799 2.37124 D82 -1.64104 0.00056 0.00000 -0.14711 -0.14638 -1.78742 Item Value Threshold Converged? Maximum Force 0.003599 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.303491 0.001800 NO RMS Displacement 0.046888 0.001200 NO Predicted change in Energy=-8.544865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.479453 0.894620 0.078257 2 6 0 -4.154207 0.234075 -1.092192 3 6 0 -4.166442 2.967389 -1.094274 4 6 0 -4.486241 2.306318 0.077392 5 1 0 -4.942817 0.353170 0.899161 6 1 0 -4.956373 2.844031 0.896897 7 6 0 -5.987064 0.907946 -2.323531 8 1 0 -5.657033 0.250001 -3.115554 9 6 0 -5.985010 2.291586 -2.325381 10 1 0 -5.656604 2.943587 -3.123303 11 1 0 -4.306898 4.045883 -1.147303 12 1 0 -4.287905 -0.845327 -1.144806 13 6 0 -3.151807 2.383064 -2.055079 14 1 0 -3.312004 2.782003 -3.065639 15 1 0 -2.156821 2.740178 -1.755514 16 6 0 -3.154760 0.825615 -2.064345 17 1 0 -3.337385 0.438729 -3.075992 18 1 0 -2.155051 0.461041 -1.790831 19 8 0 -7.055727 0.458611 -1.549283 20 8 0 -7.050742 2.747686 -1.552088 21 6 0 -7.849575 1.604247 -1.277840 22 1 0 -8.145075 1.608002 -0.224750 23 1 0 -8.738982 1.603898 -1.932068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401911 2.733343 0.000000 4 C 1.411714 2.402574 1.382783 0.000000 5 H 1.087087 2.145128 3.377970 2.167615 0.000000 6 H 2.167447 3.378138 2.145686 1.087083 2.490899 7 C 2.835781 2.308607 3.011154 3.157902 3.432779 8 H 3.464485 2.520463 3.700221 3.974178 4.079054 9 C 3.161597 3.017607 2.297722 2.831933 3.904010 10 H 3.979188 3.704601 2.517560 3.467031 4.837351 11 H 3.385592 3.815264 1.088894 2.134978 4.269490 12 H 2.135414 1.088923 3.814986 3.386144 2.458273 13 C 2.920485 2.559318 1.514618 2.516751 4.006959 14 H 3.848277 3.331026 2.156551 3.388769 4.927314 15 H 3.487609 3.272628 2.127778 2.995660 4.528452 16 C 2.519984 1.514561 2.559636 2.924442 3.493239 17 H 3.385475 2.155120 3.317930 3.840779 4.287956 18 H 3.014021 2.129843 3.288261 3.511374 3.875478 19 O 3.078341 2.945874 3.853437 3.558420 3.235797 20 O 3.564184 3.862598 2.928661 3.070289 4.023143 21 C 3.701391 3.945578 3.931581 3.693450 3.841064 22 H 3.746667 4.308963 4.293428 3.737111 3.618319 23 H 4.763200 4.858186 4.844495 4.755747 4.898066 6 7 8 9 10 6 H 0.000000 7 C 3.896397 0.000000 8 H 4.829045 1.081254 0.000000 9 C 3.427297 1.383643 2.213596 0.000000 10 H 4.081941 2.211939 2.693597 1.081497 0.000000 11 H 2.458662 3.748750 4.483926 2.698423 2.634642 12 H 4.269282 2.711180 2.637821 3.756880 4.488168 13 C 3.490432 3.207293 3.456981 2.847539 2.780161 14 H 4.290628 3.349442 3.451476 2.816639 2.350869 15 H 3.857922 4.283746 4.505793 3.896282 3.763070 16 C 4.011081 2.845330 2.774480 3.198050 3.444766 17 H 4.918378 2.794130 2.327649 3.317592 3.413990 18 H 4.555209 3.894588 3.750107 4.278460 4.494372 19 O 4.010152 1.394060 2.110229 2.260213 3.257329 20 O 3.223847 2.260792 3.259644 1.393483 2.109672 21 C 3.825855 2.246609 3.165187 2.246415 3.163651 22 H 3.599122 3.090626 4.048613 3.089631 4.046960 23 H 4.883555 2.865422 3.568204 2.865653 3.565791 11 12 13 14 15 11 H 0.000000 12 H 4.891248 0.000000 13 C 2.218843 3.541444 0.000000 14 H 2.503442 4.218946 1.098202 0.000000 15 H 2.587976 4.215487 1.098756 1.747176 0.000000 16 C 3.540976 2.218472 1.557479 2.203354 2.181011 17 H 4.203731 2.506346 2.203891 2.343434 2.904145 18 H 4.230327 2.583218 2.181173 2.889729 2.279411 19 O 4.537199 3.086210 4.381775 4.659716 5.408083 20 O 3.062327 4.550702 3.948120 4.033632 4.898153 21 C 4.304555 4.324766 4.824903 5.017259 5.824599 22 H 4.639609 4.662948 5.374342 5.727784 6.283649 23 H 5.120793 5.141067 5.642584 5.667893 6.681852 16 17 18 19 20 16 C 0.000000 17 H 1.098390 0.000000 18 H 1.098700 1.746439 0.000000 19 O 3.951902 4.019615 4.906626 0.000000 20 O 4.374407 4.630614 5.408653 2.289082 0.000000 21 C 4.823499 4.995162 5.830753 1.419985 1.421548 22 H 5.375824 5.710575 6.296706 2.064501 2.063557 23 H 5.639748 5.642998 6.683877 2.071606 2.074317 21 22 23 21 C 0.000000 22 H 1.093770 0.000000 23 H 1.104110 1.807672 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 0.820895 -0.708240 1.466736 2 6 0 1.111979 -1.367274 0.286482 3 6 0 1.097311 1.366029 0.287678 4 6 0 0.812856 0.703451 1.467577 5 1 0 0.382467 -1.250962 2.300398 6 1 0 0.366684 1.239888 2.301193 7 6 0 -0.757057 -0.693773 -0.889429 8 1 0 -0.450008 -1.350595 -1.691561 9 6 0 -0.756262 0.689869 -0.889863 10 1 0 -0.452149 1.342996 -1.696447 11 1 0 0.954411 2.444451 0.239973 12 1 0 0.977722 -2.446741 0.236690 13 6 0 2.083613 0.783617 -0.703319 14 1 0 1.893270 1.183463 -1.708276 15 1 0 3.086706 1.141316 -0.432911 16 6 0 2.081740 -0.773823 -0.714155 17 1 0 1.869631 -1.159820 -1.720374 18 1 0 3.089413 -1.137780 -0.470696 19 8 0 -1.801978 -1.144876 -0.084414 20 8 0 -1.799069 1.144204 -0.084923 21 6 0 -2.588452 -0.000238 0.211594 22 1 0 -2.852700 0.002155 1.272962 23 1 0 -3.496806 -0.000707 -0.416061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520640 0.9974469 0.9261392 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 648.8553479152 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011740 0.001142 0.004615 Ang= 1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574721 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 0.000082359 -0.000044342 -0.000309907 2 6 -0.000155791 0.000148884 0.000162353 3 6 0.000146778 0.000015419 0.000145668 4 6 -0.000133577 -0.000048964 0.000019153 5 1 0.000003902 0.000002717 0.000014695 6 1 -0.000001506 -0.000008189 -0.000004841 7 6 -0.001252599 0.000405969 0.000428550 8 1 -0.000041672 0.000034790 -0.000007870 9 6 -0.000230238 -0.000370446 0.000102470 10 1 0.000110093 -0.000011633 0.000077198 11 1 -0.000032880 0.000007109 0.000004554 12 1 -0.000022814 0.000004185 0.000062708 13 6 0.000052529 0.000036094 0.000002299 14 1 -0.000048574 0.000022668 -0.000010820 15 1 0.000001277 0.000007671 -0.000070645 16 6 -0.000041332 -0.000070750 0.000017465 17 1 0.000043138 -0.000004769 -0.000014705 18 1 0.000004896 -0.000012893 0.000032394 19 8 0.001428902 -0.000206159 0.000101261 20 8 0.000141364 -0.000528485 0.000048089 21 6 0.000237050 0.000619992 -0.000906884 22 1 0.000139502 -0.000157091 -0.000097978 23 1 -0.000430810 0.000158224 0.000204793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428902 RMS 0.000303947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001068501 RMS 0.000142742 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 --- -0.03892 0.00035 0.00178 0.00326 0.00474 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02301 Eigenvalues --- 0.02385 0.02529 0.02833 0.03217 0.03510 Eigenvalues --- 0.03610 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07548 0.07938 0.08524 0.09192 0.09457 Eigenvalues --- 0.09537 0.10074 0.10657 0.10968 0.11803 Eigenvalues --- 0.11868 0.12641 0.14566 0.18600 0.18983 Eigenvalues --- 0.23129 0.25512 0.25759 0.25891 0.28656 Eigenvalues --- 0.29200 0.29885 0.30411 0.31510 0.31909 Eigenvalues --- 0.31970 0.32735 0.33957 0.35262 0.35276 Eigenvalues --- 0.35972 0.36064 0.37259 0.38792 0.39083 Eigenvalues --- 0.41529 0.41595 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56536 0.55823 -0.17505 0.17404 0.15769 D63 R13 D33 D3 D46 1 -0.15542 -0.12390 0.11840 -0.11688 -0.11277 RFO step: Lambda0=7.622607724D-07 Lambda=-2.64416476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00769684 RMS(Int)= 0.00004392 Iteration 2 RMS(Cart)= 0.00005179 RMS(Int)= 0.00001417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 -0.00027 0.00000 0.00051 0.00052 2.61358 R2 2.66775 -0.00007 0.00000 -0.00056 -0.00055 2.66720 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 4.36263 -0.00003 0.00000 -0.02097 -0.02097 4.34166 R5 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R6 2.86211 -0.00002 0.00000 0.00058 0.00058 2.86268 R7 2.61308 -0.00002 0.00000 -0.00053 -0.00052 2.61256 R8 4.34207 0.00002 0.00000 0.01405 0.01405 4.35611 R9 2.05771 0.00001 0.00000 0.00003 0.00003 2.05774 R10 2.86221 -0.00001 0.00000 -0.00034 -0.00034 2.86188 R11 2.05429 -0.00001 0.00000 0.00004 0.00004 2.05433 R12 2.04327 -0.00003 0.00000 0.00048 0.00048 2.04375 R13 2.61471 -0.00039 0.00000 -0.00054 -0.00055 2.61416 R14 2.63439 -0.00107 0.00000 -0.00177 -0.00177 2.63263 R15 2.04373 -0.00003 0.00000 -0.00042 -0.00042 2.04331 R16 2.63330 -0.00049 0.00000 -0.00264 -0.00265 2.63066 R17 2.07530 0.00002 0.00000 0.00031 0.00031 2.07561 R18 2.07635 -0.00001 0.00000 0.00002 0.00002 2.07637 R19 2.94321 0.00001 0.00000 0.00034 0.00033 2.94354 R20 2.07566 0.00001 0.00000 -0.00017 -0.00017 2.07549 R21 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07622 R22 2.68338 0.00023 0.00000 0.00149 0.00149 2.68487 R23 2.68634 -0.00054 0.00000 -0.00228 -0.00228 2.68405 R24 2.06693 -0.00013 0.00000 -0.00042 -0.00042 2.06651 R25 2.08647 0.00023 0.00000 0.00086 0.00086 2.08733 A1 2.06952 0.00005 0.00000 -0.00110 -0.00110 2.06841 A2 2.09615 -0.00002 0.00000 0.00079 0.00079 2.09694 A3 2.09034 -0.00003 0.00000 0.00004 0.00004 2.09038 A4 1.69642 -0.00004 0.00000 0.00400 0.00403 1.70044 A5 2.07778 -0.00002 0.00000 -0.00107 -0.00108 2.07670 A6 2.10826 0.00004 0.00000 -0.00331 -0.00337 2.10489 A7 1.73766 0.00000 0.00000 -0.00080 -0.00080 1.73686 A8 1.63839 0.00005 0.00000 0.00722 0.00722 1.64562 A9 2.02324 -0.00002 0.00000 0.00011 0.00011 2.02334 A10 1.70151 -0.00009 0.00000 -0.00424 -0.00422 1.69729 A11 2.07709 -0.00001 0.00000 0.00026 0.00025 2.07734 A12 2.10365 0.00005 0.00000 0.00342 0.00337 2.10703 A13 1.73465 0.00003 0.00000 0.00057 0.00057 1.73522 A14 1.64772 0.00002 0.00000 -0.00572 -0.00573 1.64199 A15 2.02375 -0.00002 0.00000 0.00031 0.00031 2.02406 A16 2.06858 -0.00005 0.00000 0.00087 0.00086 2.06944 A17 2.09007 0.00001 0.00000 0.00009 0.00010 2.09017 A18 2.09706 0.00003 0.00000 -0.00051 -0.00051 2.09655 A19 1.54154 0.00005 0.00000 0.00681 0.00683 1.54837 A20 1.86652 -0.00002 0.00000 0.00377 0.00376 1.87027 A21 1.79086 -0.00029 0.00000 -0.00420 -0.00419 1.78667 A22 2.22316 -0.00005 0.00000 -0.00424 -0.00427 2.21889 A23 2.03161 -0.00010 0.00000 -0.00001 -0.00001 2.03160 A24 1.90096 0.00026 0.00000 0.00033 0.00033 1.90129 A25 1.86981 0.00007 0.00000 -0.00337 -0.00339 1.86642 A26 1.54845 -0.00002 0.00000 -0.00621 -0.00620 1.54225 A27 1.78412 -0.00014 0.00000 0.00091 0.00092 1.78505 A28 2.21969 0.00003 0.00000 0.00322 0.00319 2.22288 A29 1.90226 -0.00001 0.00000 -0.00014 -0.00014 1.90212 A30 2.03124 0.00002 0.00000 0.00198 0.00197 2.03320 A31 1.92396 0.00001 0.00000 -0.00126 -0.00124 1.92272 A32 1.88419 0.00003 0.00000 0.00222 0.00224 1.88643 A33 1.96957 -0.00007 0.00000 -0.00037 -0.00044 1.96912 A34 1.83891 -0.00002 0.00000 -0.00095 -0.00096 1.83794 A35 1.93639 0.00003 0.00000 0.00041 0.00043 1.93682 A36 1.90535 0.00003 0.00000 -0.00001 0.00001 1.90537 A37 1.96925 0.00000 0.00000 0.00002 -0.00006 1.96919 A38 1.92186 0.00000 0.00000 0.00101 0.00103 1.92289 A39 1.88709 0.00000 0.00000 -0.00162 -0.00160 1.88549 A40 1.93694 0.00000 0.00000 -0.00036 -0.00034 1.93660 A41 1.90563 0.00001 0.00000 0.00006 0.00009 1.90571 A42 1.83764 0.00000 0.00000 0.00092 0.00090 1.83855 A43 1.84906 -0.00021 0.00000 -0.00182 -0.00184 1.84722 A44 1.84789 -0.00009 0.00000 -0.00050 -0.00051 1.84738 A45 1.87331 -0.00002 0.00000 -0.00053 -0.00055 1.87276 A46 1.91543 -0.00030 0.00000 -0.00332 -0.00331 1.91212 A47 1.91433 0.00039 0.00000 0.00398 0.00398 1.91831 A48 1.91219 -0.00006 0.00000 -0.00034 -0.00034 1.91186 A49 1.91624 0.00015 0.00000 0.00201 0.00201 1.91824 A50 1.93144 -0.00016 0.00000 -0.00176 -0.00176 1.92967 D1 -1.14993 -0.00003 0.00000 -0.00204 -0.00204 -1.15196 D2 -2.98544 0.00000 0.00000 -0.00324 -0.00324 -2.98868 D3 0.57601 0.00001 0.00000 0.00828 0.00826 0.58428 D4 1.74280 -0.00003 0.00000 -0.00325 -0.00324 1.73957 D5 -0.09271 0.00000 0.00000 -0.00444 -0.00444 -0.09715 D6 -2.81444 0.00001 0.00000 0.00708 0.00706 -2.80738 D7 -0.00063 -0.00002 0.00000 -0.00180 -0.00180 -0.00243 D8 2.89174 -0.00002 0.00000 0.00014 0.00015 2.89189 D9 -2.89421 -0.00002 0.00000 -0.00071 -0.00071 -2.89492 D10 -0.00184 -0.00002 0.00000 0.00123 0.00123 -0.00061 D11 -3.03595 0.00001 0.00000 -0.00542 -0.00540 -3.04136 D12 1.00006 0.00005 0.00000 -0.00418 -0.00418 0.99588 D13 -0.99916 -0.00010 0.00000 -0.00416 -0.00415 -1.00331 D14 -0.92116 -0.00002 0.00000 -0.00564 -0.00563 -0.92679 D15 3.11485 0.00002 0.00000 -0.00440 -0.00441 3.11044 D16 1.11563 -0.00013 0.00000 -0.00438 -0.00438 1.11126 D17 1.12284 -0.00003 0.00000 -0.00404 -0.00402 1.11881 D18 -1.12434 0.00001 0.00000 -0.00280 -0.00280 -1.12714 D19 -3.12355 -0.00014 0.00000 -0.00278 -0.00278 -3.12633 D20 -0.53544 -0.00001 0.00000 -0.01990 -0.01990 -0.55534 D21 -2.71013 0.00000 0.00000 -0.02020 -0.02019 -2.73032 D22 1.57395 0.00000 0.00000 -0.02093 -0.02093 1.55302 D23 1.22299 -0.00001 0.00000 -0.01131 -0.01132 1.21167 D24 -0.95170 -0.00001 0.00000 -0.01161 -0.01162 -0.96331 D25 -2.95081 -0.00001 0.00000 -0.01234 -0.01235 -2.96316 D26 3.01356 0.00000 0.00000 -0.00849 -0.00849 3.00506 D27 0.83887 0.00001 0.00000 -0.00879 -0.00879 0.83008 D28 -1.16024 0.00001 0.00000 -0.00951 -0.00952 -1.16976 D29 1.15457 -0.00001 0.00000 -0.00224 -0.00225 1.15233 D30 -1.73677 -0.00001 0.00000 -0.00428 -0.00429 -1.74106 D31 2.98945 -0.00003 0.00000 -0.00409 -0.00408 2.98538 D32 0.09811 -0.00003 0.00000 -0.00612 -0.00612 0.09199 D33 -0.58453 0.00002 0.00000 0.00637 0.00639 -0.57814 D34 2.80731 0.00002 0.00000 0.00433 0.00435 2.81166 D35 -0.99243 0.00002 0.00000 -0.00442 -0.00442 -0.99685 D36 3.04402 -0.00002 0.00000 -0.00478 -0.00479 3.03923 D37 1.00654 -0.00003 0.00000 -0.00545 -0.00545 1.00109 D38 -3.10714 0.00004 0.00000 -0.00368 -0.00367 -3.11081 D39 0.92931 0.00000 0.00000 -0.00404 -0.00404 0.92526 D40 -1.10817 0.00000 0.00000 -0.00471 -0.00471 -1.11288 D41 1.12993 0.00006 0.00000 -0.00280 -0.00280 1.12712 D42 -1.11681 0.00002 0.00000 -0.00316 -0.00318 -1.11999 D43 3.12890 0.00001 0.00000 -0.00383 -0.00384 3.12506 D44 2.74012 -0.00005 0.00000 -0.01893 -0.01894 2.72118 D45 -1.54295 -0.00005 0.00000 -0.01950 -0.01950 -1.56245 D46 0.56430 -0.00004 0.00000 -0.01822 -0.01823 0.54607 D47 0.97080 0.00004 0.00000 -0.01108 -0.01108 0.95972 D48 2.97091 0.00004 0.00000 -0.01165 -0.01164 2.95928 D49 -1.20501 0.00005 0.00000 -0.01037 -0.01037 -1.21538 D50 -0.82127 0.00000 0.00000 -0.00883 -0.00883 -0.83009 D51 1.17885 0.00000 0.00000 -0.00939 -0.00938 1.16946 D52 -2.99708 0.00001 0.00000 -0.00812 -0.00811 -3.00520 D53 -0.00473 -0.00002 0.00000 0.00529 0.00529 0.00056 D54 1.77197 0.00002 0.00000 -0.00435 -0.00437 1.76760 D55 -1.92285 0.00011 0.00000 0.00592 0.00591 -1.91694 D56 -1.77102 -0.00005 0.00000 -0.00504 -0.00502 -1.77604 D57 0.00568 0.00000 0.00000 -0.01468 -0.01468 -0.00900 D58 2.59404 0.00008 0.00000 -0.00441 -0.00440 2.58964 D59 1.91899 -0.00025 0.00000 0.00241 0.00242 1.92140 D60 -2.58750 -0.00021 0.00000 -0.00723 -0.00724 -2.59474 D61 0.00086 -0.00012 0.00000 0.00303 0.00303 0.00390 D62 2.15487 0.00015 0.00000 0.00449 0.00448 2.15934 D63 -2.47986 0.00003 0.00000 0.01013 0.01015 -2.46971 D64 0.18089 0.00021 0.00000 0.00209 0.00208 0.18297 D65 -2.15702 -0.00009 0.00000 -0.00378 -0.00377 -2.16079 D66 -0.18199 -0.00008 0.00000 -0.00720 -0.00720 -0.18919 D67 2.47335 0.00000 0.00000 0.00236 0.00235 2.47571 D68 -0.01812 0.00002 0.00000 0.02325 0.02325 0.00513 D69 2.14830 0.00001 0.00000 0.02431 0.02430 2.17260 D70 -2.11691 0.00001 0.00000 0.02525 0.02525 -2.09166 D71 -2.18713 0.00004 0.00000 0.02488 0.02489 -2.16225 D72 -0.02071 0.00004 0.00000 0.02594 0.02594 0.00522 D73 1.99726 0.00003 0.00000 0.02688 0.02689 2.02415 D74 2.07702 0.00003 0.00000 0.02581 0.02580 2.10282 D75 -2.03975 0.00003 0.00000 0.02686 0.02685 -2.01290 D76 -0.02177 0.00002 0.00000 0.02781 0.02781 0.00603 D77 -0.29200 -0.00026 0.00000 -0.00650 -0.00650 -0.29849 D78 -2.36878 0.00000 0.00000 -0.00394 -0.00394 -2.37272 D79 1.78902 0.00013 0.00000 -0.00218 -0.00218 1.78685 D80 0.29238 0.00019 0.00000 0.00848 0.00848 0.30086 D81 2.37124 -0.00022 0.00000 0.00401 0.00401 2.37526 D82 -1.78742 -0.00035 0.00000 0.00289 0.00289 -1.78453 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.039547 0.001800 NO RMS Displacement 0.007699 0.001200 NO Predicted change in Energy=-1.299980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.483557 0.895369 0.076793 2 6 0 -4.162918 0.236218 -1.096033 3 6 0 -4.159467 2.968972 -1.091507 4 6 0 -4.483086 2.306791 0.078154 5 1 0 -4.949545 0.354985 0.896888 6 1 0 -4.949285 2.845721 0.899131 7 6 0 -5.984476 0.910399 -2.323205 8 1 0 -5.657450 0.258189 -3.121538 9 6 0 -5.987240 2.293750 -2.323195 10 1 0 -5.656738 2.950578 -3.115972 11 1 0 -4.298129 4.047764 -1.143562 12 1 0 -4.299434 -0.842823 -1.149196 13 6 0 -3.154055 2.382061 -2.060121 14 1 0 -3.328240 2.774915 -3.070928 15 1 0 -2.155982 2.743538 -1.776442 16 6 0 -3.153052 0.824405 -2.059895 17 1 0 -3.321452 0.431292 -3.071510 18 1 0 -2.156439 0.463960 -1.770149 19 8 0 -7.050227 0.456175 -1.549478 20 8 0 -7.050678 2.744458 -1.546113 21 6 0 -7.848480 1.600034 -1.279335 22 1 0 -8.145820 1.598665 -0.226987 23 1 0 -8.738227 1.600936 -1.933869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383045 0.000000 3 C 2.402039 2.732760 0.000000 4 C 1.411422 2.401769 1.382505 0.000000 5 H 1.087067 2.145839 3.377998 2.167361 0.000000 6 H 2.167260 3.377656 2.145144 1.087102 2.490737 7 C 2.830720 2.297509 3.014210 3.157627 3.427618 8 H 3.466027 2.517296 3.703151 3.976672 4.081451 9 C 3.158556 3.011232 2.305155 2.833571 3.899302 10 H 3.974166 3.698568 2.518059 3.463288 4.831177 11 H 3.385446 3.814240 1.088912 2.134897 4.269004 12 H 2.135009 1.088941 3.814801 3.385289 2.458423 13 C 2.923051 2.559670 1.514441 2.518771 4.009579 14 H 3.843905 3.322933 2.155622 3.386669 4.922221 15 H 3.502544 3.282895 2.129297 3.007605 4.544873 16 C 2.518078 1.514867 2.559261 2.921936 3.491462 17 H 3.387871 2.156067 3.326034 3.845422 4.290069 18 H 3.002131 2.128909 3.278378 3.496503 3.863470 19 O 3.070088 2.930964 3.857510 3.558676 3.226113 20 O 3.555709 3.851363 2.935332 3.069580 4.011557 21 C 3.695719 3.934077 3.939301 3.697047 3.832742 22 H 3.741535 4.298258 4.303040 3.743017 3.609156 23 H 4.758446 4.847461 4.852437 4.759484 4.890776 6 7 8 9 10 6 H 0.000000 7 C 3.898787 0.000000 8 H 4.833487 1.081508 0.000000 9 C 3.430074 1.383353 2.211248 0.000000 10 H 4.078301 2.213193 2.692395 1.081273 0.000000 11 H 2.457948 3.752117 4.485646 2.705772 2.634396 12 H 4.268877 2.700270 2.635635 3.750341 4.483345 13 C 3.492134 3.200982 3.450279 2.846743 2.775151 14 H 4.288843 3.330331 3.429532 2.803732 2.335550 15 H 3.869324 4.279804 4.499614 3.896125 3.753999 16 C 4.008492 2.844941 2.778434 3.203268 3.450269 17 H 4.923952 2.807348 2.342937 3.336937 3.435454 18 H 4.538483 3.893462 3.758413 4.281241 4.499623 19 O 4.014918 1.393125 2.109597 2.259482 3.258491 20 O 3.225728 2.259299 3.256467 1.392083 2.109505 21 C 3.834421 2.244943 3.161466 2.243903 3.162426 22 H 3.611251 3.088567 4.045650 3.088155 4.045916 23 H 4.891979 2.865583 3.564367 2.863476 3.565736 11 12 13 14 15 11 H 0.000000 12 H 4.890591 0.000000 13 C 2.218908 3.541406 0.000000 14 H 2.505109 4.210025 1.098366 0.000000 15 H 2.586568 4.224904 1.098767 1.746674 0.000000 16 C 3.541315 2.218832 1.557656 2.203944 2.181185 17 H 4.213046 2.505017 2.203731 2.343633 2.895170 18 H 4.221741 2.585670 2.181383 2.899251 2.279587 19 O 4.542942 3.068304 4.376065 4.641611 5.407141 20 O 3.071999 4.538224 3.947051 4.022753 4.900112 21 C 4.314489 4.310477 4.822740 5.002272 5.827457 22 H 4.652196 4.648228 5.375110 5.716699 6.292035 23 H 5.130889 5.127432 5.639953 5.651468 6.682535 16 17 18 19 20 16 C 0.000000 17 H 1.098300 0.000000 18 H 1.098686 1.746958 0.000000 19 O 3.947669 4.027526 4.898767 0.000000 20 O 4.375164 4.645934 5.404113 2.288285 0.000000 21 C 4.822646 5.007178 5.825023 1.420773 1.420340 22 H 5.374641 5.720892 6.288211 2.062665 2.062103 23 H 5.640307 5.657185 6.681276 2.075470 2.075047 21 22 23 21 C 0.000000 22 H 1.093549 0.000000 23 H 1.104566 1.806764 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 0.814161 -0.704163 1.467685 2 6 0 1.099986 -1.366065 0.287430 3 6 0 1.106446 1.366687 0.286187 4 6 0 0.816157 0.707257 1.466104 5 1 0 0.371563 -1.242352 2.302056 6 1 0 0.374512 1.248382 2.299125 7 6 0 -0.755656 -0.692365 -0.887844 8 1 0 -0.452587 -1.346568 -1.693962 9 6 0 -0.756961 0.690985 -0.890622 10 1 0 -0.448878 1.345825 -1.694003 11 1 0 0.967470 2.445524 0.235934 12 1 0 0.960851 -2.445060 0.240484 13 6 0 2.082749 0.776680 -0.709932 14 1 0 1.879762 1.167662 -1.716081 15 1 0 3.089003 1.137625 -0.456041 16 6 0 2.082117 -0.780972 -0.706505 17 1 0 1.884061 -1.175963 -1.711999 18 1 0 3.086327 -1.141934 -0.445010 19 8 0 -1.799017 -1.143821 -0.082621 20 8 0 -1.796959 1.144463 -0.083990 21 6 0 -2.587901 0.001475 0.208165 22 1 0 -2.854625 0.002587 1.268686 23 1 0 -3.496239 0.002031 -0.420315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532313 0.9986487 0.9271103 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 649.0978004969 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001344 0.000182 0.000878 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584423 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000058172 -0.000054748 -0.000094623 2 6 0.000128572 0.000051230 0.000131110 3 6 -0.000127355 0.000066849 -0.000102967 4 6 0.000065564 -0.000006371 0.000097726 5 1 -0.000038165 0.000004211 -0.000018248 6 1 0.000006617 0.000000640 -0.000001991 7 6 -0.000104288 -0.000056259 -0.000353681 8 1 0.000073861 -0.000023877 0.000049930 9 6 0.000330416 -0.000039581 0.000084284 10 1 -0.000059393 -0.000041370 -0.000075726 11 1 0.000064929 0.000010930 0.000043022 12 1 -0.000043885 0.000008164 -0.000026713 13 6 0.000086948 -0.000015094 -0.000007708 14 1 -0.000000311 -0.000009156 0.000013588 15 1 -0.000019239 0.000012582 0.000002977 16 6 -0.000119816 -0.000028640 -0.000004438 17 1 -0.000006095 -0.000001417 -0.000005918 18 1 0.000004311 -0.000001376 -0.000005851 19 8 0.000005928 0.000197831 0.000087056 20 8 -0.000171815 0.000174816 0.000049837 21 6 -0.000061399 -0.000224761 0.000141072 22 1 -0.000022088 -0.000005442 0.000028921 23 1 0.000064875 -0.000019163 -0.000031659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353681 RMS 0.000093133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263008 RMS 0.000038297 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 --- -0.03894 0.00008 0.00235 0.00354 0.00479 Eigenvalues --- 0.01344 0.01442 0.01499 0.01600 0.02301 Eigenvalues --- 0.02387 0.02530 0.02835 0.03217 0.03523 Eigenvalues --- 0.03612 0.04080 0.04362 0.04652 0.05187 Eigenvalues --- 0.05191 0.05474 0.07203 0.07204 0.07504 Eigenvalues --- 0.07548 0.07941 0.08524 0.09193 0.09457 Eigenvalues --- 0.09553 0.10093 0.10657 0.10972 0.11803 Eigenvalues --- 0.11868 0.12640 0.14567 0.18601 0.18982 Eigenvalues --- 0.23141 0.25513 0.25759 0.25892 0.28657 Eigenvalues --- 0.29187 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31971 0.32739 0.33960 0.35262 0.35276 Eigenvalues --- 0.35972 0.36064 0.37272 0.38792 0.39086 Eigenvalues --- 0.41532 0.41597 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56630 0.55712 -0.17583 0.17349 0.15731 D63 R13 D33 D3 D54 1 -0.15490 -0.12385 0.11899 -0.11626 -0.11357 RFO step: Lambda0=1.632506005D-10 Lambda=-6.46695429D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01177007 RMS(Int)= 0.00008168 Iteration 2 RMS(Cart)= 0.00010367 RMS(Int)= 0.00002253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61358 -0.00007 0.00000 -0.00115 -0.00116 2.61241 R2 2.66720 0.00002 0.00000 0.00014 0.00012 2.66732 R3 2.05426 0.00000 0.00000 0.00010 0.00010 2.05436 R4 4.34166 -0.00005 0.00000 0.00894 0.00894 4.35061 R5 2.05780 0.00000 0.00000 -0.00017 -0.00017 2.05763 R6 2.86268 -0.00005 0.00000 -0.00056 -0.00055 2.86213 R7 2.61256 0.00006 0.00000 0.00110 0.00109 2.61364 R8 4.35611 0.00001 0.00000 -0.00965 -0.00965 4.34646 R9 2.05774 0.00000 0.00000 0.00015 0.00015 2.05790 R10 2.86188 0.00003 0.00000 0.00036 0.00037 2.86225 R11 2.05433 0.00000 0.00000 -0.00014 -0.00014 2.05419 R12 2.04375 0.00000 0.00000 -0.00035 -0.00035 2.04340 R13 2.61416 -0.00002 0.00000 0.00011 0.00009 2.61425 R14 2.63263 0.00002 0.00000 0.00023 0.00023 2.63286 R15 2.04331 0.00001 0.00000 0.00039 0.00039 2.04370 R16 2.63066 0.00026 0.00000 0.00215 0.00215 2.63280 R17 2.07561 -0.00002 0.00000 0.00023 0.00023 2.07584 R18 2.07637 -0.00001 0.00000 -0.00025 -0.00025 2.07612 R19 2.94354 0.00003 0.00000 -0.00001 0.00001 2.94356 R20 2.07549 0.00001 0.00000 -0.00032 -0.00032 2.07517 R21 2.07622 0.00000 0.00000 0.00024 0.00024 2.07645 R22 2.68487 -0.00011 0.00000 -0.00159 -0.00158 2.68329 R23 2.68405 0.00015 0.00000 0.00163 0.00164 2.68569 R24 2.06651 0.00003 0.00000 0.00016 0.00016 2.06667 R25 2.08733 -0.00003 0.00000 -0.00021 -0.00021 2.08712 A1 2.06841 0.00002 0.00000 0.00024 0.00021 2.06862 A2 2.09694 -0.00001 0.00000 0.00048 0.00049 2.09744 A3 2.09038 -0.00001 0.00000 -0.00009 -0.00007 2.09031 A4 1.70044 0.00000 0.00000 -0.00086 -0.00084 1.69960 A5 2.07670 -0.00001 0.00000 0.00118 0.00118 2.07787 A6 2.10489 0.00002 0.00000 -0.00191 -0.00193 2.10295 A7 1.73686 -0.00002 0.00000 -0.00365 -0.00363 1.73323 A8 1.64562 -0.00001 0.00000 0.00228 0.00224 1.64786 A9 2.02334 0.00000 0.00000 0.00162 0.00166 2.02500 A10 1.69729 -0.00001 0.00000 0.00005 0.00007 1.69735 A11 2.07734 0.00000 0.00000 -0.00126 -0.00127 2.07607 A12 2.10703 -0.00002 0.00000 0.00219 0.00216 2.10919 A13 1.73522 0.00004 0.00000 0.00412 0.00413 1.73935 A14 1.64199 -0.00001 0.00000 -0.00225 -0.00229 1.63971 A15 2.02406 0.00001 0.00000 -0.00167 -0.00163 2.02244 A16 2.06944 -0.00002 0.00000 -0.00021 -0.00024 2.06920 A17 2.09017 0.00001 0.00000 -0.00004 -0.00003 2.09013 A18 2.09655 0.00000 0.00000 -0.00078 -0.00077 2.09578 A19 1.54837 -0.00001 0.00000 -0.00153 -0.00150 1.54688 A20 1.87027 0.00001 0.00000 -0.00266 -0.00272 1.86756 A21 1.78667 -0.00007 0.00000 -0.00608 -0.00605 1.78062 A22 2.21889 0.00003 0.00000 0.00355 0.00352 2.22241 A23 2.03160 0.00002 0.00000 0.00096 0.00094 2.03254 A24 1.90129 -0.00002 0.00000 0.00084 0.00085 1.90214 A25 1.86642 0.00000 0.00000 0.00272 0.00267 1.86909 A26 1.54225 0.00005 0.00000 0.00307 0.00310 1.54536 A27 1.78505 0.00001 0.00000 0.00401 0.00404 1.78908 A28 2.22288 -0.00005 0.00000 -0.00309 -0.00313 2.21975 A29 1.90212 -0.00002 0.00000 -0.00133 -0.00132 1.90080 A30 2.03320 0.00003 0.00000 -0.00068 -0.00071 2.03250 A31 1.92272 0.00000 0.00000 -0.00153 -0.00149 1.92123 A32 1.88643 0.00000 0.00000 0.00182 0.00185 1.88828 A33 1.96912 -0.00002 0.00000 -0.00056 -0.00067 1.96846 A34 1.83794 0.00000 0.00000 -0.00046 -0.00048 1.83747 A35 1.93682 0.00000 0.00000 0.00011 0.00014 1.93696 A36 1.90537 0.00002 0.00000 0.00071 0.00074 1.90611 A37 1.96919 0.00002 0.00000 0.00058 0.00047 1.96966 A38 1.92289 0.00000 0.00000 0.00143 0.00146 1.92435 A39 1.88549 -0.00001 0.00000 -0.00186 -0.00183 1.88366 A40 1.93660 0.00000 0.00000 -0.00020 -0.00017 1.93642 A41 1.90571 -0.00001 0.00000 -0.00048 -0.00045 1.90526 A42 1.83855 0.00000 0.00000 0.00045 0.00043 1.83898 A43 1.84722 0.00012 0.00000 0.00057 0.00057 1.84779 A44 1.84738 -0.00004 0.00000 0.00006 0.00005 1.84743 A45 1.87276 -0.00003 0.00000 -0.00023 -0.00023 1.87254 A46 1.91212 0.00004 0.00000 0.00113 0.00112 1.91324 A47 1.91831 -0.00006 0.00000 -0.00110 -0.00110 1.91721 A48 1.91186 0.00002 0.00000 0.00004 0.00004 1.91190 A49 1.91824 0.00000 0.00000 -0.00062 -0.00061 1.91763 A50 1.92967 0.00003 0.00000 0.00075 0.00075 1.93042 D1 -1.15196 -0.00003 0.00000 -0.00393 -0.00391 -1.15587 D2 -2.98868 0.00000 0.00000 0.00055 0.00055 -2.98813 D3 0.58428 -0.00004 0.00000 -0.00220 -0.00222 0.58205 D4 1.73957 -0.00002 0.00000 -0.00113 -0.00111 1.73846 D5 -0.09715 0.00001 0.00000 0.00336 0.00335 -0.09380 D6 -2.80738 -0.00003 0.00000 0.00060 0.00058 -2.80680 D7 -0.00243 0.00004 0.00000 0.01148 0.01148 0.00905 D8 2.89189 0.00002 0.00000 0.00671 0.00671 2.89860 D9 -2.89492 0.00003 0.00000 0.00860 0.00861 -2.88632 D10 -0.00061 0.00001 0.00000 0.00383 0.00383 0.00323 D11 -3.04136 0.00002 0.00000 -0.00967 -0.00967 -3.05103 D12 0.99588 -0.00001 0.00000 -0.01231 -0.01228 0.98359 D13 -1.00331 0.00004 0.00000 -0.00956 -0.00956 -1.01287 D14 -0.92679 0.00001 0.00000 -0.00959 -0.00959 -0.93638 D15 3.11044 -0.00003 0.00000 -0.01223 -0.01220 3.09824 D16 1.11126 0.00002 0.00000 -0.00948 -0.00948 1.10178 D17 1.11881 0.00000 0.00000 -0.00803 -0.00800 1.11081 D18 -1.12714 -0.00003 0.00000 -0.01067 -0.01061 -1.13775 D19 -3.12633 0.00002 0.00000 -0.00792 -0.00789 -3.13422 D20 -0.55534 0.00002 0.00000 -0.01790 -0.01790 -0.57324 D21 -2.73032 0.00001 0.00000 -0.01915 -0.01914 -2.74946 D22 1.55302 0.00002 0.00000 -0.01941 -0.01941 1.53361 D23 1.21167 0.00002 0.00000 -0.01787 -0.01788 1.19379 D24 -0.96331 0.00001 0.00000 -0.01912 -0.01912 -0.98244 D25 -2.96316 0.00001 0.00000 -0.01938 -0.01940 -2.98255 D26 3.00506 -0.00001 0.00000 -0.02050 -0.02051 2.98455 D27 0.83008 -0.00002 0.00000 -0.02176 -0.02175 0.80833 D28 -1.16976 -0.00002 0.00000 -0.02202 -0.02203 -1.19179 D29 1.15233 -0.00003 0.00000 -0.00349 -0.00351 1.14882 D30 -1.74106 -0.00001 0.00000 0.00119 0.00117 -1.73989 D31 2.98538 0.00001 0.00000 0.00104 0.00104 2.98641 D32 0.09199 0.00003 0.00000 0.00572 0.00572 0.09771 D33 -0.57814 -0.00001 0.00000 -0.00135 -0.00133 -0.57947 D34 2.81166 0.00001 0.00000 0.00334 0.00335 2.81501 D35 -0.99685 -0.00001 0.00000 -0.01260 -0.01262 -1.00947 D36 3.03923 0.00002 0.00000 -0.01099 -0.01099 3.02824 D37 1.00109 -0.00002 0.00000 -0.01131 -0.01131 0.98978 D38 -3.11081 -0.00001 0.00000 -0.01232 -0.01235 -3.12316 D39 0.92526 0.00002 0.00000 -0.01072 -0.01072 0.91454 D40 -1.11288 -0.00003 0.00000 -0.01103 -0.01104 -1.12392 D41 1.12712 -0.00003 0.00000 -0.01079 -0.01084 1.11628 D42 -1.11999 0.00000 0.00000 -0.00918 -0.00921 -1.12920 D43 3.12506 -0.00004 0.00000 -0.00950 -0.00954 3.11552 D44 2.72118 -0.00001 0.00000 -0.02011 -0.02012 2.70106 D45 -1.56245 -0.00001 0.00000 -0.02045 -0.02045 -1.58290 D46 0.54607 0.00000 0.00000 -0.01867 -0.01867 0.52740 D47 0.95972 0.00002 0.00000 -0.01918 -0.01918 0.94054 D48 2.95928 0.00002 0.00000 -0.01953 -0.01951 2.93976 D49 -1.21538 0.00002 0.00000 -0.01775 -0.01773 -1.23312 D50 -0.83009 -0.00003 0.00000 -0.02236 -0.02237 -0.85246 D51 1.16946 -0.00003 0.00000 -0.02271 -0.02270 1.14677 D52 -3.00520 -0.00002 0.00000 -0.02093 -0.02092 -3.02612 D53 0.00056 0.00003 0.00000 0.01451 0.01451 0.01507 D54 1.76760 0.00007 0.00000 0.01948 0.01945 1.78705 D55 -1.91694 0.00002 0.00000 0.00921 0.00920 -1.90775 D56 -1.77604 0.00002 0.00000 0.01711 0.01714 -1.75890 D57 -0.00900 0.00007 0.00000 0.02208 0.02208 0.01308 D58 2.58964 0.00002 0.00000 0.01181 0.01182 2.60146 D59 1.92140 -0.00005 0.00000 0.00663 0.00664 1.92804 D60 -2.59474 -0.00001 0.00000 0.01160 0.01158 -2.58316 D61 0.00390 -0.00006 0.00000 0.00133 0.00133 0.00522 D62 2.15934 0.00002 0.00000 -0.00629 -0.00632 2.15302 D63 -2.46971 -0.00003 0.00000 -0.01093 -0.01092 -2.48063 D64 0.18297 0.00004 0.00000 -0.00078 -0.00078 0.18220 D65 -2.16079 0.00007 0.00000 -0.00548 -0.00544 -2.16623 D66 -0.18919 0.00007 0.00000 -0.00106 -0.00107 -0.19026 D67 2.47571 0.00000 0.00000 -0.01090 -0.01091 2.46480 D68 0.00513 -0.00001 0.00000 0.02595 0.02595 0.03107 D69 2.17260 0.00000 0.00000 0.02811 0.02810 2.20070 D70 -2.09166 -0.00001 0.00000 0.02826 0.02826 -2.06339 D71 -2.16225 -0.00001 0.00000 0.02830 0.02831 -2.13394 D72 0.00522 0.00000 0.00000 0.03046 0.03046 0.03568 D73 2.02415 0.00000 0.00000 0.03060 0.03062 2.05478 D74 2.10282 -0.00002 0.00000 0.02837 0.02837 2.13119 D75 -2.01290 -0.00001 0.00000 0.03054 0.03052 -1.98238 D76 0.00603 -0.00001 0.00000 0.03068 0.03068 0.03672 D77 -0.29849 0.00000 0.00000 0.00018 0.00017 -0.29832 D78 -2.37272 -0.00004 0.00000 -0.00036 -0.00036 -2.37309 D79 1.78685 -0.00006 0.00000 -0.00131 -0.00132 1.78553 D80 0.30086 -0.00006 0.00000 0.00061 0.00062 0.30148 D81 2.37526 -0.00001 0.00000 0.00185 0.00186 2.37711 D82 -1.78453 0.00003 0.00000 0.00242 0.00242 -1.78211 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.052726 0.001800 NO RMS Displacement 0.011769 0.001200 NO Predicted change in Energy=-3.299241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.489517 0.895954 0.075675 2 6 0 -4.166363 0.235481 -1.094991 3 6 0 -4.156039 2.968249 -1.093083 4 6 0 -4.478735 2.307398 0.078265 5 1 0 -4.962391 0.358343 0.893721 6 1 0 -4.940728 2.848934 0.899809 7 6 0 -5.983958 0.919119 -2.331641 8 1 0 -5.649778 0.273101 -3.131789 9 6 0 -5.986802 2.302429 -2.315869 10 1 0 -5.665007 2.965749 -3.107104 11 1 0 -4.286559 4.048278 -1.142119 12 1 0 -4.310522 -0.842327 -1.151125 13 6 0 -3.158874 2.377937 -2.068439 14 1 0 -3.350746 2.758835 -3.080749 15 1 0 -2.159334 2.749387 -1.803967 16 6 0 -3.147964 0.820405 -2.051373 17 1 0 -3.298230 0.415635 -3.061065 18 1 0 -2.153449 0.470025 -1.742248 19 8 0 -7.049168 0.454890 -1.562902 20 8 0 -7.050282 2.742786 -1.530913 21 6 0 -7.847648 1.593897 -1.277747 22 1 0 -8.145160 1.579697 -0.225455 23 1 0 -8.736723 1.602148 -1.932958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382430 0.000000 3 C 2.402417 2.732789 0.000000 4 C 1.411487 2.401447 1.383081 0.000000 5 H 1.087122 2.145630 3.377751 2.167419 0.000000 6 H 2.167237 3.377722 2.145132 1.087029 2.490692 7 C 2.833560 2.302242 3.012349 3.162382 3.429435 8 H 3.467273 2.520016 3.694781 3.976702 4.084666 9 C 3.152699 3.012775 2.300047 2.829517 3.889775 10 H 3.974407 3.707951 2.516599 3.462260 4.826886 11 H 3.385463 3.814983 1.088992 2.134697 4.268139 12 H 2.135112 1.088854 3.814148 3.385331 2.459256 13 C 2.926450 2.559835 1.514637 2.520981 4.013206 14 H 3.837986 3.312972 2.154801 3.384601 4.914893 15 H 3.521083 3.294016 2.130748 3.019565 4.566371 16 C 2.515911 1.514576 2.558860 2.918468 3.489875 17 H 3.389544 2.156747 3.335360 3.850682 4.291042 18 H 2.990565 2.127388 3.266941 3.478098 3.853695 19 O 3.071040 2.928762 3.861075 3.568241 3.224741 20 O 3.542518 3.846245 2.935843 3.064616 3.990452 21 C 3.687264 3.928174 3.943466 3.701003 3.816618 22 H 3.731207 4.288804 4.312070 3.750262 3.588074 23 H 4.751007 4.843362 4.853276 4.761602 4.876755 6 7 8 9 10 6 H 0.000000 7 C 3.905738 0.000000 8 H 4.836471 1.081320 0.000000 9 C 3.425423 1.383402 2.213026 0.000000 10 H 4.073522 2.211733 2.692805 1.081480 0.000000 11 H 2.456794 3.753367 4.479857 2.704904 2.633088 12 H 4.269531 2.701240 2.638336 3.749138 4.490204 13 C 3.493900 3.190380 3.430110 2.839736 2.775797 14 H 4.287307 3.298412 3.386300 2.782470 2.323642 15 H 3.880267 4.272712 4.480883 3.887329 3.746295 16 C 4.004798 2.851518 2.779553 3.213309 3.471682 17 H 4.930240 2.828195 2.356925 3.368045 3.479488 18 H 4.517587 3.901522 3.767482 4.287347 4.519128 19 O 4.030126 1.393248 2.110153 2.260305 3.256512 20 O 3.220233 2.259198 3.259381 1.393220 2.110232 21 C 3.842793 2.244852 3.164271 2.245542 3.161082 22 H 3.625682 3.089204 4.047333 3.090417 4.046751 23 H 4.897818 2.864121 3.568304 2.863403 3.559980 11 12 13 14 15 11 H 0.000000 12 H 4.890672 0.000000 13 C 2.218058 3.540884 0.000000 14 H 2.509322 4.196783 1.098485 0.000000 15 H 2.578808 4.237242 1.098636 1.746346 0.000000 16 C 3.541512 2.219609 1.557664 2.204143 2.181644 17 H 4.225547 2.501014 2.203488 2.343872 2.885096 18 H 4.208825 2.593195 2.181149 2.909254 2.280205 19 O 4.552088 3.058188 4.368989 4.614146 5.406784 20 O 3.081174 4.528086 3.945264 4.011087 4.898569 21 C 4.327093 4.296800 4.819182 4.982973 5.828292 22 H 4.671506 4.628987 5.375577 5.703462 6.300000 23 H 5.139351 5.116442 5.633169 5.627086 6.677937 16 17 18 19 20 16 C 0.000000 17 H 1.098133 0.000000 18 H 1.098811 1.747215 0.000000 19 O 3.948620 4.039253 4.899027 0.000000 20 O 4.381155 4.672783 5.402693 2.288120 0.000000 21 C 4.825331 5.026503 5.822607 1.419937 1.421207 22 H 5.374241 5.734846 6.279541 2.062803 2.062948 23 H 5.644410 5.679581 6.682632 2.073881 2.075278 21 22 23 21 C 0.000000 22 H 1.093633 0.000000 23 H 1.104456 1.807212 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 0.807103 -0.694781 1.471295 2 6 0 1.096034 -1.365135 0.297303 3 6 0 1.109745 1.367542 0.276791 4 6 0 0.819677 0.716620 1.462149 5 1 0 0.357024 -1.225096 2.306776 6 1 0 0.381892 1.265428 2.292081 7 6 0 -0.755152 -0.688849 -0.892682 8 1 0 -0.444646 -1.341779 -1.696748 9 6 0 -0.755858 0.694545 -0.888035 10 1 0 -0.455881 1.351000 -1.693442 11 1 0 0.979201 2.447329 0.222741 12 1 0 0.949023 -2.443150 0.254017 13 6 0 2.078052 0.767944 -0.721702 14 1 0 1.857939 1.140949 -1.731200 15 1 0 3.085161 1.140063 -0.488762 16 6 0 2.087542 -0.789414 -0.692343 17 1 0 1.908134 -1.202090 -1.694045 18 1 0 3.090016 -1.138734 -0.408782 19 8 0 -1.798639 -1.145323 -0.090244 20 8 0 -1.796051 1.142756 -0.076761 21 6 0 -2.587298 -0.002898 0.208259 22 1 0 -2.854787 -0.008186 1.268662 23 1 0 -3.494632 0.001362 -0.421463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533121 0.9990360 0.9274584 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 649.1297967211 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002197 0.000229 0.000215 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575643 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049555 0.000075647 0.000175978 2 6 -0.000029422 -0.000031142 -0.000196922 3 6 0.000050648 -0.000005203 0.000218709 4 6 -0.000005725 0.000032667 -0.000211651 5 1 0.000007578 0.000020190 -0.000007534 6 1 0.000029895 0.000020136 0.000030689 7 6 -0.000072962 0.000038793 0.000364017 8 1 -0.000149605 0.000048766 -0.000073298 9 6 -0.000436498 -0.000000441 -0.000037336 10 1 0.000129673 0.000048129 0.000096494 11 1 -0.000083532 -0.000016085 -0.000046706 12 1 0.000067122 -0.000018385 0.000046348 13 6 -0.000060850 -0.000063317 -0.000017171 14 1 0.000063204 0.000005006 -0.000006271 15 1 0.000010874 -0.000029296 0.000075076 16 6 0.000095282 0.000000208 0.000018239 17 1 -0.000065439 0.000009963 -0.000015710 18 1 0.000007474 -0.000002996 -0.000073801 19 8 0.000359250 -0.000299726 -0.000033031 20 8 0.000046414 -0.000316120 -0.000081643 21 6 0.000137971 0.000453724 -0.000245365 22 1 0.000035581 -0.000013858 -0.000035887 23 1 -0.000087376 0.000043338 0.000056775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453724 RMS 0.000134738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328013 RMS 0.000059073 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 --- -0.03896 0.00024 0.00294 0.00350 0.00472 Eigenvalues --- 0.01345 0.01443 0.01501 0.01601 0.02302 Eigenvalues --- 0.02389 0.02532 0.02836 0.03217 0.03522 Eigenvalues --- 0.03613 0.04080 0.04363 0.04654 0.05187 Eigenvalues --- 0.05192 0.05474 0.07202 0.07204 0.07504 Eigenvalues --- 0.07547 0.07944 0.08525 0.09192 0.09458 Eigenvalues --- 0.09569 0.10109 0.10658 0.10976 0.11803 Eigenvalues --- 0.11867 0.12641 0.14567 0.18600 0.18981 Eigenvalues --- 0.23168 0.25514 0.25770 0.25890 0.28656 Eigenvalues --- 0.29184 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31974 0.32742 0.33963 0.35262 0.35276 Eigenvalues --- 0.35973 0.36065 0.37292 0.38792 0.39090 Eigenvalues --- 0.41543 0.41604 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56705 0.55607 -0.17570 0.17394 0.15704 D63 R13 D33 D3 D46 1 -0.15409 -0.12385 0.11949 -0.11583 -0.11376 RFO step: Lambda0=2.110953593D-08 Lambda=-2.44612780D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01921192 RMS(Int)= 0.00021706 Iteration 2 RMS(Cart)= 0.00027198 RMS(Int)= 0.00006007 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 0.00016 0.00000 -0.00023 -0.00022 2.61220 R2 2.66732 -0.00002 0.00000 0.00002 0.00005 2.66738 R3 2.05436 -0.00002 0.00000 0.00002 0.00002 2.05438 R4 4.35061 0.00001 0.00000 0.01497 0.01497 4.36557 R5 2.05763 0.00001 0.00000 0.00010 0.00010 2.05774 R6 2.86213 0.00001 0.00000 -0.00023 -0.00024 2.86189 R7 2.61364 -0.00016 0.00000 0.00021 0.00022 2.61387 R8 4.34646 0.00003 0.00000 -0.01269 -0.01270 4.33376 R9 2.05790 0.00000 0.00000 -0.00011 -0.00011 2.05779 R10 2.86225 0.00003 0.00000 0.00026 0.00026 2.86251 R11 2.05419 0.00002 0.00000 0.00001 0.00001 2.05420 R12 2.04340 -0.00002 0.00000 -0.00017 -0.00017 2.04323 R13 2.61425 -0.00001 0.00000 0.00004 -0.00002 2.61423 R14 2.63286 -0.00025 0.00000 -0.00195 -0.00196 2.63089 R15 2.04370 0.00000 0.00000 0.00012 0.00012 2.04382 R16 2.63280 -0.00032 0.00000 0.00132 0.00131 2.63411 R17 2.07584 0.00000 0.00000 -0.00043 -0.00043 2.07540 R18 2.07612 0.00002 0.00000 0.00007 0.00007 2.07619 R19 2.94356 -0.00005 0.00000 -0.00001 -0.00003 2.94353 R20 2.07517 0.00002 0.00000 0.00046 0.00046 2.07563 R21 2.07645 -0.00001 0.00000 -0.00007 -0.00007 2.07638 R22 2.68329 0.00023 0.00000 0.00138 0.00142 2.68471 R23 2.68569 -0.00033 0.00000 -0.00136 -0.00133 2.68437 R24 2.06667 -0.00005 0.00000 0.00000 0.00000 2.06667 R25 2.08712 0.00004 0.00000 -0.00009 -0.00009 2.08703 A1 2.06862 -0.00004 0.00000 0.00138 0.00131 2.06993 A2 2.09744 0.00003 0.00000 -0.00137 -0.00133 2.09611 A3 2.09031 0.00001 0.00000 -0.00023 -0.00019 2.09011 A4 1.69960 -0.00003 0.00000 -0.00457 -0.00453 1.69508 A5 2.07787 0.00001 0.00000 -0.00032 -0.00031 2.07757 A6 2.10295 0.00000 0.00000 0.00540 0.00527 2.10823 A7 1.73323 0.00002 0.00000 0.00433 0.00435 1.73758 A8 1.64786 0.00004 0.00000 -0.00847 -0.00852 1.63934 A9 2.02500 -0.00002 0.00000 -0.00138 -0.00131 2.02369 A10 1.69735 0.00000 0.00000 0.00536 0.00540 1.70275 A11 2.07607 0.00000 0.00000 0.00054 0.00056 2.07663 A12 2.10919 0.00000 0.00000 -0.00531 -0.00544 2.10375 A13 1.73935 -0.00003 0.00000 -0.00477 -0.00474 1.73461 A14 1.63971 0.00000 0.00000 0.00811 0.00806 1.64777 A15 2.02244 0.00001 0.00000 0.00108 0.00115 2.02358 A16 2.06920 0.00004 0.00000 -0.00117 -0.00125 2.06795 A17 2.09013 -0.00001 0.00000 0.00019 0.00023 2.09037 A18 2.09578 -0.00002 0.00000 0.00142 0.00145 2.09723 A19 1.54688 0.00003 0.00000 -0.00735 -0.00730 1.53958 A20 1.86756 0.00000 0.00000 -0.00311 -0.00324 1.86432 A21 1.78062 -0.00002 0.00000 0.00722 0.00730 1.78792 A22 2.22241 -0.00004 0.00000 0.00146 0.00143 2.22383 A23 2.03254 -0.00004 0.00000 0.00071 0.00072 2.03326 A24 1.90214 0.00007 0.00000 0.00022 0.00023 1.90237 A25 1.86909 -0.00001 0.00000 0.00331 0.00319 1.87227 A26 1.54536 -0.00003 0.00000 0.00576 0.00581 1.55117 A27 1.78908 -0.00003 0.00000 -0.00489 -0.00482 1.78427 A28 2.21975 0.00003 0.00000 -0.00142 -0.00145 2.21830 A29 1.90080 0.00002 0.00000 0.00014 0.00014 1.90094 A30 2.03250 -0.00002 0.00000 -0.00152 -0.00151 2.03099 A31 1.92123 0.00000 0.00000 0.00192 0.00203 1.92326 A32 1.88828 -0.00002 0.00000 -0.00324 -0.00314 1.88514 A33 1.96846 0.00005 0.00000 0.00091 0.00057 1.96902 A34 1.83747 0.00001 0.00000 0.00142 0.00137 1.83884 A35 1.93696 -0.00003 0.00000 -0.00059 -0.00050 1.93646 A36 1.90611 -0.00002 0.00000 -0.00049 -0.00038 1.90573 A37 1.96966 -0.00004 0.00000 0.00001 -0.00033 1.96933 A38 1.92435 0.00000 0.00000 -0.00210 -0.00199 1.92236 A39 1.88366 0.00003 0.00000 0.00287 0.00297 1.88663 A40 1.93642 0.00002 0.00000 0.00045 0.00054 1.93697 A41 1.90526 0.00000 0.00000 0.00013 0.00024 1.90551 A42 1.83898 -0.00001 0.00000 -0.00135 -0.00140 1.83758 A43 1.84779 -0.00019 0.00000 -0.00006 -0.00011 1.84768 A44 1.84743 0.00001 0.00000 0.00057 0.00052 1.84794 A45 1.87254 0.00007 0.00000 0.00039 0.00039 1.87293 A46 1.91324 -0.00008 0.00000 -0.00114 -0.00115 1.91209 A47 1.91721 0.00009 0.00000 -0.00007 -0.00006 1.91715 A48 1.91190 -0.00004 0.00000 0.00110 0.00109 1.91299 A49 1.91763 0.00000 0.00000 -0.00010 -0.00010 1.91753 A50 1.93042 -0.00003 0.00000 -0.00016 -0.00016 1.93026 D1 -1.15587 -0.00001 0.00000 0.00578 0.00582 -1.15005 D2 -2.98813 -0.00002 0.00000 0.00356 0.00354 -2.98459 D3 0.58205 0.00001 0.00000 -0.00582 -0.00588 0.57617 D4 1.73846 -0.00001 0.00000 0.00479 0.00484 1.74330 D5 -0.09380 -0.00002 0.00000 0.00257 0.00256 -0.09124 D6 -2.80680 0.00001 0.00000 -0.00681 -0.00686 -2.81366 D7 0.00905 -0.00001 0.00000 -0.00879 -0.00879 0.00027 D8 2.89860 0.00001 0.00000 -0.00665 -0.00664 2.89195 D9 -2.88632 -0.00001 0.00000 -0.00763 -0.00764 -2.89396 D10 0.00323 0.00001 0.00000 -0.00550 -0.00550 -0.00227 D11 -3.05103 -0.00002 0.00000 0.01755 0.01755 -3.03348 D12 0.98359 0.00001 0.00000 0.01941 0.01939 1.00299 D13 -1.01287 -0.00005 0.00000 0.01720 0.01720 -0.99567 D14 -0.93638 -0.00001 0.00000 0.01707 0.01709 -0.91929 D15 3.09824 0.00002 0.00000 0.01893 0.01893 3.11717 D16 1.10178 -0.00004 0.00000 0.01672 0.01674 1.11851 D17 1.11081 -0.00002 0.00000 0.01450 0.01457 1.12537 D18 -1.13775 0.00002 0.00000 0.01635 0.01640 -1.12135 D19 -3.13422 -0.00005 0.00000 0.01414 0.01421 -3.12001 D20 -0.57324 0.00001 0.00000 0.03677 0.03677 -0.53647 D21 -2.74946 0.00002 0.00000 0.03778 0.03783 -2.71164 D22 1.53361 0.00001 0.00000 0.03890 0.03890 1.57250 D23 1.19379 0.00000 0.00000 0.02724 0.02718 1.22097 D24 -0.98244 0.00000 0.00000 0.02825 0.02824 -0.95420 D25 -2.98255 -0.00001 0.00000 0.02937 0.02931 -2.95325 D26 2.98455 0.00004 0.00000 0.02748 0.02745 3.01201 D27 0.80833 0.00004 0.00000 0.02849 0.02851 0.83684 D28 -1.19179 0.00003 0.00000 0.02961 0.02958 -1.16221 D29 1.14882 0.00002 0.00000 0.00548 0.00543 1.15425 D30 -1.73989 -0.00001 0.00000 0.00352 0.00347 -1.73642 D31 2.98641 -0.00001 0.00000 0.00328 0.00330 2.98971 D32 0.09771 -0.00004 0.00000 0.00132 0.00133 0.09904 D33 -0.57947 0.00001 0.00000 -0.00630 -0.00623 -0.58570 D34 2.81501 -0.00001 0.00000 -0.00826 -0.00820 2.80681 D35 -1.00947 0.00000 0.00000 0.01980 0.01981 -0.98966 D36 3.02824 -0.00002 0.00000 0.01846 0.01847 3.04670 D37 0.98978 0.00001 0.00000 0.01908 0.01907 1.00884 D38 -3.12316 0.00000 0.00000 0.01895 0.01895 -3.10421 D39 0.91454 -0.00001 0.00000 0.01762 0.01760 0.93215 D40 -1.12392 0.00002 0.00000 0.01823 0.01820 -1.10571 D41 1.11628 0.00000 0.00000 0.01679 0.01674 1.13302 D42 -1.12920 -0.00002 0.00000 0.01546 0.01540 -1.11380 D43 3.11552 0.00001 0.00000 0.01607 0.01600 3.13152 D44 2.70106 0.00002 0.00000 0.03842 0.03837 2.73943 D45 -1.58290 0.00002 0.00000 0.03934 0.03934 -1.54356 D46 0.52740 0.00002 0.00000 0.03707 0.03706 0.56447 D47 0.94054 0.00001 0.00000 0.02805 0.02806 0.96860 D48 2.93976 0.00001 0.00000 0.02896 0.02903 2.96879 D49 -1.23312 0.00001 0.00000 0.02670 0.02675 -1.20636 D50 -0.85246 0.00003 0.00000 0.02906 0.02904 -0.82342 D51 1.14677 0.00004 0.00000 0.02998 0.03001 1.17677 D52 -3.02612 0.00004 0.00000 0.02771 0.02773 -2.99838 D53 0.01507 -0.00004 0.00000 -0.02287 -0.02286 -0.00779 D54 1.78705 -0.00007 0.00000 -0.01304 -0.01308 1.77397 D55 -1.90775 -0.00001 0.00000 -0.01888 -0.01891 -1.92665 D56 -1.75890 -0.00006 0.00000 -0.01107 -0.01102 -1.76992 D57 0.01308 -0.00010 0.00000 -0.00124 -0.00124 0.01184 D58 2.60146 -0.00004 0.00000 -0.00708 -0.00706 2.59440 D59 1.92804 -0.00003 0.00000 -0.01595 -0.01592 1.91212 D60 -2.58316 -0.00007 0.00000 -0.00612 -0.00614 -2.58931 D61 0.00522 -0.00001 0.00000 -0.01196 -0.01196 -0.00674 D62 2.15302 0.00003 0.00000 0.00724 0.00715 2.16017 D63 -2.48063 0.00005 0.00000 0.00273 0.00274 -2.47789 D64 0.18220 0.00001 0.00000 0.00730 0.00731 0.18951 D65 -2.16623 -0.00003 0.00000 0.00987 0.00997 -2.15627 D66 -0.19026 -0.00004 0.00000 0.01137 0.01135 -0.17891 D67 2.46480 0.00002 0.00000 0.00619 0.00618 2.47098 D68 0.03107 -0.00001 0.00000 -0.04838 -0.04838 -0.01731 D69 2.20070 -0.00002 0.00000 -0.05080 -0.05084 2.14986 D70 -2.06339 -0.00002 0.00000 -0.05210 -0.05208 -2.11548 D71 -2.13394 -0.00002 0.00000 -0.05114 -0.05110 -2.18504 D72 0.03568 -0.00004 0.00000 -0.05355 -0.05355 -0.01787 D73 2.05478 -0.00004 0.00000 -0.05485 -0.05480 1.99998 D74 2.13119 -0.00001 0.00000 -0.05223 -0.05225 2.07894 D75 -1.98238 -0.00003 0.00000 -0.05465 -0.05470 -2.03708 D76 0.03672 -0.00003 0.00000 -0.05595 -0.05595 -0.01923 D77 -0.29832 -0.00005 0.00000 -0.00032 -0.00033 -0.29865 D78 -2.37309 0.00001 0.00000 -0.00122 -0.00123 -2.37431 D79 1.78553 0.00005 0.00000 -0.00025 -0.00025 1.78528 D80 0.30148 0.00006 0.00000 -0.00688 -0.00686 0.29462 D81 2.37711 -0.00001 0.00000 -0.00741 -0.00741 2.36971 D82 -1.78211 -0.00008 0.00000 -0.00697 -0.00697 -1.78907 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.088654 0.001800 NO RMS Displacement 0.019212 0.001200 NO Predicted change in Energy=-1.286082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.479555 0.893027 0.077327 2 6 0 -4.153449 0.233363 -1.092840 3 6 0 -4.168737 2.966190 -1.094555 4 6 0 -4.487575 2.304519 0.077525 5 1 0 -4.942321 0.350744 0.898080 6 1 0 -4.958226 2.841458 0.897176 7 6 0 -5.988757 0.908104 -2.322969 8 1 0 -5.658804 0.248544 -3.113645 9 6 0 -5.982637 2.291482 -2.324956 10 1 0 -5.654827 2.941269 -3.124985 11 1 0 -4.309928 4.044667 -1.146799 12 1 0 -4.287136 -0.846002 -1.145947 13 6 0 -3.152967 2.383527 -2.055417 14 1 0 -3.314889 2.782032 -3.065933 15 1 0 -2.158325 2.742340 -1.757053 16 6 0 -3.153982 0.825902 -2.064190 17 1 0 -3.334472 0.438447 -3.075985 18 1 0 -2.154130 0.462751 -1.789026 19 8 0 -7.052626 0.460717 -1.544335 20 8 0 -7.049552 2.749189 -1.553474 21 6 0 -7.848352 1.607218 -1.278412 22 1 0 -8.144196 1.611277 -0.225562 23 1 0 -8.738532 1.605589 -1.932093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382315 0.000000 3 C 2.401650 2.732870 0.000000 4 C 1.411514 2.402307 1.383198 0.000000 5 H 1.087133 2.144729 3.377808 2.167335 0.000000 6 H 2.167408 3.377867 2.146123 1.087034 2.490765 7 C 2.835373 2.310162 3.009516 3.156880 3.432322 8 H 3.462411 2.519916 3.699003 3.972703 4.076485 9 C 3.160047 3.016602 2.293327 2.829716 3.903419 10 H 3.978865 3.703580 2.516293 3.467563 4.837721 11 H 3.385276 3.814896 1.088934 2.135098 4.269253 12 H 2.134865 1.088909 3.814377 3.385682 2.457543 13 C 2.920621 2.559438 1.514774 2.517312 4.007137 14 H 3.847710 3.330464 2.156224 3.388885 4.926774 15 H 3.488986 3.273632 2.128560 2.997127 4.529912 16 C 2.519473 1.514449 2.559443 2.924332 3.492703 17 H 3.385445 2.155376 3.318365 3.841418 4.287897 18 H 3.012643 2.129453 3.287573 3.510141 3.873900 19 O 3.072031 2.942918 3.846624 3.550989 3.229686 20 O 3.565071 3.863803 2.925199 3.069464 4.025305 21 C 3.700931 3.946419 3.926853 3.690476 3.841987 22 H 3.746627 4.310090 4.288964 3.734075 3.619878 23 H 4.762814 4.859047 4.841047 4.753704 4.898544 6 7 8 9 10 6 H 0.000000 7 C 3.894763 0.000000 8 H 4.827079 1.081229 0.000000 9 C 3.425496 1.383393 2.213705 0.000000 10 H 4.083258 2.210995 2.692751 1.081541 0.000000 11 H 2.458828 3.746981 4.483135 2.694377 2.634286 12 H 4.268732 2.712523 2.636540 3.756141 4.486713 13 C 3.490912 3.207828 3.457921 2.843969 2.777473 14 H 4.290725 3.348607 3.451779 2.811862 2.346093 15 H 3.859300 4.284494 4.506963 3.892448 3.759831 16 C 4.010916 2.847748 2.776478 3.196437 3.443005 17 H 4.919049 2.798721 2.332381 3.318216 3.413292 18 H 4.553776 3.897153 3.752765 4.276558 4.492518 19 O 4.001926 1.392209 2.109619 2.259634 3.256599 20 O 3.223018 2.259868 3.259070 1.393911 2.109929 21 C 3.822219 2.244539 3.163573 2.245966 3.162448 22 H 3.595036 3.088606 4.046633 3.089089 4.046294 23 H 4.880866 2.863658 3.566842 2.867010 3.565989 11 12 13 14 15 11 H 0.000000 12 H 4.890722 0.000000 13 C 2.218903 3.541657 0.000000 14 H 2.503483 4.218323 1.098257 0.000000 15 H 2.588023 4.216810 1.098672 1.747107 0.000000 16 C 3.540941 2.218665 1.557650 2.203594 2.181376 17 H 4.204533 2.506476 2.204051 2.343688 2.903589 18 H 4.229662 2.583815 2.181289 2.890834 2.279818 19 O 4.530466 3.084504 4.377870 4.655582 5.404187 20 O 3.057644 4.552188 3.945761 4.029432 4.895466 21 C 4.298712 4.326442 4.822140 5.012754 5.821856 22 H 4.633753 4.665002 5.371881 5.723686 6.281354 23 H 5.116475 5.142301 5.640828 5.664408 6.679968 16 17 18 19 20 16 C 0.000000 17 H 1.098375 0.000000 18 H 1.098772 1.746443 0.000000 19 O 3.950068 4.021333 4.904605 0.000000 20 O 4.374394 4.632427 5.408183 2.288492 0.000000 21 C 4.823381 4.997240 5.830497 1.420690 1.420506 22 H 5.375834 5.712607 6.296382 2.062638 2.063114 23 H 5.640262 5.645757 6.684378 2.074456 2.074567 21 22 23 21 C 0.000000 22 H 1.093633 0.000000 23 H 1.104410 1.807074 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 0.820715 -0.716104 1.462523 2 6 0 1.114127 -1.368089 0.279468 3 6 0 1.092754 1.364656 0.294467 4 6 0 0.809584 0.695339 1.471356 5 1 0 0.383202 -1.264310 2.293132 6 1 0 0.361772 1.226321 2.307518 7 6 0 -0.757650 -0.690494 -0.892779 8 1 0 -0.449363 -1.344599 -1.696621 9 6 0 -0.754649 0.692882 -0.886707 10 1 0 -0.451669 1.348147 -1.692041 11 1 0 0.947720 2.443083 0.252770 12 1 0 0.981339 -2.447439 0.223843 13 6 0 2.081451 0.790082 -0.698953 14 1 0 1.889343 1.194141 -1.701948 15 1 0 3.083549 1.149501 -0.427483 16 6 0 2.083624 -0.767462 -0.716966 17 1 0 1.874657 -1.149384 -1.725378 18 1 0 3.091853 -1.129844 -0.473134 19 8 0 -1.797445 -1.144990 -0.086241 20 8 0 -1.799696 1.143497 -0.081841 21 6 0 -2.587637 -0.001973 0.209509 22 1 0 -2.852760 -0.004817 1.270516 23 1 0 -3.496436 -0.001875 -0.418030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528751 0.9984565 0.9269801 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 649.0456935283 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005930 -0.000224 -0.001659 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582545 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021136 0.000034104 0.000118993 2 6 -0.000069123 -0.000017581 -0.000124501 3 6 0.000082942 -0.000007389 0.000210477 4 6 -0.000026345 0.000035941 -0.000185368 5 1 -0.000005018 0.000013058 -0.000010021 6 1 0.000004210 0.000008542 0.000011869 7 6 0.000048997 0.000072841 0.000161341 8 1 -0.000056405 0.000042612 -0.000046669 9 6 -0.000462048 -0.000052546 -0.000063653 10 1 0.000070790 0.000023925 0.000055838 11 1 -0.000030811 -0.000007238 -0.000012897 12 1 0.000025754 -0.000011148 0.000037722 13 6 -0.000065915 -0.000028886 -0.000012161 14 1 -0.000012110 -0.000013744 -0.000000394 15 1 0.000014313 0.000005670 -0.000003710 16 6 0.000069124 -0.000021370 0.000000172 17 1 0.000004583 -0.000008801 -0.000013832 18 1 -0.000008268 0.000011610 -0.000000889 19 8 0.000184679 -0.000067875 0.000027823 20 8 0.000277517 -0.000147207 0.000026911 21 6 0.000051077 0.000130145 -0.000203147 22 1 0.000021959 0.000007809 -0.000018149 23 1 -0.000098766 -0.000002469 0.000044244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462048 RMS 0.000094922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285903 RMS 0.000039372 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 --- -0.03874 0.00061 0.00190 0.00350 0.00533 Eigenvalues --- 0.01343 0.01445 0.01491 0.01602 0.02302 Eigenvalues --- 0.02437 0.02542 0.02842 0.03214 0.03554 Eigenvalues --- 0.03636 0.04080 0.04363 0.04657 0.05184 Eigenvalues --- 0.05192 0.05472 0.07172 0.07212 0.07505 Eigenvalues --- 0.07537 0.07939 0.08525 0.09174 0.09484 Eigenvalues --- 0.09653 0.10073 0.10656 0.11012 0.11803 Eigenvalues --- 0.11868 0.12678 0.14573 0.18604 0.18977 Eigenvalues --- 0.23191 0.25511 0.25776 0.25892 0.28658 Eigenvalues --- 0.29245 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31968 0.32745 0.33965 0.35263 0.35276 Eigenvalues --- 0.35974 0.36065 0.37341 0.38792 0.39101 Eigenvalues --- 0.41561 0.41602 0.43839 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56270 0.56183 -0.17606 0.17228 0.15802 D63 R13 D33 D3 D54 1 -0.15394 -0.12318 0.11802 -0.11647 -0.11315 RFO step: Lambda0=6.057694074D-08 Lambda=-8.65974313D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00708087 RMS(Int)= 0.00002937 Iteration 2 RMS(Cart)= 0.00003480 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61220 0.00009 0.00000 0.00101 0.00101 2.61321 R2 2.66738 -0.00001 0.00000 -0.00017 -0.00016 2.66722 R3 2.05438 -0.00001 0.00000 -0.00011 -0.00011 2.05428 R4 4.36557 -0.00003 0.00000 -0.01811 -0.01812 4.34746 R5 2.05774 0.00001 0.00000 0.00004 0.00004 2.05778 R6 2.86189 0.00001 0.00000 0.00038 0.00038 2.86227 R7 2.61387 -0.00014 0.00000 -0.00090 -0.00089 2.61298 R8 4.33376 0.00002 0.00000 0.01612 0.01612 4.34988 R9 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R10 2.86251 0.00001 0.00000 -0.00025 -0.00025 2.86225 R11 2.05420 0.00001 0.00000 0.00011 0.00011 2.05431 R12 2.04323 -0.00001 0.00000 0.00036 0.00036 2.04358 R13 2.61423 -0.00008 0.00000 -0.00001 -0.00002 2.61421 R14 2.63089 -0.00014 0.00000 0.00096 0.00096 2.63186 R15 2.04382 0.00000 0.00000 -0.00033 -0.00033 2.04348 R16 2.63411 -0.00029 0.00000 -0.00230 -0.00230 2.63181 R17 2.07540 0.00000 0.00000 0.00013 0.00013 2.07554 R18 2.07619 0.00001 0.00000 0.00011 0.00011 2.07630 R19 2.94353 -0.00001 0.00000 -0.00003 -0.00003 2.94350 R20 2.07563 0.00001 0.00000 -0.00010 -0.00010 2.07553 R21 2.07638 -0.00001 0.00000 -0.00010 -0.00010 2.07628 R22 2.68471 0.00005 0.00000 0.00021 0.00021 2.68492 R23 2.68437 -0.00009 0.00000 -0.00039 -0.00039 2.68398 R24 2.06667 -0.00002 0.00000 -0.00009 -0.00009 2.06658 R25 2.08703 0.00005 0.00000 0.00018 0.00018 2.08721 A1 2.06993 -0.00003 0.00000 -0.00106 -0.00106 2.06887 A2 2.09611 0.00002 0.00000 0.00062 0.00062 2.09672 A3 2.09011 0.00001 0.00000 0.00011 0.00011 2.09023 A4 1.69508 -0.00003 0.00000 0.00399 0.00400 1.69908 A5 2.07757 0.00000 0.00000 -0.00071 -0.00072 2.07685 A6 2.10823 0.00000 0.00000 -0.00240 -0.00243 2.10579 A7 1.73758 0.00002 0.00000 -0.00124 -0.00124 1.73634 A8 1.63934 0.00002 0.00000 0.00485 0.00485 1.64419 A9 2.02369 -0.00001 0.00000 -0.00002 -0.00002 2.02367 A10 1.70275 -0.00002 0.00000 -0.00433 -0.00432 1.69843 A11 2.07663 -0.00001 0.00000 0.00055 0.00055 2.07718 A12 2.10375 0.00002 0.00000 0.00244 0.00241 2.10616 A13 1.73461 -0.00001 0.00000 0.00134 0.00134 1.73595 A14 1.64777 0.00000 0.00000 -0.00427 -0.00427 1.64350 A15 2.02358 0.00001 0.00000 0.00011 0.00011 2.02370 A16 2.06795 0.00004 0.00000 0.00104 0.00103 2.06898 A17 2.09037 -0.00001 0.00000 -0.00009 -0.00008 2.09028 A18 2.09723 -0.00002 0.00000 -0.00054 -0.00054 2.09669 A19 1.53958 0.00003 0.00000 0.00700 0.00702 1.54660 A20 1.86432 0.00002 0.00000 0.00434 0.00432 1.86864 A21 1.78792 -0.00006 0.00000 -0.00244 -0.00243 1.78549 A22 2.22383 -0.00002 0.00000 -0.00349 -0.00353 2.22031 A23 2.03326 0.00000 0.00000 -0.00107 -0.00109 2.03217 A24 1.90237 0.00002 0.00000 -0.00056 -0.00057 1.90180 A25 1.87227 -0.00001 0.00000 -0.00417 -0.00419 1.86808 A26 1.55117 0.00000 0.00000 -0.00639 -0.00638 1.54479 A27 1.78427 -0.00008 0.00000 0.00139 0.00140 1.78567 A28 2.21830 0.00001 0.00000 0.00317 0.00314 2.22144 A29 1.90094 0.00005 0.00000 0.00069 0.00068 1.90162 A30 2.03099 -0.00001 0.00000 0.00152 0.00150 2.03249 A31 1.92326 0.00000 0.00000 -0.00054 -0.00052 1.92274 A32 1.88514 -0.00001 0.00000 0.00082 0.00084 1.88598 A33 1.96902 0.00003 0.00000 0.00028 0.00024 1.96926 A34 1.83884 0.00001 0.00000 -0.00064 -0.00064 1.83820 A35 1.93646 -0.00001 0.00000 0.00022 0.00024 1.93669 A36 1.90573 -0.00001 0.00000 -0.00020 -0.00018 1.90554 A37 1.96933 -0.00004 0.00000 -0.00019 -0.00023 1.96910 A38 1.92236 0.00000 0.00000 0.00045 0.00047 1.92283 A39 1.88663 0.00002 0.00000 -0.00070 -0.00069 1.88593 A40 1.93697 0.00001 0.00000 -0.00032 -0.00031 1.93666 A41 1.90551 0.00000 0.00000 0.00005 0.00007 1.90558 A42 1.83758 -0.00001 0.00000 0.00075 0.00074 1.83832 A43 1.84768 -0.00008 0.00000 -0.00021 -0.00022 1.84746 A44 1.84794 0.00000 0.00000 -0.00016 -0.00016 1.84778 A45 1.87293 -0.00001 0.00000 -0.00003 -0.00004 1.87289 A46 1.91209 -0.00004 0.00000 -0.00013 -0.00013 1.91196 A47 1.91715 0.00007 0.00000 0.00085 0.00086 1.91801 A48 1.91299 -0.00004 0.00000 -0.00068 -0.00068 1.91231 A49 1.91753 0.00006 0.00000 0.00044 0.00044 1.91798 A50 1.93026 -0.00004 0.00000 -0.00044 -0.00044 1.92982 D1 -1.15005 0.00000 0.00000 -0.00213 -0.00212 -1.15217 D2 -2.98459 -0.00001 0.00000 -0.00290 -0.00290 -2.98749 D3 0.57617 0.00000 0.00000 0.00558 0.00557 0.58174 D4 1.74330 -0.00001 0.00000 -0.00359 -0.00359 1.73971 D5 -0.09124 -0.00001 0.00000 -0.00436 -0.00436 -0.09560 D6 -2.81366 0.00000 0.00000 0.00411 0.00410 -2.80956 D7 0.00027 0.00000 0.00000 -0.00063 -0.00063 -0.00037 D8 2.89195 0.00001 0.00000 0.00109 0.00109 2.89305 D9 -2.89396 0.00000 0.00000 0.00075 0.00075 -2.89321 D10 -0.00227 0.00001 0.00000 0.00248 0.00248 0.00021 D11 -3.03348 -0.00002 0.00000 -0.00726 -0.00725 -3.04073 D12 1.00299 -0.00001 0.00000 -0.00696 -0.00698 0.99601 D13 -0.99567 -0.00001 0.00000 -0.00693 -0.00693 -1.00261 D14 -0.91929 -0.00002 0.00000 -0.00723 -0.00722 -0.92651 D15 3.11717 -0.00001 0.00000 -0.00693 -0.00694 3.11023 D16 1.11851 -0.00001 0.00000 -0.00690 -0.00690 1.11161 D17 1.12537 -0.00002 0.00000 -0.00637 -0.00635 1.11902 D18 -1.12135 -0.00001 0.00000 -0.00607 -0.00608 -1.12743 D19 -3.12001 -0.00001 0.00000 -0.00604 -0.00604 -3.12604 D20 -0.53647 0.00000 0.00000 -0.01521 -0.01521 -0.55168 D21 -2.71164 0.00001 0.00000 -0.01501 -0.01500 -2.72663 D22 1.57250 0.00000 0.00000 -0.01575 -0.01574 1.55676 D23 1.22097 -0.00002 0.00000 -0.00794 -0.00795 1.21302 D24 -0.95420 -0.00002 0.00000 -0.00773 -0.00774 -0.96194 D25 -2.95325 -0.00003 0.00000 -0.00847 -0.00848 -2.96173 D26 3.01201 0.00001 0.00000 -0.00685 -0.00685 3.00515 D27 0.83684 0.00002 0.00000 -0.00665 -0.00664 0.83020 D28 -1.16221 0.00001 0.00000 -0.00738 -0.00739 -1.16959 D29 1.15425 0.00001 0.00000 -0.00202 -0.00202 1.15223 D30 -1.73642 0.00000 0.00000 -0.00382 -0.00382 -1.74024 D31 2.98971 -0.00001 0.00000 -0.00292 -0.00292 2.98679 D32 0.09904 -0.00002 0.00000 -0.00472 -0.00472 0.09431 D33 -0.58570 0.00002 0.00000 0.00516 0.00516 -0.58054 D34 2.80681 0.00001 0.00000 0.00335 0.00336 2.81017 D35 -0.98966 -0.00002 0.00000 -0.00717 -0.00715 -0.99681 D36 3.04670 -0.00003 0.00000 -0.00718 -0.00719 3.03951 D37 1.00884 -0.00001 0.00000 -0.00737 -0.00737 1.00147 D38 -3.10421 0.00000 0.00000 -0.00690 -0.00689 -3.11110 D39 0.93215 -0.00001 0.00000 -0.00691 -0.00692 0.92522 D40 -1.10571 0.00001 0.00000 -0.00711 -0.00711 -1.11282 D41 1.13302 -0.00001 0.00000 -0.00628 -0.00627 1.12676 D42 -1.11380 -0.00001 0.00000 -0.00630 -0.00631 -1.12011 D43 3.13152 0.00000 0.00000 -0.00649 -0.00649 3.12503 D44 2.73943 -0.00002 0.00000 -0.01476 -0.01477 2.72466 D45 -1.54356 -0.00002 0.00000 -0.01534 -0.01534 -1.55891 D46 0.56447 -0.00002 0.00000 -0.01485 -0.01485 0.54962 D47 0.96860 0.00000 0.00000 -0.00751 -0.00751 0.96109 D48 2.96879 0.00000 0.00000 -0.00809 -0.00808 2.96071 D49 -1.20636 0.00000 0.00000 -0.00760 -0.00759 -1.21395 D50 -0.82342 0.00001 0.00000 -0.00683 -0.00684 -0.83025 D51 1.17677 0.00001 0.00000 -0.00741 -0.00741 1.16936 D52 -2.99838 0.00001 0.00000 -0.00692 -0.00692 -3.00530 D53 -0.00779 -0.00001 0.00000 0.00820 0.00820 0.00042 D54 1.77397 -0.00002 0.00000 -0.00236 -0.00238 1.77159 D55 -1.92665 0.00008 0.00000 0.00828 0.00828 -1.91837 D56 -1.76992 -0.00005 0.00000 -0.00321 -0.00319 -1.77311 D57 0.01184 -0.00006 0.00000 -0.01377 -0.01377 -0.00193 D58 2.59440 0.00003 0.00000 -0.00313 -0.00311 2.59129 D59 1.91212 -0.00005 0.00000 0.00722 0.00722 1.91934 D60 -2.58931 -0.00006 0.00000 -0.00335 -0.00336 -2.59267 D61 -0.00674 0.00003 0.00000 0.00729 0.00730 0.00056 D62 2.16017 0.00001 0.00000 -0.00170 -0.00172 2.15846 D63 -2.47789 0.00002 0.00000 0.00478 0.00479 -2.47310 D64 0.18951 0.00001 0.00000 -0.00523 -0.00523 0.18428 D65 -2.15627 -0.00003 0.00000 -0.00256 -0.00254 -2.15881 D66 -0.17891 -0.00007 0.00000 -0.00633 -0.00634 -0.18524 D67 2.47098 0.00002 0.00000 0.00366 0.00365 2.47463 D68 -0.01731 0.00002 0.00000 0.01849 0.01849 0.00118 D69 2.14986 0.00001 0.00000 0.01871 0.01870 2.16856 D70 -2.11548 0.00001 0.00000 0.01946 0.01947 -2.09601 D71 -2.18504 0.00001 0.00000 0.01882 0.01882 -2.16622 D72 -0.01787 0.00000 0.00000 0.01903 0.01903 0.00116 D73 1.99998 0.00000 0.00000 0.01979 0.01980 2.01977 D74 2.07894 0.00001 0.00000 0.01958 0.01957 2.09851 D75 -2.03708 0.00000 0.00000 0.01979 0.01978 -2.01730 D76 -0.01923 0.00001 0.00000 0.02055 0.02055 0.00132 D77 -0.29865 -0.00004 0.00000 0.00130 0.00130 -0.29735 D78 -2.37431 0.00003 0.00000 0.00220 0.00221 -2.37211 D79 1.78528 0.00006 0.00000 0.00229 0.00229 1.78757 D80 0.29462 0.00007 0.00000 0.00310 0.00310 0.29772 D81 2.36971 0.00000 0.00000 0.00255 0.00255 2.37226 D82 -1.78907 -0.00004 0.00000 0.00185 0.00185 -1.78722 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.030935 0.001800 NO RMS Displacement 0.007080 0.001200 NO Predicted change in Energy=-4.333994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.484051 0.895374 0.076553 2 6 0 -4.161464 0.235781 -1.095263 3 6 0 -4.161468 2.968560 -1.092639 4 6 0 -4.484250 2.306805 0.077756 5 1 0 -4.950777 0.354999 0.896248 6 1 0 -4.950949 2.845708 0.898453 7 6 0 -5.985150 0.910790 -2.324563 8 1 0 -5.656699 0.257697 -3.121466 9 6 0 -5.986082 2.294171 -2.323304 10 1 0 -5.657274 2.950096 -3.117657 11 1 0 -4.299344 4.047469 -1.144597 12 1 0 -4.298525 -0.843171 -1.148568 13 6 0 -3.153798 2.381858 -2.059343 14 1 0 -3.325480 2.775306 -3.070307 15 1 0 -2.156529 2.743111 -1.772707 16 6 0 -3.153103 0.824227 -2.060199 17 1 0 -3.323262 0.431774 -3.071802 18 1 0 -2.155913 0.463517 -1.772656 19 8 0 -7.049726 0.456737 -1.549851 20 8 0 -7.050888 2.745120 -1.547138 21 6 0 -7.847674 1.600513 -1.278319 22 1 0 -8.143088 1.598971 -0.225390 23 1 0 -8.738480 1.600938 -1.931311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382851 0.000000 3 C 2.401910 2.732780 0.000000 4 C 1.411431 2.401937 1.382727 0.000000 5 H 1.087078 2.145540 3.377778 2.167285 0.000000 6 H 2.167329 3.377855 2.145419 1.087091 2.490709 7 C 2.831765 2.300575 3.012951 3.157958 3.428186 8 H 3.465409 2.518275 3.701436 3.975991 4.080419 9 C 3.157854 3.012356 2.301859 2.832093 3.898430 10 H 3.975087 3.700680 2.517633 3.464170 4.831677 11 H 3.385414 3.814500 1.088923 2.135005 4.268928 12 H 2.134919 1.088928 3.814604 3.385367 2.458113 13 C 2.922544 2.559393 1.514640 2.518517 4.009091 14 H 3.844367 3.323982 2.155781 3.387114 4.922706 15 H 3.500180 3.281067 2.129108 3.005472 4.542491 16 C 2.518372 1.514650 2.559519 2.922472 3.491760 17 H 3.387402 2.155853 3.324900 3.844912 4.289536 18 H 3.004380 2.129075 3.280231 3.498983 3.866017 19 O 3.069247 2.932155 3.854910 3.557179 3.224800 20 O 3.556204 3.853537 2.933470 3.069208 4.011643 21 C 3.694165 3.934990 3.936261 3.694646 3.830412 22 H 3.738284 4.297475 4.298976 3.738987 3.605050 23 H 4.757048 4.848887 4.850031 4.757423 4.888164 6 7 8 9 10 6 H 0.000000 7 C 3.898886 0.000000 8 H 4.832766 1.081417 0.000000 9 C 3.428616 1.383382 2.211963 0.000000 10 H 4.079084 2.212526 2.692401 1.081365 0.000000 11 H 2.458225 3.751402 4.484729 2.703421 2.634609 12 H 4.268931 2.702600 2.636072 3.751102 4.484683 13 C 3.491914 3.201709 3.450316 2.845909 2.776746 14 H 4.289308 3.332626 3.431552 2.805050 2.338815 15 H 3.867093 4.280220 4.499736 3.894892 3.755922 16 C 4.009022 2.845676 2.777632 3.202457 3.450856 17 H 4.923349 2.805970 2.340448 3.334574 3.433899 18 H 4.541132 3.894574 3.757280 4.280736 4.500182 19 O 4.013257 1.392719 2.109530 2.259586 3.257879 20 O 3.225023 2.259416 3.257230 1.392695 2.109669 21 C 3.831430 2.244848 3.162391 2.244700 3.162656 22 H 3.606539 3.088174 4.045788 3.088239 4.045988 23 H 4.889008 2.865621 3.566250 2.865297 3.566718 11 12 13 14 15 11 H 0.000000 12 H 4.890641 0.000000 13 C 2.218850 3.541288 0.000000 14 H 2.505029 4.211089 1.098328 0.000000 15 H 2.586026 4.223637 1.098731 1.746782 0.000000 16 C 3.541396 2.218846 1.557632 2.203801 2.181267 17 H 4.211901 2.505084 2.203774 2.343534 2.896756 18 H 4.222969 2.586059 2.181284 2.897612 2.279594 19 O 4.541165 3.069185 4.375378 4.643011 5.405603 20 O 3.070691 4.539845 3.947357 4.024875 4.899555 21 C 4.312322 4.311019 4.822134 5.004158 5.825726 22 H 4.649134 4.647255 5.373017 5.717225 6.288254 23 H 5.129363 5.128309 5.640470 5.654823 6.682200 16 17 18 19 20 16 C 0.000000 17 H 1.098323 0.000000 18 H 1.098718 1.746852 0.000000 19 O 3.947046 4.025356 4.898887 0.000000 20 O 4.375591 4.644499 5.405308 2.288385 0.000000 21 C 4.822132 5.005281 5.825227 1.420800 1.420302 22 H 5.372774 5.717965 6.287253 2.062603 2.062420 23 H 5.640597 5.656169 6.681997 2.075234 2.074779 21 22 23 21 C 0.000000 22 H 1.093586 0.000000 23 H 1.104506 1.806837 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 0.813873 -0.704808 1.467273 2 6 0 1.102184 -1.366209 0.287569 3 6 0 1.103662 1.366570 0.286347 4 6 0 0.814436 0.706623 1.466496 5 1 0 0.370709 -1.243783 2.300849 6 1 0 0.371882 1.246926 2.299555 7 6 0 -0.755856 -0.691900 -0.889563 8 1 0 -0.450866 -1.346282 -1.694689 9 6 0 -0.756040 0.691482 -0.890223 10 1 0 -0.449946 1.346119 -1.694652 11 1 0 0.964899 2.445482 0.236871 12 1 0 0.963087 -2.445158 0.239757 13 6 0 2.082724 0.777965 -0.708195 14 1 0 1.882153 1.170101 -1.714339 15 1 0 3.088033 1.139063 -0.450954 16 6 0 2.082593 -0.779666 -0.706880 17 1 0 1.883122 -1.173432 -1.712600 18 1 0 3.087477 -1.140529 -0.447714 19 8 0 -1.797875 -1.144283 -0.083827 20 8 0 -1.797781 1.144102 -0.084300 21 6 0 -2.587070 0.000312 0.209001 22 1 0 -2.851988 0.000398 1.270014 23 1 0 -3.496342 0.000323 -0.418024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531159 0.9988782 0.9273179 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 649.1170070787 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003419 0.000101 0.001188 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586224 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000017732 -0.000017177 -0.000034028 2 6 0.000015328 0.000002501 0.000049663 3 6 -0.000018320 -0.000006664 -0.000033619 4 6 0.000013864 0.000006958 0.000022323 5 1 -0.000002630 -0.000003319 -0.000000813 6 1 -0.000005079 -0.000003899 -0.000006150 7 6 0.000049859 -0.000004479 -0.000132066 8 1 0.000033275 -0.000008695 0.000013583 9 6 0.000025405 -0.000021559 0.000009334 10 1 -0.000025906 -0.000022267 -0.000028267 11 1 0.000015546 0.000002489 0.000020893 12 1 -0.000008922 0.000001257 -0.000009524 13 6 0.000008575 0.000025521 0.000000805 14 1 -0.000001528 0.000001775 -0.000001021 15 1 -0.000004149 0.000005449 -0.000004401 16 6 -0.000023449 -0.000003729 -0.000003784 17 1 -0.000002163 0.000000140 0.000003583 18 1 -0.000002174 -0.000006526 -0.000001923 19 8 -0.000075913 0.000124509 0.000064691 20 8 0.000080384 0.000115388 0.000033697 21 6 -0.000050204 -0.000176839 0.000033686 22 1 -0.000014984 0.000010629 0.000013206 23 1 0.000010918 -0.000021463 -0.000009867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176839 RMS 0.000041016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128808 RMS 0.000017797 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 --- -0.03873 0.00062 0.00354 0.00386 0.00527 Eigenvalues --- 0.01343 0.01444 0.01483 0.01602 0.02301 Eigenvalues --- 0.02438 0.02546 0.02838 0.03214 0.03528 Eigenvalues --- 0.03629 0.04079 0.04363 0.04648 0.05183 Eigenvalues --- 0.05192 0.05472 0.07164 0.07205 0.07506 Eigenvalues --- 0.07534 0.07945 0.08525 0.09179 0.09483 Eigenvalues --- 0.09654 0.10126 0.10657 0.11013 0.11803 Eigenvalues --- 0.11868 0.12674 0.14572 0.18605 0.18978 Eigenvalues --- 0.23201 0.25515 0.25811 0.25893 0.28659 Eigenvalues --- 0.29225 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31990 0.32753 0.33972 0.35263 0.35276 Eigenvalues --- 0.35974 0.36066 0.37377 0.38792 0.39109 Eigenvalues --- 0.41565 0.41616 0.43841 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56339 0.56129 -0.17490 0.17255 0.15823 D63 R13 D33 D3 D46 1 -0.15670 -0.12301 0.11764 -0.11675 -0.11261 RFO step: Lambda0=3.125973785D-11 Lambda=-5.97956306D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051507 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61321 -0.00003 0.00000 -0.00015 -0.00015 2.61306 R2 2.66722 0.00001 0.00000 0.00002 0.00002 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34746 -0.00002 0.00000 0.00118 0.00118 4.34864 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86227 -0.00001 0.00000 -0.00003 -0.00003 2.86224 R7 2.61298 0.00001 0.00000 0.00008 0.00008 2.61306 R8 4.34988 0.00000 0.00000 -0.00148 -0.00148 4.34841 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86225 -0.00001 0.00000 -0.00001 -0.00001 2.86224 R11 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05429 R12 2.04358 0.00001 0.00000 -0.00004 -0.00004 2.04354 R13 2.61421 -0.00002 0.00000 -0.00001 -0.00001 2.61420 R14 2.63186 0.00006 0.00000 0.00028 0.00028 2.63214 R15 2.04348 0.00000 0.00000 0.00006 0.00006 2.04354 R16 2.63181 0.00004 0.00000 0.00023 0.00023 2.63204 R17 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R18 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R19 2.94350 0.00002 0.00000 0.00005 0.00005 2.94355 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68492 -0.00009 0.00000 -0.00066 -0.00066 2.68426 R23 2.68398 0.00013 0.00000 0.00067 0.00067 2.68465 R24 2.06658 0.00002 0.00000 0.00001 0.00001 2.06658 R25 2.08721 0.00000 0.00000 0.00001 0.00001 2.08723 A1 2.06887 0.00001 0.00000 0.00002 0.00002 2.06889 A2 2.09672 -0.00001 0.00000 0.00000 0.00000 2.09673 A3 2.09023 0.00000 0.00000 0.00003 0.00003 2.09026 A4 1.69908 0.00000 0.00000 -0.00048 -0.00048 1.69859 A5 2.07685 0.00000 0.00000 0.00015 0.00015 2.07701 A6 2.10579 0.00001 0.00000 0.00014 0.00014 2.10593 A7 1.73634 0.00000 0.00000 -0.00014 -0.00014 1.73620 A8 1.64419 -0.00001 0.00000 -0.00014 -0.00014 1.64406 A9 2.02367 0.00000 0.00000 0.00003 0.00003 2.02370 A10 1.69843 -0.00001 0.00000 0.00019 0.00019 1.69862 A11 2.07718 0.00000 0.00000 -0.00025 -0.00025 2.07693 A12 2.10616 0.00000 0.00000 -0.00001 -0.00001 2.10615 A13 1.73595 0.00001 0.00000 0.00025 0.00025 1.73620 A14 1.64350 0.00000 0.00000 0.00020 0.00020 1.64370 A15 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A16 2.06898 0.00000 0.00000 -0.00001 -0.00001 2.06897 A17 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A18 2.09669 0.00000 0.00000 -0.00005 -0.00005 2.09664 A19 1.54660 -0.00001 0.00000 -0.00060 -0.00060 1.54599 A20 1.86864 0.00001 0.00000 -0.00027 -0.00027 1.86837 A21 1.78549 -0.00002 0.00000 -0.00042 -0.00042 1.78507 A22 2.22031 0.00001 0.00000 0.00067 0.00067 2.22098 A23 2.03217 0.00002 0.00000 0.00030 0.00030 2.03247 A24 1.90180 -0.00002 0.00000 -0.00025 -0.00025 1.90155 A25 1.86808 0.00000 0.00000 0.00029 0.00029 1.86838 A26 1.54479 0.00002 0.00000 0.00100 0.00100 1.54580 A27 1.78567 -0.00002 0.00000 -0.00047 -0.00047 1.78520 A28 2.22144 -0.00002 0.00000 -0.00060 -0.00060 2.22084 A29 1.90162 0.00001 0.00000 0.00006 0.00006 1.90168 A30 2.03249 0.00001 0.00000 0.00003 0.00003 2.03252 A31 1.92274 0.00000 0.00000 -0.00003 -0.00003 1.92271 A32 1.88598 0.00000 0.00000 0.00008 0.00008 1.88606 A33 1.96926 -0.00001 0.00000 -0.00012 -0.00012 1.96914 A34 1.83820 0.00000 0.00000 0.00002 0.00002 1.83822 A35 1.93669 0.00001 0.00000 -0.00002 -0.00002 1.93667 A36 1.90554 0.00001 0.00000 0.00008 0.00008 1.90562 A37 1.96910 0.00001 0.00000 0.00011 0.00011 1.96921 A38 1.92283 0.00000 0.00000 -0.00002 -0.00002 1.92281 A39 1.88593 -0.00001 0.00000 -0.00007 -0.00007 1.88586 A40 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A41 1.90558 0.00000 0.00000 0.00000 0.00000 1.90558 A42 1.83832 0.00000 0.00000 -0.00005 -0.00005 1.83827 A43 1.84746 0.00006 0.00000 0.00009 0.00009 1.84755 A44 1.84778 -0.00001 0.00000 -0.00037 -0.00037 1.84741 A45 1.87289 -0.00003 0.00000 -0.00020 -0.00020 1.87269 A46 1.91196 0.00002 0.00000 0.00037 0.00037 1.91233 A47 1.91801 -0.00002 0.00000 -0.00009 -0.00009 1.91792 A48 1.91231 0.00000 0.00000 -0.00021 -0.00021 1.91210 A49 1.91798 0.00002 0.00000 -0.00002 -0.00002 1.91796 A50 1.92982 0.00000 0.00000 0.00013 0.00013 1.92995 D1 -1.15217 0.00000 0.00000 -0.00019 -0.00019 -1.15236 D2 -2.98749 0.00000 0.00000 0.00022 0.00022 -2.98726 D3 0.58174 -0.00001 0.00000 -0.00062 -0.00062 0.58112 D4 1.73971 0.00000 0.00000 0.00006 0.00006 1.73977 D5 -0.09560 0.00001 0.00000 0.00047 0.00047 -0.09513 D6 -2.80956 -0.00001 0.00000 -0.00038 -0.00038 -2.80993 D7 -0.00037 0.00001 0.00000 0.00059 0.00059 0.00022 D8 2.89305 0.00000 0.00000 0.00014 0.00014 2.89319 D9 -2.89321 0.00000 0.00000 0.00035 0.00035 -2.89286 D10 0.00021 0.00000 0.00000 -0.00010 -0.00010 0.00011 D11 -3.04073 0.00001 0.00000 0.00071 0.00071 -3.04001 D12 0.99601 -0.00001 0.00000 0.00028 0.00028 0.99628 D13 -1.00261 0.00002 0.00000 0.00084 0.00084 -1.00177 D14 -0.92651 0.00000 0.00000 0.00071 0.00071 -0.92580 D15 3.11023 -0.00001 0.00000 0.00027 0.00027 3.11050 D16 1.11161 0.00002 0.00000 0.00084 0.00084 1.11245 D17 1.11902 0.00000 0.00000 0.00068 0.00068 1.11970 D18 -1.12743 -0.00001 0.00000 0.00024 0.00024 -1.12718 D19 -3.12604 0.00002 0.00000 0.00081 0.00081 -3.12523 D20 -0.55168 0.00001 0.00000 0.00036 0.00036 -0.55132 D21 -2.72663 0.00001 0.00000 0.00027 0.00027 -2.72636 D22 1.55676 0.00001 0.00000 0.00038 0.00038 1.55714 D23 1.21302 0.00000 0.00000 -0.00027 -0.00027 1.21275 D24 -0.96194 0.00000 0.00000 -0.00036 -0.00036 -0.96230 D25 -2.96173 0.00000 0.00000 -0.00025 -0.00025 -2.96198 D26 3.00515 0.00000 0.00000 -0.00049 -0.00049 3.00467 D27 0.83020 -0.00001 0.00000 -0.00058 -0.00058 0.82962 D28 -1.16959 0.00000 0.00000 -0.00047 -0.00047 -1.17006 D29 1.15223 0.00000 0.00000 -0.00003 -0.00003 1.15220 D30 -1.74024 0.00000 0.00000 0.00042 0.00042 -1.73983 D31 2.98679 0.00000 0.00000 0.00031 0.00031 2.98710 D32 0.09431 0.00001 0.00000 0.00076 0.00076 0.09507 D33 -0.58054 0.00000 0.00000 -0.00038 -0.00038 -0.58092 D34 2.81017 0.00000 0.00000 0.00007 0.00007 2.81024 D35 -0.99681 0.00000 0.00000 0.00016 0.00016 -0.99664 D36 3.03951 0.00001 0.00000 0.00037 0.00037 3.03988 D37 1.00147 0.00000 0.00000 0.00014 0.00014 1.00161 D38 -3.11110 0.00000 0.00000 0.00031 0.00031 -3.11079 D39 0.92522 0.00001 0.00000 0.00051 0.00051 0.92573 D40 -1.11282 0.00000 0.00000 0.00028 0.00028 -1.11254 D41 1.12676 0.00000 0.00000 0.00023 0.00023 1.12698 D42 -1.12011 0.00001 0.00000 0.00043 0.00043 -1.11968 D43 3.12503 0.00000 0.00000 0.00021 0.00020 3.12524 D44 2.72466 0.00000 0.00000 -0.00001 -0.00001 2.72465 D45 -1.55891 0.00000 0.00000 0.00004 0.00004 -1.55886 D46 0.54962 0.00000 0.00000 0.00013 0.00013 0.54975 D47 0.96109 0.00001 0.00000 -0.00035 -0.00035 0.96074 D48 2.96071 0.00000 0.00000 -0.00030 -0.00030 2.96041 D49 -1.21395 0.00000 0.00000 -0.00021 -0.00021 -1.21417 D50 -0.83025 -0.00001 0.00000 -0.00074 -0.00074 -0.83099 D51 1.16936 -0.00001 0.00000 -0.00068 -0.00068 1.16868 D52 -3.00530 -0.00001 0.00000 -0.00060 -0.00060 -3.00590 D53 0.00042 0.00001 0.00000 -0.00018 -0.00018 0.00023 D54 1.77159 0.00003 0.00000 0.00112 0.00112 1.77271 D55 -1.91837 0.00003 0.00000 0.00019 0.00019 -1.91818 D56 -1.77311 0.00000 0.00000 0.00053 0.00053 -1.77257 D57 -0.00193 0.00002 0.00000 0.00184 0.00184 -0.00009 D58 2.59129 0.00002 0.00000 0.00090 0.00090 2.59219 D59 1.91934 -0.00002 0.00000 -0.00091 -0.00091 1.91843 D60 -2.59267 0.00000 0.00000 0.00040 0.00040 -2.59227 D61 0.00056 0.00000 0.00000 -0.00054 -0.00054 0.00002 D62 2.15846 0.00001 0.00000 0.00104 0.00104 2.15949 D63 -2.47310 -0.00001 0.00000 0.00020 0.00020 -2.47289 D64 0.18428 0.00001 0.00000 0.00163 0.00163 0.18591 D65 -2.15881 0.00001 0.00000 -0.00080 -0.00080 -2.15960 D66 -0.18524 0.00000 0.00000 -0.00066 -0.00066 -0.18591 D67 2.47463 0.00000 0.00000 -0.00171 -0.00171 2.47292 D68 0.00118 0.00000 0.00000 -0.00015 -0.00015 0.00103 D69 2.16856 0.00000 0.00000 -0.00008 -0.00008 2.16848 D70 -2.09601 0.00000 0.00000 -0.00013 -0.00013 -2.09614 D71 -2.16622 0.00000 0.00000 0.00000 0.00000 -2.16622 D72 0.00116 0.00000 0.00000 0.00006 0.00006 0.00123 D73 2.01977 0.00000 0.00000 0.00002 0.00002 2.01979 D74 2.09851 0.00000 0.00000 -0.00006 -0.00006 2.09845 D75 -2.01730 0.00000 0.00000 0.00000 0.00000 -2.01729 D76 0.00132 0.00000 0.00000 -0.00004 -0.00004 0.00127 D77 -0.29735 0.00000 0.00000 -0.00204 -0.00204 -0.29939 D78 -2.37211 0.00000 0.00000 -0.00188 -0.00188 -2.37399 D79 1.78757 -0.00001 0.00000 -0.00223 -0.00223 1.78534 D80 0.29772 0.00000 0.00000 0.00166 0.00166 0.29938 D81 2.37226 0.00001 0.00000 0.00188 0.00188 2.37414 D82 -1.78722 0.00003 0.00000 0.00190 0.00190 -1.78532 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002651 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-2.989751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.483976 0.895071 0.076460 2 6 0 -4.160952 0.235550 -1.095179 3 6 0 -4.161780 2.968333 -1.092788 4 6 0 -4.484262 2.306513 0.077705 5 1 0 -4.950757 0.354612 0.896071 6 1 0 -4.951179 2.845320 0.898328 7 6 0 -5.985325 0.910885 -2.324448 8 1 0 -5.656837 0.257239 -3.120854 9 6 0 -5.985838 2.294261 -2.322989 10 1 0 -5.657725 2.949706 -3.118070 11 1 0 -4.299549 4.047279 -1.144340 12 1 0 -4.298074 -0.843377 -1.148775 13 6 0 -3.153939 2.381946 -2.059493 14 1 0 -3.325851 2.775265 -3.070467 15 1 0 -2.156759 2.743510 -1.772973 16 6 0 -3.152913 0.824286 -2.060246 17 1 0 -3.323065 0.431711 -3.071795 18 1 0 -2.155605 0.463802 -1.772800 19 8 0 -7.049528 0.457327 -1.548662 20 8 0 -7.050276 2.745545 -1.546295 21 6 0 -7.847709 1.600771 -1.278246 22 1 0 -8.144491 1.599699 -0.225698 23 1 0 -8.737585 1.601098 -1.932517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.401951 2.732785 0.000000 4 C 1.411443 2.401890 1.382771 0.000000 5 H 1.087079 2.145471 3.377807 2.167315 0.000000 6 H 2.167306 3.377785 2.145420 1.087082 2.490709 7 C 2.831724 2.301199 3.012540 3.157738 3.428048 8 H 3.464859 2.518234 3.701118 3.975580 4.079671 9 C 3.157638 3.012643 2.301077 2.831645 3.898202 10 H 3.975454 3.701225 2.517929 3.464635 4.831940 11 H 3.385377 3.814565 1.088927 2.134896 4.268856 12 H 2.134939 1.088925 3.814557 3.385370 2.458164 13 C 2.922686 2.559491 1.514632 2.518544 4.009238 14 H 3.844416 3.324051 2.155752 3.387128 4.922734 15 H 3.500438 3.281167 2.129156 3.005536 4.542802 16 C 2.518383 1.514631 2.559438 2.922383 3.491797 17 H 3.387319 2.155817 3.324810 3.844817 4.289439 18 H 3.004508 2.129011 3.280218 3.498942 3.866221 19 O 3.068338 2.932354 3.853837 3.556001 3.223679 20 O 3.555767 3.853800 2.932356 3.068314 4.011195 21 C 3.694312 3.935672 3.935822 3.694516 3.830521 22 H 3.739942 4.299475 4.299650 3.740175 3.606736 23 H 4.756854 4.848859 4.848966 4.757033 4.888221 6 7 8 9 10 6 H 0.000000 7 C 3.898433 0.000000 8 H 4.832177 1.081397 0.000000 9 C 3.427984 1.383377 2.212303 0.000000 10 H 4.079407 2.212227 2.692468 1.081397 0.000000 11 H 2.458011 3.751195 4.484778 2.702935 2.635322 12 H 4.268918 2.703046 2.635657 3.751280 4.484892 13 C 3.491918 3.201713 3.450415 2.845482 2.777027 14 H 4.289281 3.332456 3.431689 2.804571 2.338874 15 H 3.867169 4.280252 4.499875 3.894379 3.756137 16 C 4.008927 2.846025 2.777780 3.202393 3.451157 17 H 4.923225 2.806379 2.340799 3.334691 3.434105 18 H 4.541122 3.894991 3.757465 4.280651 4.500479 19 O 4.011650 1.392869 2.109836 2.259501 3.257623 20 O 3.223716 2.259562 3.257694 1.392817 2.109824 21 C 3.830961 2.244761 3.162309 2.244767 3.162374 22 H 3.607249 3.088886 4.046300 3.088823 4.046275 23 H 4.888624 2.864427 3.564984 2.864447 3.565084 11 12 13 14 15 11 H 0.000000 12 H 4.890658 0.000000 13 C 2.218842 3.541350 0.000000 14 H 2.505209 4.211020 1.098327 0.000000 15 H 2.585834 4.223815 1.098722 1.746790 0.000000 16 C 3.541375 2.218845 1.557661 2.203809 2.181346 17 H 4.211999 2.504895 2.203810 2.343557 2.896830 18 H 4.222885 2.586175 2.181316 2.897633 2.279708 19 O 4.540221 3.069566 4.375010 4.642682 5.405195 20 O 3.069621 4.540154 3.946772 4.024341 4.898764 21 C 4.311933 4.311673 4.822038 5.003868 5.825591 22 H 4.649529 4.649260 5.374041 5.717863 6.289300 23 H 5.128469 5.128252 5.639410 5.653359 6.681155 16 17 18 19 20 16 C 0.000000 17 H 1.098316 0.000000 18 H 1.098726 1.746821 0.000000 19 O 3.947148 4.025806 4.899057 0.000000 20 O 4.375479 4.644683 5.405132 2.288219 0.000000 21 C 4.822401 5.005589 5.825575 1.420451 1.420654 22 H 5.374261 5.719319 6.288922 2.062570 2.062582 23 H 5.639886 5.655303 6.681423 2.074872 2.075076 21 22 23 21 C 0.000000 22 H 1.093590 0.000000 23 H 1.104514 1.806929 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 0.813692 -0.705943 1.466718 2 6 0 1.102856 -1.366432 0.286807 3 6 0 1.102871 1.366352 0.287168 4 6 0 0.813842 0.705500 1.466910 5 1 0 0.370413 -1.245650 2.299761 6 1 0 0.370761 1.245058 2.300158 7 6 0 -0.755769 -0.691454 -0.890238 8 1 0 -0.450400 -1.345791 -1.695230 9 6 0 -0.755848 0.691922 -0.889805 10 1 0 -0.450445 1.346677 -1.694445 11 1 0 0.963989 2.445301 0.238771 12 1 0 0.963950 -2.445357 0.237968 13 6 0 2.082458 0.778940 -0.707552 14 1 0 1.881787 1.171561 -1.713485 15 1 0 3.087534 1.140413 -0.449967 16 6 0 2.083021 -0.778720 -0.707164 17 1 0 1.883869 -1.171995 -1.713132 18 1 0 3.088047 -1.139294 -0.448115 19 8 0 -1.797455 -1.144111 -0.083965 20 8 0 -1.797486 1.144107 -0.083296 21 6 0 -2.587243 -0.000224 0.208332 22 1 0 -2.853772 -0.000423 1.268945 23 1 0 -3.495485 -0.000112 -0.420196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532590 0.9989871 0.9273955 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 649.1314361385 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000337 0.000057 -0.000087 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586491 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001001 -0.000000218 -0.000006065 2 6 0.000000368 -0.000001788 0.000006943 3 6 0.000003299 0.000001749 0.000001514 4 6 -0.000002280 0.000001582 0.000003188 5 1 -0.000000987 0.000000383 -0.000001016 6 1 0.000000081 -0.000000857 -0.000000564 7 6 -0.000030259 0.000005561 0.000010724 8 1 0.000000776 0.000005675 -0.000001611 9 6 -0.000013308 0.000003606 -0.000015451 10 1 -0.000003552 0.000001153 -0.000000994 11 1 0.000003616 0.000000873 -0.000000621 12 1 0.000000445 -0.000000178 0.000002776 13 6 -0.000002248 0.000000979 -0.000002136 14 1 0.000001658 0.000001226 -0.000000818 15 1 -0.000001462 0.000000008 0.000000844 16 6 -0.000001135 -0.000001882 -0.000000385 17 1 -0.000004586 0.000001741 -0.000001288 18 1 -0.000000231 -0.000002647 -0.000005157 19 8 0.000048613 -0.000039954 0.000012501 20 8 -0.000008771 -0.000043817 0.000014046 21 6 0.000009569 0.000063120 -0.000017961 22 1 0.000000911 -0.000008164 0.000000726 23 1 0.000000482 0.000011847 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063120 RMS 0.000013561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044430 RMS 0.000006178 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 --- -0.03876 0.00060 0.00110 0.00344 0.00593 Eigenvalues --- 0.01344 0.01442 0.01481 0.01601 0.02299 Eigenvalues --- 0.02440 0.02543 0.02824 0.03214 0.03494 Eigenvalues --- 0.03623 0.04078 0.04362 0.04671 0.05177 Eigenvalues --- 0.05193 0.05471 0.07089 0.07201 0.07505 Eigenvalues --- 0.07517 0.07946 0.08524 0.09172 0.09500 Eigenvalues --- 0.09729 0.10166 0.10657 0.11056 0.11803 Eigenvalues --- 0.11868 0.12682 0.14572 0.18611 0.18965 Eigenvalues --- 0.23299 0.25513 0.25813 0.25892 0.28659 Eigenvalues --- 0.29237 0.29885 0.30412 0.31510 0.31912 Eigenvalues --- 0.31979 0.32756 0.33974 0.35263 0.35276 Eigenvalues --- 0.35974 0.36066 0.37419 0.38792 0.39118 Eigenvalues --- 0.41567 0.41612 0.43841 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56655 0.55725 0.17511 -0.17344 -0.15665 D67 R13 D3 D33 D56 1 0.15397 -0.12296 -0.11841 0.11649 0.11356 RFO step: Lambda0=8.218857747D-10 Lambda=-2.97369693D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137027 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00011 -0.00011 2.61294 R2 2.66724 0.00000 0.00000 0.00000 0.00000 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R4 4.34864 -0.00001 0.00000 0.00221 0.00221 4.35085 R5 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R6 2.86224 0.00000 0.00000 -0.00006 -0.00006 2.86218 R7 2.61306 0.00000 0.00000 0.00011 0.00011 2.61317 R8 4.34841 0.00000 0.00000 -0.00260 -0.00260 4.34580 R9 2.05777 0.00000 0.00000 0.00002 0.00002 2.05779 R10 2.86224 0.00000 0.00000 0.00004 0.00004 2.86228 R11 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R12 2.04354 0.00000 0.00000 -0.00003 -0.00003 2.04351 R13 2.61420 0.00000 0.00000 0.00012 0.00012 2.61433 R14 2.63214 -0.00002 0.00000 -0.00018 -0.00018 2.63196 R15 2.04354 0.00000 0.00000 0.00008 0.00008 2.04362 R16 2.63204 -0.00002 0.00000 0.00038 0.00038 2.63242 R17 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R18 2.07628 0.00000 0.00000 -0.00001 -0.00001 2.07627 R19 2.94355 0.00000 0.00000 -0.00002 -0.00002 2.94353 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R22 2.68426 0.00003 0.00000 0.00061 0.00061 2.68487 R23 2.68465 -0.00004 0.00000 -0.00089 -0.00089 2.68376 R24 2.06658 0.00000 0.00000 -0.00009 -0.00009 2.06649 R25 2.08723 0.00000 0.00000 0.00005 0.00005 2.08727 A1 2.06889 0.00000 0.00000 0.00021 0.00021 2.06910 A2 2.09673 0.00000 0.00000 -0.00011 -0.00011 2.09662 A3 2.09026 0.00000 0.00000 -0.00005 -0.00005 2.09021 A4 1.69859 0.00000 0.00000 -0.00070 -0.00070 1.69790 A5 2.07701 0.00000 0.00000 0.00008 0.00008 2.07708 A6 2.10593 0.00000 0.00000 0.00035 0.00035 2.10628 A7 1.73620 0.00000 0.00000 0.00008 0.00008 1.73629 A8 1.64406 0.00000 0.00000 -0.00059 -0.00059 1.64347 A9 2.02370 0.00000 0.00000 0.00008 0.00008 2.02378 A10 1.69862 0.00000 0.00000 0.00025 0.00025 1.69887 A11 2.07693 0.00000 0.00000 -0.00006 -0.00007 2.07687 A12 2.10615 0.00000 0.00000 -0.00024 -0.00024 2.10591 A13 1.73620 0.00000 0.00000 0.00013 0.00013 1.73633 A14 1.64370 0.00000 0.00000 0.00076 0.00076 1.64445 A15 2.02369 0.00000 0.00000 -0.00017 -0.00017 2.02352 A16 2.06897 0.00000 0.00000 -0.00018 -0.00018 2.06879 A17 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A18 2.09664 0.00000 0.00000 0.00009 0.00009 2.09673 A19 1.54599 0.00000 0.00000 -0.00062 -0.00062 1.54537 A20 1.86837 0.00000 0.00000 -0.00058 -0.00058 1.86779 A21 1.78507 -0.00001 0.00000 -0.00052 -0.00052 1.78455 A22 2.22098 -0.00001 0.00000 0.00020 0.00020 2.22119 A23 2.03247 0.00000 0.00000 0.00050 0.00050 2.03297 A24 1.90155 0.00001 0.00000 0.00023 0.00023 1.90178 A25 1.86838 0.00000 0.00000 0.00059 0.00059 1.86896 A26 1.54580 0.00000 0.00000 0.00103 0.00103 1.54683 A27 1.78520 -0.00001 0.00000 -0.00048 -0.00048 1.78472 A28 2.22084 0.00000 0.00000 -0.00019 -0.00019 2.22065 A29 1.90168 0.00000 0.00000 -0.00053 -0.00053 1.90115 A30 2.03252 0.00000 0.00000 0.00006 0.00006 2.03258 A31 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A32 1.88606 0.00000 0.00000 -0.00017 -0.00017 1.88589 A33 1.96914 0.00000 0.00000 0.00005 0.00005 1.96919 A34 1.83822 0.00000 0.00000 0.00008 0.00008 1.83830 A35 1.93667 0.00000 0.00000 -0.00003 -0.00003 1.93664 A36 1.90562 0.00000 0.00000 0.00004 0.00004 1.90566 A37 1.96921 0.00000 0.00000 -0.00002 -0.00002 1.96919 A38 1.92281 0.00000 0.00000 -0.00011 -0.00011 1.92270 A39 1.88586 0.00000 0.00000 0.00019 0.00019 1.88605 A40 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A41 1.90558 0.00000 0.00000 0.00005 0.00005 1.90563 A42 1.83827 0.00000 0.00000 -0.00009 -0.00009 1.83818 A43 1.84755 -0.00002 0.00000 -0.00096 -0.00096 1.84659 A44 1.84741 0.00000 0.00000 -0.00032 -0.00032 1.84709 A45 1.87269 0.00001 0.00000 -0.00020 -0.00020 1.87249 A46 1.91233 -0.00001 0.00000 -0.00043 -0.00042 1.91191 A47 1.91792 0.00001 0.00000 -0.00001 -0.00001 1.91791 A48 1.91210 0.00000 0.00000 0.00041 0.00041 1.91251 A49 1.91796 -0.00001 0.00000 -0.00006 -0.00006 1.91790 A50 1.92995 0.00000 0.00000 0.00027 0.00027 1.93022 D1 -1.15236 0.00000 0.00000 0.00003 0.00003 -1.15233 D2 -2.98726 0.00000 0.00000 0.00034 0.00034 -2.98693 D3 0.58112 0.00000 0.00000 -0.00102 -0.00102 0.58010 D4 1.73977 0.00000 0.00000 0.00023 0.00023 1.74000 D5 -0.09513 0.00000 0.00000 0.00054 0.00054 -0.09460 D6 -2.80993 0.00000 0.00000 -0.00082 -0.00082 -2.81075 D7 0.00022 0.00000 0.00000 0.00052 0.00052 0.00074 D8 2.89319 0.00000 0.00000 0.00006 0.00006 2.89325 D9 -2.89286 0.00000 0.00000 0.00033 0.00033 -2.89253 D10 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D11 -3.04001 0.00000 0.00000 -0.00004 -0.00004 -3.04006 D12 0.99628 0.00000 0.00000 0.00009 0.00009 0.99638 D13 -1.00177 0.00000 0.00000 0.00028 0.00028 -1.00148 D14 -0.92580 0.00000 0.00000 -0.00013 -0.00013 -0.92593 D15 3.11050 0.00000 0.00000 0.00001 0.00000 3.11051 D16 1.11245 0.00000 0.00000 0.00019 0.00019 1.11264 D17 1.11970 0.00000 0.00000 -0.00017 -0.00017 1.11953 D18 -1.12718 0.00000 0.00000 -0.00003 -0.00003 -1.12722 D19 -3.12523 0.00000 0.00000 0.00015 0.00015 -3.12508 D20 -0.55132 0.00000 0.00000 0.00175 0.00175 -0.54957 D21 -2.72636 0.00000 0.00000 0.00187 0.00187 -2.72449 D22 1.55714 0.00000 0.00000 0.00193 0.00193 1.55907 D23 1.21275 0.00000 0.00000 0.00063 0.00063 1.21338 D24 -0.96230 0.00000 0.00000 0.00075 0.00075 -0.96155 D25 -2.96198 0.00000 0.00000 0.00081 0.00081 -2.96116 D26 3.00467 0.00000 0.00000 0.00044 0.00044 3.00510 D27 0.82962 0.00000 0.00000 0.00056 0.00056 0.83017 D28 -1.17006 0.00000 0.00000 0.00062 0.00062 -1.16944 D29 1.15220 0.00000 0.00000 0.00030 0.00030 1.15250 D30 -1.73983 0.00000 0.00000 0.00077 0.00077 -1.73905 D31 2.98710 0.00000 0.00000 0.00059 0.00059 2.98769 D32 0.09507 0.00000 0.00000 0.00106 0.00106 0.09613 D33 -0.58092 0.00000 0.00000 -0.00070 -0.00070 -0.58162 D34 2.81024 0.00000 0.00000 -0.00023 -0.00023 2.81001 D35 -0.99664 0.00000 0.00000 -0.00008 -0.00008 -0.99672 D36 3.03988 0.00000 0.00000 -0.00038 -0.00038 3.03949 D37 1.00161 0.00000 0.00000 -0.00065 -0.00065 1.00096 D38 -3.11079 0.00000 0.00000 -0.00011 -0.00011 -3.11090 D39 0.92573 0.00000 0.00000 -0.00042 -0.00042 0.92532 D40 -1.11254 0.00000 0.00000 -0.00068 -0.00068 -1.11322 D41 1.12698 0.00000 0.00000 -0.00013 -0.00013 1.12686 D42 -1.11968 0.00000 0.00000 -0.00044 -0.00044 -1.12012 D43 3.12524 0.00000 0.00000 -0.00070 -0.00070 3.12454 D44 2.72465 0.00000 0.00000 0.00146 0.00146 2.72612 D45 -1.55886 0.00000 0.00000 0.00149 0.00149 -1.55737 D46 0.54975 0.00000 0.00000 0.00145 0.00145 0.55120 D47 0.96074 0.00000 0.00000 0.00074 0.00074 0.96148 D48 2.96041 0.00000 0.00000 0.00076 0.00076 2.96117 D49 -1.21417 0.00000 0.00000 0.00073 0.00073 -1.21344 D50 -0.83099 0.00000 0.00000 0.00024 0.00024 -0.83075 D51 1.16868 0.00000 0.00000 0.00026 0.00026 1.16894 D52 -3.00590 0.00000 0.00000 0.00023 0.00023 -3.00567 D53 0.00023 0.00000 0.00000 -0.00009 -0.00009 0.00014 D54 1.77271 0.00000 0.00000 0.00170 0.00170 1.77441 D55 -1.91818 0.00001 0.00000 0.00042 0.00042 -1.91777 D56 -1.77257 0.00000 0.00000 0.00113 0.00113 -1.77144 D57 -0.00009 0.00000 0.00000 0.00292 0.00292 0.00283 D58 2.59219 0.00000 0.00000 0.00164 0.00164 2.59383 D59 1.91843 -0.00001 0.00000 -0.00085 -0.00085 1.91758 D60 -2.59227 -0.00001 0.00000 0.00093 0.00093 -2.59134 D61 0.00002 0.00000 0.00000 -0.00035 -0.00035 -0.00033 D62 2.15949 0.00000 0.00000 0.00239 0.00239 2.16188 D63 -2.47289 0.00000 0.00000 0.00154 0.00154 -2.47135 D64 0.18591 0.00000 0.00000 0.00319 0.00319 0.18910 D65 -2.15960 0.00000 0.00000 -0.00301 -0.00301 -2.16262 D66 -0.18591 -0.00001 0.00000 -0.00278 -0.00278 -0.18869 D67 2.47292 0.00000 0.00000 -0.00397 -0.00397 2.46895 D68 0.00103 0.00000 0.00000 -0.00183 -0.00183 -0.00079 D69 2.16848 0.00000 0.00000 -0.00200 -0.00200 2.16648 D70 -2.09614 0.00000 0.00000 -0.00209 -0.00209 -2.09823 D71 -2.16622 0.00000 0.00000 -0.00188 -0.00188 -2.16810 D72 0.00123 0.00000 0.00000 -0.00205 -0.00205 -0.00083 D73 2.01979 0.00000 0.00000 -0.00214 -0.00214 2.01765 D74 2.09845 0.00000 0.00000 -0.00198 -0.00198 2.09646 D75 -2.01729 0.00000 0.00000 -0.00216 -0.00216 -2.01945 D76 0.00127 0.00000 0.00000 -0.00225 -0.00225 -0.00097 D77 -0.29939 -0.00001 0.00000 -0.00494 -0.00494 -0.30433 D78 -2.37399 -0.00001 0.00000 -0.00508 -0.00508 -2.37907 D79 1.78534 -0.00001 0.00000 -0.00514 -0.00514 1.78021 D80 0.29938 0.00001 0.00000 0.00481 0.00481 0.30419 D81 2.37414 0.00000 0.00000 0.00441 0.00441 2.37855 D82 -1.78532 0.00000 0.00000 0.00497 0.00498 -1.78035 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008325 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-1.484878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.483055 0.895137 0.076719 2 6 0 -4.159839 0.235315 -1.094629 3 6 0 -4.162155 2.968125 -1.093205 4 6 0 -4.483844 2.306576 0.077731 5 1 0 -4.949506 0.354694 0.896531 6 1 0 -4.950901 2.845337 0.898285 7 6 0 -5.985839 0.910889 -2.323542 8 1 0 -5.657196 0.257118 -3.119759 9 6 0 -5.985698 2.294331 -2.321744 10 1 0 -5.659021 2.949677 -3.117553 11 1 0 -4.299787 4.047094 -1.144802 12 1 0 -4.296906 -0.843623 -1.148018 13 6 0 -3.153901 2.381865 -2.059592 14 1 0 -3.325219 2.775485 -3.070540 15 1 0 -2.156889 2.743273 -1.772311 16 6 0 -3.153037 0.824217 -2.060838 17 1 0 -3.324754 0.431993 -3.072265 18 1 0 -2.155323 0.463483 -1.775096 19 8 0 -7.049064 0.457368 -1.546565 20 8 0 -7.049504 2.745297 -1.543642 21 6 0 -7.848190 1.601206 -1.278921 22 1 0 -8.148896 1.599512 -0.227540 23 1 0 -8.735452 1.601981 -1.936773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382711 0.000000 3 C 2.401870 2.732811 0.000000 4 C 1.411440 2.401984 1.382831 0.000000 5 H 1.087081 2.145354 3.377720 2.167284 0.000000 6 H 2.167287 3.377825 2.145514 1.087067 2.490644 7 C 2.831937 2.302369 3.011938 3.157538 3.428150 8 H 3.464556 2.518671 3.700220 3.975045 4.079330 9 C 3.157263 3.013158 2.299699 2.830760 3.897843 10 H 3.975853 3.702368 2.517723 3.464745 4.832207 11 H 3.385341 3.814677 1.088935 2.134916 4.268840 12 H 2.134929 1.088920 3.814523 3.385434 2.458055 13 C 2.922471 2.559441 1.514655 2.518445 4.009025 14 H 3.844676 3.324647 2.155788 3.387314 4.923026 15 H 3.499367 3.280383 2.129046 3.004676 4.541667 16 C 2.518556 1.514600 2.559487 2.922655 3.491959 17 H 3.387073 2.155712 3.324136 3.844480 4.289188 18 H 3.005642 2.129127 3.281095 3.500282 3.867413 19 O 3.067751 2.932776 3.852750 3.555034 3.222950 20 O 3.554620 3.853801 2.930756 3.066584 4.009915 21 C 3.696002 3.937455 3.935710 3.695521 3.832591 22 H 3.745279 4.304120 4.303090 3.745095 3.612369 23 H 4.757800 4.849043 4.846958 4.757190 4.890473 6 7 8 9 10 6 H 0.000000 7 C 3.897866 0.000000 8 H 4.831399 1.081381 0.000000 9 C 3.426807 1.383443 2.212460 0.000000 10 H 4.079127 2.212221 2.692561 1.081438 0.000000 11 H 2.458124 3.750731 4.484076 2.701790 2.635069 12 H 4.268899 2.704194 2.636244 3.751854 4.485928 13 C 3.491855 3.202080 3.450361 2.845253 2.778006 14 H 4.289440 3.333710 3.432596 2.805415 2.340765 15 H 3.866395 4.280461 4.499859 3.893996 3.757287 16 C 4.009196 2.846277 2.777360 3.202074 3.451692 17 H 4.922789 2.805584 2.339471 3.333498 3.433596 18 H 4.542627 3.895359 3.756837 4.280491 4.501028 19 O 4.010234 1.392775 2.110057 2.259664 3.257581 20 O 3.221358 2.259353 3.257868 1.393017 2.110074 21 C 3.831758 2.244130 3.161599 2.244277 3.160918 22 H 3.612026 3.089699 4.046668 3.089966 4.046554 23 H 4.889408 2.861392 3.561429 2.861590 3.560190 11 12 13 14 15 11 H 0.000000 12 H 4.890719 0.000000 13 C 2.218756 3.541356 0.000000 14 H 2.505042 4.211676 1.098318 0.000000 15 H 2.585677 4.223179 1.098717 1.746835 0.000000 16 C 3.541340 2.218866 1.557649 2.203768 2.181361 17 H 4.211265 2.504996 2.203792 2.343493 2.897551 18 H 4.223537 2.586143 2.181350 2.896927 2.279792 19 O 4.539391 3.070145 4.374835 4.643618 5.404600 20 O 3.068338 4.540227 3.946392 4.025248 4.897956 21 C 4.311789 4.313460 4.822367 5.004607 5.825689 22 H 4.652706 4.653388 5.377589 5.721313 6.292746 23 H 5.126492 5.128723 5.637110 5.650943 6.678854 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098732 1.746771 0.000000 19 O 3.946908 4.024785 4.899079 0.000000 20 O 4.374985 4.643471 5.404929 2.287930 0.000000 21 C 4.822817 5.004459 5.826606 1.420774 1.420183 22 H 5.377794 5.720831 6.293522 2.062510 2.062428 23 H 5.637700 5.651006 6.679852 2.075164 2.074643 21 22 23 21 C 0.000000 22 H 1.093539 0.000000 23 H 1.104538 1.807078 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 0.814132 -0.705713 1.466715 2 6 0 1.103951 -1.366458 0.287177 3 6 0 1.101975 1.366352 0.286599 4 6 0 0.813526 0.705727 1.466682 5 1 0 0.371041 -1.245477 2.299825 6 1 0 0.369969 1.245167 2.299734 7 6 0 -0.756068 -0.691571 -0.890007 8 1 0 -0.450192 -1.345985 -1.694723 9 6 0 -0.755725 0.691872 -0.889260 10 1 0 -0.451658 1.346576 -1.694502 11 1 0 0.963055 2.445300 0.238108 12 1 0 0.965308 -2.445419 0.238510 13 6 0 2.082374 0.779233 -0.707528 14 1 0 1.882519 1.172114 -1.713513 15 1 0 3.087166 1.140726 -0.448890 16 6 0 2.083032 -0.778416 -0.707620 17 1 0 1.882678 -1.171379 -1.713478 18 1 0 3.088404 -1.139065 -0.449994 19 8 0 -1.796897 -1.144368 -0.082868 20 8 0 -1.797003 1.143562 -0.081664 21 6 0 -2.587992 -0.000225 0.206449 22 1 0 -2.858783 -0.001087 1.265930 23 1 0 -3.493540 0.000172 -0.425996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536136 0.9990473 0.9273963 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 649.1515362469 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000013 -0.000087 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586295 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000009360 -0.000003151 0.000003868 2 6 -0.000021462 0.000012266 -0.000020540 3 6 0.000024323 0.000003851 0.000029211 4 6 -0.000011121 0.000000692 -0.000020312 5 1 0.000004860 0.000000481 0.000001292 6 1 0.000004380 0.000002156 0.000001118 7 6 0.000058843 -0.000000682 0.000001805 8 1 -0.000015959 -0.000003448 -0.000007469 9 6 -0.000037241 -0.000043649 -0.000008280 10 1 0.000023010 -0.000004766 0.000011042 11 1 -0.000014101 -0.000002879 -0.000004366 12 1 0.000006743 -0.000001649 0.000007327 13 6 -0.000004028 -0.000000101 -0.000002138 14 1 -0.000001461 0.000001046 -0.000000716 15 1 0.000000776 -0.000001169 -0.000002602 16 6 0.000003565 -0.000005718 -0.000001469 17 1 0.000000984 -0.000000471 -0.000000731 18 1 -0.000000789 0.000000763 0.000000562 19 8 -0.000068241 0.000108833 -0.000013621 20 8 0.000055706 0.000112986 -0.000000071 21 6 -0.000008198 -0.000159377 0.000012599 22 1 0.000001438 0.000017755 0.000004818 23 1 -0.000011387 -0.000033767 0.000008674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159377 RMS 0.000032145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108483 RMS 0.000013817 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 --- -0.03873 0.00062 0.00160 0.00380 0.00571 Eigenvalues --- 0.01343 0.01440 0.01480 0.01602 0.02298 Eigenvalues --- 0.02440 0.02543 0.02814 0.03213 0.03495 Eigenvalues --- 0.03625 0.04078 0.04362 0.04666 0.05172 Eigenvalues --- 0.05193 0.05468 0.07037 0.07201 0.07503 Eigenvalues --- 0.07511 0.07949 0.08524 0.09168 0.09491 Eigenvalues --- 0.09716 0.10203 0.10658 0.11063 0.11803 Eigenvalues --- 0.11868 0.12683 0.14573 0.18608 0.18956 Eigenvalues --- 0.23244 0.25514 0.25827 0.25892 0.28658 Eigenvalues --- 0.29222 0.29885 0.30411 0.31510 0.31912 Eigenvalues --- 0.31982 0.32763 0.33980 0.35263 0.35276 Eigenvalues --- 0.35974 0.36066 0.37448 0.38792 0.39126 Eigenvalues --- 0.41567 0.41617 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56655 0.55712 0.17609 -0.17226 -0.15700 D67 R13 D3 D33 D56 1 0.15258 -0.12274 -0.11897 0.11620 0.11442 RFO step: Lambda0=1.821867900D-10 Lambda=-4.55047386D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073473 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61294 0.00000 0.00000 0.00010 0.00010 2.61304 R2 2.66724 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.35085 0.00000 0.00000 -0.00215 -0.00215 4.34870 R5 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86218 0.00000 0.00000 0.00005 0.00005 2.86223 R7 2.61317 -0.00002 0.00000 -0.00011 -0.00011 2.61306 R8 4.34580 0.00000 0.00000 0.00226 0.00226 4.34806 R9 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86228 0.00000 0.00000 -0.00004 -0.00004 2.86224 R11 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R12 2.04351 0.00000 0.00000 0.00004 0.00004 2.04355 R13 2.61433 -0.00002 0.00000 -0.00009 -0.00009 2.61424 R14 2.63196 0.00001 0.00000 0.00017 0.00017 2.63213 R15 2.04362 0.00000 0.00000 -0.00006 -0.00006 2.04356 R16 2.63242 0.00002 0.00000 -0.00026 -0.00026 2.63217 R17 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R18 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R19 2.94353 0.00000 0.00000 0.00002 0.00002 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68487 -0.00009 0.00000 -0.00054 -0.00054 2.68433 R23 2.68376 0.00011 0.00000 0.00069 0.00069 2.68445 R24 2.06649 0.00000 0.00000 0.00005 0.00005 2.06654 R25 2.08727 0.00001 0.00000 -0.00001 -0.00001 2.08726 A1 2.06910 0.00000 0.00000 -0.00015 -0.00015 2.06894 A2 2.09662 0.00000 0.00000 0.00006 0.00006 2.09668 A3 2.09021 0.00000 0.00000 0.00003 0.00003 2.09024 A4 1.69790 0.00000 0.00000 0.00054 0.00054 1.69844 A5 2.07708 0.00000 0.00000 -0.00012 -0.00012 2.07696 A6 2.10628 0.00000 0.00000 -0.00022 -0.00022 2.10606 A7 1.73629 0.00000 0.00000 0.00001 0.00001 1.73630 A8 1.64347 0.00000 0.00000 0.00045 0.00045 1.64391 A9 2.02378 0.00000 0.00000 -0.00008 -0.00008 2.02370 A10 1.69887 0.00000 0.00000 -0.00031 -0.00031 1.69857 A11 2.07687 0.00000 0.00000 0.00009 0.00009 2.07695 A12 2.10591 0.00000 0.00000 0.00016 0.00016 2.10607 A13 1.73633 0.00000 0.00000 -0.00014 -0.00014 1.73619 A14 1.64445 0.00000 0.00000 -0.00052 -0.00052 1.64393 A15 2.02352 0.00000 0.00000 0.00015 0.00015 2.02368 A16 2.06879 0.00000 0.00000 0.00014 0.00014 2.06893 A17 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09673 0.00000 0.00000 -0.00005 -0.00005 2.09668 A19 1.54537 0.00000 0.00000 0.00060 0.00060 1.54597 A20 1.86779 0.00000 0.00000 0.00052 0.00052 1.86831 A21 1.78455 0.00001 0.00000 0.00033 0.00033 1.78488 A22 2.22119 0.00001 0.00000 -0.00023 -0.00023 2.22095 A23 2.03297 0.00000 0.00000 -0.00031 -0.00031 2.03265 A24 1.90178 -0.00001 0.00000 -0.00024 -0.00024 1.90154 A25 1.86896 0.00000 0.00000 -0.00052 -0.00052 1.86845 A26 1.54683 -0.00001 0.00000 -0.00081 -0.00081 1.54602 A27 1.78472 -0.00001 0.00000 0.00013 0.00013 1.78485 A28 2.22065 0.00000 0.00000 0.00022 0.00022 2.22087 A29 1.90115 0.00001 0.00000 0.00039 0.00039 1.90155 A30 2.03258 0.00000 0.00000 0.00006 0.00006 2.03264 A31 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A32 1.88589 0.00000 0.00000 0.00009 0.00009 1.88598 A33 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A34 1.83830 0.00000 0.00000 -0.00006 -0.00006 1.83824 A35 1.93664 0.00000 0.00000 0.00003 0.00003 1.93666 A36 1.90566 0.00000 0.00000 -0.00003 -0.00003 1.90563 A37 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A38 1.92270 0.00000 0.00000 0.00006 0.00006 1.92275 A39 1.88605 0.00000 0.00000 -0.00010 -0.00010 1.88595 A40 1.93667 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A42 1.83818 0.00000 0.00000 0.00006 0.00006 1.83825 A43 1.84659 0.00004 0.00000 0.00061 0.00061 1.84719 A44 1.84709 -0.00003 0.00000 0.00006 0.00006 1.84715 A45 1.87249 -0.00002 0.00000 0.00009 0.00009 1.87258 A46 1.91191 0.00002 0.00000 0.00034 0.00034 1.91225 A47 1.91791 -0.00002 0.00000 0.00002 0.00002 1.91793 A48 1.91251 -0.00001 0.00000 -0.00034 -0.00034 1.91218 A49 1.91790 0.00004 0.00000 0.00007 0.00007 1.91797 A50 1.93022 -0.00001 0.00000 -0.00016 -0.00016 1.93006 D1 -1.15233 0.00000 0.00000 0.00001 0.00001 -1.15231 D2 -2.98693 0.00000 0.00000 -0.00030 -0.00030 -2.98722 D3 0.58010 0.00001 0.00000 0.00083 0.00083 0.58093 D4 1.74000 0.00000 0.00000 -0.00025 -0.00025 1.73975 D5 -0.09460 0.00000 0.00000 -0.00056 -0.00056 -0.09516 D6 -2.81075 0.00000 0.00000 0.00057 0.00057 -2.81019 D7 0.00074 0.00000 0.00000 -0.00067 -0.00067 0.00007 D8 2.89325 0.00000 0.00000 -0.00022 -0.00022 2.89303 D9 -2.89253 0.00000 0.00000 -0.00041 -0.00041 -2.89294 D10 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D11 -3.04006 0.00000 0.00000 0.00022 0.00022 -3.03984 D12 0.99638 0.00000 0.00000 0.00013 0.00013 0.99651 D13 -1.00148 0.00001 0.00000 0.00006 0.00006 -1.00142 D14 -0.92593 0.00000 0.00000 0.00025 0.00025 -0.92568 D15 3.11051 -0.00001 0.00000 0.00016 0.00016 3.11067 D16 1.11264 0.00000 0.00000 0.00009 0.00009 1.11273 D17 1.11953 0.00000 0.00000 0.00027 0.00027 1.11980 D18 -1.12722 0.00000 0.00000 0.00018 0.00018 -1.12704 D19 -3.12508 0.00000 0.00000 0.00011 0.00011 -3.12497 D20 -0.54957 0.00000 0.00000 -0.00097 -0.00097 -0.55054 D21 -2.72449 0.00000 0.00000 -0.00102 -0.00102 -2.72551 D22 1.55907 0.00000 0.00000 -0.00107 -0.00107 1.55800 D23 1.21338 0.00000 0.00000 -0.00010 -0.00010 1.21328 D24 -0.96155 0.00000 0.00000 -0.00015 -0.00015 -0.96169 D25 -2.96116 0.00000 0.00000 -0.00020 -0.00020 -2.96136 D26 3.00510 0.00000 0.00000 0.00013 0.00013 3.00523 D27 0.83017 0.00000 0.00000 0.00008 0.00008 0.83026 D28 -1.16944 0.00000 0.00000 0.00003 0.00003 -1.16941 D29 1.15250 0.00000 0.00000 -0.00014 -0.00014 1.15236 D30 -1.73905 0.00000 0.00000 -0.00060 -0.00060 -1.73965 D31 2.98769 0.00000 0.00000 -0.00046 -0.00046 2.98723 D32 0.09613 -0.00001 0.00000 -0.00092 -0.00092 0.09521 D33 -0.58162 0.00000 0.00000 0.00063 0.00063 -0.58098 D34 2.81001 0.00000 0.00000 0.00017 0.00017 2.81019 D35 -0.99672 0.00000 0.00000 0.00023 0.00023 -0.99649 D36 3.03949 0.00000 0.00000 0.00041 0.00041 3.03990 D37 1.00096 0.00000 0.00000 0.00052 0.00052 1.00148 D38 -3.11090 0.00000 0.00000 0.00025 0.00025 -3.11065 D39 0.92532 0.00000 0.00000 0.00043 0.00043 0.92575 D40 -1.11322 0.00001 0.00000 0.00055 0.00055 -1.11267 D41 1.12686 0.00000 0.00000 0.00023 0.00023 1.12709 D42 -1.12012 0.00000 0.00000 0.00042 0.00042 -1.11970 D43 3.12454 0.00001 0.00000 0.00053 0.00053 3.12507 D44 2.72612 0.00000 0.00000 -0.00077 -0.00077 2.72535 D45 -1.55737 0.00000 0.00000 -0.00080 -0.00080 -1.55817 D46 0.55120 0.00000 0.00000 -0.00079 -0.00079 0.55041 D47 0.96148 0.00000 0.00000 -0.00012 -0.00012 0.96136 D48 2.96117 0.00000 0.00000 -0.00014 -0.00014 2.96103 D49 -1.21344 0.00000 0.00000 -0.00013 -0.00013 -1.21358 D50 -0.83075 0.00000 0.00000 0.00027 0.00027 -0.83048 D51 1.16894 0.00000 0.00000 0.00025 0.00025 1.16919 D52 -3.00567 0.00001 0.00000 0.00026 0.00026 -3.00541 D53 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D54 1.77441 -0.00001 0.00000 -0.00157 -0.00157 1.77284 D55 -1.91777 0.00000 0.00000 -0.00023 -0.00023 -1.91800 D56 -1.77144 0.00000 0.00000 -0.00129 -0.00129 -1.77273 D57 0.00283 -0.00001 0.00000 -0.00270 -0.00270 0.00012 D58 2.59383 0.00000 0.00000 -0.00137 -0.00137 2.59247 D59 1.91758 0.00000 0.00000 0.00036 0.00036 1.91794 D60 -2.59134 -0.00001 0.00000 -0.00105 -0.00106 -2.59239 D61 -0.00033 0.00001 0.00000 0.00028 0.00028 -0.00005 D62 2.16188 0.00000 0.00000 -0.00102 -0.00102 2.16086 D63 -2.47135 0.00001 0.00000 -0.00024 -0.00024 -2.47159 D64 0.18910 0.00000 0.00000 -0.00166 -0.00166 0.18744 D65 -2.16262 0.00000 0.00000 0.00170 0.00170 -2.16092 D66 -0.18869 0.00001 0.00000 0.00133 0.00133 -0.18735 D67 2.46895 0.00001 0.00000 0.00255 0.00255 2.47150 D68 -0.00079 0.00000 0.00000 0.00089 0.00089 0.00010 D69 2.16648 0.00000 0.00000 0.00097 0.00097 2.16745 D70 -2.09823 0.00000 0.00000 0.00104 0.00104 -2.09719 D71 -2.16810 0.00000 0.00000 0.00090 0.00090 -2.16720 D72 -0.00083 0.00000 0.00000 0.00097 0.00097 0.00015 D73 2.01765 0.00000 0.00000 0.00104 0.00104 2.01870 D74 2.09646 0.00000 0.00000 0.00097 0.00097 2.09744 D75 -2.01945 0.00000 0.00000 0.00105 0.00105 -2.01840 D76 -0.00097 0.00000 0.00000 0.00112 0.00112 0.00015 D77 -0.30433 0.00000 0.00000 0.00250 0.00250 -0.30183 D78 -2.37907 0.00002 0.00000 0.00267 0.00267 -2.37640 D79 1.78021 0.00002 0.00000 0.00264 0.00264 1.78285 D80 0.30419 -0.00001 0.00000 -0.00240 -0.00240 0.30180 D81 2.37855 0.00000 0.00000 -0.00213 -0.00213 2.37642 D82 -1.78035 0.00001 0.00000 -0.00251 -0.00251 -1.78286 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004256 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-2.274171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.483524 0.895127 0.076551 2 6 0 -4.160622 0.235554 -1.095086 3 6 0 -4.161783 2.968342 -1.092839 4 6 0 -4.484083 2.306565 0.077730 5 1 0 -4.950096 0.354637 0.896258 6 1 0 -4.951066 2.845318 0.898344 7 6 0 -5.985458 0.910723 -2.323822 8 1 0 -5.657237 0.256951 -3.120240 9 6 0 -5.985865 2.294119 -2.322579 10 1 0 -5.658104 2.949443 -3.117915 11 1 0 -4.299632 4.047274 -1.144460 12 1 0 -4.297611 -0.843399 -1.148521 13 6 0 -3.153807 2.382001 -2.059430 14 1 0 -3.325314 2.775647 -3.070340 15 1 0 -2.156656 2.743285 -1.772453 16 6 0 -3.153093 0.824339 -2.060648 17 1 0 -3.324091 0.432107 -3.072192 18 1 0 -2.155646 0.463536 -1.774086 19 8 0 -7.049215 0.457384 -1.547305 20 8 0 -7.049936 2.745449 -1.545293 21 6 0 -7.847937 1.600891 -1.278571 22 1 0 -8.146644 1.599908 -0.226591 23 1 0 -8.736555 1.601150 -1.934580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382764 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401918 1.382772 0.000000 5 H 1.087078 2.145437 3.377780 2.167297 0.000000 6 H 2.167299 3.377786 2.145441 1.087077 2.490682 7 C 2.831579 2.301233 3.012458 3.157523 3.427844 8 H 3.464728 2.518246 3.701131 3.975452 4.079442 9 C 3.157536 3.012631 2.300894 2.831429 3.898117 10 H 3.975483 3.701282 2.517988 3.464645 4.831964 11 H 3.385368 3.814574 1.088927 2.134910 4.268864 12 H 2.134909 1.088926 3.814567 3.385371 2.458077 13 C 2.922560 2.559467 1.514632 2.518488 4.009108 14 H 3.844571 3.324371 2.155764 3.387200 4.922916 15 H 3.499831 3.280765 2.129099 3.005132 4.542132 16 C 2.518468 1.514627 2.559464 2.922531 3.491867 17 H 3.387219 2.155775 3.324463 3.844630 4.289345 18 H 3.005020 2.129071 3.280661 3.499657 3.866723 19 O 3.067784 2.932181 3.853402 3.555293 3.223020 20 O 3.555354 3.853622 2.931863 3.067641 4.010795 21 C 3.695096 3.936256 3.936007 3.695002 3.831515 22 H 3.742600 4.301641 4.301408 3.742503 3.609627 23 H 4.757245 4.848584 4.848327 4.757154 4.889244 6 7 8 9 10 6 H 0.000000 7 C 3.898074 0.000000 8 H 4.831909 1.081401 0.000000 9 C 3.427678 1.383397 2.212309 0.000000 10 H 4.079349 2.212267 2.692492 1.081405 0.000000 11 H 2.458071 3.751115 4.484791 2.702758 2.635376 12 H 4.268875 2.703166 2.635722 3.751351 4.484987 13 C 3.491882 3.202001 3.450842 2.845615 2.777388 14 H 4.289333 3.333406 3.432810 2.805271 2.339738 15 H 3.866820 4.280422 4.500272 3.894513 3.756715 16 C 4.009078 2.845877 2.777661 3.202103 3.450936 17 H 4.922987 2.805710 2.340204 3.333774 3.433175 18 H 4.541932 3.894823 3.757119 4.280474 4.500313 19 O 4.010693 1.392865 2.109953 2.259504 3.257662 20 O 3.222823 2.259523 3.257713 1.392882 2.109965 21 C 3.831373 2.244484 3.161818 2.244511 3.161827 22 H 3.609466 3.089349 4.046466 3.089346 4.046459 23 H 4.889104 2.862994 3.562985 2.863048 3.563009 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218834 3.541363 0.000000 14 H 2.505063 4.211442 1.098322 0.000000 15 H 2.585945 4.223420 1.098723 1.746802 0.000000 16 C 3.541365 2.218840 1.557662 2.203801 2.181351 17 H 4.211564 2.505028 2.203808 2.343542 2.897200 18 H 4.223303 2.586006 2.181342 2.897284 2.279749 19 O 4.539802 3.069591 4.375000 4.643427 5.404921 20 O 3.069135 4.540105 3.946677 4.024859 4.898551 21 C 4.311989 4.312341 4.822317 5.004459 5.825776 22 H 4.650977 4.651317 5.375815 5.719658 6.291022 23 H 5.127777 5.128151 5.638474 5.652514 6.680256 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098725 1.746805 0.000000 19 O 3.946891 4.025229 4.898825 0.000000 20 O 4.375117 4.643802 5.404956 2.288066 0.000000 21 C 4.822473 5.004830 5.825916 1.420486 1.420550 22 H 5.375949 5.719984 6.291116 2.062521 2.062524 23 H 5.638650 5.652927 6.680440 2.074921 2.075005 21 22 23 21 C 0.000000 22 H 1.093566 0.000000 23 H 1.104531 1.806992 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 0.813836 -0.705886 1.466684 2 6 0 1.103056 -1.366425 0.286822 3 6 0 1.102725 1.366364 0.287052 4 6 0 0.813706 0.705552 1.466821 5 1 0 0.370646 -1.245628 2.299751 6 1 0 0.370433 1.245055 2.299997 7 6 0 -0.755843 -0.691616 -0.889954 8 1 0 -0.450619 -1.346077 -1.694906 9 6 0 -0.755827 0.691780 -0.889736 10 1 0 -0.450665 1.346415 -1.694575 11 1 0 0.963765 2.445300 0.238570 12 1 0 0.964298 -2.445376 0.238119 13 6 0 2.082602 0.779003 -0.707412 14 1 0 1.882485 1.171952 -1.713322 15 1 0 3.087622 1.140198 -0.449219 16 6 0 2.082844 -0.778659 -0.707482 17 1 0 1.882998 -1.171590 -1.713452 18 1 0 3.087946 -1.139551 -0.449172 19 8 0 -1.797182 -1.144058 -0.083118 20 8 0 -1.797204 1.144008 -0.082801 21 6 0 -2.587606 -0.000112 0.207396 22 1 0 -2.856233 -0.000226 1.267456 23 1 0 -3.494545 -0.000071 -0.423041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534431 0.9990283 0.9274066 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 649.1432283210 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000003 0.000080 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586535 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000001555 -0.000000276 -0.000002456 2 6 0.000000291 -0.000000676 0.000003280 3 6 0.000002908 0.000001188 0.000000279 4 6 0.000000645 0.000000840 0.000000653 5 1 0.000000891 0.000000059 -0.000000161 6 1 0.000000828 -0.000000277 -0.000000288 7 6 -0.000004795 0.000002383 0.000001482 8 1 0.000000008 0.000001078 0.000000484 9 6 -0.000008652 0.000002348 0.000000141 10 1 -0.000001286 0.000000002 -0.000000111 11 1 0.000001399 0.000000247 0.000000859 12 1 -0.000000061 -0.000000053 -0.000000387 13 6 -0.000000510 0.000000070 -0.000001772 14 1 -0.000000316 0.000000060 -0.000001125 15 1 -0.000000271 -0.000000191 -0.000000872 16 6 -0.000001623 0.000000366 -0.000001183 17 1 -0.000001854 0.000000573 -0.000000997 18 1 -0.000000381 -0.000000609 -0.000002311 19 8 0.000012938 -0.000017262 0.000002247 20 8 -0.000005162 -0.000014790 -0.000002684 21 6 0.000004553 0.000022788 -0.000000414 22 1 0.000002358 -0.000002923 0.000002308 23 1 -0.000000352 0.000005056 0.000003029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022788 RMS 0.000004644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015426 RMS 0.000002287 Search for a saddle point. Step number 14 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 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00039 0.00167 0.00372 0.00537 Eigenvalues --- 0.01343 0.01439 0.01478 0.01602 0.02296 Eigenvalues --- 0.02440 0.02544 0.02803 0.03212 0.03484 Eigenvalues --- 0.03624 0.04077 0.04362 0.04663 0.05164 Eigenvalues --- 0.05194 0.05465 0.06963 0.07201 0.07497 Eigenvalues --- 0.07509 0.07953 0.08524 0.09165 0.09495 Eigenvalues --- 0.09745 0.10240 0.10658 0.11087 0.11804 Eigenvalues --- 0.11868 0.12688 0.14573 0.18611 0.18944 Eigenvalues --- 0.23273 0.25514 0.25851 0.25892 0.28658 Eigenvalues --- 0.29238 0.29885 0.30411 0.31510 0.31912 Eigenvalues --- 0.31991 0.32769 0.33984 0.35263 0.35276 Eigenvalues --- 0.35974 0.36067 0.37480 0.38792 0.39135 Eigenvalues --- 0.41568 0.41627 0.43842 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56308 0.56056 0.17480 -0.17324 -0.15671 D67 R13 D3 D33 D46 1 0.15431 -0.12262 -0.11852 0.11683 -0.11278 RFO step: Lambda0=1.768994361D-10 Lambda=-1.60770993D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038166 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00000 0.00000 0.00002 0.00002 2.61307 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 4.34870 0.00000 0.00000 -0.00059 -0.00059 4.34811 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34806 0.00000 0.00000 0.00051 0.00051 4.34857 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R14 2.63213 0.00000 0.00000 0.00000 0.00000 2.63213 R15 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R16 2.63217 -0.00001 0.00000 -0.00010 -0.00010 2.63207 R17 2.07553 0.00000 0.00000 0.00001 0.00001 2.07553 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68433 0.00001 0.00000 0.00015 0.00015 2.68448 R23 2.68445 -0.00002 0.00000 -0.00012 -0.00012 2.68433 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 2.06894 0.00000 0.00000 -0.00003 -0.00003 2.06891 A2 2.09668 0.00000 0.00000 0.00002 0.00002 2.09670 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69844 0.00000 0.00000 0.00015 0.00015 1.69859 A5 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A6 2.10606 0.00000 0.00000 -0.00008 -0.00008 2.10599 A7 1.73630 0.00000 0.00000 -0.00011 -0.00011 1.73619 A8 1.64391 0.00000 0.00000 0.00014 0.00014 1.64406 A9 2.02370 0.00000 0.00000 0.00000 0.00000 2.02369 A10 1.69857 0.00000 0.00000 -0.00013 -0.00013 1.69844 A11 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10607 0.00000 0.00000 0.00007 0.00007 2.10614 A13 1.73619 0.00000 0.00000 0.00013 0.00013 1.73632 A14 1.64393 0.00000 0.00000 -0.00013 -0.00013 1.64380 A15 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02367 A16 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 -0.00002 -0.00002 2.09666 A19 1.54597 0.00000 0.00000 0.00019 0.00019 1.54616 A20 1.86831 0.00000 0.00000 0.00012 0.00012 1.86843 A21 1.78488 -0.00001 0.00000 -0.00009 -0.00009 1.78478 A22 2.22095 0.00000 0.00000 -0.00012 -0.00012 2.22083 A23 2.03265 0.00000 0.00000 -0.00006 -0.00006 2.03259 A24 1.90154 0.00000 0.00000 0.00005 0.00005 1.90159 A25 1.86845 0.00000 0.00000 -0.00012 -0.00012 1.86833 A26 1.54602 0.00000 0.00000 -0.00010 -0.00010 1.54592 A27 1.78485 0.00000 0.00000 0.00014 0.00014 1.78499 A28 2.22087 0.00000 0.00000 0.00006 0.00006 2.22093 A29 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A30 2.03264 0.00000 0.00000 -0.00002 -0.00002 2.03262 A31 1.92273 0.00000 0.00000 -0.00002 -0.00002 1.92271 A32 1.88598 0.00000 0.00000 0.00003 0.00003 1.88601 A33 1.96917 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83824 0.00000 0.00000 -0.00002 -0.00002 1.83822 A35 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A36 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92275 0.00000 0.00000 0.00001 0.00001 1.92277 A39 1.88595 0.00000 0.00000 -0.00002 -0.00002 1.88593 A40 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93666 A41 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83825 0.00000 0.00000 0.00002 0.00002 1.83827 A43 1.84719 -0.00001 0.00000 0.00005 0.00005 1.84724 A44 1.84715 0.00000 0.00000 0.00016 0.00016 1.84731 A45 1.87258 0.00000 0.00000 0.00006 0.00006 1.87264 A46 1.91225 0.00000 0.00000 -0.00009 -0.00009 1.91216 A47 1.91793 0.00000 0.00000 0.00005 0.00005 1.91797 A48 1.91218 0.00000 0.00000 0.00006 0.00006 1.91223 A49 1.91797 0.00000 0.00000 -0.00005 -0.00005 1.91792 A50 1.93006 0.00000 0.00000 -0.00003 -0.00003 1.93003 D1 -1.15231 0.00000 0.00000 -0.00011 -0.00011 -1.15242 D2 -2.98722 0.00000 0.00000 -0.00007 -0.00007 -2.98729 D3 0.58093 0.00000 0.00000 0.00013 0.00013 0.58107 D4 1.73975 0.00000 0.00000 -0.00012 -0.00012 1.73963 D5 -0.09516 0.00000 0.00000 -0.00008 -0.00008 -0.09524 D6 -2.81019 0.00000 0.00000 0.00012 0.00012 -2.81006 D7 0.00007 0.00000 0.00000 0.00006 0.00006 0.00013 D8 2.89303 0.00000 0.00000 0.00006 0.00006 2.89309 D9 -2.89294 0.00000 0.00000 0.00007 0.00007 -2.89287 D10 0.00002 0.00000 0.00000 0.00007 0.00007 0.00009 D11 -3.03984 0.00000 0.00000 -0.00031 -0.00031 -3.04015 D12 0.99651 0.00000 0.00000 -0.00028 -0.00028 0.99623 D13 -1.00142 0.00000 0.00000 -0.00034 -0.00034 -1.00176 D14 -0.92568 0.00000 0.00000 -0.00030 -0.00030 -0.92598 D15 3.11067 0.00000 0.00000 -0.00027 -0.00027 3.11040 D16 1.11273 0.00000 0.00000 -0.00033 -0.00033 1.11241 D17 1.11980 0.00000 0.00000 -0.00029 -0.00029 1.11951 D18 -1.12704 0.00000 0.00000 -0.00026 -0.00026 -1.12729 D19 -3.12497 0.00000 0.00000 -0.00032 -0.00032 -3.12529 D20 -0.55054 0.00000 0.00000 -0.00050 -0.00050 -0.55104 D21 -2.72551 0.00000 0.00000 -0.00049 -0.00049 -2.72600 D22 1.55800 0.00000 0.00000 -0.00051 -0.00051 1.55750 D23 1.21328 0.00000 0.00000 -0.00025 -0.00025 1.21303 D24 -0.96169 0.00000 0.00000 -0.00024 -0.00024 -0.96194 D25 -2.96136 0.00000 0.00000 -0.00026 -0.00026 -2.96162 D26 3.00523 0.00000 0.00000 -0.00030 -0.00030 3.00493 D27 0.83026 0.00000 0.00000 -0.00030 -0.00030 0.82996 D28 -1.16941 0.00000 0.00000 -0.00031 -0.00031 -1.16972 D29 1.15236 0.00000 0.00000 -0.00012 -0.00012 1.15224 D30 -1.73965 0.00000 0.00000 -0.00013 -0.00013 -1.73978 D31 2.98723 0.00000 0.00000 -0.00005 -0.00005 2.98718 D32 0.09521 0.00000 0.00000 -0.00005 -0.00005 0.09516 D33 -0.58098 0.00000 0.00000 0.00010 0.00010 -0.58088 D34 2.81019 0.00000 0.00000 0.00009 0.00009 2.81028 D35 -0.99649 0.00000 0.00000 -0.00028 -0.00028 -0.99677 D36 3.03990 0.00000 0.00000 -0.00028 -0.00028 3.03962 D37 1.00148 0.00000 0.00000 -0.00025 -0.00025 1.00123 D38 -3.11065 0.00000 0.00000 -0.00027 -0.00027 -3.11092 D39 0.92575 0.00000 0.00000 -0.00028 -0.00028 0.92547 D40 -1.11267 0.00000 0.00000 -0.00024 -0.00024 -1.11291 D41 1.12709 0.00000 0.00000 -0.00025 -0.00025 1.12684 D42 -1.11970 0.00000 0.00000 -0.00026 -0.00026 -1.11996 D43 3.12507 0.00000 0.00000 -0.00023 -0.00023 3.12484 D44 2.72535 0.00000 0.00000 -0.00047 -0.00047 2.72488 D45 -1.55817 0.00000 0.00000 -0.00048 -0.00048 -1.55865 D46 0.55041 0.00000 0.00000 -0.00047 -0.00047 0.54994 D47 0.96136 0.00000 0.00000 -0.00025 -0.00025 0.96111 D48 2.96103 0.00000 0.00000 -0.00026 -0.00026 2.96077 D49 -1.21358 0.00000 0.00000 -0.00025 -0.00025 -1.21383 D50 -0.83048 0.00000 0.00000 -0.00033 -0.00033 -0.83080 D51 1.16919 0.00000 0.00000 -0.00034 -0.00034 1.16885 D52 -3.00541 0.00000 0.00000 -0.00032 -0.00032 -3.00574 D53 -0.00001 0.00000 0.00000 0.00033 0.00033 0.00032 D54 1.77284 0.00000 0.00000 0.00013 0.00013 1.77297 D55 -1.91800 0.00000 0.00000 0.00022 0.00022 -1.91778 D56 -1.77273 0.00000 0.00000 0.00004 0.00004 -1.77269 D57 0.00012 0.00000 0.00000 -0.00017 -0.00017 -0.00004 D58 2.59247 0.00000 0.00000 -0.00007 -0.00007 2.59239 D59 1.91794 0.00000 0.00000 0.00030 0.00030 1.91825 D60 -2.59239 0.00000 0.00000 0.00010 0.00010 -2.59229 D61 -0.00005 0.00000 0.00000 0.00019 0.00019 0.00015 D62 2.16086 0.00000 0.00000 -0.00062 -0.00062 2.16025 D63 -2.47159 0.00000 0.00000 -0.00047 -0.00047 -2.47206 D64 0.18744 0.00000 0.00000 -0.00073 -0.00073 0.18671 D65 -2.16092 0.00000 0.00000 0.00046 0.00046 -2.16046 D66 -0.18735 0.00000 0.00000 0.00039 0.00039 -0.18696 D67 2.47150 0.00000 0.00000 0.00050 0.00050 2.47201 D68 0.00010 0.00000 0.00000 0.00062 0.00062 0.00072 D69 2.16745 0.00000 0.00000 0.00062 0.00062 2.16807 D70 -2.09719 0.00000 0.00000 0.00064 0.00064 -2.09655 D71 -2.16720 0.00000 0.00000 0.00063 0.00063 -2.16657 D72 0.00015 0.00000 0.00000 0.00064 0.00064 0.00079 D73 2.01870 0.00000 0.00000 0.00066 0.00066 2.01935 D74 2.09744 0.00000 0.00000 0.00065 0.00065 2.09809 D75 -2.01840 0.00000 0.00000 0.00066 0.00066 -2.01774 D76 0.00015 0.00000 0.00000 0.00068 0.00068 0.00082 D77 -0.30183 0.00000 0.00000 0.00098 0.00098 -0.30085 D78 -2.37640 0.00000 0.00000 0.00092 0.00092 -2.37548 D79 1.78285 0.00000 0.00000 0.00098 0.00098 1.78383 D80 0.30180 0.00000 0.00000 -0.00084 -0.00084 0.30095 D81 2.37642 0.00000 0.00000 -0.00088 -0.00088 2.37553 D82 -1.78286 0.00000 0.00000 -0.00091 -0.00091 -1.78377 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001935 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-7.949244D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.483904 0.895230 0.076470 2 6 0 -4.160993 0.235650 -1.095175 3 6 0 -4.161611 2.968431 -1.092822 4 6 0 -4.484141 2.306665 0.077691 5 1 0 -4.950709 0.354813 0.896092 6 1 0 -4.951058 2.845499 0.898292 7 6 0 -5.985289 0.910827 -2.324128 8 1 0 -5.656942 0.257303 -3.120701 9 6 0 -5.985929 2.294226 -2.322727 10 1 0 -5.658177 2.949747 -3.117899 11 1 0 -4.299261 4.047392 -1.144404 12 1 0 -4.298151 -0.843278 -1.148671 13 6 0 -3.153809 2.381940 -2.059497 14 1 0 -3.325536 2.775407 -3.070442 15 1 0 -2.156599 2.743295 -1.772813 16 6 0 -3.153064 0.824280 -2.060424 17 1 0 -3.323619 0.431872 -3.071971 18 1 0 -2.155741 0.463545 -1.773347 19 8 0 -7.049143 0.457155 -1.547943 20 8 0 -7.050074 2.745286 -1.545480 21 6 0 -7.847732 1.600655 -1.278369 22 1 0 -8.145620 1.599367 -0.226150 23 1 0 -8.736876 1.601046 -1.933652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 C 2.401932 2.732782 0.000000 4 C 1.411435 2.401903 1.382772 0.000000 5 H 1.087078 2.145459 3.377788 2.167300 0.000000 6 H 2.167296 3.377784 2.145430 1.087079 2.490687 7 C 2.831478 2.300923 3.012582 3.157616 3.427729 8 H 3.464805 2.518152 3.701152 3.975557 4.079571 9 C 3.157438 3.012476 2.301164 2.831524 3.897922 10 H 3.975418 3.701256 2.518133 3.464636 4.831802 11 H 3.385372 3.814566 1.088928 2.134907 4.268857 12 H 2.134920 1.088926 3.814563 3.385364 2.458111 13 C 2.922637 2.559472 1.514628 2.518535 4.009189 14 H 3.844468 3.324159 2.155751 3.387156 4.922789 15 H 3.500220 3.281017 2.129120 3.005406 4.542571 16 C 2.518429 1.514633 2.559454 2.922459 3.491835 17 H 3.387277 2.155788 3.324665 3.844741 4.289392 18 H 3.004749 2.129058 3.280410 3.499268 3.866468 19 O 3.067749 2.931805 3.853762 3.555644 3.222919 20 O 3.555089 3.853290 2.932220 3.067749 4.010358 21 C 3.694395 3.935588 3.936080 3.694738 3.830555 22 H 3.741063 4.300254 4.300904 3.741526 3.607742 23 H 4.756736 4.848304 4.848689 4.757010 4.888313 6 7 8 9 10 6 H 0.000000 7 C 3.898279 0.000000 8 H 4.832115 1.081404 0.000000 9 C 3.427801 1.383400 2.212250 0.000000 10 H 4.079298 2.212299 2.692446 1.081400 0.000000 11 H 2.458046 3.751330 4.484843 2.703125 2.635557 12 H 4.268889 2.702779 2.635620 3.751124 4.484927 13 C 3.491920 3.201793 3.450494 2.845678 2.777495 14 H 4.289298 3.332855 3.432029 2.805049 2.339628 15 H 3.867073 4.280275 4.499929 3.894591 3.756718 16 C 4.009003 2.845791 2.777599 3.202291 3.451298 17 H 4.923123 2.805914 2.340351 3.334311 3.433944 18 H 4.541493 3.894722 3.757167 4.280602 4.500676 19 O 4.011261 1.392863 2.109914 2.259545 3.257693 20 O 3.223032 2.259491 3.257637 1.392829 2.109901 21 C 3.831215 2.244587 3.162017 2.244557 3.161972 22 H 3.608662 3.089115 4.046367 3.089131 4.046369 23 H 4.888863 2.863582 3.563808 2.863492 3.563680 11 12 13 14 15 11 H 0.000000 12 H 4.890671 0.000000 13 C 2.218825 3.541349 0.000000 14 H 2.505136 4.211183 1.098324 0.000000 15 H 2.585840 4.223661 1.098724 1.746793 0.000000 16 C 3.541371 2.218844 1.557660 2.203810 2.181349 17 H 4.211814 2.504956 2.203793 2.343536 2.896968 18 H 4.223056 2.586103 2.181344 2.897513 2.279751 19 O 4.540319 3.068957 4.374941 4.643010 5.404997 20 O 3.069742 4.539640 3.946785 4.024748 4.898754 21 C 4.312321 4.311514 4.822186 5.004181 5.825728 22 H 4.650859 4.649792 5.375105 5.718940 6.290399 23 H 5.128347 5.127688 5.638817 5.652788 6.680617 16 17 18 19 20 16 C 0.000000 17 H 1.098318 0.000000 18 H 1.098724 1.746816 0.000000 19 O 3.946752 4.025275 4.898595 0.000000 20 O 4.375171 4.644194 5.404884 2.288133 0.000000 21 C 4.822270 5.005064 5.825529 1.420566 1.420488 22 H 5.375029 5.719566 6.289878 2.062534 2.062518 23 H 5.639006 5.653856 6.680639 2.075018 2.074913 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104523 1.806972 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 0.813436 -0.705442 1.466881 2 6 0 1.102565 -1.366351 0.287189 3 6 0 1.103081 1.366431 0.286744 4 6 0 0.813785 0.705993 1.466654 5 1 0 0.369970 -1.244828 2.300031 6 1 0 0.370656 1.245858 2.299674 7 6 0 -0.755752 -0.691660 -0.889966 8 1 0 -0.450497 -1.346133 -1.694901 9 6 0 -0.755812 0.691739 -0.889972 10 1 0 -0.450601 1.346313 -1.694837 11 1 0 0.964438 2.445396 0.237995 12 1 0 0.963516 -2.445275 0.238735 13 6 0 2.082693 0.778533 -0.707657 14 1 0 1.882376 1.171042 -1.713702 15 1 0 3.087810 1.139762 -0.449884 16 6 0 2.082804 -0.779127 -0.707000 17 1 0 1.883335 -1.172494 -1.712871 18 1 0 3.087763 -1.139988 -0.448093 19 8 0 -1.797230 -1.144095 -0.083309 20 8 0 -1.797197 1.144037 -0.083177 21 6 0 -2.587365 0.000014 0.207738 22 1 0 -2.855142 -0.000078 1.268020 23 1 0 -3.494823 0.000110 -0.421938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533835 0.9990677 0.9274471 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 649.1461558211 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000013 0.000046 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586535 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000312 0.000000336 -0.000000713 2 6 0.000000939 0.000000093 -0.000001555 3 6 -0.000001142 -0.000000206 0.000000874 4 6 -0.000000015 0.000000309 -0.000001346 5 1 0.000001606 0.000000100 0.000000023 6 1 0.000001598 0.000000161 0.000000056 7 6 0.000000347 -0.000002849 -0.000002538 8 1 -0.000000408 -0.000000575 0.000000369 9 6 0.000000772 -0.000006105 -0.000002374 10 1 -0.000000876 -0.000001374 -0.000000462 11 1 -0.000000143 -0.000000106 -0.000000531 12 1 0.000000322 -0.000000179 0.000000683 13 6 -0.000000050 0.000000239 -0.000000999 14 1 0.000000011 0.000000378 -0.000000971 15 1 -0.000000554 -0.000000340 -0.000000574 16 6 -0.000000266 -0.000000562 -0.000001313 17 1 -0.000001868 0.000000356 -0.000000931 18 1 0.000000105 -0.000000273 -0.000002627 19 8 -0.000007577 0.000021999 0.000001559 20 8 0.000010982 0.000020458 0.000009014 21 6 -0.000002474 -0.000028174 0.000000558 22 1 -0.000001181 0.000003141 0.000002008 23 1 -0.000000436 -0.000006827 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028174 RMS 0.000005546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019304 RMS 0.000002550 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03863 0.00052 0.00211 0.00366 0.00487 Eigenvalues --- 0.01342 0.01438 0.01476 0.01602 0.02294 Eigenvalues --- 0.02439 0.02539 0.02785 0.03211 0.03457 Eigenvalues --- 0.03621 0.04076 0.04361 0.04660 0.05154 Eigenvalues --- 0.05195 0.05462 0.06870 0.07200 0.07490 Eigenvalues --- 0.07509 0.07956 0.08523 0.09161 0.09498 Eigenvalues --- 0.09793 0.10281 0.10659 0.11132 0.11804 Eigenvalues --- 0.11868 0.12694 0.14573 0.18617 0.18933 Eigenvalues --- 0.23351 0.25515 0.25874 0.25892 0.28658 Eigenvalues --- 0.29254 0.29886 0.30411 0.31510 0.31912 Eigenvalues --- 0.32002 0.32776 0.33988 0.35263 0.35276 Eigenvalues --- 0.35974 0.36067 0.37525 0.38792 0.39146 Eigenvalues --- 0.41569 0.41639 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56243 0.56103 0.17478 -0.17297 -0.15588 D67 R13 D3 D33 D46 1 0.15307 -0.12224 -0.11881 0.11691 -0.11304 RFO step: Lambda0=1.967974395D-12 Lambda=-1.52349656D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028612 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 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 4.34811 0.00000 0.00000 0.00033 0.00033 4.34844 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34857 0.00000 0.00000 -0.00032 -0.00032 4.34825 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63207 0.00001 0.00000 0.00006 0.00006 2.63212 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68448 -0.00002 0.00000 -0.00008 -0.00008 2.68441 R23 2.68433 0.00002 0.00000 0.00005 0.00005 2.68439 R24 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 A1 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A2 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69859 0.00000 0.00000 -0.00010 -0.00010 1.69849 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07696 A6 2.10599 0.00000 0.00000 0.00007 0.00007 2.10606 A7 1.73619 0.00000 0.00000 0.00008 0.00008 1.73626 A8 1.64406 0.00000 0.00000 -0.00012 -0.00012 1.64394 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A10 1.69844 0.00000 0.00000 0.00008 0.00008 1.69851 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10614 0.00000 0.00000 -0.00007 -0.00007 2.10608 A13 1.73632 0.00000 0.00000 -0.00008 -0.00008 1.73624 A14 1.64380 0.00000 0.00000 0.00012 0.00012 1.64392 A15 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A16 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A19 1.54616 0.00000 0.00000 -0.00012 -0.00012 1.54604 A20 1.86843 0.00000 0.00000 -0.00007 -0.00007 1.86836 A21 1.78478 0.00000 0.00000 0.00006 0.00006 1.78484 A22 2.22083 0.00000 0.00000 0.00007 0.00007 2.22090 A23 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A24 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A25 1.86833 0.00000 0.00000 0.00008 0.00008 1.86840 A26 1.54592 0.00000 0.00000 0.00010 0.00010 1.54603 A27 1.78499 0.00000 0.00000 -0.00013 -0.00013 1.78487 A28 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A29 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A30 2.03262 0.00000 0.00000 0.00001 0.00001 2.03264 A31 1.92271 0.00000 0.00000 0.00002 0.00002 1.92273 A32 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88598 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.83822 0.00000 0.00000 0.00002 0.00002 1.83824 A35 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92277 0.00000 0.00000 -0.00002 -0.00002 1.92275 A39 1.88593 0.00000 0.00000 0.00003 0.00003 1.88596 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A43 1.84724 0.00001 0.00000 -0.00004 -0.00004 1.84720 A44 1.84731 -0.00001 0.00000 -0.00010 -0.00010 1.84722 A45 1.87264 0.00000 0.00000 -0.00004 -0.00004 1.87260 A46 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A47 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A48 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91221 A49 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A50 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 D1 -1.15242 0.00000 0.00000 0.00008 0.00008 -1.15234 D2 -2.98729 0.00000 0.00000 0.00005 0.00005 -2.98724 D3 0.58107 0.00000 0.00000 -0.00011 -0.00011 0.58096 D4 1.73963 0.00000 0.00000 0.00008 0.00008 1.73971 D5 -0.09524 0.00000 0.00000 0.00005 0.00005 -0.09519 D6 -2.81006 0.00000 0.00000 -0.00011 -0.00011 -2.81017 D7 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00004 D8 2.89309 0.00000 0.00000 -0.00008 -0.00008 2.89301 D9 -2.89287 0.00000 0.00000 -0.00008 -0.00008 -2.89295 D10 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D11 -3.04015 0.00000 0.00000 0.00025 0.00025 -3.03990 D12 0.99623 0.00000 0.00000 0.00024 0.00024 0.99647 D13 -1.00176 0.00000 0.00000 0.00027 0.00027 -1.00149 D14 -0.92598 0.00000 0.00000 0.00024 0.00024 -0.92575 D15 3.11040 0.00000 0.00000 0.00023 0.00023 3.11063 D16 1.11241 0.00000 0.00000 0.00026 0.00026 1.11267 D17 1.11951 0.00000 0.00000 0.00022 0.00022 1.11973 D18 -1.12729 0.00000 0.00000 0.00021 0.00021 -1.12709 D19 -3.12529 0.00000 0.00000 0.00024 0.00024 -3.12505 D20 -0.55104 0.00000 0.00000 0.00048 0.00048 -0.55056 D21 -2.72600 0.00000 0.00000 0.00049 0.00049 -2.72552 D22 1.55750 0.00000 0.00000 0.00050 0.00050 1.55800 D23 1.21303 0.00000 0.00000 0.00030 0.00030 1.21333 D24 -0.96194 0.00000 0.00000 0.00031 0.00031 -0.96163 D25 -2.96162 0.00000 0.00000 0.00032 0.00032 -2.96130 D26 3.00493 0.00000 0.00000 0.00033 0.00033 3.00525 D27 0.82996 0.00000 0.00000 0.00033 0.00033 0.83030 D28 -1.16972 0.00000 0.00000 0.00035 0.00035 -1.16938 D29 1.15224 0.00000 0.00000 0.00009 0.00009 1.15234 D30 -1.73978 0.00000 0.00000 0.00009 0.00009 -1.73969 D31 2.98718 0.00000 0.00000 0.00005 0.00005 2.98723 D32 0.09516 0.00000 0.00000 0.00004 0.00004 0.09521 D33 -0.58088 0.00000 0.00000 -0.00008 -0.00008 -0.58097 D34 2.81028 0.00000 0.00000 -0.00009 -0.00009 2.81019 D35 -0.99677 0.00000 0.00000 0.00023 0.00023 -0.99654 D36 3.03962 0.00000 0.00000 0.00023 0.00023 3.03984 D37 1.00123 0.00000 0.00000 0.00020 0.00020 1.00143 D38 -3.11092 0.00000 0.00000 0.00023 0.00023 -3.11069 D39 0.92547 0.00000 0.00000 0.00022 0.00022 0.92569 D40 -1.11291 0.00000 0.00000 0.00019 0.00019 -1.11272 D41 1.12684 0.00000 0.00000 0.00020 0.00020 1.12704 D42 -1.11996 0.00000 0.00000 0.00019 0.00019 -1.11976 D43 3.12484 0.00000 0.00000 0.00017 0.00017 3.12501 D44 2.72488 0.00000 0.00000 0.00047 0.00047 2.72534 D45 -1.55865 0.00000 0.00000 0.00048 0.00048 -1.55817 D46 0.54994 0.00000 0.00000 0.00046 0.00046 0.55040 D47 0.96111 0.00000 0.00000 0.00032 0.00032 0.96142 D48 2.96077 0.00000 0.00000 0.00033 0.00033 2.96109 D49 -1.21383 0.00000 0.00000 0.00031 0.00031 -1.21352 D50 -0.83080 0.00000 0.00000 0.00034 0.00034 -0.83047 D51 1.16885 0.00000 0.00000 0.00035 0.00035 1.16920 D52 -3.00574 0.00000 0.00000 0.00033 0.00033 -3.00541 D53 0.00032 0.00000 0.00000 -0.00028 -0.00028 0.00004 D54 1.77297 0.00000 0.00000 -0.00010 -0.00010 1.77287 D55 -1.91778 0.00000 0.00000 -0.00017 -0.00017 -1.91795 D56 -1.77269 0.00000 0.00000 -0.00009 -0.00009 -1.77278 D57 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D58 2.59239 0.00000 0.00000 0.00003 0.00003 2.59242 D59 1.91825 0.00000 0.00000 -0.00026 -0.00026 1.91798 D60 -2.59229 0.00000 0.00000 -0.00008 -0.00008 -2.59237 D61 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D62 2.16025 0.00000 0.00000 0.00040 0.00040 2.16065 D63 -2.47206 0.00000 0.00000 0.00031 0.00031 -2.47175 D64 0.18671 0.00000 0.00000 0.00047 0.00047 0.18718 D65 -2.16046 0.00000 0.00000 -0.00024 -0.00024 -2.16070 D66 -0.18696 0.00000 0.00000 -0.00022 -0.00022 -0.18718 D67 2.47201 0.00000 0.00000 -0.00030 -0.00030 2.47171 D68 0.00072 0.00000 0.00000 -0.00061 -0.00061 0.00011 D69 2.16807 0.00000 0.00000 -0.00063 -0.00063 2.16744 D70 -2.09655 0.00000 0.00000 -0.00065 -0.00065 -2.09719 D71 -2.16657 0.00000 0.00000 -0.00063 -0.00063 -2.16720 D72 0.00079 0.00000 0.00000 -0.00066 -0.00066 0.00013 D73 2.01935 0.00000 0.00000 -0.00067 -0.00067 2.01868 D74 2.09809 0.00000 0.00000 -0.00065 -0.00065 2.09744 D75 -2.01774 0.00000 0.00000 -0.00067 -0.00067 -2.01842 D76 0.00082 0.00000 0.00000 -0.00069 -0.00069 0.00014 D77 -0.30085 0.00000 0.00000 -0.00061 -0.00061 -0.30146 D78 -2.37548 0.00000 0.00000 -0.00058 -0.00058 -2.37606 D79 1.78383 0.00000 0.00000 -0.00061 -0.00061 1.78322 D80 0.30095 0.00000 0.00000 0.00051 0.00051 0.30146 D81 2.37553 0.00000 0.00000 0.00052 0.00052 2.37606 D82 -1.78377 0.00000 0.00000 0.00055 0.00055 -1.78322 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-7.616489D-09 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) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3928 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5398 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1322 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7624 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3218 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0013 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6641 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4762 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1975 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9491 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3134 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0002 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6732 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4839 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1827 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9477 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5423 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1297 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5884 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0534 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2606 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2443 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4588 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9531 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0472 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5748 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2726 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2499 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9512 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4607 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1634 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0607 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8249 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3225 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9633 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1843 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8258 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1664 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0556 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9624 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1839 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3249 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8391 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8431 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2943 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5587 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8917 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5629 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8887 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5825 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0289 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1593 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2926 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6736 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4567 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0049 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0074 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7618 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7494 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1878 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0799 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3968 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0549 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2128 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7361 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1433 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.589 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0657 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5722 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1886 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2379 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5015 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.1149 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6884 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1697 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5533 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0203 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0187 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6818 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1528 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4523 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2822 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0173 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.111 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1572 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3665 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2424 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0258 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7649 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5629 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1689 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0404 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1239 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.3042 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5093 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0675 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6394 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5471 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6015 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9704 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2161 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0184 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5837 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8806 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5679 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0026 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5331 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.9074 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5273 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0084 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7732 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6385 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.6979 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7851 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.712 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6356 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0411 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.2213 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1233 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1351 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0451 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.7005 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.2116 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6082 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0472 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2376 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -136.1052 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 102.2061 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2432 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 136.1081 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -102.2024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.483904 0.895230 0.076470 2 6 0 -4.160993 0.235650 -1.095175 3 6 0 -4.161611 2.968431 -1.092822 4 6 0 -4.484141 2.306665 0.077691 5 1 0 -4.950709 0.354813 0.896092 6 1 0 -4.951058 2.845499 0.898292 7 6 0 -5.985289 0.910827 -2.324128 8 1 0 -5.656942 0.257303 -3.120701 9 6 0 -5.985929 2.294226 -2.322727 10 1 0 -5.658177 2.949747 -3.117899 11 1 0 -4.299261 4.047392 -1.144404 12 1 0 -4.298151 -0.843278 -1.148671 13 6 0 -3.153809 2.381940 -2.059497 14 1 0 -3.325536 2.775407 -3.070442 15 1 0 -2.156599 2.743295 -1.772813 16 6 0 -3.153064 0.824280 -2.060424 17 1 0 -3.323619 0.431872 -3.071971 18 1 0 -2.155741 0.463545 -1.773347 19 8 0 -7.049143 0.457155 -1.547943 20 8 0 -7.050074 2.745286 -1.545480 21 6 0 -7.847732 1.600655 -1.278369 22 1 0 -8.145620 1.599367 -0.226150 23 1 0 -8.736876 1.601046 -1.933652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 C 2.401932 2.732782 0.000000 4 C 1.411435 2.401903 1.382772 0.000000 5 H 1.087078 2.145459 3.377788 2.167300 0.000000 6 H 2.167296 3.377784 2.145430 1.087079 2.490687 7 C 2.831478 2.300923 3.012582 3.157616 3.427729 8 H 3.464805 2.518152 3.701152 3.975557 4.079571 9 C 3.157438 3.012476 2.301164 2.831524 3.897922 10 H 3.975418 3.701256 2.518133 3.464636 4.831802 11 H 3.385372 3.814566 1.088928 2.134907 4.268857 12 H 2.134920 1.088926 3.814563 3.385364 2.458111 13 C 2.922637 2.559472 1.514628 2.518535 4.009189 14 H 3.844468 3.324159 2.155751 3.387156 4.922789 15 H 3.500220 3.281017 2.129120 3.005406 4.542571 16 C 2.518429 1.514633 2.559454 2.922459 3.491835 17 H 3.387277 2.155788 3.324665 3.844741 4.289392 18 H 3.004749 2.129058 3.280410 3.499268 3.866468 19 O 3.067749 2.931805 3.853762 3.555644 3.222919 20 O 3.555089 3.853290 2.932220 3.067749 4.010358 21 C 3.694395 3.935588 3.936080 3.694738 3.830555 22 H 3.741063 4.300254 4.300904 3.741526 3.607742 23 H 4.756736 4.848304 4.848689 4.757010 4.888313 6 7 8 9 10 6 H 0.000000 7 C 3.898279 0.000000 8 H 4.832115 1.081404 0.000000 9 C 3.427801 1.383400 2.212250 0.000000 10 H 4.079298 2.212299 2.692446 1.081400 0.000000 11 H 2.458046 3.751330 4.484843 2.703125 2.635557 12 H 4.268889 2.702779 2.635620 3.751124 4.484927 13 C 3.491920 3.201793 3.450494 2.845678 2.777495 14 H 4.289298 3.332855 3.432029 2.805049 2.339628 15 H 3.867073 4.280275 4.499929 3.894591 3.756718 16 C 4.009003 2.845791 2.777599 3.202291 3.451298 17 H 4.923123 2.805914 2.340351 3.334311 3.433944 18 H 4.541493 3.894722 3.757167 4.280602 4.500676 19 O 4.011261 1.392863 2.109914 2.259545 3.257693 20 O 3.223032 2.259491 3.257637 1.392829 2.109901 21 C 3.831215 2.244587 3.162017 2.244557 3.161972 22 H 3.608662 3.089115 4.046367 3.089131 4.046369 23 H 4.888863 2.863582 3.563808 2.863492 3.563680 11 12 13 14 15 11 H 0.000000 12 H 4.890671 0.000000 13 C 2.218825 3.541349 0.000000 14 H 2.505136 4.211183 1.098324 0.000000 15 H 2.585840 4.223661 1.098724 1.746793 0.000000 16 C 3.541371 2.218844 1.557660 2.203810 2.181349 17 H 4.211814 2.504956 2.203793 2.343536 2.896968 18 H 4.223056 2.586103 2.181344 2.897513 2.279751 19 O 4.540319 3.068957 4.374941 4.643010 5.404997 20 O 3.069742 4.539640 3.946785 4.024748 4.898754 21 C 4.312321 4.311514 4.822186 5.004181 5.825728 22 H 4.650859 4.649792 5.375105 5.718940 6.290399 23 H 5.128347 5.127688 5.638817 5.652788 6.680617 16 17 18 19 20 16 C 0.000000 17 H 1.098318 0.000000 18 H 1.098724 1.746816 0.000000 19 O 3.946752 4.025275 4.898595 0.000000 20 O 4.375171 4.644194 5.404884 2.288133 0.000000 21 C 4.822270 5.005064 5.825529 1.420566 1.420488 22 H 5.375029 5.719566 6.289878 2.062534 2.062518 23 H 5.639006 5.653856 6.680639 2.075018 2.074913 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104523 1.806972 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 0.813436 -0.705442 1.466881 2 6 0 1.102565 -1.366351 0.287189 3 6 0 1.103081 1.366431 0.286744 4 6 0 0.813785 0.705993 1.466654 5 1 0 0.369970 -1.244828 2.300031 6 1 0 0.370656 1.245858 2.299674 7 6 0 -0.755752 -0.691660 -0.889966 8 1 0 -0.450497 -1.346133 -1.694901 9 6 0 -0.755812 0.691739 -0.889972 10 1 0 -0.450601 1.346313 -1.694837 11 1 0 0.964438 2.445396 0.237995 12 1 0 0.963516 -2.445275 0.238735 13 6 0 2.082693 0.778533 -0.707657 14 1 0 1.882376 1.171042 -1.713702 15 1 0 3.087810 1.139762 -0.449884 16 6 0 2.082804 -0.779127 -0.707000 17 1 0 1.883335 -1.172494 -1.712871 18 1 0 3.087763 -1.139988 -0.448093 19 8 0 -1.797230 -1.144095 -0.083309 20 8 0 -1.797197 1.144037 -0.083177 21 6 0 -2.587365 0.000014 0.207738 22 1 0 -2.855142 -0.000078 1.268020 23 1 0 -3.494823 0.000110 -0.421938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533835 0.9990677 0.9274471 ********************************************************************** 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12047 1.12965 1.14032 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20299 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31436 1.32931 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56379 1.58417 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67991 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85800 1.87092 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02325 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18129 2.18379 2.23782 Alpha virt. eigenvalues -- 2.26189 2.27815 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55046 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80344 2.88866 2.89671 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01194 4.12429 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863817 0.567533 -0.040451 0.513838 0.366956 -0.050073 2 C 0.567533 4.996781 -0.023076 -0.040456 -0.049078 0.005863 3 C -0.040451 -0.023076 4.996711 0.567584 0.005862 -0.049076 4 C 0.513838 -0.040456 0.567584 4.863701 -0.050070 0.366952 5 H 0.366956 -0.049078 0.005862 -0.050070 0.612037 -0.007056 6 H -0.050073 0.005863 -0.049076 0.366952 -0.007056 0.612044 7 C -0.014281 0.108691 -0.005100 -0.027131 0.000047 0.000247 8 H -0.000241 -0.025386 0.001566 0.001155 -0.000105 0.000012 9 C -0.027146 -0.005098 0.108678 -0.014270 0.000247 0.000047 10 H 0.001156 0.001566 -0.025383 -0.000243 0.000012 -0.000105 11 H 0.007059 0.000197 0.361726 -0.038390 -0.000146 -0.007912 12 H -0.038392 0.361729 0.000197 0.007059 -0.007910 -0.000146 13 C -0.030124 -0.035085 0.371252 -0.024796 -0.000116 0.005622 14 H 0.000900 0.001626 -0.037720 0.003487 0.000016 -0.000185 15 H 0.001824 0.002209 -0.034284 -0.005800 -0.000002 -0.000064 16 C -0.024796 0.371222 -0.035099 -0.030111 0.005621 -0.000116 17 H 0.003492 -0.037699 0.001632 0.000898 -0.000185 0.000016 18 H -0.005812 -0.034294 0.002202 0.001830 -0.000064 -0.000002 19 O 0.001624 -0.020453 -0.000062 0.002491 0.000455 -0.000013 20 O 0.002498 -0.000065 -0.020436 0.001626 -0.000013 0.000454 21 C 0.002094 0.001062 0.001061 0.002092 0.000109 0.000109 22 H -0.000027 0.000224 0.000223 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014281 -0.000241 -0.027146 0.001156 0.007059 -0.038392 2 C 0.108691 -0.025386 -0.005098 0.001566 0.000197 0.361729 3 C -0.005100 0.001566 0.108678 -0.025383 0.361726 0.000197 4 C -0.027131 0.001155 -0.014270 -0.000243 -0.038390 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007910 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007912 -0.000146 7 C 4.925795 0.363415 0.511394 -0.045549 0.000944 -0.008929 8 H 0.363415 0.566947 -0.045546 -0.000242 -0.000045 0.000006 9 C 0.511394 -0.045546 4.925765 0.363413 -0.008922 0.000945 10 H -0.045549 -0.000242 0.363413 0.566931 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008922 0.000008 0.610164 -0.000003 12 H -0.008929 0.000006 0.000945 -0.000045 -0.000003 0.610152 13 C -0.008676 0.000176 -0.016321 -0.002071 -0.053194 0.005215 14 H 0.000464 -0.000512 -0.005295 0.007919 -0.001208 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000545 -0.000109 16 C -0.016340 -0.002060 -0.008678 0.000178 0.005215 -0.053188 17 H -0.005283 0.007905 0.000463 -0.000510 -0.000165 -0.001215 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000540 19 O 0.232655 -0.034867 -0.040892 0.002095 -0.000014 0.000695 20 O -0.040895 0.002096 0.232667 -0.034864 0.000694 -0.000014 21 C -0.062508 0.005512 -0.062513 0.005512 -0.000074 -0.000074 22 H 0.005082 -0.000316 0.005086 -0.000316 0.000003 0.000003 23 H 0.005054 0.000720 0.005052 0.000720 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030124 0.000900 0.001824 -0.024796 0.003492 -0.005812 2 C -0.035085 0.001626 0.002209 0.371222 -0.037699 -0.034294 3 C 0.371252 -0.037720 -0.034284 -0.035099 0.001632 0.002202 4 C -0.024796 0.003487 -0.005800 -0.030111 0.000898 0.001830 5 H -0.000116 0.000016 -0.000002 0.005621 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016340 -0.005283 0.002106 8 H 0.000176 -0.000512 0.000014 -0.002060 0.007905 -0.000275 9 C -0.016321 -0.005295 0.002106 -0.008678 0.000463 0.000388 10 H -0.002071 0.007919 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053194 -0.001208 -0.000545 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053188 -0.001215 -0.000540 13 C 5.075089 0.356901 0.368638 0.329148 -0.028746 -0.035157 14 H 0.356901 0.625276 -0.043455 -0.028742 -0.011487 0.004714 15 H 0.368638 -0.043455 0.601480 -0.035153 0.004709 -0.010679 16 C 0.329148 -0.028742 -0.035153 5.075086 0.356920 0.368641 17 H -0.028746 -0.011487 0.004709 0.356920 0.625222 -0.043445 18 H -0.035157 0.004714 -0.010679 0.368641 -0.043445 0.601472 19 O 0.000171 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 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 19 20 21 22 23 1 C 0.001624 0.002498 0.002094 -0.000027 0.000173 2 C -0.020453 -0.000065 0.001062 0.000224 -0.000104 3 C -0.000062 -0.020436 0.001061 0.000223 -0.000104 4 C 0.002491 0.001626 0.002092 -0.000027 0.000173 5 H 0.000455 -0.000013 0.000109 0.000088 0.000002 6 H -0.000013 0.000454 0.000109 0.000088 0.000002 7 C 0.232655 -0.040895 -0.062508 0.005082 0.005054 8 H -0.034867 0.002096 0.005512 -0.000316 0.000720 9 C -0.040892 0.232667 -0.062513 0.005086 0.005052 10 H 0.002095 -0.034864 0.005512 -0.000316 0.000720 11 H -0.000014 0.000694 -0.000074 0.000003 0.000000 12 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 13 C 0.000171 0.000366 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000368 0.000172 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198895 -0.046003 0.265654 -0.034093 -0.050455 20 O -0.046003 8.198804 0.265681 -0.034092 -0.050464 21 C 0.265654 0.265681 4.653379 0.370045 0.344933 22 H -0.034093 -0.034092 0.370045 0.603126 -0.067661 23 H -0.050455 -0.050464 0.344933 -0.067661 0.685924 Mulliken charges: 1 1 C -0.101619 2 C -0.147911 3 C -0.147903 4 C -0.101592 5 H 0.123294 6 H 0.123293 7 C 0.078409 8 H 0.160069 9 C 0.078429 10 H 0.160079 11 H 0.124716 12 H 0.124729 13 C -0.278296 14 H 0.127338 15 H 0.149020 16 C -0.278292 17 H 0.127350 18 H 0.149032 19 O -0.478363 20 O -0.478323 21 C 0.207941 22 H 0.152570 23 H 0.126030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021675 2 C -0.023182 3 C -0.023187 4 C 0.021701 7 C 0.238478 9 C 0.238509 13 C -0.001938 16 C -0.001909 19 O -0.478363 20 O -0.478323 21 C 0.486541 Electronic spatial extent (au): = 1485.1532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0003 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5588 YY= -66.3033 ZZ= -62.1438 XY= -0.0006 XZ= -2.8254 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4432 YY= -2.3013 ZZ= 1.8582 XY= -0.0006 XZ= -2.8254 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7661 YYY= 0.0020 ZZZ= -0.9064 XYY= 4.0791 XXY= 0.0017 XXZ= 0.4508 XZZ= -11.0209 YZZ= 0.0007 YYZ= -2.8066 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8767 YYYY= -453.5221 ZZZZ= -374.8313 XXXY= -0.0042 XXXZ= -18.8535 YYYX= 0.0026 YYYZ= 0.0007 ZZZX= -10.3945 ZZZY= 0.0063 XXYY= -281.2176 XXZZ= -255.2264 YYZZ= -134.5023 XXYZ= -0.0057 YYXZ= -1.1876 ZZXY= -0.0003 N-N= 6.491461558211D+02 E-N=-2.463399945949D+03 KE= 4.958692814845D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RB3LYP|6-31G(d)|C9H12O2|WJB115|23-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-4.4839036685 ,0.8952303982,0.0764698493|C,-4.1609925342,0.2356498926,-1.0951747645| C,-4.1616114683,2.9684311184,-1.0928215238|C,-4.4841410956,2.306664605 1,0.0776905868|H,-4.950708653,0.3548131044,0.896092218|H,-4.9510579719 ,2.8454987865,0.8982917682|C,-5.9852886055,0.9108270425,-2.3241279738| H,-5.6569415667,0.2573029856,-3.1207013158|C,-5.9859289533,2.294225773 9,-2.3227269618|H,-5.6581774042,2.9497469455,-3.1178985056|H,-4.299260 9715,4.0473915552,-1.1444039112|H,-4.2981514826,-0.8432778706,-1.14867 06564|C,-3.1538093113,2.3819396831,-2.0594967325|H,-3.3255363808,2.775 4066443,-3.0704419546|H,-2.156598645,2.7432952218,-1.7728134692|C,-3.1 530635883,0.8242799638,-2.0604237118|H,-3.3236185489,0.4318715375,-3.0 719711105|H,-2.1557409102,0.4635449128,-1.7733470735|O,-7.0491432393,0 .4571549341,-1.5479429458|O,-7.050074406,2.7452861024,-1.545479943|C,- 7.8477323318,1.600655402,-1.278368828|H,-8.145619867,1.5993668092,-0.2 261500694|H,-8.736875656,1.6010456915,-1.9336519711||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.4905865|RMSD=6.179e-009|RMSF=5.546e-006|Dipo le=0.062387,0.0005728,-0.424746|Quadrupole=0.450027,-1.7109916,1.26096 47,0.0026442,-2.1271772,-0.0041369|PG=C01 [X(C9H12O2)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 34 minutes 28.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:26:45 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=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\endo_ts_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4839036685,0.8952303982,0.0764698493 C,0,-4.1609925342,0.2356498926,-1.0951747645 C,0,-4.1616114683,2.9684311184,-1.0928215238 C,0,-4.4841410956,2.3066646051,0.0776905868 H,0,-4.950708653,0.3548131044,0.896092218 H,0,-4.9510579719,2.8454987865,0.8982917682 C,0,-5.9852886055,0.9108270425,-2.3241279738 H,0,-5.6569415667,0.2573029856,-3.1207013158 C,0,-5.9859289533,2.2942257739,-2.3227269618 H,0,-5.6581774042,2.9497469455,-3.1178985056 H,0,-4.2992609715,4.0473915552,-1.1444039112 H,0,-4.2981514826,-0.8432778706,-1.1486706564 C,0,-3.1538093113,2.3819396831,-2.0594967325 H,0,-3.3255363808,2.7754066443,-3.0704419546 H,0,-2.156598645,2.7432952218,-1.7728134692 C,0,-3.1530635883,0.8242799638,-2.0604237118 H,0,-3.3236185489,0.4318715375,-3.0719711105 H,0,-2.1557409102,0.4635449128,-1.7733470735 O,0,-7.0491432393,0.4571549341,-1.5479429458 O,0,-7.050074406,2.7452861024,-1.545479943 C,0,-7.8477323318,1.600655402,-1.278368828 H,0,-8.145619867,1.5993668092,-0.2261500694 H,0,-8.736875656,1.6010456915,-1.9336519711 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) 2.3009 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3928 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5398 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1322 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7624 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3218 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0013 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6641 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4762 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1975 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9491 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3134 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0002 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6732 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4839 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1827 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9477 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5423 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7619 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1297 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5884 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0534 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2606 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2443 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4588 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9531 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0472 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5748 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2726 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2499 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9512 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4607 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1634 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0607 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8249 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3225 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9633 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1843 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8258 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1664 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0556 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9624 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1839 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3249 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8391 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8431 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2943 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5587 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8917 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5629 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8887 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5825 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0289 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1593 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2926 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6736 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4567 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0049 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0074 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7618 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7494 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1878 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0799 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3968 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0549 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2128 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7361 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1433 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.589 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0657 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5722 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1886 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2379 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5015 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.1149 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6884 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1697 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5533 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -67.0203 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0187 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6818 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1528 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4523 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2822 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0173 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.111 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1572 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3665 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2424 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0258 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7649 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5629 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1689 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0404 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1239 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.3042 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5093 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0675 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6394 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5471 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6015 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9704 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.2161 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0184 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5837 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8806 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5679 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0026 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5331 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9074 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5273 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0084 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.7732 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6385 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.6979 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.7851 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.712 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6356 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0411 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.2213 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1233 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1351 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0451 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.7005 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.2116 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6082 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0472 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2376 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -136.1052 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 102.2061 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2432 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 136.1081 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -102.2024 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 -4.483904 0.895230 0.076470 2 6 0 -4.160993 0.235650 -1.095175 3 6 0 -4.161611 2.968431 -1.092822 4 6 0 -4.484141 2.306665 0.077691 5 1 0 -4.950709 0.354813 0.896092 6 1 0 -4.951058 2.845499 0.898292 7 6 0 -5.985289 0.910827 -2.324128 8 1 0 -5.656942 0.257303 -3.120701 9 6 0 -5.985929 2.294226 -2.322727 10 1 0 -5.658177 2.949747 -3.117899 11 1 0 -4.299261 4.047392 -1.144404 12 1 0 -4.298151 -0.843278 -1.148671 13 6 0 -3.153809 2.381940 -2.059497 14 1 0 -3.325536 2.775407 -3.070442 15 1 0 -2.156599 2.743295 -1.772813 16 6 0 -3.153064 0.824280 -2.060424 17 1 0 -3.323619 0.431872 -3.071971 18 1 0 -2.155741 0.463545 -1.773347 19 8 0 -7.049143 0.457155 -1.547943 20 8 0 -7.050074 2.745286 -1.545480 21 6 0 -7.847732 1.600655 -1.278369 22 1 0 -8.145620 1.599367 -0.226150 23 1 0 -8.736876 1.601046 -1.933652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 C 2.401932 2.732782 0.000000 4 C 1.411435 2.401903 1.382772 0.000000 5 H 1.087078 2.145459 3.377788 2.167300 0.000000 6 H 2.167296 3.377784 2.145430 1.087079 2.490687 7 C 2.831478 2.300923 3.012582 3.157616 3.427729 8 H 3.464805 2.518152 3.701152 3.975557 4.079571 9 C 3.157438 3.012476 2.301164 2.831524 3.897922 10 H 3.975418 3.701256 2.518133 3.464636 4.831802 11 H 3.385372 3.814566 1.088928 2.134907 4.268857 12 H 2.134920 1.088926 3.814563 3.385364 2.458111 13 C 2.922637 2.559472 1.514628 2.518535 4.009189 14 H 3.844468 3.324159 2.155751 3.387156 4.922789 15 H 3.500220 3.281017 2.129120 3.005406 4.542571 16 C 2.518429 1.514633 2.559454 2.922459 3.491835 17 H 3.387277 2.155788 3.324665 3.844741 4.289392 18 H 3.004749 2.129058 3.280410 3.499268 3.866468 19 O 3.067749 2.931805 3.853762 3.555644 3.222919 20 O 3.555089 3.853290 2.932220 3.067749 4.010358 21 C 3.694395 3.935588 3.936080 3.694738 3.830555 22 H 3.741063 4.300254 4.300904 3.741526 3.607742 23 H 4.756736 4.848304 4.848689 4.757010 4.888313 6 7 8 9 10 6 H 0.000000 7 C 3.898279 0.000000 8 H 4.832115 1.081404 0.000000 9 C 3.427801 1.383400 2.212250 0.000000 10 H 4.079298 2.212299 2.692446 1.081400 0.000000 11 H 2.458046 3.751330 4.484843 2.703125 2.635557 12 H 4.268889 2.702779 2.635620 3.751124 4.484927 13 C 3.491920 3.201793 3.450494 2.845678 2.777495 14 H 4.289298 3.332855 3.432029 2.805049 2.339628 15 H 3.867073 4.280275 4.499929 3.894591 3.756718 16 C 4.009003 2.845791 2.777599 3.202291 3.451298 17 H 4.923123 2.805914 2.340351 3.334311 3.433944 18 H 4.541493 3.894722 3.757167 4.280602 4.500676 19 O 4.011261 1.392863 2.109914 2.259545 3.257693 20 O 3.223032 2.259491 3.257637 1.392829 2.109901 21 C 3.831215 2.244587 3.162017 2.244557 3.161972 22 H 3.608662 3.089115 4.046367 3.089131 4.046369 23 H 4.888863 2.863582 3.563808 2.863492 3.563680 11 12 13 14 15 11 H 0.000000 12 H 4.890671 0.000000 13 C 2.218825 3.541349 0.000000 14 H 2.505136 4.211183 1.098324 0.000000 15 H 2.585840 4.223661 1.098724 1.746793 0.000000 16 C 3.541371 2.218844 1.557660 2.203810 2.181349 17 H 4.211814 2.504956 2.203793 2.343536 2.896968 18 H 4.223056 2.586103 2.181344 2.897513 2.279751 19 O 4.540319 3.068957 4.374941 4.643010 5.404997 20 O 3.069742 4.539640 3.946785 4.024748 4.898754 21 C 4.312321 4.311514 4.822186 5.004181 5.825728 22 H 4.650859 4.649792 5.375105 5.718940 6.290399 23 H 5.128347 5.127688 5.638817 5.652788 6.680617 16 17 18 19 20 16 C 0.000000 17 H 1.098318 0.000000 18 H 1.098724 1.746816 0.000000 19 O 3.946752 4.025275 4.898595 0.000000 20 O 4.375171 4.644194 5.404884 2.288133 0.000000 21 C 4.822270 5.005064 5.825529 1.420566 1.420488 22 H 5.375029 5.719566 6.289878 2.062534 2.062518 23 H 5.639006 5.653856 6.680639 2.075018 2.074913 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104523 1.806972 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 0.813436 -0.705442 1.466881 2 6 0 1.102565 -1.366351 0.287189 3 6 0 1.103081 1.366431 0.286744 4 6 0 0.813785 0.705993 1.466654 5 1 0 0.369970 -1.244828 2.300031 6 1 0 0.370656 1.245858 2.299674 7 6 0 -0.755752 -0.691660 -0.889966 8 1 0 -0.450497 -1.346133 -1.694901 9 6 0 -0.755812 0.691739 -0.889972 10 1 0 -0.450601 1.346313 -1.694837 11 1 0 0.964438 2.445396 0.237995 12 1 0 0.963516 -2.445275 0.238735 13 6 0 2.082693 0.778533 -0.707657 14 1 0 1.882376 1.171042 -1.713702 15 1 0 3.087810 1.139762 -0.449884 16 6 0 2.082804 -0.779127 -0.707000 17 1 0 1.883335 -1.172494 -1.712871 18 1 0 3.087763 -1.139988 -0.448093 19 8 0 -1.797230 -1.144095 -0.083309 20 8 0 -1.797197 1.144037 -0.083177 21 6 0 -2.587365 0.000014 0.207738 22 1 0 -2.855142 -0.000078 1.268020 23 1 0 -3.494823 0.000110 -0.421938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533835 0.9990677 0.9274471 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 649.1461558211 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586535 A.U. after 1 cycles NFock= 1 Conv=0.55D-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 6.58D+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. 53 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= 6.84D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12047 1.12965 1.14032 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20299 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31436 1.32931 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56379 1.58417 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67992 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85800 1.87092 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02325 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18129 2.18379 2.23782 Alpha virt. eigenvalues -- 2.26189 2.27815 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55046 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80344 2.88866 2.89671 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01194 4.12429 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863816 0.567533 -0.040451 0.513838 0.366956 -0.050073 2 C 0.567533 4.996780 -0.023076 -0.040456 -0.049078 0.005863 3 C -0.040451 -0.023076 4.996711 0.567584 0.005862 -0.049076 4 C 0.513838 -0.040456 0.567584 4.863702 -0.050070 0.366952 5 H 0.366956 -0.049078 0.005862 -0.050070 0.612037 -0.007056 6 H -0.050073 0.005863 -0.049076 0.366952 -0.007056 0.612044 7 C -0.014281 0.108691 -0.005100 -0.027131 0.000047 0.000247 8 H -0.000241 -0.025386 0.001566 0.001155 -0.000105 0.000012 9 C -0.027146 -0.005098 0.108678 -0.014270 0.000247 0.000047 10 H 0.001156 0.001566 -0.025383 -0.000243 0.000012 -0.000105 11 H 0.007059 0.000197 0.361726 -0.038390 -0.000146 -0.007912 12 H -0.038392 0.361729 0.000197 0.007059 -0.007910 -0.000146 13 C -0.030124 -0.035085 0.371252 -0.024796 -0.000116 0.005622 14 H 0.000900 0.001626 -0.037720 0.003487 0.000016 -0.000185 15 H 0.001824 0.002209 -0.034284 -0.005800 -0.000002 -0.000064 16 C -0.024796 0.371222 -0.035099 -0.030111 0.005621 -0.000116 17 H 0.003492 -0.037699 0.001632 0.000898 -0.000185 0.000016 18 H -0.005812 -0.034294 0.002202 0.001830 -0.000064 -0.000002 19 O 0.001624 -0.020453 -0.000062 0.002491 0.000455 -0.000013 20 O 0.002498 -0.000065 -0.020436 0.001626 -0.000013 0.000454 21 C 0.002094 0.001062 0.001061 0.002092 0.000109 0.000109 22 H -0.000027 0.000224 0.000223 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014281 -0.000241 -0.027146 0.001156 0.007059 -0.038392 2 C 0.108691 -0.025386 -0.005098 0.001566 0.000197 0.361729 3 C -0.005100 0.001566 0.108678 -0.025383 0.361726 0.000197 4 C -0.027131 0.001155 -0.014270 -0.000243 -0.038390 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007910 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007912 -0.000146 7 C 4.925793 0.363415 0.511394 -0.045549 0.000944 -0.008929 8 H 0.363415 0.566947 -0.045546 -0.000242 -0.000045 0.000006 9 C 0.511394 -0.045546 4.925767 0.363413 -0.008922 0.000945 10 H -0.045549 -0.000242 0.363413 0.566931 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008922 0.000008 0.610164 -0.000003 12 H -0.008929 0.000006 0.000945 -0.000045 -0.000003 0.610152 13 C -0.008676 0.000176 -0.016321 -0.002071 -0.053194 0.005215 14 H 0.000464 -0.000512 -0.005295 0.007919 -0.001208 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000545 -0.000109 16 C -0.016340 -0.002060 -0.008678 0.000178 0.005215 -0.053188 17 H -0.005283 0.007905 0.000463 -0.000510 -0.000165 -0.001215 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000540 19 O 0.232655 -0.034867 -0.040892 0.002095 -0.000014 0.000695 20 O -0.040895 0.002096 0.232667 -0.034864 0.000694 -0.000014 21 C -0.062508 0.005512 -0.062513 0.005512 -0.000074 -0.000074 22 H 0.005082 -0.000316 0.005086 -0.000316 0.000003 0.000003 23 H 0.005054 0.000720 0.005052 0.000720 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030124 0.000900 0.001824 -0.024796 0.003492 -0.005812 2 C -0.035085 0.001626 0.002209 0.371222 -0.037699 -0.034294 3 C 0.371252 -0.037720 -0.034284 -0.035099 0.001632 0.002202 4 C -0.024796 0.003487 -0.005800 -0.030111 0.000898 0.001830 5 H -0.000116 0.000016 -0.000002 0.005621 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016340 -0.005283 0.002106 8 H 0.000176 -0.000512 0.000014 -0.002060 0.007905 -0.000275 9 C -0.016321 -0.005295 0.002106 -0.008678 0.000463 0.000388 10 H -0.002071 0.007919 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053194 -0.001208 -0.000545 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053188 -0.001215 -0.000540 13 C 5.075089 0.356901 0.368638 0.329148 -0.028746 -0.035157 14 H 0.356901 0.625276 -0.043455 -0.028742 -0.011487 0.004714 15 H 0.368638 -0.043455 0.601480 -0.035153 0.004709 -0.010679 16 C 0.329148 -0.028742 -0.035153 5.075086 0.356920 0.368641 17 H -0.028746 -0.011487 0.004709 0.356920 0.625222 -0.043445 18 H -0.035157 0.004714 -0.010679 0.368641 -0.043445 0.601472 19 O 0.000171 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 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 19 20 21 22 23 1 C 0.001624 0.002498 0.002094 -0.000027 0.000173 2 C -0.020453 -0.000065 0.001062 0.000224 -0.000104 3 C -0.000062 -0.020436 0.001061 0.000223 -0.000104 4 C 0.002491 0.001626 0.002092 -0.000027 0.000173 5 H 0.000455 -0.000013 0.000109 0.000088 0.000002 6 H -0.000013 0.000454 0.000109 0.000088 0.000002 7 C 0.232655 -0.040895 -0.062508 0.005082 0.005054 8 H -0.034867 0.002096 0.005512 -0.000316 0.000720 9 C -0.040892 0.232667 -0.062513 0.005086 0.005052 10 H 0.002095 -0.034864 0.005512 -0.000316 0.000720 11 H -0.000014 0.000694 -0.000074 0.000003 0.000000 12 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 13 C 0.000171 0.000366 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000368 0.000172 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198895 -0.046003 0.265654 -0.034093 -0.050455 20 O -0.046003 8.198804 0.265681 -0.034092 -0.050464 21 C 0.265654 0.265681 4.653379 0.370045 0.344933 22 H -0.034093 -0.034092 0.370045 0.603126 -0.067661 23 H -0.050455 -0.050464 0.344933 -0.067661 0.685924 Mulliken charges: 1 1 C -0.101619 2 C -0.147910 3 C -0.147903 4 C -0.101593 5 H 0.123294 6 H 0.123293 7 C 0.078411 8 H 0.160069 9 C 0.078428 10 H 0.160079 11 H 0.124716 12 H 0.124729 13 C -0.278296 14 H 0.127338 15 H 0.149020 16 C -0.278292 17 H 0.127350 18 H 0.149032 19 O -0.478363 20 O -0.478324 21 C 0.207940 22 H 0.152570 23 H 0.126030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021675 2 C -0.023182 3 C -0.023187 4 C 0.021700 7 C 0.238480 9 C 0.238507 13 C -0.001938 16 C -0.001909 19 O -0.478363 20 O -0.478324 21 C 0.486540 APT charges: 1 1 C -0.068144 2 C 0.096417 3 C 0.096338 4 C -0.067984 5 H 0.007983 6 H 0.007981 7 C 0.311555 8 H 0.010297 9 C 0.311611 10 H 0.010282 11 H -0.023361 12 H -0.023339 13 C 0.094288 14 H -0.045921 15 H -0.051914 16 C 0.094283 17 H -0.045908 18 H -0.051925 19 O -0.647111 20 O -0.647193 21 C 0.812928 22 H -0.052775 23 H -0.128386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060161 2 C 0.073078 3 C 0.072977 4 C -0.060004 7 C 0.321852 9 C 0.321893 13 C -0.003547 16 C -0.003551 19 O -0.647111 20 O -0.647193 21 C 0.631767 Electronic spatial extent (au): = 1485.1532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0003 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5588 YY= -66.3033 ZZ= -62.1438 XY= -0.0006 XZ= -2.8254 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4432 YY= -2.3013 ZZ= 1.8582 XY= -0.0006 XZ= -2.8254 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7661 YYY= 0.0020 ZZZ= -0.9065 XYY= 4.0791 XXY= 0.0017 XXZ= 0.4508 XZZ= -11.0209 YZZ= 0.0007 YYZ= -2.8066 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8767 YYYY= -453.5221 ZZZZ= -374.8314 XXXY= -0.0042 XXXZ= -18.8535 YYYX= 0.0026 YYYZ= 0.0007 ZZZX= -10.3945 ZZZY= 0.0063 XXYY= -281.2176 XXZZ= -255.2264 YYZZ= -134.5024 XXYZ= -0.0057 YYXZ= -1.1876 ZZXY= -0.0003 N-N= 6.491461558211D+02 E-N=-2.463399941959D+03 KE= 4.958692803043D+02 Exact polarizability: 113.354 0.002 96.188 1.769 -0.002 95.221 Approx polarizability: 162.476 0.006 176.003 16.890 -0.007 166.127 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 --- -520.9331 -6.3494 -4.7337 -4.5912 -0.0003 0.0004 Low frequencies --- 0.0008 65.8706 110.9259 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1862502 6.7614629 5.4698123 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 -- -520.9331 65.8602 110.9252 Red. masses -- 7.0578 3.4204 2.2860 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5120 0.3406 1.2917 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 -0.03 7 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 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 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8476 162.6260 167.5260 Red. masses -- 4.4019 2.6031 4.6638 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0363 1.0791 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 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 9 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 -0.20 0.18 -0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 16 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 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 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.25 7 8 9 A A A Frequencies -- 232.5655 264.5635 391.1329 Red. masses -- 4.1732 4.1079 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7800 3.5631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -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 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 8 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 10 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.29 0.18 -0.01 0.28 0.05 -0.02 -0.30 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 0.12 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5178 549.2884 582.5679 Red. masses -- 3.2834 5.4810 3.8355 Frc consts -- 0.5383 0.9743 0.7669 IR Inten -- 3.0237 0.0082 1.1359 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 0.03 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 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 8 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 9 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 10 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 11 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 16 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 17 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 18 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 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 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3787 700.9947 744.6307 Red. masses -- 5.4916 1.1696 6.5818 Frc consts -- 1.1546 0.3386 2.1502 IR Inten -- 2.4060 19.8434 1.5293 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 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 8 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 9 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 10 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 13 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 18 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 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 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 16 17 18 A A A Frequencies -- 781.2011 817.5854 818.3706 Red. masses -- 1.1467 1.6020 1.5542 Frc consts -- 0.4123 0.6309 0.6133 IR Inten -- 15.4400 1.0065 26.5769 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 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 8 1 0.38 -0.18 0.33 0.00 -0.02 -0.04 0.40 -0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 10 1 0.38 0.18 0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 11 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 12 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 16 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 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 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 837.6000 849.3885 866.8582 Red. masses -- 1.9909 1.6200 3.8483 Frc consts -- 0.8229 0.6886 1.7038 IR Inten -- 0.6365 1.7942 11.9653 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 0.04 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.18 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 8 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 10 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 11 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 12 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8623 961.4522 961.7344 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7052 0.9598 IR Inten -- 0.6564 0.1791 0.7975 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 0.13 -0.04 -0.03 5 1 -0.10 -0.23 -0.24 -0.32 0.10 -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 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 8 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 0.04 -0.01 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 10 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 0.00 0.01 11 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.05 0.11 0.12 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.04 0.11 -0.10 13 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 16 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 0.07 -0.04 -0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 18 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.08 -0.11 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 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.1176 1008.1342 1016.8883 Red. masses -- 3.5434 1.7772 5.8220 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0149 6.3581 2.3082 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 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 9 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 10 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 12 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 18 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 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 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 23 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9476 1051.8559 1072.3527 Red. masses -- 2.8537 2.0157 1.8901 Frc consts -- 1.7663 1.3140 1.2806 IR Inten -- 4.6115 5.3945 82.5477 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 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 12 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 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 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.12 31 32 33 A A A Frequencies -- 1080.2481 1111.3745 1163.9535 Red. masses -- 3.0200 1.7462 1.5056 Frc consts -- 2.0763 1.2708 1.2018 IR Inten -- 1.4117 4.7888 9.4206 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 0.00 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 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 8 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 9 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 10 1 0.60 0.08 0.08 -0.05 0.08 0.02 -0.07 0.13 0.07 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 12 1 0.01 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 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 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6630 1191.3237 1198.8878 Red. masses -- 1.1782 1.1627 1.9805 Frc consts -- 0.9791 0.9723 1.6772 IR Inten -- 64.9737 0.0076 236.0992 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 -0.12 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.12 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 11 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 12 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 13 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 16 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 18 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 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 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.5374 1233.9263 1290.5951 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3198 4.8058 3.6963 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 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 9 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 10 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 11 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.03 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.01 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 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 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1305.0189 1324.0162 1370.2914 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5264 9.8643 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 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 9 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 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 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1391 1459.6636 1461.2646 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8408 1.6902 3.5774 IR Inten -- 2.7882 5.4407 58.7821 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 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 8 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 9 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 10 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 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 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5642 1518.1608 1539.0075 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7098 0.8048 9.8864 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 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 11 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 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 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1568.9786 1573.4925 1613.1382 Red. masses -- 2.7049 1.2323 3.8024 Frc consts -- 3.9232 1.7976 5.8297 IR Inten -- 18.6213 1.2319 1.7831 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 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 9 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 10 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 16 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 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 -0.38 0.00 -0.12 -0.67 0.00 -0.19 0.00 0.00 0.00 23 1 -0.23 0.00 0.35 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7609 3016.4987 3032.3252 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7453 IR Inten -- 203.7048 36.2159 76.4184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.44 15 1 -0.01 0.00 0.00 0.53 0.18 0.15 0.48 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 0.01 0.09 0.13 0.36 -0.10 -0.15 -0.40 18 1 -0.01 0.00 0.00 -0.53 0.18 -0.15 0.50 -0.17 0.15 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 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4168 3058.2819 3111.4056 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9807 6.0807 6.2501 IR Inten -- 3.8085 54.7758 40.9802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.20 0.52 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.38 0.14 0.09 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.21 -0.55 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.34 0.12 -0.08 0.42 -0.15 0.10 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 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3517 3163.3304 3182.7975 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9974 2.4079 29.6955 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 0.09 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.10 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.63 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 -- 3198.6295 3240.2451 3259.6265 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7380 6.9028 IR Inten -- 25.2858 0.3583 8.2266 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 11 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 923.905211806.425371945.92364 X 0.99964 -0.00001 -0.02685 Y 0.00001 1.00000 -0.00002 Z 0.02685 0.00002 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): 1.95338 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507884.7 (Joules/Mol) 121.38735 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.60 189.70 233.98 241.03 (Kelvin) 334.61 380.65 562.75 758.98 790.30 838.18 859.49 1008.57 1071.36 1123.97 1176.32 1177.45 1205.12 1222.08 1247.21 1332.11 1383.31 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.87 1554.23 1599.02 1674.67 1708.78 1714.05 1724.93 1744.57 1775.34 1856.88 1877.63 1904.96 1971.54 2021.68 2100.13 2102.43 2134.52 2184.29 2214.29 2257.41 2263.90 2320.94 4268.50 4340.06 4362.83 4364.40 4400.18 4476.61 4547.04 4551.32 4579.33 4602.11 4661.98 4689.87 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158435 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= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.638 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 25.106 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.253 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 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 0.133408D-72 -72.874819 -167.800472 Total V=0 0.126655D+17 16.102623 37.077659 Vib (Bot) 0.280523D-86 -86.552031 -199.293417 Vib (Bot) 1 0.313323D+01 0.495992 1.142064 Vib (Bot) 2 0.184603D+01 0.266239 0.613038 Vib (Bot) 3 0.154550D+01 0.189069 0.435347 Vib (Bot) 4 0.124212D+01 0.094164 0.216820 Vib (Bot) 5 0.120392D+01 0.080597 0.185582 Vib (Bot) 6 0.845939D+00 -0.072661 -0.167308 Vib (Bot) 7 0.732500D+00 -0.135193 -0.311292 Vib (Bot) 8 0.458630D+00 -0.338537 -0.779511 Vib (Bot) 9 0.303873D+00 -0.517308 -1.191145 Vib (Bot) 10 0.285897D+00 -0.543791 -1.252125 Vib (Bot) 11 0.260897D+00 -0.583531 -1.343631 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.266324D+03 2.425410 5.584714 Vib (V=0) 1 0.367287D+01 0.565006 1.300975 Vib (V=0) 2 0.241254D+01 0.382475 0.880682 Vib (V=0) 3 0.212437D+01 0.327229 0.753474 Vib (V=0) 4 0.183898D+01 0.264577 0.609210 Vib (V=0) 5 0.180362D+01 0.256145 0.589795 Vib (V=0) 6 0.148266D+01 0.171040 0.393835 Vib (V=0) 7 0.138688D+01 0.142039 0.327056 Vib (V=0) 8 0.117848D+01 0.071324 0.164230 Vib (V=0) 9 0.108510D+01 0.035469 0.081670 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 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 0.645109D+06 5.809633 13.377174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000319 0.000000264 -0.000000847 2 6 0.000000901 0.000000132 -0.000001495 3 6 -0.000001103 -0.000000199 0.000000801 4 6 0.000000013 0.000000232 -0.000001270 5 1 0.000001605 0.000000121 0.000000024 6 1 0.000001577 0.000000198 0.000000092 7 6 0.000000242 -0.000002955 -0.000002504 8 1 -0.000000427 -0.000000500 0.000000439 9 6 0.000000878 -0.000006281 -0.000002421 10 1 -0.000000879 -0.000001325 -0.000000498 11 1 -0.000000152 -0.000000058 -0.000000527 12 1 0.000000332 -0.000000131 0.000000685 13 6 -0.000000045 0.000000222 -0.000001005 14 1 0.000000006 0.000000387 -0.000000972 15 1 -0.000000549 -0.000000329 -0.000000569 16 6 -0.000000313 -0.000000607 -0.000001293 17 1 -0.000001853 0.000000372 -0.000000916 18 1 0.000000107 -0.000000261 -0.000002633 19 8 -0.000007426 0.000022074 0.000001460 20 8 0.000010875 0.000020552 0.000009081 21 6 -0.000002474 -0.000028269 0.000000538 22 1 -0.000001187 0.000003162 0.000002032 23 1 -0.000000445 -0.000006802 0.000001797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028269 RMS 0.000005560 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019315 RMS 0.000002554 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 0.00207 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 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13269 0.14273 0.18201 0.19475 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32978 0.33212 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40586 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56950 0.56939 -0.17309 0.17304 0.15253 D63 D3 D33 D46 D20 1 -0.15252 -0.12041 0.12038 -0.11463 0.11463 Angle between quadratic step and forces= 81.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031247 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34811 0.00000 0.00000 0.00021 0.00021 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34857 0.00000 0.00000 -0.00025 -0.00025 4.34832 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63207 0.00001 0.00000 0.00006 0.00006 2.63212 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68448 -0.00002 0.00000 -0.00008 -0.00008 2.68440 R23 2.68433 0.00002 0.00000 0.00006 0.00006 2.68440 R24 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 A1 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A2 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69859 0.00000 0.00000 -0.00010 -0.00010 1.69849 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10599 0.00000 0.00000 0.00008 0.00008 2.10607 A7 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A8 1.64406 0.00000 0.00000 -0.00012 -0.00012 1.64394 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69844 0.00000 0.00000 0.00005 0.00005 1.69849 A11 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A12 2.10614 0.00000 0.00000 -0.00007 -0.00007 2.10607 A13 1.73632 0.00000 0.00000 -0.00006 -0.00006 1.73626 A14 1.64380 0.00000 0.00000 0.00014 0.00014 1.64394 A15 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A16 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A19 1.54616 0.00000 0.00000 -0.00011 -0.00011 1.54605 A20 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A21 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A22 2.22083 0.00000 0.00000 0.00005 0.00005 2.22089 A23 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A24 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A25 1.86833 0.00000 0.00000 0.00006 0.00006 1.86838 A26 1.54592 0.00000 0.00000 0.00013 0.00013 1.54605 A27 1.78499 0.00000 0.00000 -0.00016 -0.00016 1.78483 A28 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A29 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A30 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A31 1.92271 0.00000 0.00000 0.00002 0.00002 1.92274 A32 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.83822 0.00000 0.00000 0.00002 0.00002 1.83825 A35 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A39 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A43 1.84724 0.00001 0.00000 -0.00003 -0.00003 1.84721 A44 1.84731 -0.00001 0.00000 -0.00010 -0.00010 1.84721 A45 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87260 A46 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A47 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A48 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A49 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A50 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 D1 -1.15242 0.00000 0.00000 0.00008 0.00008 -1.15234 D2 -2.98729 0.00000 0.00000 0.00005 0.00005 -2.98724 D3 0.58107 0.00000 0.00000 -0.00011 -0.00011 0.58096 D4 1.73963 0.00000 0.00000 0.00006 0.00006 1.73970 D5 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D6 -2.81006 0.00000 0.00000 -0.00012 -0.00012 -2.81018 D7 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D8 2.89309 0.00000 0.00000 -0.00010 -0.00010 2.89298 D9 -2.89287 0.00000 0.00000 -0.00011 -0.00011 -2.89298 D10 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D11 -3.04015 0.00000 0.00000 0.00028 0.00028 -3.03987 D12 0.99623 0.00000 0.00000 0.00028 0.00028 0.99651 D13 -1.00176 0.00000 0.00000 0.00032 0.00032 -1.00145 D14 -0.92598 0.00000 0.00000 0.00026 0.00026 -0.92572 D15 3.11040 0.00000 0.00000 0.00026 0.00026 3.11066 D16 1.11241 0.00000 0.00000 0.00029 0.00029 1.11270 D17 1.11951 0.00000 0.00000 0.00024 0.00024 1.11975 D18 -1.12729 0.00000 0.00000 0.00023 0.00023 -1.12706 D19 -3.12529 0.00000 0.00000 0.00027 0.00027 -3.12502 D20 -0.55104 0.00000 0.00000 0.00056 0.00056 -0.55048 D21 -2.72600 0.00000 0.00000 0.00058 0.00058 -2.72542 D22 1.55750 0.00000 0.00000 0.00059 0.00059 1.55809 D23 1.21303 0.00000 0.00000 0.00039 0.00039 1.21342 D24 -0.96194 0.00000 0.00000 0.00041 0.00041 -0.96153 D25 -2.96162 0.00000 0.00000 0.00042 0.00042 -2.96120 D26 3.00493 0.00000 0.00000 0.00041 0.00041 3.00534 D27 0.82996 0.00000 0.00000 0.00043 0.00043 0.83039 D28 -1.16972 0.00000 0.00000 0.00044 0.00044 -1.16928 D29 1.15224 0.00000 0.00000 0.00010 0.00010 1.15234 D30 -1.73978 0.00000 0.00000 0.00008 0.00008 -1.73970 D31 2.98718 0.00000 0.00000 0.00006 0.00006 2.98724 D32 0.09516 0.00000 0.00000 0.00004 0.00004 0.09520 D33 -0.58088 0.00000 0.00000 -0.00008 -0.00008 -0.58096 D34 2.81028 0.00000 0.00000 -0.00010 -0.00010 2.81018 D35 -0.99677 0.00000 0.00000 0.00026 0.00026 -0.99651 D36 3.03962 0.00000 0.00000 0.00025 0.00025 3.03987 D37 1.00123 0.00000 0.00000 0.00021 0.00021 1.00145 D38 -3.11092 0.00000 0.00000 0.00026 0.00026 -3.11066 D39 0.92547 0.00000 0.00000 0.00025 0.00025 0.92572 D40 -1.11291 0.00000 0.00000 0.00021 0.00021 -1.11270 D41 1.12684 0.00000 0.00000 0.00022 0.00022 1.12706 D42 -1.11996 0.00000 0.00000 0.00021 0.00021 -1.11975 D43 3.12484 0.00000 0.00000 0.00017 0.00017 3.12502 D44 2.72488 0.00000 0.00000 0.00055 0.00055 2.72543 D45 -1.55865 0.00000 0.00000 0.00056 0.00056 -1.55809 D46 0.54994 0.00000 0.00000 0.00054 0.00054 0.55048 D47 0.96111 0.00000 0.00000 0.00042 0.00042 0.96153 D48 2.96077 0.00000 0.00000 0.00043 0.00043 2.96120 D49 -1.21383 0.00000 0.00000 0.00040 0.00040 -1.21342 D50 -0.83080 0.00000 0.00000 0.00041 0.00041 -0.83039 D51 1.16885 0.00000 0.00000 0.00043 0.00043 1.16928 D52 -3.00574 0.00000 0.00000 0.00040 0.00040 -3.00534 D53 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D54 1.77297 0.00000 0.00000 -0.00012 -0.00012 1.77285 D55 -1.91778 0.00000 0.00000 -0.00016 -0.00016 -1.91794 D56 -1.77269 0.00000 0.00000 -0.00015 -0.00015 -1.77285 D57 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D58 2.59239 0.00000 0.00000 0.00000 0.00000 2.59240 D59 1.91825 0.00000 0.00000 -0.00031 -0.00031 1.91794 D60 -2.59229 0.00000 0.00000 -0.00010 -0.00010 -2.59239 D61 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D62 2.16025 0.00000 0.00000 0.00040 0.00040 2.16065 D63 -2.47206 0.00000 0.00000 0.00032 0.00032 -2.47174 D64 0.18671 0.00000 0.00000 0.00046 0.00046 0.18717 D65 -2.16046 0.00000 0.00000 -0.00020 -0.00020 -2.16065 D66 -0.18696 0.00000 0.00000 -0.00021 -0.00021 -0.18717 D67 2.47201 0.00000 0.00000 -0.00027 -0.00027 2.47174 D68 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 D69 2.16807 0.00000 0.00000 -0.00075 -0.00075 2.16732 D70 -2.09655 0.00000 0.00000 -0.00077 -0.00077 -2.09732 D71 -2.16657 0.00000 0.00000 -0.00075 -0.00075 -2.16732 D72 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D73 2.01935 0.00000 0.00000 -0.00081 -0.00081 2.01855 D74 2.09809 0.00000 0.00000 -0.00077 -0.00077 2.09732 D75 -2.01774 0.00000 0.00000 -0.00081 -0.00081 -2.01855 D76 0.00082 0.00000 0.00000 -0.00083 -0.00083 0.00000 D77 -0.30085 0.00000 0.00000 -0.00059 -0.00059 -0.30144 D78 -2.37548 0.00000 0.00000 -0.00055 -0.00055 -2.37604 D79 1.78383 0.00000 0.00000 -0.00059 -0.00059 1.78325 D80 0.30095 0.00000 0.00000 0.00049 0.00049 0.30144 D81 2.37553 0.00000 0.00000 0.00050 0.00050 2.37604 D82 -1.78377 0.00000 0.00000 0.00052 0.00052 -1.78325 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-8.412834D-09 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) 2.3009 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3928 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5398 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1322 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7624 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3218 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0013 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6641 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4762 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1975 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9491 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3134 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0002 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6732 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4839 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1827 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9477 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5423 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7619 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1297 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5884 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0534 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2606 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2443 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4588 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9531 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0472 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5748 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2726 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2499 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9512 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4607 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1634 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0607 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8249 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3225 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9633 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1843 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8258 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1664 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0556 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9624 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1839 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3249 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8391 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8431 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2943 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5587 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8917 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5629 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8887 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5825 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0289 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1593 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2926 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6736 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4567 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0049 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0074 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7618 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7494 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1878 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0799 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3968 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0549 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2128 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7361 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1433 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.589 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0657 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5722 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1886 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2379 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5015 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.1149 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6884 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1697 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5533 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -67.0203 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0187 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6818 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1528 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4523 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2822 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0173 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.111 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1572 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3665 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2424 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0258 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7649 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5629 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1689 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0404 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1239 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.3042 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5093 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0675 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6394 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5471 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6015 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9704 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.2161 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0184 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5837 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8806 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5679 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0026 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5331 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.9074 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5273 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0084 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7732 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6385 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.6979 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7851 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.712 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6356 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0411 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.2213 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1233 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1351 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0451 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.7005 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.2116 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6082 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0472 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2376 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -136.1052 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 102.2061 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2432 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 136.1081 -DE/DX = 0.0 ! ! 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CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 9 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:36:33 2018.