Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5528. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\exo.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.80468 2.18143 0.62417 C 0.80757 1.3609 -0.67862 C 0.62087 1.42725 1.72268 C 0.50705 -0.06328 1.44387 C -1.38878 0.16678 -0.90281 C -1.65364 -0.72866 0.35355 C 1.82074 -0.47596 0.73923 C 2.03185 0.39042 -0.52251 C -1.52872 -0.84959 -2.06097 C -1.84276 -2.1376 -0.1847 O -1.2875 -2.14621 -1.50419 O -2.35979 -3.067 0.38815 O -1.75605 -0.59091 -3.21884 H 0.90538 3.27619 0.66108 H 0.96296 1.98877 -1.58439 H 0.55828 1.85208 2.7354 H 0.35832 -0.68344 2.35604 H -2.14354 0.97273 -1.04264 H -2.53493 -0.44171 0.96979 H 2.67579 -0.32771 1.43614 H 1.75877 -1.54721 0.44368 H 2.98773 0.95275 -0.42848 H 2.07045 -0.2684 -1.41874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3451 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.51 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5701 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.113 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5207 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1 calculate D2E/DX2 analytically ! ! R9 R(4,6) 2.51 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.5468 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5654 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.5472 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.113 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.5201 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.113 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.545 calculate D2E/DX2 analytically ! ! R18 R(7,20) 1.113 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.113 calculate D2E/DX2 analytically ! ! R20 R(8,22) 1.113 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.113 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4316 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.208 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4316 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.208 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1091 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.9597 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 122.8967 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 109.1155 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 104.2848 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 112.8447 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 113.3994 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 108.5337 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 108.7077 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 114.2097 calculate D2E/DX2 analytically ! ! A11 A(1,3,16) 122.8952 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 122.8951 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 113.8233 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 106.3474 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 113.9473 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 117.5481 calculate D2E/DX2 analytically ! ! A17 A(6,4,17) 95.3518 calculate D2E/DX2 analytically ! ! A18 A(7,4,17) 109.766 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 110.3964 calculate D2E/DX2 analytically ! ! A20 A(2,5,9) 117.2916 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 105.0769 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 102.1046 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 113.5976 calculate D2E/DX2 analytically ! ! A24 A(9,5,18) 108.6808 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 92.9431 calculate D2E/DX2 analytically ! ! A26 A(4,6,10) 120.4396 calculate D2E/DX2 analytically ! ! A27 A(4,6,19) 111.886 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 105.4898 calculate D2E/DX2 analytically ! ! A29 A(5,6,19) 115.523 calculate D2E/DX2 analytically ! ! A30 A(10,6,19) 109.6646 calculate D2E/DX2 analytically ! ! A31 A(4,7,8) 109.7827 calculate D2E/DX2 analytically ! ! A32 A(4,7,20) 109.3712 calculate D2E/DX2 analytically ! ! A33 A(4,7,21) 109.2969 calculate D2E/DX2 analytically ! ! A34 A(8,7,20) 109.3712 calculate D2E/DX2 analytically ! ! A35 A(8,7,21) 109.297 calculate D2E/DX2 analytically ! ! A36 A(20,7,21) 109.7089 calculate D2E/DX2 analytically ! ! A37 A(2,8,7) 108.7396 calculate D2E/DX2 analytically ! ! A38 A(2,8,22) 111.4563 calculate D2E/DX2 analytically ! ! A39 A(2,8,23) 108.2319 calculate D2E/DX2 analytically ! ! A40 A(7,8,22) 109.3698 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 109.2936 calculate D2E/DX2 analytically ! ! A42 A(22,8,23) 109.7129 calculate D2E/DX2 analytically ! ! A43 A(5,9,11) 106.7745 calculate D2E/DX2 analytically ! ! A44 A(5,9,13) 126.4292 calculate D2E/DX2 analytically ! ! A45 A(11,9,13) 126.7587 calculate D2E/DX2 analytically ! ! A46 A(6,10,11) 106.4804 calculate D2E/DX2 analytically ! ! A47 A(6,10,12) 126.7598 calculate D2E/DX2 analytically ! ! A48 A(11,10,12) 126.7598 calculate D2E/DX2 analytically ! ! A49 A(9,11,10) 106.7184 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 59.4363 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -62.0281 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,15) -179.8295 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -118.4754 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,8) 120.0602 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 2.2587 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 2.0635 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,16) -177.9365 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) -179.9994 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,16) 0.0006 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -56.5072 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) -172.8404 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 66.3454 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,6) 59.2474 calculate D2E/DX2 analytically ! ! D15 D(8,2,5,9) -57.0858 calculate D2E/DX2 analytically ! ! D16 D(8,2,5,18) -177.9 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,6) -179.844 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,9) 63.8228 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,18) -56.9914 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,7) 59.0699 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,22) -61.5703 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,23) 177.6963 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,7) -59.5098 calculate D2E/DX2 analytically ! ! D24 D(5,2,8,22) 179.85 calculate D2E/DX2 analytically ! ! D25 D(5,2,8,23) 59.1166 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,7) 179.6797 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,22) 59.0395 calculate D2E/DX2 analytically ! ! D28 D(15,2,8,23) -61.6939 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,6) -72.267 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,7) 58.7575 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,17) 179.8147 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,6) 107.733 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,7) -121.2425 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,17) -0.1853 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,5) 60.7104 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,10) 170.6106 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,19) -58.3418 calculate D2E/DX2 analytically ! ! D38 D(7,4,6,5) -64.5535 calculate D2E/DX2 analytically ! ! D39 D(7,4,6,10) 45.3467 calculate D2E/DX2 analytically ! ! D40 D(7,4,6,19) 176.3943 calculate D2E/DX2 analytically ! ! D41 D(17,4,6,5) 179.8544 calculate D2E/DX2 analytically ! ! D42 D(17,4,6,10) -70.2453 calculate D2E/DX2 analytically ! ! D43 D(17,4,6,19) 60.8023 calculate D2E/DX2 analytically ! ! D44 D(3,4,7,8) -55.9633 calculate D2E/DX2 analytically ! ! D45 D(3,4,7,20) 64.0435 calculate D2E/DX2 analytically ! ! D46 D(3,4,7,21) -175.8332 calculate D2E/DX2 analytically ! ! D47 D(6,4,7,8) 72.9223 calculate D2E/DX2 analytically ! ! D48 D(6,4,7,20) -167.0709 calculate D2E/DX2 analytically ! ! D49 D(6,4,7,21) -46.9476 calculate D2E/DX2 analytically ! ! D50 D(17,4,7,8) -179.666 calculate D2E/DX2 analytically ! ! D51 D(17,4,7,20) -59.6592 calculate D2E/DX2 analytically ! ! D52 D(17,4,7,21) 60.4641 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,4) -0.0018 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,10) -122.7308 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,19) 115.9851 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,4) 125.4528 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 2.7237 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,19) -118.5604 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,4) -117.7292 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,10) 119.5418 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,19) -1.7423 calculate D2E/DX2 analytically ! ! D62 D(2,5,9,11) 97.8615 calculate D2E/DX2 analytically ! ! D63 D(2,5,9,13) -80.0237 calculate D2E/DX2 analytically ! ! D64 D(6,5,9,11) -22.9182 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,13) 159.1965 calculate D2E/DX2 analytically ! ! D66 D(18,5,9,11) -143.2294 calculate D2E/DX2 analytically ! ! D67 D(18,5,9,13) 38.8854 calculate D2E/DX2 analytically ! ! D68 D(4,6,10,11) -84.7503 calculate D2E/DX2 analytically ! ! D69 D(4,6,10,12) 95.2498 calculate D2E/DX2 analytically ! ! D70 D(5,6,10,11) 18.2318 calculate D2E/DX2 analytically ! ! D71 D(5,6,10,12) -161.7681 calculate D2E/DX2 analytically ! ! D72 D(19,6,10,11) 143.2502 calculate D2E/DX2 analytically ! ! D73 D(19,6,10,12) -36.7497 calculate D2E/DX2 analytically ! ! D74 D(4,7,8,2) -1.9176 calculate D2E/DX2 analytically ! ! D75 D(4,7,8,22) 120.0008 calculate D2E/DX2 analytically ! ! D76 D(4,7,8,23) -119.8739 calculate D2E/DX2 analytically ! ! D77 D(20,7,8,2) -121.9244 calculate D2E/DX2 analytically ! ! D78 D(20,7,8,22) -0.006 calculate D2E/DX2 analytically ! ! D79 D(20,7,8,23) 120.1193 calculate D2E/DX2 analytically ! ! D80 D(21,7,8,2) 117.9523 calculate D2E/DX2 analytically ! ! D81 D(21,7,8,22) -120.1293 calculate D2E/DX2 analytically ! ! D82 D(21,7,8,23) -0.0041 calculate D2E/DX2 analytically ! ! D83 D(5,9,11,10) 36.004 calculate D2E/DX2 analytically ! ! D84 D(13,9,11,10) -146.1198 calculate D2E/DX2 analytically ! ! D85 D(6,10,11,9) -33.8809 calculate D2E/DX2 analytically ! ! D86 D(12,10,11,9) 146.119 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804678 2.181433 0.624172 2 6 0 0.807565 1.360905 -0.678624 3 6 0 0.620868 1.427250 1.722677 4 6 0 0.507048 -0.063283 1.443869 5 6 0 -1.388776 0.166784 -0.902811 6 6 0 -1.653642 -0.728660 0.353551 7 6 0 1.820743 -0.475958 0.739232 8 6 0 2.031846 0.390417 -0.522510 9 6 0 -1.528721 -0.849590 -2.060966 10 6 0 -1.842763 -2.137600 -0.184701 11 8 0 -1.287497 -2.146208 -1.504189 12 8 0 -2.359789 -3.067004 0.388149 13 8 0 -1.756055 -0.590914 -3.218839 14 1 0 0.905379 3.276191 0.661081 15 1 0 0.962963 1.988768 -1.584388 16 1 0 0.558281 1.852082 2.735397 17 1 0 0.358321 -0.683440 2.356039 18 1 0 -2.143538 0.972731 -1.042643 19 1 0 -2.534931 -0.441707 0.969795 20 1 0 2.675793 -0.327715 1.436141 21 1 0 1.758773 -1.547209 0.443682 22 1 0 2.987728 0.952749 -0.428481 23 1 0 2.070450 -0.268402 -1.418745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539660 0.000000 3 C 1.345099 2.409462 0.000000 4 C 2.408160 2.573636 1.520650 0.000000 5 C 3.346898 2.510000 3.538450 3.025556 0.000000 6 C 3.819059 3.389573 3.419919 2.510000 1.565381 7 C 2.847342 2.531978 2.455415 1.546806 3.662026 8 C 2.455312 1.570057 2.847235 2.529328 3.448956 9 C 4.673523 3.500770 4.911282 4.128741 1.547232 10 C 5.130036 4.416756 4.734525 3.532229 2.456007 11 O 5.256957 4.167815 5.179201 4.031131 2.392038 12 O 6.133160 5.547658 5.555502 4.284348 3.614807 13 O 5.386279 4.102979 5.843059 5.209691 2.464343 14 H 1.099999 2.339380 2.150934 3.453044 4.168611 15 H 2.222592 1.113000 3.371797 3.686342 3.052024 16 H 2.150919 3.458170 1.100001 2.310691 4.457333 17 H 3.377291 3.686509 2.219255 1.113000 3.794118 18 H 3.595999 2.998700 3.936435 3.779110 1.113000 19 H 4.260669 4.139924 3.744182 3.101868 2.278285 20 H 3.233603 3.288456 2.717484 2.184820 4.715501 21 H 3.853005 3.259063 3.431918 2.183856 3.828561 22 H 2.717250 2.232100 3.233366 3.269830 4.471747 23 H 3.431819 2.190273 3.852928 3.268158 3.524460 6 7 8 9 10 6 C 0.000000 7 C 3.504847 0.000000 8 C 3.950017 1.545045 0.000000 9 C 2.420769 4.381737 4.072112 0.000000 10 C 1.520064 4.127466 4.638704 2.297382 0.000000 11 O 2.365312 4.181367 4.291410 1.431575 1.431588 12 O 2.442886 4.930885 5.662995 3.406723 1.208000 13 O 3.576511 5.336012 4.751988 1.208000 3.406721 14 H 4.762562 3.862981 3.316249 5.509669 6.129989 15 H 4.241066 3.494263 2.196547 3.806822 5.182483 16 H 4.150425 3.316362 3.862877 5.887250 5.496321 17 H 2.839014 2.189930 3.498557 4.806087 3.662610 18 H 2.254792 4.581408 4.247759 2.176198 3.240477 19 H 1.113000 4.361906 4.875946 3.219369 2.165181 20 H 4.480710 1.113000 2.183276 5.493637 5.130317 21 H 3.510373 1.113000 2.182313 4.191366 3.703307 22 H 4.998102 2.183257 1.113000 5.129497 5.739627 23 H 4.149907 2.182269 1.113000 3.701926 4.508880 11 12 13 14 15 11 O 0.000000 12 O 2.361910 0.000000 13 O 2.361887 4.416546 0.000000 14 H 6.236947 7.139463 6.090280 0.000000 15 H 4.708400 6.363365 4.088918 2.588998 0.000000 16 H 6.112881 6.182404 6.839394 2.539951 4.340852 17 H 4.444071 4.116077 5.963088 4.341755 4.799297 18 H 3.267050 4.291083 2.707575 4.183838 3.313030 19 H 3.253000 2.694656 4.263046 5.074820 4.966520 20 H 5.259289 5.827441 6.432681 4.089404 4.174144 21 H 3.665073 4.390377 5.165518 4.903135 4.153253 22 H 5.388713 6.739527 5.715984 3.304800 2.551299 23 H 3.848280 5.542928 4.241048 4.271675 2.519678 16 17 18 19 20 16 H 0.000000 17 H 2.571530 0.000000 18 H 4.727227 4.533568 0.000000 19 H 4.236364 3.217299 2.490728 0.000000 20 H 3.305063 2.518617 5.573283 5.232792 0.000000 21 H 4.271805 2.522791 4.877222 4.464842 1.820183 22 H 4.089149 4.164667 5.167929 5.865103 2.283354 23 H 4.903061 4.165650 4.409032 5.190827 2.918961 21 22 23 21 H 0.000000 22 H 2.919039 0.000000 23 H 2.280597 1.820228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720115 0.504755 -0.986379 2 6 0 -1.697484 1.252720 -0.111549 3 6 0 -2.569736 -0.831386 -0.948916 4 6 0 -1.464389 -1.308705 -0.020072 5 6 0 0.620019 0.699560 -0.901038 6 6 0 0.849391 -0.848744 -0.877371 7 6 0 -1.822756 -0.782409 1.389607 8 6 0 -1.995541 0.752338 1.346485 9 6 0 1.802499 1.215818 -0.047137 10 6 0 2.059319 -1.066271 0.016692 11 8 0 2.213636 0.129097 0.789171 12 8 0 2.753866 -2.053421 0.065719 13 8 0 2.260152 2.333727 -0.056969 14 1 0 -3.476595 1.003573 -1.610011 15 1 0 -1.827782 2.357607 -0.143411 16 1 0 -3.192642 -1.519465 -1.539287 17 1 0 -1.345923 -2.414972 0.010056 18 1 0 0.693466 1.145353 -1.918212 19 1 0 1.026292 -1.322544 -1.868829 20 1 0 -2.773566 -1.251587 1.728136 21 1 0 -1.003842 -1.040593 2.097766 22 1 0 -3.028960 1.016542 1.664307 23 1 0 -1.258918 1.224803 2.034186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267847 0.5800929 0.4874905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.3952542074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.171699199654 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.80D-03 Max=4.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.87D-04 Max=1.62D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.01D-04 Max=3.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.18D-05 Max=9.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.81D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.08D-07 Max=9.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 62 RMS=1.51D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 33 RMS=3.53D-08 Max=5.71D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=7.83D-09 Max=1.21D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.27D-09 Max=1.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.50424 -1.44872 -1.41863 -1.37610 -1.17406 Alpha occ. eigenvalues -- -1.17253 -1.11152 -0.95866 -0.86924 -0.84186 Alpha occ. eigenvalues -- -0.81057 -0.78046 -0.66611 -0.65626 -0.64813 Alpha occ. eigenvalues -- -0.63638 -0.63503 -0.59815 -0.57002 -0.55325 Alpha occ. eigenvalues -- -0.53998 -0.52904 -0.52571 -0.50474 -0.50002 Alpha occ. eigenvalues -- -0.47154 -0.46345 -0.45739 -0.43858 -0.42179 Alpha occ. eigenvalues -- -0.41810 -0.41192 -0.35814 -0.31689 Alpha virt. eigenvalues -- -0.06112 -0.05497 0.02861 0.04180 0.04571 Alpha virt. eigenvalues -- 0.06737 0.10873 0.11493 0.11825 0.11991 Alpha virt. eigenvalues -- 0.12071 0.12550 0.13190 0.13314 0.14143 Alpha virt. eigenvalues -- 0.14231 0.14994 0.15280 0.15566 0.15793 Alpha virt. eigenvalues -- 0.16126 0.16173 0.16325 0.17535 0.18766 Alpha virt. eigenvalues -- 0.19643 0.22733 0.23389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141480 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.050780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.011139 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.175075 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.231833 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.157922 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.158165 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.681740 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.668570 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.281370 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248167 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.246924 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853303 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.885923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852486 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.886522 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862884 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.852603 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.894658 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.895578 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.898509 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.899040 Mulliken charges: 1 1 C -0.141480 2 C -0.050780 3 C -0.165328 4 C -0.011139 5 C -0.175075 6 C -0.231833 7 C -0.157922 8 C -0.158165 9 C 0.318260 10 C 0.331430 11 O -0.281370 12 O -0.248167 13 O -0.246924 14 H 0.146697 15 H 0.114077 16 H 0.147514 17 H 0.113478 18 H 0.137116 19 H 0.147397 20 H 0.105342 21 H 0.104422 22 H 0.101491 23 H 0.100960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005216 2 C 0.063297 3 C -0.017814 4 C 0.102339 5 C -0.037959 6 C -0.084436 7 C 0.051842 8 C 0.044286 9 C 0.318260 10 C 0.331430 11 O -0.281370 12 O -0.248167 13 O -0.246924 APT charges: 1 1 C -0.141480 2 C -0.050780 3 C -0.165328 4 C -0.011139 5 C -0.175075 6 C -0.231833 7 C -0.157922 8 C -0.158165 9 C 0.318260 10 C 0.331430 11 O -0.281370 12 O -0.248167 13 O -0.246924 14 H 0.146697 15 H 0.114077 16 H 0.147514 17 H 0.113478 18 H 0.137116 19 H 0.147397 20 H 0.105342 21 H 0.104422 22 H 0.101491 23 H 0.100960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005216 2 C 0.063297 3 C -0.017814 4 C 0.102339 5 C -0.037959 6 C -0.084436 7 C 0.051842 8 C 0.044286 9 C 0.318260 10 C 0.331430 11 O -0.281370 12 O -0.248167 13 O -0.246924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3967 Y= -0.5307 Z= -1.5468 Tot= 6.6024 N-N= 4.413952542074D+02 E-N=-7.867371881220D+02 KE=-4.613552784309D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 150.022 -9.978 117.676 -5.408 0.200 54.912 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 -0.018532056 -0.033640293 -0.071301256 2 6 0.048495551 0.033800246 0.047521612 3 6 -0.023724450 -0.069407997 -0.006824017 4 6 0.038122189 0.034066511 0.042290212 5 6 -0.021470820 -0.058721803 0.054075222 6 6 0.025098444 0.057846798 -0.075231432 7 6 -0.046162593 0.011619185 -0.025088927 8 6 -0.058510801 -0.008609324 0.007668382 9 6 0.045323407 0.024513498 0.070659450 10 6 0.050056429 0.065964249 0.001098426 11 8 -0.038643230 -0.004596076 -0.010897398 12 8 -0.002567603 -0.026763543 -0.010726884 13 8 -0.002099225 -0.019470517 -0.018988534 14 1 -0.003946343 -0.004452512 -0.008356672 15 1 -0.020414718 -0.009959614 0.000766522 16 1 -0.005181964 -0.007902320 -0.001694902 17 1 -0.014393552 0.001066989 -0.011168306 18 1 0.024021521 0.008190083 0.005274117 19 1 0.024366153 0.005373086 0.010316682 20 1 -0.001029331 -0.000568134 0.005564765 21 1 0.001279634 -0.003725352 0.000885333 22 1 -0.002430881 0.005885251 -0.002733744 23 1 0.002344237 -0.000508411 -0.003108653 ------------------------------------------------------------------- Cartesian Forces: Max 0.075231432 RMS 0.030773405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081649302 RMS 0.016789738 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 --- -0.11000 -0.01925 0.00107 0.00210 0.00664 Eigenvalues --- 0.00821 0.01004 0.01164 0.01264 0.01546 Eigenvalues --- 0.01607 0.02022 0.02093 0.02172 0.02321 Eigenvalues --- 0.02719 0.03104 0.03128 0.03424 0.03526 Eigenvalues --- 0.03628 0.03650 0.03844 0.03889 0.04408 Eigenvalues --- 0.04540 0.05645 0.06378 0.06537 0.06901 Eigenvalues --- 0.07949 0.09262 0.09507 0.09820 0.10074 Eigenvalues --- 0.10972 0.12750 0.13893 0.14742 0.15391 Eigenvalues --- 0.21224 0.24663 0.25002 0.25225 0.25986 Eigenvalues --- 0.28938 0.30479 0.31094 0.32047 0.33088 Eigenvalues --- 0.33202 0.33404 0.33744 0.33797 0.35115 Eigenvalues --- 0.35806 0.36332 0.37068 0.40160 0.47152 Eigenvalues --- 0.68510 1.20187 1.21098 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 R7 1 0.66350 0.61917 -0.20963 -0.15006 -0.14089 R2 D5 D33 D67 D60 1 0.08381 0.06512 -0.06386 -0.06289 0.06001 RFO step: Lambda0=2.857167193D-03 Lambda=-1.52613872D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.04527065 RMS(Int)= 0.00092767 Iteration 2 RMS(Cart)= 0.00111472 RMS(Int)= 0.00040531 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00040531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90954 -0.07396 0.00000 -0.09187 -0.09154 2.81800 R2 2.54187 0.02746 0.00000 0.02937 0.02959 2.57146 R3 2.07870 -0.00507 0.00000 -0.00144 -0.00144 2.07726 R4 4.74321 -0.05607 0.00000 0.10621 0.10576 4.84898 R5 2.96698 -0.04409 0.00000 -0.04004 -0.03967 2.92731 R6 2.10327 -0.00909 0.00000 -0.00443 -0.00443 2.09884 R7 2.87361 -0.07106 0.00000 -0.06644 -0.06661 2.80701 R8 2.07870 -0.00432 0.00000 -0.00160 -0.00160 2.07710 R9 4.74321 -0.06031 0.00000 -0.17608 -0.17574 4.56747 R10 2.92304 -0.03805 0.00000 -0.02100 -0.02132 2.90172 R11 2.10326 -0.00782 0.00000 -0.00220 -0.00220 2.10106 R12 2.95814 -0.08165 0.00000 -0.09670 -0.09697 2.86118 R13 2.92384 -0.03087 0.00000 -0.02872 -0.02852 2.89533 R14 2.10327 -0.01102 0.00000 -0.00696 -0.00696 2.09631 R15 2.87250 -0.02148 0.00000 -0.00341 -0.00359 2.86892 R16 2.10327 -0.01220 0.00000 -0.00652 -0.00652 2.09674 R17 2.91971 -0.00949 0.00000 -0.00493 -0.00484 2.91488 R18 2.10326 0.00262 0.00000 0.00274 0.00274 2.10600 R19 2.10327 0.00328 0.00000 0.00256 0.00256 2.10582 R20 2.10327 0.00065 0.00000 0.00283 0.00283 2.10609 R21 2.10327 0.00289 0.00000 0.00308 0.00308 2.10635 R22 2.70529 -0.03515 0.00000 -0.00841 -0.00839 2.69689 R23 2.28279 0.01443 0.00000 0.00458 0.00458 2.28737 R24 2.70531 -0.03300 0.00000 -0.01919 -0.01927 2.68604 R25 2.28279 0.01660 0.00000 0.00449 0.00449 2.28728 A1 1.97413 0.00397 0.00000 0.00868 0.00884 1.98297 A2 2.16350 -0.01031 0.00000 -0.00541 -0.00550 2.15801 A3 2.14495 0.00635 0.00000 -0.00342 -0.00351 2.14144 A4 1.90442 -0.01413 0.00000 -0.04802 -0.04764 1.85678 A5 1.82011 0.02043 0.00000 0.04846 0.04689 1.86700 A6 1.96951 0.00436 0.00000 0.02223 0.02098 1.99050 A7 1.97919 -0.01709 0.00000 -0.05097 -0.05058 1.92862 A8 1.89427 -0.00194 0.00000 0.00743 0.00814 1.90241 A9 1.89731 0.00880 0.00000 0.02146 0.02026 1.91756 A10 1.99334 -0.00205 0.00000 0.00699 0.00668 2.00001 A11 2.14493 0.00858 0.00000 -0.00332 -0.00317 2.14176 A12 2.14492 -0.00652 0.00000 -0.00367 -0.00351 2.14141 A13 1.98659 -0.01749 0.00000 -0.01558 -0.01495 1.97164 A14 1.85611 0.02329 0.00000 0.02952 0.02843 1.88455 A15 1.98876 0.00236 0.00000 0.00079 0.00077 1.98952 A16 2.05160 -0.02016 0.00000 -0.01487 -0.01436 2.03724 A17 1.66420 0.00394 0.00000 -0.00735 -0.00777 1.65643 A18 1.91578 0.00607 0.00000 0.00347 0.00356 1.91934 A19 1.92678 0.00544 0.00000 -0.02623 -0.02683 1.89995 A20 2.04712 -0.01601 0.00000 -0.01823 -0.01777 2.02935 A21 1.83394 -0.00780 0.00000 -0.01382 -0.01338 1.82056 A22 1.78206 0.00672 0.00000 0.02148 0.02122 1.80328 A23 1.98265 0.00137 0.00000 0.01764 0.01715 1.99980 A24 1.89684 0.01073 0.00000 0.02166 0.02094 1.91778 A25 1.62216 0.01153 0.00000 0.04472 0.04518 1.66734 A26 2.10207 -0.01278 0.00000 -0.03382 -0.03433 2.06774 A27 1.95278 -0.00936 0.00000 -0.03336 -0.03384 1.91894 A28 1.84114 -0.00300 0.00000 -0.00016 0.00030 1.84144 A29 2.01626 -0.00041 0.00000 0.00548 0.00579 2.02205 A30 1.91401 0.01343 0.00000 0.02236 0.02146 1.93546 A31 1.91607 -0.00117 0.00000 0.00552 0.00495 1.92102 A32 1.90889 -0.00475 0.00000 -0.00420 -0.00405 1.90484 A33 1.90759 0.00251 0.00000 -0.00038 -0.00024 1.90735 A34 1.90889 0.00259 0.00000 -0.00416 -0.00413 1.90476 A35 1.90759 0.00164 0.00000 0.00500 0.00529 1.91289 A36 1.91478 -0.00082 0.00000 -0.00176 -0.00185 1.91293 A37 1.89786 0.00508 0.00000 0.00620 0.00637 1.90424 A38 1.94528 -0.00597 0.00000 -0.01181 -0.01184 1.93344 A39 1.88900 -0.00081 0.00000 0.00572 0.00562 1.89462 A40 1.90886 -0.00014 0.00000 -0.00006 -0.00014 1.90873 A41 1.90753 0.00157 0.00000 0.00198 0.00190 1.90944 A42 1.91485 0.00041 0.00000 -0.00171 -0.00167 1.91318 A43 1.86357 0.00962 0.00000 0.00340 0.00345 1.86702 A44 2.20661 0.02195 0.00000 0.03043 0.03039 2.23699 A45 2.21236 -0.03139 0.00000 -0.03360 -0.03365 2.17871 A46 1.85843 0.01145 0.00000 0.00787 0.00742 1.86585 A47 2.21238 0.02133 0.00000 0.01830 0.01848 2.23086 A48 2.21238 -0.03278 0.00000 -0.02617 -0.02598 2.18639 A49 1.86259 -0.01783 0.00000 -0.01356 -0.01370 1.84889 D1 1.03736 0.00155 0.00000 -0.01505 -0.01545 1.02190 D2 -1.08259 0.01737 0.00000 0.04212 0.04280 -1.03979 D3 -3.13862 -0.00789 0.00000 -0.02453 -0.02502 3.11955 D4 -2.06779 0.00099 0.00000 -0.01029 -0.01066 -2.07844 D5 2.09545 0.01681 0.00000 0.04687 0.04760 2.14305 D6 0.03942 -0.00845 0.00000 -0.01978 -0.02022 0.01921 D7 0.03601 0.00096 0.00000 -0.00994 -0.00985 0.02616 D8 -3.10558 0.00098 0.00000 -0.00776 -0.00782 -3.11340 D9 -3.14158 0.00112 0.00000 -0.01469 -0.01465 3.12695 D10 0.00001 0.00113 0.00000 -0.01251 -0.01262 -0.01261 D11 -0.98624 -0.00249 0.00000 0.00498 0.00429 -0.98195 D12 -3.01663 -0.00469 0.00000 0.00901 0.00814 -3.00849 D13 1.15794 -0.00260 0.00000 0.00301 0.00225 1.16020 D14 1.03406 0.00356 0.00000 0.00376 0.00457 1.03863 D15 -0.99634 0.00137 0.00000 0.00778 0.00842 -0.98791 D16 -3.10494 0.00345 0.00000 0.00179 0.00254 -3.10240 D17 -3.13887 0.00226 0.00000 0.00311 0.00321 -3.13566 D18 1.11392 0.00006 0.00000 0.00713 0.00706 1.12098 D19 -0.99469 0.00215 0.00000 0.00114 0.00118 -0.99351 D20 1.03096 -0.01485 0.00000 -0.04099 -0.04181 0.98915 D21 -1.07460 -0.01428 0.00000 -0.03758 -0.03838 -1.11299 D22 3.10139 -0.01058 0.00000 -0.03192 -0.03267 3.06871 D23 -1.03864 -0.00168 0.00000 0.01329 0.01361 -1.02504 D24 3.13898 -0.00111 0.00000 0.01670 0.01704 -3.12717 D25 1.03178 0.00259 0.00000 0.02236 0.02275 1.05453 D26 3.13600 0.00572 0.00000 0.02195 0.02230 -3.12488 D27 1.03043 0.00629 0.00000 0.02536 0.02574 1.05617 D28 -1.07676 0.00999 0.00000 0.03103 0.03145 -1.04532 D29 -1.26130 0.00362 0.00000 -0.02460 -0.02483 -1.28613 D30 1.02551 -0.01732 0.00000 -0.03174 -0.03193 0.99358 D31 3.13836 0.00792 0.00000 -0.00639 -0.00662 3.13174 D32 1.88030 0.00360 0.00000 -0.02679 -0.02686 1.85344 D33 -2.11608 -0.01734 0.00000 -0.03393 -0.03396 -2.15004 D34 -0.00323 0.00790 0.00000 -0.00857 -0.00865 -0.01188 D35 1.05960 0.00020 0.00000 0.00857 0.00836 1.06795 D36 2.97772 0.00062 0.00000 0.02811 0.02726 3.00497 D37 -1.01826 -0.00233 0.00000 -0.00997 -0.00962 -1.02787 D38 -1.12667 0.00143 0.00000 -0.00587 -0.00558 -1.13225 D39 0.79145 0.00186 0.00000 0.01368 0.01332 0.80477 D40 3.07866 -0.00110 0.00000 -0.02440 -0.02356 3.05510 D41 3.13905 -0.00107 0.00000 -0.00013 -0.00009 3.13896 D42 -1.22601 -0.00065 0.00000 0.01941 0.01881 -1.20721 D43 1.06120 -0.00360 0.00000 -0.01867 -0.01807 1.04313 D44 -0.97674 0.01527 0.00000 0.02924 0.02946 -0.94728 D45 1.11777 0.01480 0.00000 0.02493 0.02492 1.14269 D46 -3.06887 0.01243 0.00000 0.01998 0.02006 -3.04880 D47 1.27273 -0.00385 0.00000 0.02262 0.02292 1.29565 D48 -2.91594 -0.00433 0.00000 0.01831 0.01837 -2.89756 D49 -0.81939 -0.00669 0.00000 0.01336 0.01352 -0.80587 D50 -3.13576 -0.00581 0.00000 0.00769 0.00787 -3.12789 D51 -1.04125 -0.00629 0.00000 0.00338 0.00333 -1.03792 D52 1.05530 -0.00865 0.00000 -0.00157 -0.00153 1.05377 D53 -0.00003 -0.00019 0.00000 -0.00377 -0.00387 -0.00391 D54 -2.14206 0.00996 0.00000 0.01607 0.01589 -2.12617 D55 2.02432 -0.00462 0.00000 -0.01551 -0.01537 2.00895 D56 2.18956 -0.01229 0.00000 -0.02624 -0.02639 2.16317 D57 0.04754 -0.00214 0.00000 -0.00640 -0.00663 0.04091 D58 -2.06927 -0.01672 0.00000 -0.03798 -0.03789 -2.10715 D59 -2.05476 0.00508 0.00000 0.02039 0.02060 -2.03416 D60 2.08640 0.01523 0.00000 0.04023 0.04036 2.12676 D61 -0.03041 0.00065 0.00000 0.00865 0.00911 -0.02130 D62 1.70801 0.00618 0.00000 -0.00970 -0.00996 1.69805 D63 -1.39668 0.00197 0.00000 -0.01490 -0.01522 -1.41189 D64 -0.40000 0.00338 0.00000 0.01775 0.01823 -0.38177 D65 2.77850 -0.00083 0.00000 0.01255 0.01297 2.79147 D66 -2.49982 -0.00645 0.00000 -0.02323 -0.02339 -2.52321 D67 0.67868 -0.01066 0.00000 -0.02843 -0.02865 0.65003 D68 -1.47917 -0.00763 0.00000 -0.04605 -0.04617 -1.52535 D69 1.66242 -0.00417 0.00000 -0.03265 -0.03270 1.62973 D70 0.31820 -0.00078 0.00000 -0.00519 -0.00530 0.31291 D71 -2.82339 0.00268 0.00000 0.00821 0.00818 -2.81521 D72 2.50019 0.00473 0.00000 0.01453 0.01499 2.51518 D73 -0.64140 0.00819 0.00000 0.02793 0.02847 -0.61294 D74 -0.03347 -0.00128 0.00000 0.01318 0.01309 -0.02037 D75 2.09441 -0.00552 0.00000 0.00253 0.00245 2.09686 D76 -2.09219 -0.00414 0.00000 0.00160 0.00149 -2.09070 D77 -2.12798 0.00366 0.00000 0.01753 0.01759 -2.11039 D78 -0.00010 -0.00058 0.00000 0.00687 0.00695 0.00685 D79 2.09648 0.00080 0.00000 0.00595 0.00599 2.10247 D80 2.05866 0.00208 0.00000 0.01916 0.01915 2.07781 D81 -2.09665 -0.00215 0.00000 0.00851 0.00851 -2.08814 D82 -0.00007 -0.00077 0.00000 0.00758 0.00755 0.00748 D83 0.62839 -0.01409 0.00000 -0.03356 -0.03345 0.59494 D84 -2.55027 -0.00839 0.00000 -0.02658 -0.02670 -2.57697 D85 -0.59133 0.01148 0.00000 0.02651 0.02662 -0.56472 D86 2.55026 0.00802 0.00000 0.01311 0.01358 2.56384 Item Value Threshold Converged? Maximum Force 0.081649 0.000450 NO RMS Force 0.016790 0.000300 NO Maximum Displacement 0.208469 0.001800 NO RMS Displacement 0.045465 0.001200 NO Predicted change in Energy=-4.704964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791687 2.168306 0.603148 2 6 0 0.851883 1.396804 -0.671569 3 6 0 0.574840 1.392733 1.700018 4 6 0 0.476610 -0.062447 1.418552 5 6 0 -1.392207 0.170459 -0.882125 6 6 0 -1.603694 -0.678695 0.353437 7 6 0 1.769121 -0.496874 0.712487 8 6 0 2.013721 0.381872 -0.531394 9 6 0 -1.508295 -0.839330 -2.028557 10 6 0 -1.763676 -2.100640 -0.153813 11 8 0 -1.244022 -2.128560 -1.476509 12 8 0 -2.249472 -3.045326 0.426347 13 8 0 -1.741805 -0.621875 -3.196166 14 1 0 0.872749 3.263241 0.656748 15 1 0 1.006556 2.025331 -1.574116 16 1 0 0.478132 1.809464 2.712502 17 1 0 0.309326 -0.687499 2.322711 18 1 0 -2.136462 0.981875 -1.017315 19 1 0 -2.459188 -0.390013 0.998334 20 1 0 2.626072 -0.381435 1.415554 21 1 0 1.679368 -1.564049 0.404483 22 1 0 2.989321 0.909993 -0.424652 23 1 0 2.034159 -0.261715 -1.441216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491222 0.000000 3 C 1.360757 2.387717 0.000000 4 C 2.395917 2.576597 1.485403 0.000000 5 C 3.311619 2.565968 3.468528 2.973186 0.000000 6 C 3.729024 3.374640 3.293950 2.417001 1.514069 7 C 2.840865 2.518522 2.443796 1.535526 3.603070 8 C 2.443747 1.549066 2.841024 2.522383 3.430459 9 C 4.611037 3.523088 4.819110 4.052894 1.532141 10 C 5.032571 4.397879 4.594454 3.412542 2.413778 11 O 5.189619 4.179586 5.079182 3.951048 2.379232 12 O 6.038366 5.527779 5.412517 4.160956 3.576070 13 O 5.351492 4.144377 5.779109 5.150722 2.470788 14 H 1.099239 2.290949 2.162397 3.434745 4.130794 15 H 2.192507 1.110657 3.362515 3.687237 3.110219 16 H 2.162512 3.429565 1.099155 2.275601 4.371024 17 H 3.368263 3.688415 2.187605 1.111836 3.728577 18 H 3.550715 3.036759 3.860551 3.721854 1.109318 19 H 4.155642 4.116368 3.588297 2.983755 2.233542 20 H 3.244403 3.265879 2.726930 2.173005 4.661596 21 H 3.841604 3.257188 3.411884 2.174803 3.754791 22 H 2.733005 2.206036 3.252226 3.264468 4.466987 23 H 3.410010 2.177343 3.838511 3.262505 3.498476 6 7 8 9 10 6 C 0.000000 7 C 3.396742 0.000000 8 C 3.872134 1.542486 0.000000 9 C 2.389310 4.286263 4.017141 0.000000 10 C 1.518165 3.975324 4.535875 2.273937 0.000000 11 O 2.362240 4.066096 4.220000 1.427134 1.421389 12 O 2.454238 4.767134 5.553176 3.382649 1.210377 13 O 3.552743 5.255454 4.713013 1.210423 3.382771 14 H 4.665151 3.865883 3.319004 5.450809 6.031498 15 H 4.223816 3.488778 2.191485 3.838916 5.168664 16 H 4.011250 3.314499 3.862501 5.782702 5.341384 17 H 2.745499 2.181779 3.492053 4.718086 3.525263 18 H 2.218174 4.520231 4.221390 2.175773 3.222810 19 H 1.109550 4.239307 4.789863 3.204396 2.176563 20 H 4.371199 1.114448 2.179040 5.400422 4.968749 21 H 3.400728 1.114354 2.185009 4.075058 3.529048 22 H 4.921904 2.182028 1.114496 5.085389 5.632783 23 H 4.077821 2.182655 1.114630 3.636974 4.411644 11 12 13 14 15 11 O 0.000000 12 O 2.339284 0.000000 13 O 2.339895 4.387874 0.000000 14 H 6.172765 7.042682 6.064236 0.000000 15 H 4.725404 6.349419 4.146352 2.554815 0.000000 16 H 6.001805 6.019577 6.764014 2.548591 4.324456 17 H 4.350129 3.962700 5.888077 4.324492 4.799045 18 H 3.268350 4.279635 2.734073 4.130674 3.358182 19 H 3.259452 2.724304 4.261717 4.956285 4.945986 20 H 5.137519 5.643206 6.356423 4.115045 4.165750 21 H 3.521791 4.198862 5.055372 4.900714 4.153453 22 H 5.316051 6.619191 5.693106 3.344709 2.548843 23 H 3.772642 5.439280 4.179409 4.263291 2.510818 16 17 18 19 20 16 H 0.000000 17 H 2.532836 0.000000 18 H 4.629529 4.463683 0.000000 19 H 4.050175 3.083366 2.459486 0.000000 20 H 3.331030 2.506775 5.518985 5.102354 0.000000 21 H 4.260341 2.514946 4.802478 4.342657 1.821287 22 H 4.117870 4.157205 5.160432 5.779373 2.277299 23 H 4.895343 4.162150 4.372674 5.114493 2.919903 21 22 23 21 H 0.000000 22 H 2.919644 0.000000 23 H 2.286604 1.821713 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692977 0.510080 -0.957780 2 6 0 -1.745059 1.261839 -0.085971 3 6 0 -2.499842 -0.836768 -0.938816 4 6 0 -1.414177 -1.292884 -0.033437 5 6 0 0.613422 0.692270 -0.921044 6 6 0 0.793653 -0.810728 -0.890706 7 6 0 -1.731883 -0.785577 1.380614 8 6 0 -1.949538 0.741318 1.358623 9 6 0 1.777513 1.204707 -0.066786 10 6 0 1.989983 -1.057957 0.010681 11 8 0 2.184105 0.125414 0.773764 12 8 0 2.675155 -2.053439 0.078265 13 8 0 2.263621 2.313137 -0.052465 14 1 0 -3.451739 0.992279 -1.590308 15 1 0 -1.881979 2.363690 -0.113093 16 1 0 -3.097580 -1.531195 -1.545959 17 1 0 -1.271582 -2.395432 -0.018189 18 1 0 0.661893 1.142479 -1.933737 19 1 0 0.932569 -1.301388 -1.876127 20 1 0 -2.660214 -1.281670 1.746792 21 1 0 -0.883353 -1.032479 2.059452 22 1 0 -2.977786 0.973225 1.720596 23 1 0 -1.199850 1.231802 2.021793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377486 0.5999021 0.5028430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.4434660293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001694 -0.003024 0.000208 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.125030421754 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0027 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 -0.015011382 -0.028151397 -0.058477419 2 6 0.049973156 0.035687516 0.040079138 3 6 -0.019711383 -0.056768104 -0.007438816 4 6 0.032480819 0.025684293 0.044536610 5 6 -0.027240413 -0.052046688 0.046244631 6 6 0.016148735 0.049335097 -0.066380060 7 6 -0.039001070 0.009020566 -0.025201419 8 6 -0.051703962 -0.011253396 0.005178302 9 6 0.043231692 0.025198692 0.051825693 10 6 0.043098980 0.050176645 0.006760390 11 8 -0.034309515 -0.007143761 -0.010512927 12 8 -0.000736707 -0.020961172 -0.009480360 13 8 -0.001054703 -0.017014845 -0.013839438 14 1 -0.005570642 -0.002885345 -0.006402506 15 1 -0.019393209 -0.009193290 -0.001616003 16 1 -0.006606494 -0.005261162 -0.001859214 17 1 -0.013118905 -0.000340650 -0.009597243 18 1 0.023780542 0.011099530 0.003158674 19 1 0.022966115 0.004412907 0.012864271 20 1 -0.000934075 -0.001096806 0.004882699 21 1 0.001596126 -0.003057351 0.000527252 22 1 -0.001539456 0.005069594 -0.002692318 23 1 0.002655753 -0.000510875 -0.002559937 ------------------------------------------------------------------- Cartesian Forces: Max 0.066380060 RMS 0.026723677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064059349 RMS 0.013872925 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 --- -0.11046 -0.01862 0.00107 0.00210 0.00663 Eigenvalues --- 0.00821 0.01005 0.01164 0.01270 0.01556 Eigenvalues --- 0.01606 0.02022 0.02116 0.02202 0.02320 Eigenvalues --- 0.02718 0.03106 0.03122 0.03419 0.03513 Eigenvalues --- 0.03629 0.03663 0.03856 0.03888 0.04405 Eigenvalues --- 0.04533 0.05660 0.06377 0.06537 0.06900 Eigenvalues --- 0.07901 0.09279 0.09506 0.09800 0.10071 Eigenvalues --- 0.10969 0.12779 0.14113 0.14824 0.15400 Eigenvalues --- 0.21410 0.24800 0.25005 0.25222 0.26020 Eigenvalues --- 0.28954 0.30494 0.31181 0.32053 0.33088 Eigenvalues --- 0.33202 0.33406 0.33748 0.33796 0.35159 Eigenvalues --- 0.35861 0.36334 0.37068 0.40198 0.47332 Eigenvalues --- 0.68699 1.20187 1.21098 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 R7 1 -0.66797 -0.61086 0.21048 0.14966 0.14019 R2 D5 D33 D67 D60 1 -0.08599 -0.06838 0.06546 0.06449 -0.06233 RFO step: Lambda0=1.080013707D-03 Lambda=-1.24395801D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.04930864 RMS(Int)= 0.00102135 Iteration 2 RMS(Cart)= 0.00120506 RMS(Int)= 0.00045954 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00045954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81800 -0.05857 0.00000 -0.07505 -0.07470 2.74330 R2 2.57146 0.02442 0.00000 0.02739 0.02759 2.59905 R3 2.07726 -0.00360 0.00000 -0.00103 -0.00103 2.07624 R4 4.84898 -0.04405 0.00000 0.10019 0.09979 4.94877 R5 2.92731 -0.03373 0.00000 -0.03469 -0.03427 2.89304 R6 2.09884 -0.00659 0.00000 -0.00387 -0.00387 2.09496 R7 2.80701 -0.05638 0.00000 -0.05392 -0.05411 2.75290 R8 2.07710 -0.00313 0.00000 -0.00115 -0.00115 2.07595 R9 4.56747 -0.05120 0.00000 -0.19915 -0.19887 4.36860 R10 2.90172 -0.02889 0.00000 -0.01772 -0.01805 2.88367 R11 2.10106 -0.00564 0.00000 -0.00134 -0.00134 2.09973 R12 2.86118 -0.06406 0.00000 -0.07223 -0.07246 2.78871 R13 2.89533 -0.02352 0.00000 -0.02679 -0.02657 2.86875 R14 2.09631 -0.00822 0.00000 -0.00652 -0.00652 2.08978 R15 2.86892 -0.01576 0.00000 -0.00279 -0.00297 2.86595 R16 2.09674 -0.00908 0.00000 -0.00565 -0.00565 2.09110 R17 2.91488 -0.00680 0.00000 -0.00495 -0.00482 2.91006 R18 2.10600 0.00225 0.00000 0.00280 0.00280 2.10880 R19 2.10582 0.00265 0.00000 0.00232 0.00232 2.10815 R20 2.10609 0.00080 0.00000 0.00312 0.00312 2.10921 R21 2.10635 0.00243 0.00000 0.00291 0.00291 2.10925 R22 2.69689 -0.02512 0.00000 -0.00425 -0.00425 2.69264 R23 2.28737 0.01050 0.00000 0.00373 0.00373 2.29110 R24 2.68604 -0.02355 0.00000 -0.01474 -0.01485 2.67118 R25 2.28728 0.01211 0.00000 0.00357 0.00357 2.29085 A1 1.98297 0.00364 0.00000 0.00901 0.00913 1.99210 A2 2.15801 -0.00777 0.00000 -0.00473 -0.00480 2.15321 A3 2.14144 0.00413 0.00000 -0.00447 -0.00454 2.13690 A4 1.85678 -0.01366 0.00000 -0.05107 -0.05049 1.80629 A5 1.86700 0.01863 0.00000 0.04796 0.04599 1.91300 A6 1.99050 0.00399 0.00000 0.02306 0.02162 2.01212 A7 1.92862 -0.01615 0.00000 -0.05351 -0.05297 1.87565 A8 1.90241 -0.00159 0.00000 0.00730 0.00797 1.91039 A9 1.91756 0.00749 0.00000 0.02146 0.02008 1.93764 A10 2.00001 -0.00132 0.00000 0.00811 0.00772 2.00773 A11 2.14176 0.00591 0.00000 -0.00494 -0.00475 2.13701 A12 2.14141 -0.00459 0.00000 -0.00318 -0.00298 2.13843 A13 1.97164 -0.01567 0.00000 -0.01537 -0.01472 1.95692 A14 1.88455 0.02059 0.00000 0.02883 0.02765 1.91220 A15 1.98952 0.00252 0.00000 0.00164 0.00161 1.99114 A16 2.03724 -0.01801 0.00000 -0.01457 -0.01402 2.02322 A17 1.65643 0.00268 0.00000 -0.00939 -0.00980 1.64663 A18 1.91934 0.00552 0.00000 0.00401 0.00408 1.92342 A19 1.89995 0.00365 0.00000 -0.03168 -0.03227 1.86767 A20 2.02935 -0.01485 0.00000 -0.01724 -0.01680 2.01255 A21 1.82056 -0.00805 0.00000 -0.01483 -0.01429 1.80627 A22 1.80328 0.00659 0.00000 0.01941 0.01897 1.82225 A23 1.99980 0.00271 0.00000 0.02057 0.01993 2.01973 A24 1.91778 0.00984 0.00000 0.02416 0.02335 1.94112 A25 1.66734 0.01097 0.00000 0.04828 0.04869 1.71604 A26 2.06774 -0.01268 0.00000 -0.03805 -0.03853 2.02921 A27 1.91894 -0.00993 0.00000 -0.03803 -0.03859 1.88035 A28 1.84144 -0.00176 0.00000 -0.00058 -0.00003 1.84141 A29 2.02205 0.00103 0.00000 0.00879 0.00916 2.03121 A30 1.93546 0.01196 0.00000 0.02362 0.02244 1.95790 A31 1.92102 -0.00058 0.00000 0.00687 0.00624 1.92726 A32 1.90484 -0.00410 0.00000 -0.00499 -0.00486 1.89998 A33 1.90735 0.00221 0.00000 0.00002 0.00022 1.90757 A34 1.90476 0.00172 0.00000 -0.00436 -0.00430 1.90046 A35 1.91289 0.00159 0.00000 0.00469 0.00498 1.91787 A36 1.91293 -0.00087 0.00000 -0.00230 -0.00240 1.91054 A37 1.90424 0.00464 0.00000 0.00815 0.00832 1.91255 A38 1.93344 -0.00543 0.00000 -0.01321 -0.01319 1.92025 A39 1.89462 -0.00028 0.00000 0.00612 0.00596 1.90059 A40 1.90873 -0.00035 0.00000 -0.00031 -0.00040 1.90833 A41 1.90944 0.00142 0.00000 0.00179 0.00174 1.91118 A42 1.91318 0.00009 0.00000 -0.00233 -0.00229 1.91089 A43 1.86702 0.00712 0.00000 0.00354 0.00359 1.87061 A44 2.23699 0.01877 0.00000 0.02993 0.02990 2.26690 A45 2.17871 -0.02575 0.00000 -0.03329 -0.03333 2.14538 A46 1.86585 0.00847 0.00000 0.00669 0.00620 1.87205 A47 2.23086 0.01804 0.00000 0.01812 0.01831 2.24917 A48 2.18639 -0.02655 0.00000 -0.02498 -0.02477 2.16163 A49 1.84889 -0.01323 0.00000 -0.00736 -0.00754 1.84135 D1 1.02190 0.00148 0.00000 -0.01453 -0.01498 1.00693 D2 -1.03979 0.01779 0.00000 0.04928 0.05002 -0.98977 D3 3.11955 -0.00750 0.00000 -0.02669 -0.02721 3.09234 D4 -2.07844 0.00131 0.00000 -0.00936 -0.00973 -2.08817 D5 2.14305 0.01763 0.00000 0.05445 0.05527 2.19832 D6 0.01921 -0.00766 0.00000 -0.02152 -0.02196 -0.00275 D7 0.02616 0.00038 0.00000 -0.01130 -0.01113 0.01504 D8 -3.11340 0.00085 0.00000 -0.00854 -0.00853 -3.12193 D9 3.12695 0.00022 0.00000 -0.01643 -0.01633 3.11062 D10 -0.01261 0.00069 0.00000 -0.01367 -0.01374 -0.02635 D11 -0.98195 -0.00261 0.00000 0.00333 0.00252 -0.97942 D12 -3.00849 -0.00440 0.00000 0.01200 0.01101 -2.99749 D13 1.16020 -0.00210 0.00000 0.00257 0.00177 1.16197 D14 1.03863 0.00361 0.00000 0.00444 0.00530 1.04393 D15 -0.98791 0.00183 0.00000 0.01310 0.01378 -0.97413 D16 -3.10240 0.00413 0.00000 0.00367 0.00454 -3.09786 D17 -3.13566 0.00177 0.00000 0.00226 0.00232 -3.13334 D18 1.12098 -0.00001 0.00000 0.01092 0.01080 1.13178 D19 -0.99351 0.00229 0.00000 0.00150 0.00157 -0.99194 D20 0.98915 -0.01554 0.00000 -0.04732 -0.04822 0.94093 D21 -1.11299 -0.01470 0.00000 -0.04394 -0.04478 -1.15776 D22 3.06871 -0.01131 0.00000 -0.03688 -0.03768 3.03104 D23 -1.02504 -0.00144 0.00000 0.01399 0.01428 -1.01075 D24 -3.12717 -0.00060 0.00000 0.01738 0.01772 -3.10945 D25 1.05453 0.00279 0.00000 0.02444 0.02483 1.07935 D26 -3.12488 0.00600 0.00000 0.02518 0.02550 -3.09938 D27 1.05617 0.00684 0.00000 0.02857 0.02894 1.08511 D28 -1.04532 0.01023 0.00000 0.03563 0.03604 -1.00928 D29 -1.28613 0.00225 0.00000 -0.02796 -0.02816 -1.31428 D30 0.99358 -0.01711 0.00000 -0.03558 -0.03573 0.95785 D31 3.13174 0.00678 0.00000 -0.00816 -0.00837 3.12337 D32 1.85344 0.00180 0.00000 -0.03072 -0.03075 1.82268 D33 -2.15004 -0.01757 0.00000 -0.03834 -0.03833 -2.18837 D34 -0.01188 0.00632 0.00000 -0.01092 -0.01097 -0.02285 D35 1.06795 0.00020 0.00000 0.00939 0.00916 1.07712 D36 3.00497 0.00095 0.00000 0.02668 0.02567 3.03064 D37 -1.02787 -0.00297 0.00000 -0.01109 -0.01059 -1.03847 D38 -1.13225 0.00138 0.00000 -0.00456 -0.00423 -1.13648 D39 0.80477 0.00213 0.00000 0.01273 0.01228 0.81705 D40 3.05510 -0.00179 0.00000 -0.02504 -0.02399 3.03112 D41 3.13896 -0.00068 0.00000 0.00121 0.00126 3.14022 D42 -1.20721 0.00007 0.00000 0.01850 0.01777 -1.18944 D43 1.04313 -0.00385 0.00000 -0.01926 -0.01849 1.02463 D44 -0.94728 0.01526 0.00000 0.03230 0.03253 -0.91475 D45 1.14269 0.01448 0.00000 0.02805 0.02802 1.17071 D46 -3.04880 0.01227 0.00000 0.02225 0.02232 -3.02648 D47 1.29565 -0.00256 0.00000 0.02513 0.02542 1.32107 D48 -2.89756 -0.00335 0.00000 0.02087 0.02091 -2.87666 D49 -0.80587 -0.00555 0.00000 0.01508 0.01521 -0.79066 D50 -3.12789 -0.00527 0.00000 0.00834 0.00854 -3.11935 D51 -1.03792 -0.00605 0.00000 0.00408 0.00403 -1.03389 D52 1.05377 -0.00826 0.00000 -0.00172 -0.00167 1.05211 D53 -0.00391 -0.00024 0.00000 -0.00413 -0.00425 -0.00816 D54 -2.12617 0.00967 0.00000 0.01837 0.01817 -2.10800 D55 2.00895 -0.00504 0.00000 -0.01724 -0.01704 1.99191 D56 2.16317 -0.01205 0.00000 -0.02970 -0.02987 2.13330 D57 0.04091 -0.00214 0.00000 -0.00720 -0.00745 0.03346 D58 -2.10715 -0.01685 0.00000 -0.04281 -0.04266 -2.14981 D59 -2.03416 0.00575 0.00000 0.02352 0.02376 -2.01040 D60 2.12676 0.01567 0.00000 0.04603 0.04618 2.17294 D61 -0.02130 0.00095 0.00000 0.01042 0.01097 -0.01033 D62 1.69805 0.00605 0.00000 -0.01257 -0.01286 1.68519 D63 -1.41189 0.00164 0.00000 -0.01813 -0.01848 -1.43037 D64 -0.38177 0.00504 0.00000 0.02267 0.02312 -0.35865 D65 2.79147 0.00063 0.00000 0.01710 0.01750 2.80897 D66 -2.52321 -0.00705 0.00000 -0.02531 -0.02548 -2.54869 D67 0.65003 -0.01146 0.00000 -0.03088 -0.03110 0.61893 D68 -1.52535 -0.00872 0.00000 -0.05059 -0.05070 -1.57604 D69 1.62973 -0.00488 0.00000 -0.03646 -0.03653 1.59320 D70 0.31291 -0.00200 0.00000 -0.00874 -0.00885 0.30405 D71 -2.81521 0.00184 0.00000 0.00539 0.00531 -2.80989 D72 2.51518 0.00554 0.00000 0.01646 0.01705 2.53223 D73 -0.61294 0.00938 0.00000 0.03059 0.03122 -0.58172 D74 -0.02037 -0.00074 0.00000 0.01394 0.01377 -0.00660 D75 2.09686 -0.00474 0.00000 0.00261 0.00248 2.09935 D76 -2.09070 -0.00398 0.00000 0.00066 0.00049 -2.09021 D77 -2.11039 0.00357 0.00000 0.01858 0.01862 -2.09177 D78 0.00685 -0.00042 0.00000 0.00725 0.00733 0.01418 D79 2.10247 0.00033 0.00000 0.00530 0.00534 2.10781 D80 2.07781 0.00263 0.00000 0.02122 0.02117 2.09898 D81 -2.08814 -0.00137 0.00000 0.00989 0.00988 -2.07826 D82 0.00748 -0.00061 0.00000 0.00794 0.00790 0.01538 D83 0.59494 -0.01385 0.00000 -0.03691 -0.03685 0.55808 D84 -2.57697 -0.00863 0.00000 -0.03016 -0.03033 -2.60730 D85 -0.56472 0.01151 0.00000 0.03024 0.03038 -0.53433 D86 2.56384 0.00823 0.00000 0.01698 0.01750 2.58134 Item Value Threshold Converged? Maximum Force 0.064059 0.000450 NO RMS Force 0.013873 0.000300 NO Maximum Displacement 0.236383 0.001800 NO RMS Displacement 0.049558 0.001200 NO Predicted change in Energy=-4.030818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778623 2.158829 0.585714 2 6 0 0.897448 1.433181 -0.665978 3 6 0 0.524720 1.360695 1.676643 4 6 0 0.439612 -0.065220 1.390804 5 6 0 -1.393177 0.179684 -0.865392 6 6 0 -1.550758 -0.629022 0.358912 7 6 0 1.711382 -0.520830 0.681143 8 6 0 1.993159 0.371191 -0.542094 9 6 0 -1.485578 -0.827249 -1.997696 10 6 0 -1.677496 -2.063638 -0.116350 11 8 0 -1.198515 -2.109022 -1.445478 12 8 0 -2.124383 -3.023786 0.473565 13 8 0 -1.722989 -0.654725 -3.174038 14 1 0 0.839043 3.253497 0.657720 15 1 0 1.053521 2.062516 -1.565193 16 1 0 0.391561 1.769386 2.687607 17 1 0 0.252307 -0.696659 2.285683 18 1 0 -2.124723 0.998464 -0.997222 19 1 0 -2.375883 -0.339103 1.036845 20 1 0 2.568719 -0.441745 1.391083 21 1 0 1.593126 -1.581958 0.357801 22 1 0 2.988507 0.861414 -0.420644 23 1 0 1.996497 -0.254281 -1.466545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451694 0.000000 3 C 1.375359 2.373195 0.000000 4 C 2.389454 2.585569 1.456771 0.000000 5 C 3.277109 2.618775 3.396331 2.917108 0.000000 6 C 3.639995 3.361069 3.162751 2.311762 1.475723 7 C 2.838964 2.509060 2.437073 1.525974 3.538472 8 C 2.437765 1.530932 2.838702 2.517946 3.407120 9 C 4.551623 3.544267 4.725374 3.971017 1.518079 10 C 4.935043 4.377233 4.448667 3.278313 2.382099 11 O 5.123414 4.189019 4.975552 3.860710 2.369086 12 O 5.941340 5.504050 5.262016 4.021009 3.548195 13 O 5.320703 4.185260 5.713425 5.085483 2.476865 14 H 1.098696 2.251475 2.172488 3.422110 4.092799 15 H 2.170540 1.108607 3.358822 3.693516 3.165614 16 H 2.172427 3.408151 1.098548 2.247174 4.282085 17 H 3.364627 3.696583 2.162832 1.111129 3.661267 18 H 3.504504 3.071191 3.781575 3.661953 1.105865 19 H 4.048962 4.093322 3.422302 2.850844 2.203033 20 H 3.258228 3.246536 2.740122 2.162144 4.601574 21 H 3.835211 3.259318 3.397064 2.167529 3.676628 22 H 2.753112 2.181659 3.273858 3.261419 4.456648 23 H 3.393829 2.167105 3.828042 3.259459 3.469813 6 7 8 9 10 6 C 0.000000 7 C 3.279801 0.000000 8 C 3.790987 1.539937 0.000000 9 C 2.365828 4.182179 3.956848 0.000000 10 C 1.516595 3.807985 4.425309 2.259414 0.000000 11 O 2.360148 3.938575 4.141780 1.424883 1.413528 12 O 2.465175 4.584863 5.432456 3.367488 1.212267 13 O 3.537239 5.164809 4.667910 1.212399 3.366981 14 H 4.568849 3.873896 3.328547 5.395144 5.933303 15 H 4.210561 3.486041 2.188660 3.871024 5.155846 16 H 3.866237 3.318572 3.866657 5.676110 5.180275 17 H 2.639709 2.175860 3.488150 4.624352 3.370836 18 H 2.194822 4.454308 4.190174 2.177770 3.217517 19 H 1.106561 4.106737 4.699584 3.199900 2.188978 20 H 4.250946 1.115929 2.174698 5.298091 4.788866 21 H 3.285132 1.115584 2.187379 3.949224 3.339731 22 H 4.840871 2.180729 1.116148 5.035485 5.515443 23 H 4.006961 2.182865 1.116169 3.568650 4.312195 11 12 13 14 15 11 O 0.000000 12 O 2.318782 0.000000 13 O 2.319046 4.367903 0.000000 14 H 6.109967 6.944068 6.043226 0.000000 15 H 4.742123 6.334514 4.204853 2.530964 0.000000 16 H 5.886662 5.848629 6.686294 2.554069 4.313980 17 H 4.245140 3.787869 5.806213 4.312569 4.804605 18 H 3.273418 4.282722 2.762780 4.075280 3.399417 19 H 3.268139 2.754643 4.272871 4.835934 4.929420 20 H 5.001794 5.434518 6.269326 4.145409 4.160134 21 H 3.364948 3.989003 4.932573 4.903082 4.155872 22 H 5.234972 6.483520 5.663749 3.391921 2.548884 23 H 3.694403 5.330650 4.112234 4.261069 2.503294 16 17 18 19 20 16 H 0.000000 17 H 2.502462 0.000000 18 H 4.528131 4.393311 0.000000 19 H 3.850908 2.931694 2.447364 0.000000 20 H 3.363049 2.496208 5.459542 4.958338 0.000000 21 H 4.254793 2.509637 4.724094 4.214122 1.821960 22 H 4.150876 4.151937 5.147460 5.687020 2.270859 23 H 4.891628 4.161383 4.332907 5.039033 2.920380 21 22 23 21 H 0.000000 22 H 2.919440 0.000000 23 H 2.292089 1.822846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.671161 0.511373 -0.926199 2 6 0 -1.793495 1.270060 -0.053553 3 6 0 -2.428477 -0.842403 -0.928968 4 6 0 -1.353828 -1.277845 -0.047095 5 6 0 0.600854 0.693174 -0.943653 6 6 0 0.733486 -0.776061 -0.904755 7 6 0 -1.627301 -0.787983 1.372006 8 6 0 -1.895633 0.728393 1.374704 9 6 0 1.749869 1.198885 -0.090081 10 6 0 1.916340 -1.052453 0.003279 11 8 0 2.154017 0.122767 0.751897 12 8 0 2.588418 -2.057414 0.092465 13 8 0 2.264043 2.296109 -0.049636 14 1 0 -3.434480 0.974527 -1.566486 15 1 0 -1.940115 2.368746 -0.073569 16 1 0 -3.000095 -1.542299 -1.553634 17 1 0 -1.183433 -2.375830 -0.047884 18 1 0 0.618862 1.150213 -1.950494 19 1 0 0.828333 -1.287197 -1.881597 20 1 0 -2.527657 -1.314875 1.768290 21 1 0 -0.747298 -1.018768 2.017653 22 1 0 -2.915280 0.922594 1.785061 23 1 0 -1.134588 1.240354 2.010740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2456475 0.6221579 0.5194911 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.5386591094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001793 -0.004013 -0.000082 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.857182382085E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0018 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 -0.012908443 -0.021394345 -0.042664776 2 6 0.048706985 0.033443463 0.029977681 3 6 -0.015633101 -0.041806474 -0.007648073 4 6 0.027465451 0.015744611 0.044788228 5 6 -0.029442570 -0.041599782 0.035207420 6 6 0.007670236 0.038160538 -0.053230055 7 6 -0.031961812 0.006987774 -0.024596524 8 6 -0.044763088 -0.013387942 0.002869534 9 6 0.040276739 0.023746137 0.036109778 10 6 0.036760967 0.037544127 0.009927236 11 8 -0.030054840 -0.008520406 -0.009804988 12 8 0.000589742 -0.016303146 -0.007774485 13 8 -0.000252737 -0.014198975 -0.009885178 14 1 -0.006641688 -0.001709918 -0.004829436 15 1 -0.017861703 -0.008165386 -0.003332818 16 1 -0.007381568 -0.003138083 -0.002010179 17 1 -0.011529311 -0.001381453 -0.007943010 18 1 0.022849734 0.012741835 0.001282338 19 1 0.021172859 0.003599141 0.013840041 20 1 -0.000859530 -0.001566315 0.004224139 21 1 0.001758914 -0.002453337 0.000146622 22 1 -0.000778192 0.004201649 -0.002639571 23 1 0.002816954 -0.000543710 -0.002013922 ------------------------------------------------------------------- Cartesian Forces: Max 0.053230055 RMS 0.022241308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044702418 RMS 0.010991784 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 --- -0.10996 -0.01660 0.00107 0.00210 0.00661 Eigenvalues --- 0.00820 0.01008 0.01163 0.01279 0.01565 Eigenvalues --- 0.01605 0.02019 0.02132 0.02262 0.02324 Eigenvalues --- 0.02715 0.03099 0.03116 0.03401 0.03485 Eigenvalues --- 0.03628 0.03675 0.03878 0.03887 0.04398 Eigenvalues --- 0.04517 0.05653 0.06376 0.06536 0.06899 Eigenvalues --- 0.07854 0.09312 0.09505 0.09772 0.10067 Eigenvalues --- 0.10959 0.12800 0.14325 0.15018 0.15421 Eigenvalues --- 0.21819 0.24965 0.25088 0.25228 0.26079 Eigenvalues --- 0.28966 0.30498 0.31346 0.32092 0.33088 Eigenvalues --- 0.33202 0.33409 0.33756 0.33794 0.35236 Eigenvalues --- 0.36051 0.36351 0.37071 0.40341 0.47598 Eigenvalues --- 0.68907 1.20186 1.21103 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 R7 1 0.65941 0.62655 -0.20628 -0.14334 -0.13642 R2 D5 D33 D67 D60 1 0.08664 0.06738 -0.06469 -0.06388 0.06148 RFO step: Lambda0=9.572505332D-04 Lambda=-9.60981012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.05374563 RMS(Int)= 0.00121224 Iteration 2 RMS(Cart)= 0.00138072 RMS(Int)= 0.00062808 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00062807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74330 -0.04069 0.00000 -0.05844 -0.05887 2.68443 R2 2.59905 0.02051 0.00000 0.02631 0.02672 2.62577 R3 2.07624 -0.00239 0.00000 -0.00014 -0.00014 2.07609 R4 4.94877 -0.03479 0.00000 -0.18931 -0.18966 4.75911 R5 2.89304 -0.02378 0.00000 -0.02071 -0.02130 2.87174 R6 2.09496 -0.00445 0.00000 -0.00190 -0.00190 2.09306 R7 2.75290 -0.04034 0.00000 -0.06976 -0.06897 2.68393 R8 2.07595 -0.00212 0.00000 -0.00055 -0.00055 2.07541 R9 4.36860 -0.04177 0.00000 0.10246 0.10254 4.47114 R10 2.88367 -0.02059 0.00000 -0.02593 -0.02520 2.85847 R11 2.09973 -0.00367 0.00000 -0.00345 -0.00345 2.09628 R12 2.78871 -0.04470 0.00000 -0.07877 -0.07932 2.70939 R13 2.86875 -0.01687 0.00000 -0.01008 -0.01023 2.85852 R14 2.08978 -0.00583 0.00000 -0.00442 -0.00442 2.08536 R15 2.86595 -0.01116 0.00000 -0.01596 -0.01580 2.85015 R16 2.09110 -0.00637 0.00000 -0.00615 -0.00615 2.08494 R17 2.91006 -0.00446 0.00000 -0.00478 -0.00459 2.90547 R18 2.10880 0.00192 0.00000 0.00337 0.00337 2.11217 R19 2.10815 0.00210 0.00000 0.00253 0.00253 2.11068 R20 2.10921 0.00086 0.00000 0.00210 0.00210 2.11132 R21 2.10925 0.00198 0.00000 0.00232 0.00232 2.11157 R22 2.69264 -0.01683 0.00000 -0.01208 -0.01212 2.68052 R23 2.29110 0.00762 0.00000 0.00274 0.00274 2.29384 R24 2.67118 -0.01536 0.00000 -0.00091 -0.00092 2.67026 R25 2.29085 0.00891 0.00000 0.00309 0.00309 2.29394 A1 1.99210 0.00307 0.00000 0.01184 0.01148 2.00358 A2 2.15321 -0.00548 0.00000 -0.00364 -0.00346 2.14975 A3 2.13690 0.00240 0.00000 -0.00852 -0.00835 2.12855 A4 1.80629 -0.01232 0.00000 -0.01269 -0.01212 1.79418 A5 1.91300 0.01580 0.00000 0.03094 0.02947 1.94247 A6 2.01212 0.00349 0.00000 0.00700 0.00681 2.01893 A7 1.87565 -0.01441 0.00000 -0.01052 -0.00995 1.86570 A8 1.91039 -0.00155 0.00000 -0.02463 -0.02504 1.88535 A9 1.93764 0.00606 0.00000 0.00645 0.00628 1.94392 A10 2.00773 -0.00085 0.00000 0.00019 0.00096 2.00869 A11 2.13701 0.00381 0.00000 -0.00500 -0.00545 2.13156 A12 2.13843 -0.00297 0.00000 0.00474 0.00428 2.14271 A13 1.95692 -0.01363 0.00000 -0.05693 -0.05667 1.90025 A14 1.91220 0.01762 0.00000 0.05096 0.04796 1.96016 A15 1.99114 0.00251 0.00000 0.02561 0.02411 2.01525 A16 2.02322 -0.01575 0.00000 -0.05917 -0.05882 1.96441 A17 1.64663 0.00180 0.00000 0.01330 0.01440 1.66103 A18 1.92342 0.00482 0.00000 0.02093 0.01945 1.94287 A19 1.86767 0.00206 0.00000 0.04309 0.04321 1.91088 A20 2.01255 -0.01306 0.00000 -0.05425 -0.05459 1.95796 A21 1.80627 -0.00783 0.00000 -0.04376 -0.04418 1.76209 A22 1.82225 0.00558 0.00000 0.01254 0.01319 1.83544 A23 2.01973 0.00369 0.00000 0.01875 0.01888 2.03861 A24 1.94112 0.00874 0.00000 0.02284 0.02074 1.96186 A25 1.71604 0.00984 0.00000 -0.01194 -0.01226 1.70377 A26 2.02921 -0.01189 0.00000 -0.02557 -0.02512 2.00409 A27 1.88035 -0.00993 0.00000 -0.02351 -0.02317 1.85718 A28 1.84141 -0.00104 0.00000 0.01096 0.01049 1.85190 A29 2.03121 0.00236 0.00000 0.02106 0.02063 2.05184 A30 1.95790 0.01015 0.00000 0.02498 0.02399 1.98190 A31 1.92726 0.00009 0.00000 -0.00104 -0.00021 1.92705 A32 1.89998 -0.00367 0.00000 -0.00811 -0.00814 1.89184 A33 1.90757 0.00200 0.00000 0.00783 0.00738 1.91495 A34 1.90046 0.00111 0.00000 0.00400 0.00356 1.90402 A35 1.91787 0.00125 0.00000 0.00074 0.00068 1.91855 A36 1.91054 -0.00085 0.00000 -0.00359 -0.00345 1.90709 A37 1.91255 0.00431 0.00000 0.00976 0.00919 1.92174 A38 1.92025 -0.00470 0.00000 -0.00629 -0.00631 1.91394 A39 1.90059 -0.00007 0.00000 -0.00122 -0.00092 1.89966 A40 1.90833 -0.00065 0.00000 -0.00421 -0.00414 1.90419 A41 1.91118 0.00129 0.00000 0.00435 0.00462 1.91579 A42 1.91089 -0.00017 0.00000 -0.00233 -0.00242 1.90847 A43 1.87061 0.00503 0.00000 0.00361 0.00300 1.87362 A44 2.26690 0.01549 0.00000 0.01923 0.01946 2.28635 A45 2.14538 -0.02041 0.00000 -0.02241 -0.02219 2.12319 A46 1.87205 0.00593 0.00000 0.00387 0.00377 1.87582 A47 2.24917 0.01481 0.00000 0.02711 0.02715 2.27632 A48 2.16163 -0.02083 0.00000 -0.03113 -0.03108 2.13055 A49 1.84135 -0.00851 0.00000 -0.00627 -0.00650 1.83485 D1 1.00693 0.00173 0.00000 0.03392 0.03421 1.04113 D2 -0.98977 0.01765 0.00000 0.03914 0.03937 -0.95040 D3 3.09234 -0.00665 0.00000 -0.00123 -0.00101 3.09133 D4 -2.08817 0.00172 0.00000 0.04164 0.04161 -2.04656 D5 2.19832 0.01764 0.00000 0.04687 0.04677 2.24509 D6 -0.00275 -0.00666 0.00000 0.00649 0.00639 0.00364 D7 0.01504 0.00004 0.00000 0.00846 0.00799 0.02302 D8 -3.12193 0.00071 0.00000 0.02592 0.02547 -3.09646 D9 3.11062 -0.00019 0.00000 0.00096 0.00082 3.11144 D10 -0.02635 0.00048 0.00000 0.01842 0.01831 -0.00805 D11 -0.97942 -0.00274 0.00000 -0.01450 -0.01392 -0.99334 D12 -2.99749 -0.00366 0.00000 -0.02829 -0.02660 -3.02409 D13 1.16197 -0.00155 0.00000 0.00517 0.00474 1.16671 D14 1.04393 0.00331 0.00000 0.01009 0.00953 1.05346 D15 -0.97413 0.00239 0.00000 -0.00370 -0.00316 -0.97729 D16 -3.09786 0.00450 0.00000 0.02977 0.02819 -3.06967 D17 -3.13334 0.00112 0.00000 -0.00257 -0.00262 -3.13595 D18 1.13178 0.00020 0.00000 -0.01636 -0.01530 1.11648 D19 -0.99194 0.00231 0.00000 0.01710 0.01604 -0.97590 D20 0.94093 -0.01554 0.00000 -0.03380 -0.03409 0.90684 D21 -1.15776 -0.01452 0.00000 -0.03082 -0.03078 -1.18855 D22 3.03104 -0.01143 0.00000 -0.02340 -0.02347 3.00757 D23 -1.01075 -0.00144 0.00000 -0.02854 -0.02887 -1.03962 D24 -3.10945 -0.00041 0.00000 -0.02556 -0.02556 -3.13500 D25 1.07935 0.00267 0.00000 -0.01815 -0.01824 1.06111 D26 -3.09938 0.00589 0.00000 0.00427 0.00403 -3.09535 D27 1.08511 0.00691 0.00000 0.00724 0.00734 1.09245 D28 -1.00928 0.01000 0.00000 0.01466 0.01465 -0.99462 D29 -1.31428 0.00122 0.00000 0.03666 0.03684 -1.27745 D30 0.95785 -0.01638 0.00000 -0.04675 -0.04773 0.91012 D31 3.12337 0.00553 0.00000 0.03929 0.03993 -3.11988 D32 1.82268 0.00057 0.00000 0.01915 0.01920 1.84188 D33 -2.18837 -0.01703 0.00000 -0.06426 -0.06537 -2.25374 D34 -0.02285 0.00488 0.00000 0.02178 0.02230 -0.00055 D35 1.07712 0.00030 0.00000 -0.01874 -0.01726 1.05986 D36 3.03064 0.00065 0.00000 -0.02208 -0.02069 3.00996 D37 -1.03847 -0.00325 0.00000 -0.02805 -0.02640 -1.06487 D38 -1.13648 0.00157 0.00000 0.01275 0.01125 -1.12523 D39 0.81705 0.00192 0.00000 0.00941 0.00783 0.82487 D40 3.03112 -0.00198 0.00000 0.00344 0.00211 3.03323 D41 3.14022 -0.00013 0.00000 -0.00066 -0.00069 3.13953 D42 -1.18944 0.00022 0.00000 -0.00400 -0.00412 -1.19356 D43 1.02463 -0.00368 0.00000 -0.00997 -0.00984 1.01480 D44 -0.91475 0.01457 0.00000 0.04732 0.04840 -0.86636 D45 1.17071 0.01370 0.00000 0.04657 0.04760 1.21830 D46 -3.02648 0.01167 0.00000 0.04201 0.04289 -2.98359 D47 1.32107 -0.00169 0.00000 -0.03535 -0.03540 1.28567 D48 -2.87666 -0.00255 0.00000 -0.03611 -0.03620 -2.91286 D49 -0.79066 -0.00459 0.00000 -0.04067 -0.04091 -0.83157 D50 -3.11935 -0.00472 0.00000 -0.03696 -0.03730 3.12654 D51 -1.03389 -0.00558 0.00000 -0.03772 -0.03810 -1.07199 D52 1.05211 -0.00762 0.00000 -0.04228 -0.04280 1.00930 D53 -0.00816 -0.00023 0.00000 0.00409 0.00420 -0.00396 D54 -2.10800 0.00907 0.00000 0.03318 0.03312 -2.07488 D55 1.99191 -0.00502 0.00000 -0.02283 -0.02302 1.96889 D56 2.13330 -0.01139 0.00000 -0.03058 -0.03030 2.10300 D57 0.03346 -0.00209 0.00000 -0.00150 -0.00138 0.03208 D58 -2.14981 -0.01618 0.00000 -0.05751 -0.05753 -2.20734 D59 -2.01040 0.00605 0.00000 0.01908 0.01898 -1.99142 D60 2.17294 0.01535 0.00000 0.04817 0.04789 2.22084 D61 -0.01033 0.00126 0.00000 -0.00784 -0.00825 -0.01858 D62 1.68519 0.00555 0.00000 0.05327 0.05304 1.73823 D63 -1.43037 0.00120 0.00000 0.03488 0.03468 -1.39569 D64 -0.35865 0.00625 0.00000 0.02088 0.02119 -0.33746 D65 2.80897 0.00190 0.00000 0.00250 0.00282 2.81180 D66 -2.54869 -0.00712 0.00000 -0.02389 -0.02461 -2.57330 D67 0.61893 -0.01147 0.00000 -0.04227 -0.04297 0.57596 D68 -1.57604 -0.00891 0.00000 -0.00069 -0.00061 -1.57665 D69 1.59320 -0.00510 0.00000 0.00552 0.00569 1.59889 D70 0.30405 -0.00306 0.00000 -0.01988 -0.02024 0.28381 D71 -2.80989 0.00076 0.00000 -0.01367 -0.01394 -2.82383 D72 2.53223 0.00592 0.00000 0.03144 0.03163 2.56385 D73 -0.58172 0.00974 0.00000 0.03765 0.03793 -0.54379 D74 -0.00660 -0.00056 0.00000 -0.01470 -0.01425 -0.02085 D75 2.09935 -0.00407 0.00000 -0.01900 -0.01892 2.08042 D76 -2.09021 -0.00388 0.00000 -0.02177 -0.02162 -2.11182 D77 -2.09177 0.00319 0.00000 -0.00662 -0.00635 -2.09813 D78 0.01418 -0.00032 0.00000 -0.01093 -0.01103 0.00315 D79 2.10781 -0.00013 0.00000 -0.01370 -0.01372 2.09408 D80 2.09898 0.00280 0.00000 -0.00513 -0.00473 2.09425 D81 -2.07826 -0.00070 0.00000 -0.00944 -0.00941 -2.08766 D82 0.01538 -0.00052 0.00000 -0.01221 -0.01210 0.00327 D83 0.55808 -0.01310 0.00000 -0.04160 -0.04172 0.51636 D84 -2.60730 -0.00850 0.00000 -0.02407 -0.02472 -2.63203 D85 -0.53433 0.01109 0.00000 0.03925 0.03933 -0.49501 D86 2.58134 0.00819 0.00000 0.03454 0.03475 2.61609 Item Value Threshold Converged? Maximum Force 0.044702 0.000450 NO RMS Force 0.010992 0.000300 NO Maximum Displacement 0.273629 0.001800 NO RMS Displacement 0.054047 0.001200 NO Predicted change in Energy=-3.380983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729221 2.126694 0.556009 2 6 0 0.851718 1.402171 -0.659718 3 6 0 0.514767 1.342375 1.682754 4 6 0 0.481524 -0.057414 1.444724 5 6 0 -1.355033 0.198858 -0.816828 6 6 0 -1.548285 -0.600964 0.357296 7 6 0 1.695527 -0.539085 0.681661 8 6 0 1.930076 0.336018 -0.560558 9 6 0 -1.392078 -0.777779 -1.971367 10 6 0 -1.648374 -2.028051 -0.120384 11 8 0 -1.146006 -2.069920 -1.440443 12 8 0 -2.092910 -3.013546 0.431653 13 8 0 -1.578191 -0.601517 -3.157841 14 1 0 0.747985 3.224003 0.606326 15 1 0 0.973346 2.015665 -1.573833 16 1 0 0.361168 1.779847 2.678341 17 1 0 0.289237 -0.688441 2.336567 18 1 0 -2.046553 1.046711 -0.960737 19 1 0 -2.358946 -0.308763 1.046302 20 1 0 2.585952 -0.466583 1.353354 21 1 0 1.550418 -1.603409 0.375594 22 1 0 2.932991 0.821985 -0.481378 23 1 0 1.897170 -0.297234 -1.480604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420540 0.000000 3 C 1.389496 2.367338 0.000000 4 C 2.370970 2.587684 1.420272 0.000000 5 C 3.153625 2.518412 3.324409 2.924592 0.000000 6 C 3.559022 3.287382 3.128832 2.366024 1.433747 7 C 2.838294 2.505950 2.436446 1.512638 3.477923 8 C 2.428023 1.519662 2.836953 2.504844 3.297943 9 C 4.395850 3.392229 4.635052 3.962194 1.512663 10 C 4.834498 4.278757 4.392067 3.296883 2.351640 11 O 5.011374 4.081158 4.914904 3.875980 2.362190 12 O 5.865318 5.418532 5.228698 4.048795 3.524586 13 O 5.153637 4.019930 5.620547 5.071694 2.484098 14 H 1.098622 2.220968 2.180278 3.397295 3.949627 15 H 2.146661 1.107598 3.356929 3.694757 3.048802 16 H 2.181756 3.394985 1.098257 2.216265 4.202509 17 H 3.359904 3.696588 2.145355 1.109303 3.665354 18 H 3.342425 2.935463 3.692672 3.660125 1.103524 19 H 3.963408 4.018228 3.374841 2.879268 2.176412 20 H 3.287597 3.248426 2.769591 2.145782 4.547952 21 H 3.823687 3.254775 3.385097 2.162330 3.621006 22 H 2.763158 2.167976 3.286651 3.239274 4.346029 23 H 3.374511 2.157499 3.821804 3.258697 3.356119 6 7 8 9 10 6 C 0.000000 7 C 3.260577 0.000000 8 C 3.717444 1.537506 0.000000 9 C 2.340584 4.077847 3.777251 0.000000 10 C 1.508236 3.747262 4.311366 2.248335 0.000000 11 O 2.356167 3.862783 4.003126 1.418471 1.413040 12 O 2.474409 4.531856 5.328084 3.356237 1.213902 13 O 3.515264 5.046078 4.464615 1.213848 3.356497 14 H 4.468249 3.881281 3.331578 5.219063 5.818481 15 H 4.115171 3.483611 2.182493 3.681927 5.033644 16 H 3.834256 3.338366 3.877703 5.588837 5.135291 17 H 2.702157 2.176849 3.483561 4.625266 3.403747 18 H 2.168021 4.383536 4.059410 2.185972 3.212305 19 H 1.103304 4.077347 4.625305 3.203300 2.195910 20 H 4.254657 1.117714 2.176557 5.193778 4.747589 21 H 3.256868 1.116924 2.186755 3.853332 3.264748 22 H 4.775981 2.176347 1.117261 4.846187 5.407580 23 H 3.916796 2.185072 1.117397 3.360197 4.173345 11 12 13 14 15 11 O 0.000000 12 O 2.300391 0.000000 13 O 2.300532 4.355145 0.000000 14 H 5.983484 6.856254 5.849329 0.000000 15 H 4.604503 6.222288 3.983599 2.502791 0.000000 16 H 5.835809 5.834957 6.594925 2.555086 4.302483 17 H 4.270153 3.835288 5.803736 4.302488 4.803272 18 H 3.279404 4.292620 2.786267 3.873723 3.230255 19 H 3.279755 2.786471 4.286035 4.725149 4.834484 20 H 4.929858 5.406321 6.140779 4.190059 4.162989 21 H 3.284254 3.907105 4.824639 4.899086 4.151021 22 H 5.091280 6.387848 5.435124 3.424477 2.541366 23 H 3.522066 5.191899 3.870898 4.251471 2.492317 16 17 18 19 20 16 H 0.000000 17 H 2.492876 0.000000 18 H 4.424647 4.397600 0.000000 19 H 3.798007 2.970153 2.441947 0.000000 20 H 3.428076 2.508152 5.394922 4.956934 0.000000 21 H 4.261852 2.504627 4.663381 4.172419 1.822284 22 H 4.185164 4.148690 5.007609 5.622898 2.268718 23 H 4.895957 4.160442 4.198738 4.949738 2.921372 21 22 23 21 H 0.000000 22 H 2.920350 0.000000 23 H 2.296040 1.823192 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598326 0.521776 -0.911105 2 6 0 -1.721614 1.253493 -0.066178 3 6 0 -2.412362 -0.855079 -0.891452 4 6 0 -1.397477 -1.313191 -0.009797 5 6 0 0.552380 0.647226 -0.962719 6 6 0 0.715255 -0.776864 -0.930009 7 6 0 -1.571688 -0.777527 1.394050 8 6 0 -1.782146 0.745224 1.364685 9 6 0 1.669892 1.193156 -0.101744 10 6 0 1.888304 -1.043056 -0.020135 11 8 0 2.122143 0.133841 0.726133 12 8 0 2.586026 -2.029533 0.096507 13 8 0 2.158965 2.302446 -0.040835 14 1 0 -3.333945 0.999805 -1.572409 15 1 0 -1.823716 2.355589 -0.107819 16 1 0 -2.995714 -1.532431 -1.529468 17 1 0 -1.229030 -2.409620 -0.005068 18 1 0 0.518563 1.121479 -1.958563 19 1 0 0.777751 -1.305873 -1.896200 20 1 0 -2.471030 -1.262213 1.847423 21 1 0 -0.671193 -1.025581 2.006501 22 1 0 -2.779750 0.985037 1.806894 23 1 0 -0.982310 1.248822 1.960693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2499729 0.6480762 0.5380402 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.6755581692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003754 -0.004802 -0.001116 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.529553055496E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0011 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 -0.012321023 -0.011842919 -0.028201744 2 6 0.045229267 0.031331519 0.014625612 3 6 -0.011563439 -0.027207191 -0.003226009 4 6 0.029397713 0.007246125 0.044915620 5 6 -0.030740830 -0.026230367 0.016714362 6 6 -0.003425813 0.024747686 -0.037083688 7 6 -0.027123466 0.004062731 -0.023935964 8 6 -0.036957285 -0.016490933 0.002297300 9 6 0.036568075 0.019106691 0.023511661 10 6 0.032372194 0.023482481 0.013535508 11 8 -0.026035009 -0.008050291 -0.009554034 12 8 0.001442439 -0.011621505 -0.006553847 13 8 0.000402177 -0.010840575 -0.006874042 14 1 -0.007888183 -0.001183634 -0.003203568 15 1 -0.015915132 -0.007528414 -0.003923763 16 1 -0.008026139 -0.001778590 -0.001928318 17 1 -0.011576305 -0.002620816 -0.007364255 18 1 0.022392453 0.013833777 0.000731005 19 1 0.020061087 0.002529495 0.016163843 20 1 -0.000473715 -0.001663007 0.003327767 21 1 0.001775045 -0.002001983 0.000222694 22 1 -0.000591280 0.003614354 -0.002796494 23 1 0.002997168 -0.000894635 -0.001399646 ------------------------------------------------------------------- Cartesian Forces: Max 0.045229267 RMS 0.017988363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030278273 RMS 0.008373569 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 --- -0.10915 -0.01259 0.00108 0.00209 0.00654 Eigenvalues --- 0.00781 0.00903 0.01048 0.01165 0.01457 Eigenvalues --- 0.01598 0.01836 0.02016 0.02137 0.02313 Eigenvalues --- 0.02710 0.02896 0.03118 0.03227 0.03430 Eigenvalues --- 0.03627 0.03665 0.03878 0.03904 0.04364 Eigenvalues --- 0.04449 0.05237 0.06375 0.06535 0.06900 Eigenvalues --- 0.07647 0.09305 0.09526 0.09728 0.10060 Eigenvalues --- 0.10950 0.12794 0.14379 0.15268 0.15764 Eigenvalues --- 0.22245 0.24949 0.25146 0.25579 0.26383 Eigenvalues --- 0.29046 0.30505 0.31557 0.32241 0.33088 Eigenvalues --- 0.33202 0.33421 0.33763 0.33793 0.35326 Eigenvalues --- 0.36259 0.36553 0.37093 0.40582 0.48322 Eigenvalues --- 0.69609 1.20185 1.21101 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 R7 1 0.67629 0.61826 -0.19603 -0.13537 -0.12827 R2 D5 D67 D33 D60 1 0.08776 0.06615 -0.06313 -0.06285 0.06024 RFO step: Lambda0=9.596736551D-04 Lambda=-8.09003411D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.05840130 RMS(Int)= 0.00143745 Iteration 2 RMS(Cart)= 0.00160527 RMS(Int)= 0.00075705 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00075705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68443 -0.02212 0.00000 -0.03004 -0.02965 2.65478 R2 2.62577 0.02063 0.00000 0.02574 0.02589 2.65166 R3 2.07609 -0.00146 0.00000 -0.00070 -0.00070 2.07539 R4 4.75911 -0.02758 0.00000 0.10583 0.10576 4.86487 R5 2.87174 -0.01461 0.00000 -0.02522 -0.02461 2.84713 R6 2.09306 -0.00268 0.00000 -0.00399 -0.00399 2.08907 R7 2.68393 -0.02210 0.00000 -0.01930 -0.01956 2.66437 R8 2.07541 -0.00133 0.00000 -0.00059 -0.00059 2.07481 R9 4.47114 -0.03028 0.00000 -0.19631 -0.19646 4.27468 R10 2.85847 -0.01208 0.00000 -0.01196 -0.01236 2.84611 R11 2.09628 -0.00242 0.00000 -0.00125 -0.00125 2.09503 R12 2.70939 -0.02135 0.00000 -0.01002 -0.01010 2.69929 R13 2.85852 -0.01009 0.00000 -0.02308 -0.02269 2.83583 R14 2.08536 -0.00350 0.00000 -0.00766 -0.00766 2.07770 R15 2.85015 -0.00600 0.00000 -0.00331 -0.00349 2.84666 R16 2.08494 -0.00398 0.00000 -0.00575 -0.00575 2.07919 R17 2.90547 -0.00171 0.00000 -0.00642 -0.00612 2.89935 R18 2.11217 0.00151 0.00000 0.00346 0.00346 2.11564 R19 2.11068 0.00162 0.00000 0.00235 0.00235 2.11303 R20 2.11132 0.00084 0.00000 0.00419 0.00419 2.11551 R21 2.11157 0.00157 0.00000 0.00282 0.00282 2.11439 R22 2.68052 -0.00915 0.00000 0.00177 0.00156 2.68209 R23 2.29384 0.00508 0.00000 0.00275 0.00275 2.29659 R24 2.67026 -0.00827 0.00000 -0.00753 -0.00792 2.66234 R25 2.29394 0.00593 0.00000 0.00254 0.00254 2.29648 A1 2.00358 0.00189 0.00000 0.01027 0.01009 2.01367 A2 2.14975 -0.00326 0.00000 -0.00324 -0.00320 2.14655 A3 2.12855 0.00138 0.00000 -0.00758 -0.00751 2.12105 A4 1.79418 -0.01025 0.00000 -0.05915 -0.05782 1.73636 A5 1.94247 0.01315 0.00000 0.05060 0.04712 1.98959 A6 2.01893 0.00321 0.00000 0.02972 0.02732 2.04625 A7 1.86570 -0.01253 0.00000 -0.06094 -0.05992 1.80577 A8 1.88535 -0.00245 0.00000 -0.00251 -0.00194 1.88341 A9 1.94392 0.00529 0.00000 0.02430 0.02194 1.96586 A10 2.00869 -0.00049 0.00000 0.01219 0.01137 2.02006 A11 2.13156 0.00213 0.00000 -0.00968 -0.00931 2.12225 A12 2.14271 -0.00165 0.00000 -0.00274 -0.00236 2.14035 A13 1.90025 -0.01184 0.00000 -0.02408 -0.02336 1.87688 A14 1.96016 0.01411 0.00000 0.03198 0.03020 1.99036 A15 2.01525 0.00225 0.00000 0.00888 0.00855 2.02380 A16 1.96441 -0.01407 0.00000 -0.02331 -0.02254 1.94187 A17 1.66103 0.00129 0.00000 -0.01249 -0.01273 1.64830 A18 1.94287 0.00410 0.00000 0.00833 0.00814 1.95101 A19 1.91088 0.00167 0.00000 -0.04121 -0.04164 1.86924 A20 1.95796 -0.01132 0.00000 -0.02300 -0.02283 1.93513 A21 1.76209 -0.00847 0.00000 -0.03077 -0.02945 1.73264 A22 1.83544 0.00390 0.00000 0.01277 0.01145 1.84689 A23 2.03861 0.00521 0.00000 0.03823 0.03656 2.07517 A24 1.96186 0.00757 0.00000 0.03790 0.03620 1.99806 A25 1.70377 0.00731 0.00000 0.05424 0.05437 1.75814 A26 2.00409 -0.01028 0.00000 -0.05406 -0.05431 1.94979 A27 1.85718 -0.00967 0.00000 -0.05919 -0.05997 1.79721 A28 1.85190 -0.00117 0.00000 -0.00162 -0.00081 1.85110 A29 2.05184 0.00393 0.00000 0.02676 0.02730 2.07914 A30 1.98190 0.00878 0.00000 0.03245 0.02945 2.01134 A31 1.92705 0.00174 0.00000 0.01431 0.01330 1.94036 A32 1.89184 -0.00348 0.00000 -0.00915 -0.00903 1.88281 A33 1.91495 0.00137 0.00000 0.00085 0.00123 1.91618 A34 1.90402 0.00030 0.00000 -0.00459 -0.00444 1.89958 A35 1.91855 0.00064 0.00000 0.00269 0.00307 1.92162 A36 1.90709 -0.00066 0.00000 -0.00448 -0.00464 1.90245 A37 1.92174 0.00432 0.00000 0.01505 0.01512 1.93686 A38 1.91394 -0.00430 0.00000 -0.01755 -0.01737 1.89657 A39 1.89966 0.00020 0.00000 0.00731 0.00698 1.90664 A40 1.90419 -0.00084 0.00000 -0.00108 -0.00129 1.90290 A41 1.91579 0.00088 0.00000 0.00132 0.00139 1.91719 A42 1.90847 -0.00029 0.00000 -0.00523 -0.00520 1.90327 A43 1.87362 0.00297 0.00000 0.00590 0.00593 1.87955 A44 2.28635 0.01210 0.00000 0.02814 0.02811 2.31447 A45 2.12319 -0.01504 0.00000 -0.03399 -0.03402 2.08917 A46 1.87582 0.00367 0.00000 0.00612 0.00532 1.88114 A47 2.27632 0.01170 0.00000 0.01869 0.01903 2.29535 A48 2.13055 -0.01547 0.00000 -0.02521 -0.02482 2.10573 A49 1.83485 -0.00270 0.00000 0.01089 0.01027 1.84512 D1 1.04113 0.00292 0.00000 -0.00456 -0.00491 1.03622 D2 -0.95040 0.01723 0.00000 0.07560 0.07661 -0.87379 D3 3.09133 -0.00521 0.00000 -0.03162 -0.03234 3.05899 D4 -2.04656 0.00278 0.00000 0.00701 0.00680 -2.03976 D5 2.24509 0.01710 0.00000 0.08717 0.08832 2.33341 D6 0.00364 -0.00535 0.00000 -0.02005 -0.02063 -0.01699 D7 0.02302 -0.00028 0.00000 -0.01440 -0.01401 0.00901 D8 -3.09646 0.00061 0.00000 -0.00254 -0.00234 -3.09880 D9 3.11144 -0.00031 0.00000 -0.02567 -0.02540 3.08604 D10 -0.00805 0.00058 0.00000 -0.01382 -0.01373 -0.02177 D11 -0.99334 -0.00298 0.00000 -0.00025 -0.00122 -0.99456 D12 -3.02409 -0.00209 0.00000 0.02370 0.02246 -3.00163 D13 1.16671 -0.00085 0.00000 0.00767 0.00697 1.17368 D14 1.05346 0.00193 0.00000 0.00434 0.00522 1.05868 D15 -0.97729 0.00281 0.00000 0.02829 0.02890 -0.94839 D16 -3.06967 0.00405 0.00000 0.01227 0.01341 -3.05626 D17 -3.13595 -0.00005 0.00000 -0.00186 -0.00191 -3.13786 D18 1.11648 0.00084 0.00000 0.02209 0.02178 1.13826 D19 -0.97590 0.00207 0.00000 0.00606 0.00628 -0.96962 D20 0.90684 -0.01459 0.00000 -0.06917 -0.07042 0.83641 D21 -1.18855 -0.01354 0.00000 -0.06619 -0.06718 -1.25573 D22 3.00757 -0.01075 0.00000 -0.05380 -0.05476 2.95281 D23 -1.03962 -0.00210 0.00000 0.00891 0.00886 -1.03076 D24 -3.13500 -0.00105 0.00000 0.01189 0.01211 -3.12290 D25 1.06111 0.00174 0.00000 0.02428 0.02453 1.08563 D26 -3.09535 0.00551 0.00000 0.03530 0.03546 -3.05989 D27 1.09245 0.00656 0.00000 0.03829 0.03871 1.13116 D28 -0.99462 0.00935 0.00000 0.05067 0.05112 -0.94350 D29 -1.27745 0.00072 0.00000 -0.03059 -0.03059 -1.30804 D30 0.91012 -0.01629 0.00000 -0.05599 -0.05615 0.85397 D31 -3.11988 0.00503 0.00000 -0.00561 -0.00558 -3.12546 D32 1.84188 -0.00012 0.00000 -0.04263 -0.04249 1.79939 D33 -2.25374 -0.01713 0.00000 -0.06803 -0.06805 -2.32179 D34 -0.00055 0.00419 0.00000 -0.01765 -0.01748 -0.01804 D35 1.05986 0.00105 0.00000 0.00936 0.00908 1.06894 D36 3.00996 0.00036 0.00000 0.01964 0.01804 3.02799 D37 -1.06487 -0.00311 0.00000 -0.02316 -0.02179 -1.08666 D38 -1.12523 0.00165 0.00000 0.00256 0.00295 -1.12228 D39 0.82487 0.00096 0.00000 0.01284 0.01190 0.83677 D40 3.03323 -0.00251 0.00000 -0.02995 -0.02792 3.00530 D41 3.13953 0.00061 0.00000 0.00649 0.00649 -3.13716 D42 -1.19356 -0.00008 0.00000 0.01677 0.01544 -1.17811 D43 1.01480 -0.00354 0.00000 -0.02603 -0.02438 0.99042 D44 -0.86636 0.01409 0.00000 0.05053 0.05103 -0.81533 D45 1.21830 0.01335 0.00000 0.04777 0.04786 1.26616 D46 -2.98359 0.01127 0.00000 0.03738 0.03762 -2.94597 D47 1.28567 -0.00153 0.00000 0.02532 0.02558 1.31125 D48 -2.91286 -0.00227 0.00000 0.02257 0.02241 -2.89045 D49 -0.83157 -0.00434 0.00000 0.01217 0.01217 -0.81940 D50 3.12654 -0.00508 0.00000 0.00269 0.00300 3.12954 D51 -1.07199 -0.00582 0.00000 -0.00006 -0.00017 -1.07216 D52 1.00930 -0.00790 0.00000 -0.01046 -0.01041 0.99889 D53 -0.00396 -0.00004 0.00000 -0.00477 -0.00492 -0.00888 D54 -2.07488 0.00854 0.00000 0.03263 0.03242 -2.04245 D55 1.96889 -0.00552 0.00000 -0.03131 -0.03100 1.93789 D56 2.10300 -0.01033 0.00000 -0.04634 -0.04652 2.05648 D57 0.03208 -0.00175 0.00000 -0.00894 -0.00918 0.02290 D58 -2.20734 -0.01581 0.00000 -0.07288 -0.07260 -2.27994 D59 -1.99142 0.00640 0.00000 0.04037 0.04093 -1.95050 D60 2.22084 0.01499 0.00000 0.07778 0.07827 2.29911 D61 -0.01858 0.00093 0.00000 0.01383 0.01485 -0.00372 D62 1.73823 0.00564 0.00000 -0.01258 -0.01289 1.72534 D63 -1.39569 0.00130 0.00000 -0.02018 -0.02051 -1.41620 D64 -0.33746 0.00728 0.00000 0.04153 0.04183 -0.29564 D65 2.81180 0.00295 0.00000 0.03393 0.03421 2.84601 D66 -2.57330 -0.00727 0.00000 -0.04177 -0.04213 -2.61543 D67 0.57596 -0.01160 0.00000 -0.04938 -0.04974 0.52622 D68 -1.57665 -0.00794 0.00000 -0.06462 -0.06461 -1.64126 D69 1.59889 -0.00431 0.00000 -0.05010 -0.05022 1.54867 D70 0.28381 -0.00445 0.00000 -0.02496 -0.02510 0.25871 D71 -2.82383 -0.00082 0.00000 -0.01043 -0.01071 -2.83454 D72 2.56385 0.00642 0.00000 0.03370 0.03503 2.59888 D73 -0.54379 0.01005 0.00000 0.04822 0.04941 -0.49437 D74 -0.02085 -0.00038 0.00000 0.01361 0.01320 -0.00765 D75 2.08042 -0.00354 0.00000 0.00062 0.00029 2.08071 D76 -2.11182 -0.00388 0.00000 -0.00563 -0.00601 -2.11783 D77 -2.09813 0.00264 0.00000 0.01903 0.01904 -2.07909 D78 0.00315 -0.00051 0.00000 0.00604 0.00613 0.00928 D79 2.09408 -0.00086 0.00000 -0.00021 -0.00017 2.09392 D80 2.09425 0.00288 0.00000 0.02571 0.02559 2.11983 D81 -2.08766 -0.00028 0.00000 0.01272 0.01267 -2.07499 D82 0.00327 -0.00062 0.00000 0.00647 0.00638 0.00965 D83 0.51636 -0.01214 0.00000 -0.05750 -0.05769 0.45867 D84 -2.63203 -0.00817 0.00000 -0.05046 -0.05094 -2.68297 D85 -0.49501 0.01059 0.00000 0.05144 0.05181 -0.44319 D86 2.61609 0.00794 0.00000 0.03936 0.04025 2.65633 Item Value Threshold Converged? Maximum Force 0.030278 0.000450 NO RMS Force 0.008374 0.000300 NO Maximum Displacement 0.306120 0.001800 NO RMS Displacement 0.058711 0.001200 NO Predicted change in Energy=-3.165375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712805 2.129460 0.549420 2 6 0 0.901939 1.442227 -0.661176 3 6 0 0.460738 1.319867 1.667447 4 6 0 0.443001 -0.069141 1.426152 5 6 0 -1.360396 0.223383 -0.815061 6 6 0 -1.500655 -0.553657 0.375263 7 6 0 1.627325 -0.570913 0.642613 8 6 0 1.901230 0.317766 -0.577719 9 6 0 -1.361802 -0.760344 -1.948306 10 6 0 -1.550274 -1.992043 -0.069468 11 8 0 -1.102674 -2.045363 -1.404258 12 8 0 -1.930918 -2.997585 0.496943 13 8 0 -1.534201 -0.636674 -3.144944 14 1 0 0.697071 3.225408 0.618725 15 1 0 1.022658 2.051712 -1.575538 16 1 0 0.258518 1.751628 2.656470 17 1 0 0.228403 -0.711414 2.303947 18 1 0 -2.019244 1.090894 -0.963987 19 1 0 -2.260816 -0.265270 1.116587 20 1 0 2.521038 -0.545216 1.316409 21 1 0 1.446791 -1.625384 0.317344 22 1 0 2.927254 0.756260 -0.486983 23 1 0 1.846934 -0.293981 -1.512989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404851 0.000000 3 C 1.403197 2.373208 0.000000 4 C 2.382289 2.617594 1.409923 0.000000 5 C 3.129393 2.574378 3.268279 2.891513 0.000000 6 C 3.482650 3.290930 3.004479 2.262061 1.428402 7 C 2.852551 2.505750 2.446683 1.506098 3.417923 8 C 2.442342 1.506639 2.849560 2.508312 3.271612 9 C 4.346676 3.410652 4.552207 3.888706 1.500655 10 C 4.742503 4.261183 4.246150 3.147630 2.345223 11 O 4.953986 4.090713 4.817095 3.782299 2.358132 12 O 5.768762 5.392425 5.072523 3.882615 3.524412 13 O 5.133114 4.052864 5.564794 5.012618 2.489631 14 H 1.098249 2.204507 2.187866 3.401550 3.911658 15 H 2.148837 1.105487 3.371691 3.720775 3.098397 16 H 2.188331 3.393597 1.097943 2.205203 4.124069 17 H 3.373955 3.726094 2.141311 1.108643 3.623028 18 H 3.291369 2.957776 3.623145 3.622305 1.099471 19 H 3.859901 4.009864 3.197337 2.728539 2.186504 20 H 3.318414 3.237631 2.801178 2.134696 4.494378 21 H 3.832942 3.265670 3.386676 2.158458 3.546911 22 H 2.804210 2.145413 3.323089 3.242358 4.333075 23 H 3.378291 2.152445 3.826384 3.264986 3.322911 6 7 8 9 10 6 C 0.000000 7 C 3.139432 0.000000 8 C 3.638732 1.534270 0.000000 9 C 2.336872 3.960255 3.699757 0.000000 10 C 1.506387 3.553000 4.184067 2.254470 0.000000 11 O 2.355902 3.717066 3.910368 1.419299 1.408848 12 O 2.484495 4.309414 5.179942 3.362793 1.215247 13 O 3.521345 4.934081 4.393607 1.215302 3.360927 14 H 4.378425 3.908707 3.366877 5.168639 5.722409 15 H 4.118335 3.487689 2.184972 3.705707 5.023961 16 H 3.689571 3.365034 3.900570 5.489937 4.971674 17 H 2.595063 2.176408 3.487342 4.540132 3.230604 18 H 2.183363 4.317433 4.014604 2.197316 3.244164 19 H 1.100261 3.928831 4.531361 3.232166 2.212090 20 H 4.130356 1.119546 2.171778 5.077507 4.537570 21 H 3.136781 1.118169 2.187117 3.710749 3.044087 22 H 4.697417 2.174210 1.119481 4.778237 5.270270 23 H 3.852178 2.184386 1.118888 3.271541 4.063027 11 12 13 14 15 11 O 0.000000 12 O 2.281946 0.000000 13 O 2.280484 4.358282 0.000000 14 H 5.925586 6.756241 5.836048 0.000000 15 H 4.618701 6.205980 4.028397 2.509653 0.000000 16 H 5.723592 5.657934 6.524894 2.552795 4.310900 17 H 4.159564 3.626914 5.727370 4.307922 4.828676 18 H 3.296976 4.342554 2.824240 3.799934 3.248128 19 H 3.296163 2.821052 4.338958 4.602369 4.837060 20 H 4.773233 5.148354 6.029676 4.246319 4.165638 21 H 3.104846 3.650221 4.674537 4.917630 4.157394 22 H 4.993076 6.217821 5.376765 3.506137 2.547672 23 H 3.432105 5.061765 3.769985 4.272293 2.487091 16 17 18 19 20 16 H 0.000000 17 H 2.488324 0.000000 18 H 4.328104 4.356561 0.000000 19 H 3.575775 2.793757 2.495261 0.000000 20 H 3.491455 2.501805 5.337717 4.794208 0.000000 21 H 4.276414 2.503278 4.586216 4.029274 1.821784 22 H 4.241958 4.150560 4.980698 5.525490 2.260768 23 H 4.908358 4.166880 4.143261 4.877408 2.919423 21 22 23 21 H 0.000000 22 H 2.917352 0.000000 23 H 2.298449 1.822852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591209 0.519043 -0.872547 2 6 0 -1.769439 1.269978 -0.015578 3 6 0 -2.352011 -0.863611 -0.876114 4 6 0 -1.330359 -1.310526 -0.013342 5 6 0 0.531978 0.668978 -1.000312 6 6 0 0.649415 -0.753881 -0.955448 7 6 0 -1.436150 -0.776769 1.391024 8 6 0 -1.699741 0.734689 1.391038 9 6 0 1.638346 1.198236 -0.135558 10 6 0 1.806202 -1.047788 -0.036392 11 8 0 2.097475 0.130459 0.678974 12 8 0 2.479374 -2.047903 0.116685 13 8 0 2.151518 2.295353 -0.035814 14 1 0 -3.329352 0.975888 -1.545295 15 1 0 -1.876173 2.369839 -0.047453 16 1 0 -2.907839 -1.541852 -1.536813 17 1 0 -1.127585 -2.400404 -0.025079 18 1 0 0.441195 1.164064 -1.977801 19 1 0 0.642850 -1.321750 -1.897816 20 1 0 -2.294194 -1.293361 1.891299 21 1 0 -0.496778 -1.003037 1.953771 22 1 0 -2.676891 0.934766 1.899352 23 1 0 -0.884360 1.262486 1.946461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2446528 0.6755140 0.5562577 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3932476269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.001768 -0.007441 0.000103 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.233973088988E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0005 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 -0.010858645 -0.014003770 -0.017435876 2 6 0.038004521 0.026962592 0.013943199 3 6 -0.007159292 -0.016766464 -0.008923259 4 6 0.024340035 0.004577158 0.040112588 5 6 -0.028942578 -0.024377292 0.018273827 6 6 -0.006351410 0.021624688 -0.034760564 7 6 -0.021023996 0.003977683 -0.020220643 8 6 -0.030490271 -0.014216346 0.000968389 9 6 0.031055759 0.014812894 0.016584606 10 6 0.026111808 0.018609249 0.009966654 11 8 -0.021267900 -0.007578883 -0.007709919 12 8 0.002140114 -0.008405061 -0.004167743 13 8 0.000872017 -0.007627691 -0.004690987 14 1 -0.007352971 -0.001067838 -0.002638665 15 1 -0.013634004 -0.005873981 -0.003739237 16 1 -0.007339491 -0.001078534 -0.002111447 17 1 -0.009328956 -0.002277354 -0.005703070 18 1 0.020044852 0.012056135 0.000351754 19 1 0.017469042 0.002432023 0.012982780 20 1 -0.000305408 -0.002012016 0.002512588 21 1 0.001398354 -0.001447046 -0.000105680 22 1 0.000024144 0.002489617 -0.002621129 23 1 0.002594272 -0.000809767 -0.000868166 ------------------------------------------------------------------- Cartesian Forces: Max 0.040112588 RMS 0.015214522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022330077 RMS 0.006679591 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10919 -0.00840 0.00108 0.00210 0.00658 Eigenvalues --- 0.00822 0.01015 0.01156 0.01351 0.01575 Eigenvalues --- 0.01648 0.02006 0.02128 0.02286 0.02398 Eigenvalues --- 0.02698 0.03068 0.03123 0.03327 0.03422 Eigenvalues --- 0.03625 0.03671 0.03874 0.03884 0.04355 Eigenvalues --- 0.04477 0.05370 0.06372 0.06530 0.06896 Eigenvalues --- 0.07770 0.09302 0.09503 0.09717 0.10050 Eigenvalues --- 0.10925 0.12733 0.14534 0.15213 0.15733 Eigenvalues --- 0.22230 0.24918 0.25125 0.25545 0.26426 Eigenvalues --- 0.29057 0.30489 0.31555 0.32235 0.33088 Eigenvalues --- 0.33203 0.33419 0.33759 0.33788 0.35327 Eigenvalues --- 0.36257 0.36552 0.37091 0.40595 0.48339 Eigenvalues --- 0.69944 1.20183 1.21101 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 R7 1 -0.67548 -0.61649 0.19937 0.13540 0.12759 R2 D5 D67 D33 D60 1 -0.08891 -0.06810 0.06411 0.06364 -0.06231 RFO step: Lambda0=3.129140235D-04 Lambda=-5.93625253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.05727040 RMS(Int)= 0.00142488 Iteration 2 RMS(Cart)= 0.00173586 RMS(Int)= 0.00072745 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00072745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65478 -0.01690 0.00000 -0.01669 -0.01717 2.63761 R2 2.65166 0.00996 0.00000 0.01820 0.01859 2.67025 R3 2.07539 -0.00113 0.00000 -0.00024 -0.00024 2.07515 R4 4.86487 -0.02197 0.00000 -0.20504 -0.20573 4.65914 R5 2.84713 -0.00918 0.00000 -0.00960 -0.01019 2.83695 R6 2.08907 -0.00163 0.00000 -0.00184 -0.00184 2.08723 R7 2.66437 -0.01636 0.00000 -0.02908 -0.02825 2.63612 R8 2.07481 -0.00097 0.00000 -0.00047 -0.00047 2.07434 R9 4.27468 -0.02233 0.00000 0.12333 0.12367 4.39834 R10 2.84611 -0.00813 0.00000 -0.01524 -0.01441 2.83170 R11 2.09503 -0.00139 0.00000 -0.00468 -0.00468 2.09035 R12 2.69929 -0.02145 0.00000 -0.02383 -0.02424 2.67505 R13 2.83583 -0.00668 0.00000 -0.00262 -0.00274 2.83308 R14 2.07770 -0.00255 0.00000 -0.00484 -0.00484 2.07286 R15 2.84666 -0.00450 0.00000 -0.01363 -0.01334 2.83332 R16 2.07919 -0.00268 0.00000 -0.00634 -0.00634 2.07285 R17 2.89935 -0.00206 0.00000 -0.00502 -0.00468 2.89467 R18 2.11564 0.00122 0.00000 0.00310 0.00310 2.11874 R19 2.11303 0.00117 0.00000 0.00213 0.00213 2.11517 R20 2.11551 0.00078 0.00000 0.00226 0.00226 2.11778 R21 2.11439 0.00104 0.00000 0.00156 0.00156 2.11595 R22 2.68209 -0.00669 0.00000 -0.00847 -0.00877 2.67332 R23 2.29659 0.00372 0.00000 0.00153 0.00153 2.29812 R24 2.66234 -0.00570 0.00000 0.00315 0.00296 2.66530 R25 2.29648 0.00434 0.00000 0.00191 0.00191 2.29839 A1 2.01367 0.00216 0.00000 0.00970 0.00937 2.02304 A2 2.14655 -0.00256 0.00000 -0.00273 -0.00259 2.14396 A3 2.12105 0.00037 0.00000 -0.00794 -0.00785 2.11320 A4 1.73636 -0.00815 0.00000 -0.00896 -0.00854 1.72781 A5 1.98959 0.00947 0.00000 0.02362 0.02213 2.01172 A6 2.04625 0.00225 0.00000 0.00973 0.00944 2.05569 A7 1.80577 -0.00940 0.00000 -0.00570 -0.00523 1.80054 A8 1.88341 -0.00219 0.00000 -0.03742 -0.03768 1.84573 A9 1.96586 0.00333 0.00000 0.00726 0.00706 1.97292 A10 2.02006 -0.00012 0.00000 0.00331 0.00418 2.02425 A11 2.12225 0.00122 0.00000 -0.00669 -0.00729 2.11496 A12 2.14035 -0.00114 0.00000 0.00248 0.00182 2.14217 A13 1.87688 -0.00972 0.00000 -0.05838 -0.05787 1.81901 A14 1.99036 0.01056 0.00000 0.03936 0.03565 2.02601 A15 2.02380 0.00199 0.00000 0.02878 0.02706 2.05086 A16 1.94187 -0.01098 0.00000 -0.06020 -0.05984 1.88203 A17 1.64830 0.00125 0.00000 0.00959 0.01046 1.65876 A18 1.95101 0.00282 0.00000 0.02147 0.01979 1.97080 A19 1.86924 0.00124 0.00000 0.04190 0.04154 1.91078 A20 1.93513 -0.00973 0.00000 -0.05757 -0.05747 1.87766 A21 1.73264 -0.00696 0.00000 -0.05763 -0.05767 1.67497 A22 1.84689 0.00344 0.00000 0.00547 0.00601 1.85290 A23 2.07517 0.00374 0.00000 0.02971 0.02974 2.10491 A24 1.99806 0.00585 0.00000 0.02811 0.02498 2.02304 A25 1.75814 0.00628 0.00000 -0.01619 -0.01629 1.74185 A26 1.94979 -0.00921 0.00000 -0.02852 -0.02827 1.92151 A27 1.79721 -0.00819 0.00000 -0.03935 -0.03857 1.75864 A28 1.85110 -0.00004 0.00000 0.00717 0.00633 1.85743 A29 2.07914 0.00307 0.00000 0.03334 0.03222 2.11135 A30 2.01134 0.00642 0.00000 0.03006 0.02821 2.03956 A31 1.94036 0.00063 0.00000 0.00577 0.00678 1.94714 A32 1.88281 -0.00236 0.00000 -0.00867 -0.00866 1.87415 A33 1.91618 0.00135 0.00000 0.00573 0.00510 1.92128 A34 1.89958 0.00039 0.00000 0.00314 0.00255 1.90213 A35 1.92162 0.00068 0.00000 -0.00119 -0.00121 1.92042 A36 1.90245 -0.00078 0.00000 -0.00516 -0.00500 1.89745 A37 1.93686 0.00267 0.00000 0.01060 0.01008 1.94694 A38 1.89657 -0.00284 0.00000 -0.00737 -0.00750 1.88907 A39 1.90664 0.00035 0.00000 0.00125 0.00162 1.90826 A40 1.90290 -0.00066 0.00000 -0.00296 -0.00291 1.89999 A41 1.91719 0.00098 0.00000 0.00299 0.00320 1.92039 A42 1.90327 -0.00059 0.00000 -0.00488 -0.00496 1.89831 A43 1.87955 0.00218 0.00000 0.00382 0.00321 1.88275 A44 2.31447 0.00831 0.00000 0.01018 0.01044 2.32490 A45 2.08917 -0.01049 0.00000 -0.01400 -0.01374 2.07543 A46 1.88114 0.00279 0.00000 0.00397 0.00400 1.88514 A47 2.29535 0.00801 0.00000 0.01998 0.01995 2.31530 A48 2.10573 -0.01089 0.00000 -0.02401 -0.02402 2.08171 A49 1.84512 -0.00337 0.00000 0.00645 0.00590 1.85102 D1 1.03622 0.00223 0.00000 0.04284 0.04304 1.07926 D2 -0.87379 0.01415 0.00000 0.04623 0.04631 -0.82749 D3 3.05899 -0.00476 0.00000 -0.00391 -0.00386 3.05513 D4 -2.03976 0.00272 0.00000 0.05976 0.05968 -1.98007 D5 2.33341 0.01464 0.00000 0.06315 0.06295 2.39637 D6 -0.01699 -0.00426 0.00000 0.01301 0.01279 -0.00420 D7 0.00901 -0.00027 0.00000 0.00669 0.00611 0.01512 D8 -3.09880 0.00119 0.00000 0.03575 0.03517 -3.06363 D9 3.08604 -0.00088 0.00000 -0.00976 -0.01002 3.07602 D10 -0.02177 0.00058 0.00000 0.01930 0.01904 -0.00273 D11 -0.99456 -0.00196 0.00000 -0.01601 -0.01535 -1.00992 D12 -3.00163 -0.00172 0.00000 -0.01638 -0.01455 -3.01618 D13 1.17368 -0.00062 0.00000 0.00653 0.00582 1.17950 D14 1.05868 0.00235 0.00000 0.00439 0.00375 1.06243 D15 -0.94839 0.00259 0.00000 0.00402 0.00455 -0.94384 D16 -3.05626 0.00369 0.00000 0.02693 0.02492 -3.03134 D17 -3.13786 0.00040 0.00000 -0.00734 -0.00736 3.13797 D18 1.13826 0.00065 0.00000 -0.00770 -0.00655 1.13171 D19 -0.96962 0.00174 0.00000 0.01521 0.01382 -0.95580 D20 0.83641 -0.01270 0.00000 -0.03949 -0.03979 0.79663 D21 -1.25573 -0.01171 0.00000 -0.03762 -0.03753 -1.29326 D22 2.95281 -0.00953 0.00000 -0.02814 -0.02813 2.92467 D23 -1.03076 -0.00183 0.00000 -0.03514 -0.03550 -1.06625 D24 -3.12290 -0.00084 0.00000 -0.03327 -0.03324 3.12705 D25 1.08563 0.00133 0.00000 -0.02379 -0.02384 1.06179 D26 -3.05989 0.00465 0.00000 0.00898 0.00866 -3.05123 D27 1.13116 0.00565 0.00000 0.01085 0.01091 1.14207 D28 -0.94350 0.00782 0.00000 0.02033 0.02031 -0.92319 D29 -1.30804 0.00126 0.00000 0.03966 0.03958 -1.26846 D30 0.85397 -0.01300 0.00000 -0.05492 -0.05577 0.79820 D31 -3.12546 0.00452 0.00000 0.04921 0.04988 -3.07559 D32 1.79939 -0.00017 0.00000 0.01008 0.00982 1.80921 D33 -2.32179 -0.01442 0.00000 -0.08451 -0.08552 -2.40731 D34 -0.01804 0.00310 0.00000 0.01963 0.02012 0.00208 D35 1.06894 0.00012 0.00000 -0.01873 -0.01715 1.05180 D36 3.02799 -0.00013 0.00000 -0.02928 -0.02779 3.00021 D37 -1.08666 -0.00265 0.00000 -0.03376 -0.03207 -1.11873 D38 -1.12228 0.00094 0.00000 0.01278 0.01133 -1.11094 D39 0.83677 0.00070 0.00000 0.00223 0.00070 0.83747 D40 3.00530 -0.00183 0.00000 -0.00225 -0.00359 3.00171 D41 -3.13716 0.00021 0.00000 0.00086 0.00091 -3.13626 D42 -1.17811 -0.00004 0.00000 -0.00969 -0.00973 -1.18784 D43 0.99042 -0.00257 0.00000 -0.01417 -0.01402 0.97640 D44 -0.81533 0.01212 0.00000 0.05409 0.05507 -0.76025 D45 1.26616 0.01148 0.00000 0.05590 0.05672 1.32288 D46 -2.94597 0.00992 0.00000 0.04784 0.04849 -2.89748 D47 1.31125 -0.00136 0.00000 -0.04013 -0.03975 1.27150 D48 -2.89045 -0.00199 0.00000 -0.03832 -0.03811 -2.92856 D49 -0.81940 -0.00355 0.00000 -0.04639 -0.04633 -0.86573 D50 3.12954 -0.00406 0.00000 -0.04869 -0.04879 3.08074 D51 -1.07216 -0.00470 0.00000 -0.04688 -0.04715 -1.11931 D52 0.99889 -0.00626 0.00000 -0.05495 -0.05537 0.94352 D53 -0.00888 -0.00019 0.00000 0.00622 0.00635 -0.00253 D54 -2.04245 0.00733 0.00000 0.04177 0.04184 -2.00061 D55 1.93789 -0.00466 0.00000 -0.03860 -0.03893 1.89897 D56 2.05648 -0.00910 0.00000 -0.03706 -0.03693 2.01955 D57 0.02290 -0.00157 0.00000 -0.00150 -0.00144 0.02146 D58 -2.27994 -0.01356 0.00000 -0.08187 -0.08221 -2.36215 D59 -1.95050 0.00569 0.00000 0.03314 0.03307 -1.91743 D60 2.29911 0.01321 0.00000 0.06870 0.06856 2.36767 D61 -0.00372 0.00122 0.00000 -0.01167 -0.01221 -0.01594 D62 1.72534 0.00476 0.00000 0.05435 0.05413 1.77947 D63 -1.41620 0.00138 0.00000 0.03868 0.03863 -1.37757 D64 -0.29564 0.00622 0.00000 0.03053 0.03076 -0.26488 D65 2.84601 0.00284 0.00000 0.01487 0.01526 2.86127 D66 -2.61543 -0.00667 0.00000 -0.03764 -0.03868 -2.65410 D67 0.52622 -0.01005 0.00000 -0.05331 -0.05418 0.47204 D68 -1.64126 -0.00692 0.00000 -0.00166 -0.00165 -1.64291 D69 1.54867 -0.00436 0.00000 0.00067 0.00068 1.54936 D70 0.25871 -0.00369 0.00000 -0.02932 -0.02949 0.22922 D71 -2.83454 -0.00112 0.00000 -0.02699 -0.02715 -2.86169 D72 2.59888 0.00608 0.00000 0.04980 0.05017 2.64905 D73 -0.49437 0.00864 0.00000 0.05213 0.05250 -0.44187 D74 -0.00765 -0.00036 0.00000 -0.01336 -0.01274 -0.02039 D75 2.08071 -0.00265 0.00000 -0.01783 -0.01768 2.06303 D76 -2.11783 -0.00319 0.00000 -0.02380 -0.02359 -2.14142 D77 -2.07909 0.00193 0.00000 -0.00815 -0.00777 -2.08685 D78 0.00928 -0.00037 0.00000 -0.01261 -0.01270 -0.00343 D79 2.09392 -0.00090 0.00000 -0.01858 -0.01862 2.07530 D80 2.11983 0.00224 0.00000 -0.00305 -0.00250 2.11733 D81 -2.07499 -0.00005 0.00000 -0.00752 -0.00744 -2.08243 D82 0.00965 -0.00059 0.00000 -0.01349 -0.01335 -0.00370 D83 0.45867 -0.01044 0.00000 -0.05061 -0.05089 0.40778 D84 -2.68297 -0.00758 0.00000 -0.03734 -0.03798 -2.72095 D85 -0.44319 0.00910 0.00000 0.04883 0.04905 -0.39414 D86 2.65633 0.00744 0.00000 0.04815 0.04840 2.70473 Item Value Threshold Converged? Maximum Force 0.022330 0.000450 NO RMS Force 0.006680 0.000300 NO Maximum Displacement 0.307646 0.001800 NO RMS Displacement 0.058082 0.001200 NO Predicted change in Energy=-2.358907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662423 2.105375 0.530136 2 6 0 0.850262 1.408230 -0.664378 3 6 0 0.457722 1.312884 1.681973 4 6 0 0.487250 -0.068050 1.486776 5 6 0 -1.325225 0.254181 -0.783444 6 6 0 -1.506909 -0.531833 0.379751 7 6 0 1.611568 -0.590552 0.645160 8 6 0 1.834419 0.276529 -0.597778 9 6 0 -1.265393 -0.707611 -1.931916 10 6 0 -1.524448 -1.961086 -0.072914 11 8 0 -1.057123 -2.003035 -1.402996 12 8 0 -1.891127 -2.990348 0.461355 13 8 0 -1.371401 -0.574197 -3.136032 14 1 0 0.595486 3.200481 0.576313 15 1 0 0.929465 1.995692 -1.596349 16 1 0 0.229065 1.770361 2.653241 17 1 0 0.266460 -0.712068 2.358612 18 1 0 -1.925087 1.158046 -0.945931 19 1 0 -2.237868 -0.245660 1.145914 20 1 0 2.538872 -0.570281 1.275047 21 1 0 1.405827 -1.648417 0.342805 22 1 0 2.866481 0.711290 -0.555931 23 1 0 1.744003 -0.348310 -1.522524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395764 0.000000 3 C 1.413037 2.380870 0.000000 4 C 2.381097 2.634130 1.394973 0.000000 5 C 3.017144 2.465512 3.221495 2.922807 0.000000 6 C 3.418110 3.226500 2.993081 2.327502 1.415574 7 C 2.860442 2.507908 2.455485 1.498472 3.373313 8 C 2.447538 1.501249 2.857724 2.505786 3.165174 9 C 4.206074 3.249528 4.484609 3.894644 1.499204 10 C 4.656412 4.164296 4.210404 3.172246 2.334941 11 O 4.855189 3.977487 4.775678 3.805264 2.356002 12 O 5.700152 5.303770 5.052208 3.904868 3.520900 13 O 4.975674 3.869739 5.488163 5.008106 2.494597 14 H 1.098122 2.194628 2.191914 3.394695 3.770777 15 H 2.145991 1.104516 3.381739 3.736341 2.962652 16 H 2.192626 3.394646 1.097694 2.192500 4.065148 17 H 3.382025 3.738309 2.143560 1.106167 3.652343 18 H 3.125925 2.800790 3.550722 3.638783 1.096909 19 H 3.783944 3.943229 3.159529 2.752090 2.192072 20 H 3.351878 3.244576 2.836033 2.122786 4.455151 21 H 3.831279 3.265909 3.385495 2.156389 3.513824 22 H 2.825046 2.136030 3.342491 3.231217 4.222690 23 H 3.376951 2.149563 3.831825 3.273204 3.213938 6 7 8 9 10 6 C 0.000000 7 C 3.130302 0.000000 8 C 3.574001 1.531791 0.000000 9 C 2.330887 3.864185 3.515294 0.000000 10 C 1.499326 3.496940 4.069937 2.257033 0.000000 11 O 2.354768 3.648556 3.769058 1.414658 1.410415 12 O 2.489695 4.249904 5.066946 3.366033 1.216255 13 O 3.518649 4.816201 4.176572 1.216114 3.365944 14 H 4.288224 3.925442 3.385697 5.002726 5.617596 15 H 4.028557 3.489739 2.184401 3.498265 4.898840 16 H 3.671846 3.393761 3.921456 5.421938 4.942714 17 H 2.663308 2.181743 3.489421 4.555790 3.267983 18 H 2.188149 4.254068 3.877134 2.210891 3.263688 19 H 1.096905 3.897161 4.460567 3.260697 2.221980 20 H 4.143836 1.121187 2.172743 4.977540 4.501323 21 H 3.119640 1.119298 2.184903 3.632476 2.976087 22 H 4.641917 2.170764 1.120679 4.580283 5.162863 23 H 3.771042 2.185194 1.119712 3.058294 3.922395 11 12 13 14 15 11 O 0.000000 12 O 2.268513 0.000000 13 O 2.267987 4.364527 0.000000 14 H 5.807354 6.672543 5.647863 0.000000 15 H 4.469198 6.086911 3.777426 2.506695 0.000000 16 H 5.687341 5.653665 6.447801 2.548164 4.312812 17 H 4.191438 3.666787 5.735217 4.311947 4.838724 18 H 3.309789 4.380729 2.846714 3.583581 3.045186 19 H 3.313528 2.849941 4.381069 4.497580 4.751385 20 H 4.707003 5.113092 5.894733 4.299259 4.173646 21 H 3.039686 3.561564 4.579220 4.921686 4.155330 22 H 4.845590 6.113250 5.125334 3.554640 2.546406 23 H 3.255565 4.912261 3.515704 4.279968 2.482593 16 17 18 19 20 16 H 0.000000 17 H 2.500132 0.000000 18 H 4.239026 4.384086 0.000000 19 H 3.524504 2.821317 2.538511 0.000000 20 H 3.565562 2.521522 5.277005 4.789499 0.000000 21 H 4.290796 2.497676 4.542253 3.986128 1.820781 22 H 4.286768 4.156996 4.828127 5.465016 2.258812 23 H 4.921465 4.168773 4.007965 4.794413 2.916761 21 22 23 21 H 0.000000 22 H 2.917097 0.000000 23 H 2.298716 1.821267 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529451 0.531524 -0.855691 2 6 0 -1.683434 1.264522 -0.021949 3 6 0 -2.357431 -0.870788 -0.831096 4 6 0 -1.376623 -1.351018 0.036858 5 6 0 0.481012 0.640497 -1.024207 6 6 0 0.629719 -0.766781 -0.988094 7 6 0 -1.374353 -0.766411 1.416586 8 6 0 -1.569105 0.752614 1.384688 9 6 0 1.562937 1.197110 -0.148290 10 6 0 1.779393 -1.048074 -0.067713 11 8 0 2.073569 0.137401 0.637539 12 8 0 2.467177 -2.034548 0.114219 13 8 0 2.043186 2.307204 -0.021852 14 1 0 -3.234893 1.003953 -1.552134 15 1 0 -1.733354 2.366473 -0.078216 16 1 0 -2.925620 -1.524935 -1.505028 17 1 0 -1.176269 -2.438865 0.029624 18 1 0 0.320030 1.160754 -1.976376 19 1 0 0.572285 -1.364219 -1.906228 20 1 0 -2.225603 -1.231534 1.978809 21 1 0 -0.417647 -1.019398 1.939595 22 1 0 -2.514914 1.008116 1.928826 23 1 0 -0.711465 1.260033 1.895309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2393274 0.7037558 0.5742494 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9596517456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.003256 -0.007177 -0.000046 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.583425554794E-03 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0000 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 -0.009707802 -0.013267215 -0.011100758 2 6 0.032611671 0.025126936 0.010083713 3 6 -0.005548700 -0.011273568 -0.009862615 4 6 0.023274766 0.004573489 0.035004883 5 6 -0.027530092 -0.019382669 0.013286935 6 6 -0.008244478 0.018502351 -0.030739809 7 6 -0.017988161 0.002475812 -0.017133834 8 6 -0.024629395 -0.013048407 0.001415803 9 6 0.026016159 0.011064451 0.012760970 10 6 0.022185454 0.012074662 0.009449052 11 8 -0.017570640 -0.006649682 -0.006963773 12 8 0.002278218 -0.005769572 -0.002857184 13 8 0.001266359 -0.005244372 -0.003510337 14 1 -0.006846960 -0.001192071 -0.001829462 15 1 -0.011813154 -0.005058918 -0.003088406 16 1 -0.006511625 -0.000901890 -0.001882454 17 1 -0.008458985 -0.002120922 -0.004770344 18 1 0.017966119 0.010432922 0.001007199 19 1 0.015919610 0.001826782 0.012110159 20 1 -0.000006907 -0.001967877 0.001702774 21 1 0.001104649 -0.001100202 -0.000007962 22 1 0.000111481 0.001853786 -0.002549022 23 1 0.002122412 -0.000953828 -0.000525529 ------------------------------------------------------------------- Cartesian Forces: Max 0.035004883 RMS 0.013028621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017488848 RMS 0.005451785 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 --- -0.10912 0.00045 0.00137 0.00216 0.00678 Eigenvalues --- 0.00826 0.01014 0.01155 0.01377 0.01561 Eigenvalues --- 0.01650 0.01999 0.02121 0.02291 0.02421 Eigenvalues --- 0.02688 0.03055 0.03103 0.03299 0.03399 Eigenvalues --- 0.03623 0.03666 0.03861 0.03865 0.04339 Eigenvalues --- 0.04458 0.05292 0.06369 0.06526 0.06891 Eigenvalues --- 0.07734 0.09284 0.09476 0.09700 0.10029 Eigenvalues --- 0.10901 0.12682 0.14609 0.15175 0.15666 Eigenvalues --- 0.22232 0.24871 0.25105 0.25505 0.26375 Eigenvalues --- 0.29022 0.30469 0.31534 0.32231 0.33088 Eigenvalues --- 0.33203 0.33418 0.33758 0.33787 0.35327 Eigenvalues --- 0.36257 0.36555 0.37090 0.40601 0.48345 Eigenvalues --- 0.69998 1.20181 1.21100 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 R7 1 -0.67103 -0.61847 0.20070 0.13470 0.12759 R2 D5 D33 D67 D60 1 -0.09021 -0.06936 0.06639 0.06593 -0.06418 RFO step: Lambda0=8.255890925D-05 Lambda=-4.76248667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.08270888 RMS(Int)= 0.00218228 Iteration 2 RMS(Cart)= 0.00242511 RMS(Int)= 0.00136869 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00136869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63761 -0.01293 0.00000 -0.03570 -0.03615 2.60147 R2 2.67025 0.00570 0.00000 0.02165 0.02201 2.69226 R3 2.07515 -0.00085 0.00000 -0.00004 -0.00004 2.07511 R4 4.65914 -0.01746 0.00000 -0.12491 -0.12582 4.53332 R5 2.83695 -0.00572 0.00000 -0.01354 -0.01392 2.82303 R6 2.08723 -0.00093 0.00000 -0.00335 -0.00335 2.08388 R7 2.63612 -0.01156 0.00000 -0.02983 -0.02906 2.60706 R8 2.07434 -0.00069 0.00000 -0.00016 -0.00016 2.07418 R9 4.39834 -0.01690 0.00000 -0.06300 -0.06246 4.33588 R10 2.83170 -0.00489 0.00000 -0.01269 -0.01204 2.81967 R11 2.09035 -0.00084 0.00000 -0.00346 -0.00346 2.08689 R12 2.67505 -0.01749 0.00000 -0.05761 -0.05741 2.61764 R13 2.83308 -0.00409 0.00000 -0.00830 -0.00785 2.82523 R14 2.07286 -0.00138 0.00000 -0.00625 -0.00625 2.06661 R15 2.83332 -0.00223 0.00000 -0.00618 -0.00609 2.82723 R16 2.07285 -0.00167 0.00000 -0.00593 -0.00593 2.06692 R17 2.89467 -0.00170 0.00000 -0.00860 -0.00823 2.88644 R18 2.11874 0.00092 0.00000 0.00445 0.00445 2.12319 R19 2.11517 0.00084 0.00000 0.00324 0.00324 2.11841 R20 2.11778 0.00073 0.00000 0.00469 0.00469 2.12247 R21 2.11595 0.00079 0.00000 0.00282 0.00282 2.11877 R22 2.67332 -0.00383 0.00000 -0.00221 -0.00288 2.67044 R23 2.29812 0.00279 0.00000 0.00276 0.00276 2.30088 R24 2.66530 -0.00359 0.00000 -0.00071 -0.00153 2.66377 R25 2.29839 0.00294 0.00000 0.00281 0.00281 2.30120 A1 2.02304 0.00189 0.00000 0.01825 0.01710 2.04015 A2 2.14396 -0.00190 0.00000 -0.00704 -0.00649 2.13747 A3 2.11320 -0.00003 0.00000 -0.01252 -0.01205 2.10115 A4 1.72781 -0.00661 0.00000 -0.04754 -0.04586 1.68195 A5 2.01172 0.00735 0.00000 0.04820 0.04353 2.05526 A6 2.05569 0.00187 0.00000 0.02844 0.02543 2.08112 A7 1.80054 -0.00751 0.00000 -0.05351 -0.05216 1.74838 A8 1.84573 -0.00227 0.00000 -0.03606 -0.03569 1.81004 A9 1.97292 0.00247 0.00000 0.02101 0.01773 1.99065 A10 2.02425 0.00044 0.00000 0.01441 0.01439 2.03863 A11 2.11496 0.00047 0.00000 -0.01181 -0.01195 2.10302 A12 2.14217 -0.00100 0.00000 -0.00431 -0.00454 2.13763 A13 1.81901 -0.00815 0.00000 -0.06904 -0.06767 1.75135 A14 2.02601 0.00767 0.00000 0.04653 0.04020 2.06621 A15 2.05086 0.00151 0.00000 0.02759 0.02530 2.07617 A16 1.88203 -0.00896 0.00000 -0.07596 -0.07478 1.80725 A17 1.65876 0.00121 0.00000 0.01068 0.01136 1.67012 A18 1.97080 0.00189 0.00000 0.02118 0.01900 1.98980 A19 1.91078 0.00099 0.00000 0.00395 0.00332 1.91409 A20 1.87766 -0.00833 0.00000 -0.07478 -0.07405 1.80361 A21 1.67497 -0.00608 0.00000 -0.07089 -0.06903 1.60595 A22 1.85290 0.00292 0.00000 0.01661 0.01503 1.86793 A23 2.10491 0.00321 0.00000 0.05144 0.04894 2.15385 A24 2.02304 0.00431 0.00000 0.04371 0.03710 2.06013 A25 1.74185 0.00515 0.00000 0.03769 0.03828 1.78013 A26 1.92151 -0.00804 0.00000 -0.07886 -0.07902 1.84250 A27 1.75864 -0.00719 0.00000 -0.07911 -0.07906 1.67959 A28 1.85743 0.00039 0.00000 0.01038 0.01033 1.86776 A29 2.11135 0.00250 0.00000 0.04425 0.04318 2.15453 A30 2.03956 0.00490 0.00000 0.03939 0.03232 2.07188 A31 1.94714 0.00049 0.00000 0.01517 0.01512 1.96225 A32 1.87415 -0.00153 0.00000 -0.00980 -0.00959 1.86455 A33 1.92128 0.00092 0.00000 0.00269 0.00240 1.92369 A34 1.90213 0.00003 0.00000 -0.00067 -0.00097 1.90116 A35 1.92042 0.00075 0.00000 0.00013 0.00040 1.92082 A36 1.89745 -0.00076 0.00000 -0.00838 -0.00839 1.88906 A37 1.94694 0.00182 0.00000 0.01841 0.01722 1.96417 A38 1.88907 -0.00215 0.00000 -0.01491 -0.01476 1.87431 A39 1.90826 0.00054 0.00000 0.00463 0.00501 1.91327 A40 1.89999 -0.00050 0.00000 -0.00239 -0.00217 1.89782 A41 1.92039 0.00080 0.00000 0.00236 0.00270 1.92309 A42 1.89831 -0.00063 0.00000 -0.00908 -0.00925 1.88906 A43 1.88275 0.00143 0.00000 0.00336 0.00303 1.88578 A44 2.32490 0.00582 0.00000 0.02068 0.02079 2.34570 A45 2.07543 -0.00728 0.00000 -0.02424 -0.02410 2.05133 A46 1.88514 0.00187 0.00000 0.00385 0.00303 1.88817 A47 2.31530 0.00561 0.00000 0.02221 0.02258 2.33788 A48 2.08171 -0.00755 0.00000 -0.02642 -0.02598 2.05573 A49 1.85102 -0.00272 0.00000 0.00855 0.00661 1.85763 D1 1.07926 0.00205 0.00000 0.02981 0.02947 1.10873 D2 -0.82749 0.01194 0.00000 0.10195 0.10281 -0.72468 D3 3.05513 -0.00416 0.00000 -0.03257 -0.03322 3.02191 D4 -1.98007 0.00269 0.00000 0.04828 0.04779 -1.93228 D5 2.39637 0.01259 0.00000 0.12043 0.12113 2.51749 D6 -0.00420 -0.00352 0.00000 -0.01409 -0.01490 -0.01910 D7 0.01512 -0.00033 0.00000 -0.00577 -0.00630 0.00882 D8 -3.06363 0.00121 0.00000 0.02395 0.02341 -3.04022 D9 3.07602 -0.00106 0.00000 -0.02365 -0.02397 3.05205 D10 -0.00273 0.00048 0.00000 0.00607 0.00574 0.00301 D11 -1.00992 -0.00130 0.00000 -0.00821 -0.00764 -1.01756 D12 -3.01618 -0.00077 0.00000 0.01039 0.01161 -3.00457 D13 1.17950 -0.00040 0.00000 0.01520 0.01427 1.19377 D14 1.06243 0.00192 0.00000 0.01015 0.00996 1.07239 D15 -0.94384 0.00245 0.00000 0.02874 0.02922 -0.91462 D16 -3.03134 0.00282 0.00000 0.03356 0.03188 -2.99947 D17 3.13797 0.00035 0.00000 -0.00569 -0.00543 3.13254 D18 1.13171 0.00087 0.00000 0.01290 0.01382 1.14553 D19 -0.95580 0.00124 0.00000 0.01771 0.01649 -0.93931 D20 0.79663 -0.01098 0.00000 -0.09225 -0.09344 0.70318 D21 -1.29326 -0.01009 0.00000 -0.09085 -0.09153 -1.38479 D22 2.92467 -0.00840 0.00000 -0.07397 -0.07482 2.84986 D23 -1.06625 -0.00185 0.00000 -0.02505 -0.02503 -1.09128 D24 3.12705 -0.00096 0.00000 -0.02365 -0.02312 3.10393 D25 1.06179 0.00073 0.00000 -0.00677 -0.00641 1.05539 D26 -3.05123 0.00398 0.00000 0.03832 0.03822 -3.01301 D27 1.14207 0.00487 0.00000 0.03973 0.04014 1.18220 D28 -0.92319 0.00656 0.00000 0.05661 0.05685 -0.86634 D29 -1.26846 0.00135 0.00000 0.02235 0.02231 -1.24616 D30 0.79820 -0.01120 0.00000 -0.09424 -0.09530 0.70290 D31 -3.07559 0.00419 0.00000 0.04015 0.04072 -3.03487 D32 1.80921 -0.00015 0.00000 -0.00817 -0.00831 1.80090 D33 -2.40731 -0.01270 0.00000 -0.12476 -0.12592 -2.53323 D34 0.00208 0.00269 0.00000 0.00964 0.01010 0.01218 D35 1.05180 -0.00009 0.00000 -0.01229 -0.01071 1.04109 D36 3.00021 0.00006 0.00000 -0.00939 -0.00962 2.99059 D37 -1.11873 -0.00213 0.00000 -0.04605 -0.04203 -1.16076 D38 -1.11094 0.00014 0.00000 0.01129 0.00953 -1.10141 D39 0.83747 0.00029 0.00000 0.01418 0.01063 0.84810 D40 3.00171 -0.00191 0.00000 -0.02248 -0.02179 2.97993 D41 -3.13626 -0.00010 0.00000 0.00351 0.00335 -3.13291 D42 -1.18784 0.00006 0.00000 0.00640 0.00444 -1.18340 D43 0.97640 -0.00214 0.00000 -0.03026 -0.02797 0.94843 D44 -0.76025 0.01083 0.00000 0.09344 0.09464 -0.66561 D45 1.32288 0.01019 0.00000 0.09528 0.09612 1.41900 D46 -2.89748 0.00890 0.00000 0.08100 0.08186 -2.81562 D47 1.27150 -0.00119 0.00000 -0.01958 -0.01923 1.25227 D48 -2.92856 -0.00183 0.00000 -0.01774 -0.01775 -2.94631 D49 -0.86573 -0.00313 0.00000 -0.03201 -0.03201 -0.89774 D50 3.08074 -0.00356 0.00000 -0.03690 -0.03692 3.04383 D51 -1.11931 -0.00421 0.00000 -0.03506 -0.03544 -1.15475 D52 0.94352 -0.00550 0.00000 -0.04933 -0.04969 0.89382 D53 -0.00253 -0.00013 0.00000 0.00023 0.00009 -0.00243 D54 -2.00061 0.00644 0.00000 0.06779 0.06775 -1.93286 D55 1.89897 -0.00441 0.00000 -0.05368 -0.05373 1.84523 D56 2.01955 -0.00783 0.00000 -0.07645 -0.07681 1.94273 D57 0.02146 -0.00126 0.00000 -0.00889 -0.00915 0.01231 D58 -2.36215 -0.01211 0.00000 -0.13036 -0.13064 -2.49278 D59 -1.91743 0.00516 0.00000 0.05932 0.05992 -1.85751 D60 2.36767 0.01173 0.00000 0.12688 0.12758 2.49525 D61 -0.01594 0.00087 0.00000 0.00541 0.00610 -0.00984 D62 1.77947 0.00408 0.00000 0.03762 0.03763 1.81710 D63 -1.37757 0.00145 0.00000 0.02166 0.02168 -1.35590 D64 -0.26488 0.00553 0.00000 0.06116 0.06182 -0.20305 D65 2.86127 0.00290 0.00000 0.04520 0.04587 2.90714 D66 -2.65410 -0.00620 0.00000 -0.07201 -0.07321 -2.72732 D67 0.47204 -0.00883 0.00000 -0.08797 -0.08916 0.38288 D68 -1.64291 -0.00612 0.00000 -0.06092 -0.06117 -1.70408 D69 1.54936 -0.00409 0.00000 -0.05111 -0.05152 1.49784 D70 0.22922 -0.00343 0.00000 -0.04612 -0.04642 0.18280 D71 -2.86169 -0.00140 0.00000 -0.03632 -0.03677 -2.89847 D72 2.64905 0.00580 0.00000 0.07264 0.07433 2.72338 D73 -0.44187 0.00784 0.00000 0.08245 0.08398 -0.35789 D74 -0.02039 -0.00013 0.00000 -0.00181 -0.00139 -0.02178 D75 2.06303 -0.00199 0.00000 -0.01051 -0.01054 2.05249 D76 -2.14142 -0.00258 0.00000 -0.02163 -0.02152 -2.16294 D77 -2.08685 0.00145 0.00000 0.00153 0.00192 -2.08493 D78 -0.00343 -0.00041 0.00000 -0.00717 -0.00723 -0.01066 D79 2.07530 -0.00100 0.00000 -0.01829 -0.01821 2.05709 D80 2.11733 0.00190 0.00000 0.01208 0.01250 2.12983 D81 -2.08243 0.00004 0.00000 0.00338 0.00334 -2.07908 D82 -0.00370 -0.00055 0.00000 -0.00774 -0.00764 -0.01133 D83 0.40778 -0.00902 0.00000 -0.09271 -0.09290 0.31489 D84 -2.72095 -0.00696 0.00000 -0.07984 -0.08046 -2.80141 D85 -0.39414 0.00802 0.00000 0.08625 0.08668 -0.30747 D86 2.70473 0.00670 0.00000 0.07950 0.08031 2.78504 Item Value Threshold Converged? Maximum Force 0.017489 0.000450 NO RMS Force 0.005452 0.000300 NO Maximum Displacement 0.368606 0.001800 NO RMS Displacement 0.083404 0.001200 NO Predicted change in Energy=-3.055605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603976 2.081492 0.510948 2 6 0 0.829912 1.407263 -0.667822 3 6 0 0.415465 1.289715 1.680254 4 6 0 0.487799 -0.078994 1.523132 5 6 0 -1.296208 0.299422 -0.752457 6 6 0 -1.468143 -0.467375 0.388255 7 6 0 1.534342 -0.634554 0.616229 8 6 0 1.742205 0.224924 -0.629226 9 6 0 -1.145761 -0.648654 -1.898620 10 6 0 -1.408869 -1.901141 -0.034989 11 8 0 -0.963748 -1.947173 -1.371678 12 8 0 -1.704904 -2.953599 0.501291 13 8 0 -1.176344 -0.532105 -3.110218 14 1 0 0.475694 3.171320 0.551449 15 1 0 0.867453 1.973313 -1.613453 16 1 0 0.137545 1.759789 2.632374 17 1 0 0.246740 -0.729284 2.382535 18 1 0 -1.823171 1.241090 -0.930045 19 1 0 -2.137796 -0.188442 1.206840 20 1 0 2.491846 -0.663028 1.203362 21 1 0 1.273132 -1.683709 0.320070 22 1 0 2.795875 0.613854 -0.627454 23 1 0 1.597683 -0.392503 -1.553888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376637 0.000000 3 C 1.424683 2.387267 0.000000 4 C 2.388663 2.669509 1.379595 0.000000 5 C 2.895283 2.398929 3.135057 2.916193 0.000000 6 C 3.287165 3.148114 2.881771 2.294449 1.385194 7 C 2.872902 2.512772 2.467153 1.492103 3.279881 8 C 2.458130 1.493885 2.868400 2.509690 3.041823 9 C 4.039962 3.105631 4.359247 3.834243 1.495049 10 C 4.495659 4.044521 4.056083 3.057010 2.317310 11 O 4.715101 3.868446 4.657678 3.738584 2.353966 12 O 5.539237 5.177763 4.887906 3.757055 3.510136 13 O 4.807625 3.708302 5.366703 4.943947 2.502967 14 H 1.098100 2.173475 2.195054 3.392470 3.617680 15 H 2.143409 1.102742 3.394128 3.767528 2.867866 16 H 2.195792 3.390419 1.097607 2.175825 3.955426 17 H 3.395720 3.769562 2.144301 1.104337 3.642403 18 H 2.945128 2.671184 3.439115 3.619569 1.093603 19 H 3.626869 3.855895 2.988011 2.646842 2.187493 20 H 3.402334 3.247993 2.889981 2.111766 4.370456 21 H 3.828961 3.275131 3.380377 2.153885 3.418279 22 H 2.873037 2.120410 3.383587 3.229903 4.106049 23 H 3.372187 2.147962 3.832384 3.286059 3.081502 6 7 8 9 10 6 C 0.000000 7 C 3.015764 0.000000 8 C 3.438150 1.527438 0.000000 9 C 2.316590 3.675271 3.273354 0.000000 10 C 1.496106 3.269681 3.847406 2.260767 0.000000 11 O 2.354056 3.451840 3.548439 1.413134 1.409606 12 O 2.500028 3.985460 4.823239 3.374164 1.217744 13 O 3.511218 4.609199 3.904656 1.217575 3.374220 14 H 4.128588 3.950900 3.417499 4.819145 5.442917 15 H 3.926678 3.495310 2.188780 3.317991 4.762834 16 H 3.546063 3.427646 3.945729 5.289364 4.786295 17 H 2.643212 2.187859 3.495373 4.502649 3.155742 18 H 2.186965 4.145105 3.719542 2.228936 3.293385 19 H 1.093765 3.745989 4.312356 3.292386 2.237590 20 H 4.047739 1.123543 2.169977 4.780657 4.275747 21 H 2.999784 1.121012 2.182675 3.441652 2.714125 22 H 4.514706 2.167195 1.123161 4.329698 4.935189 23 H 3.629988 2.184493 1.121206 2.776857 3.690853 11 12 13 14 15 11 O 0.000000 12 O 2.251714 0.000000 13 O 2.251697 4.380184 0.000000 14 H 5.654148 6.501704 5.463734 0.000000 15 H 4.333817 5.946732 3.562938 2.505095 0.000000 16 H 5.566583 5.491097 6.321111 2.537127 4.313399 17 H 4.128274 3.506503 5.677533 4.315091 4.863871 18 H 3.331467 4.433748 2.883706 3.347446 2.871003 19 H 3.334708 2.886396 4.436157 4.306724 4.653898 20 H 4.496775 4.832424 5.663897 4.380877 4.186095 21 H 2.816924 3.242555 4.369554 4.925521 4.156548 22 H 4.609501 5.853016 4.822433 3.648793 2.557173 23 H 3.001854 4.657258 3.183845 4.288606 2.476664 16 17 18 19 20 16 H 0.000000 17 H 2.503963 0.000000 18 H 4.099303 4.374939 0.000000 19 H 3.317368 2.713076 2.590140 0.000000 20 H 3.668086 2.536797 5.176530 4.653905 0.000000 21 H 4.300464 2.493626 4.438956 3.828396 1.818586 22 H 4.359629 4.166790 4.671250 5.324418 2.252720 23 H 4.928403 4.175391 3.841881 4.649415 2.911209 21 22 23 21 H 0.000000 22 H 2.914677 0.000000 23 H 2.298753 1.818433 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468821 0.545820 -0.788505 2 6 0 -1.625474 1.275306 0.018802 3 6 0 -2.322195 -0.871016 -0.760251 4 6 0 -1.355357 -1.379745 0.082187 5 6 0 0.411084 0.632148 -1.073737 6 6 0 0.543294 -0.746299 -1.039583 7 6 0 -1.189509 -0.758493 1.428631 8 6 0 -1.360898 0.758936 1.395412 9 6 0 1.472480 1.195846 -0.184437 10 6 0 1.677936 -1.054477 -0.114409 11 8 0 2.030353 0.132103 0.559994 12 8 0 2.341062 -2.051563 0.106915 13 8 0 1.935936 2.308263 -0.010578 14 1 0 -3.160778 1.018600 -1.498082 15 1 0 -1.626075 2.375495 -0.056199 16 1 0 -2.896586 -1.504249 -1.448606 17 1 0 -1.140897 -2.462779 0.057583 18 1 0 0.147813 1.189575 -1.977025 19 1 0 0.386393 -1.388703 -1.910800 20 1 0 -1.982409 -1.200419 2.090719 21 1 0 -0.187713 -1.022923 1.856590 22 1 0 -2.242707 1.036475 2.033280 23 1 0 -0.451088 1.260353 1.817228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2337934 0.7622672 0.6103079 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.3089099253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.000081 -0.016376 0.001880 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.294738527693E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9994 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 -0.008299307 -0.008289415 0.003175996 2 6 0.026580997 0.015823150 0.001130982 3 6 -0.002862417 -0.001087615 -0.010281392 4 6 0.020469894 0.001061778 0.026635793 5 6 -0.022119737 -0.003703856 -0.007361742 6 6 -0.014305723 0.002058039 -0.008409992 7 6 -0.011483483 0.001389050 -0.011141635 8 6 -0.015833774 -0.008954886 0.000562863 9 6 0.018344707 0.005981959 0.005195549 10 6 0.014806748 0.003988988 0.006861986 11 8 -0.012201530 -0.004405168 -0.005003325 12 8 0.002594828 -0.002116294 -0.000823815 13 8 0.001656117 -0.002072794 -0.001092345 14 1 -0.005638326 -0.000820244 -0.000750672 15 1 -0.008280529 -0.003256121 -0.002435528 16 1 -0.004966272 -0.000257096 -0.001507838 17 1 -0.005751748 -0.001550217 -0.002925335 18 1 0.013606641 0.008027493 0.000487985 19 1 0.011864002 0.001057386 0.009550822 20 1 0.000071500 -0.001987823 0.000652483 21 1 0.000488003 -0.000636798 -0.000155009 22 1 0.000196027 0.000723804 -0.002245168 23 1 0.001063383 -0.000973320 -0.000120664 ------------------------------------------------------------------- Cartesian Forces: Max 0.026635793 RMS 0.008810692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009067032 RMS 0.003315289 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10875 0.00044 0.00138 0.00215 0.00683 Eigenvalues --- 0.00818 0.01014 0.01124 0.01364 0.01551 Eigenvalues --- 0.01641 0.01973 0.02091 0.02277 0.02589 Eigenvalues --- 0.02682 0.02800 0.03052 0.03128 0.03346 Eigenvalues --- 0.03617 0.03674 0.03838 0.03855 0.04270 Eigenvalues --- 0.04379 0.05055 0.06356 0.06515 0.06881 Eigenvalues --- 0.07532 0.09228 0.09409 0.09667 0.09990 Eigenvalues --- 0.10838 0.12534 0.14580 0.15106 0.15763 Eigenvalues --- 0.22198 0.24741 0.25053 0.25417 0.26301 Eigenvalues --- 0.28954 0.30416 0.31532 0.32234 0.33087 Eigenvalues --- 0.33203 0.33415 0.33749 0.33776 0.35329 Eigenvalues --- 0.36264 0.36575 0.37087 0.40567 0.48492 Eigenvalues --- 0.69869 1.20174 1.21093 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 R7 1 0.67301 0.61886 -0.20150 -0.13290 -0.12615 R2 D5 D33 D67 D60 1 0.09190 0.06802 -0.06491 -0.06431 0.06361 RFO step: Lambda0=4.347205561D-05 Lambda=-2.96858597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.09023445 RMS(Int)= 0.00268847 Iteration 2 RMS(Cart)= 0.00297434 RMS(Int)= 0.00153917 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00153916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60147 0.00005 0.00000 0.00384 0.00325 2.60472 R2 2.69226 0.00023 0.00000 -0.00063 -0.00036 2.69190 R3 2.07511 -0.00018 0.00000 0.00089 0.00089 2.07600 R4 4.53332 -0.00907 0.00000 -0.14004 -0.14092 4.39240 R5 2.82303 -0.00169 0.00000 -0.01524 -0.01574 2.80730 R6 2.08388 0.00014 0.00000 -0.00310 -0.00310 2.08078 R7 2.60706 -0.00219 0.00000 -0.01070 -0.00986 2.59720 R8 2.07418 -0.00016 0.00000 0.00183 0.00183 2.07601 R9 4.33588 -0.00611 0.00000 -0.00468 -0.00439 4.33149 R10 2.81967 -0.00085 0.00000 -0.00812 -0.00700 2.81266 R11 2.08689 -0.00011 0.00000 -0.00370 -0.00370 2.08320 R12 2.61764 0.00394 0.00000 0.04455 0.04513 2.66276 R13 2.82523 -0.00123 0.00000 -0.01532 -0.01462 2.81061 R14 2.06661 0.00028 0.00000 -0.00659 -0.00659 2.06002 R15 2.82723 -0.00020 0.00000 -0.01302 -0.01277 2.81446 R16 2.06692 0.00015 0.00000 -0.00669 -0.00669 2.06022 R17 2.88644 -0.00023 0.00000 -0.00547 -0.00468 2.88176 R18 2.12319 0.00045 0.00000 0.00377 0.00377 2.12696 R19 2.11841 0.00052 0.00000 0.00431 0.00431 2.12271 R20 2.12247 0.00043 0.00000 0.00448 0.00448 2.12694 R21 2.11877 0.00050 0.00000 0.00402 0.00402 2.12280 R22 2.67044 0.00061 0.00000 -0.00399 -0.00517 2.66527 R23 2.30088 0.00085 0.00000 0.00317 0.00317 2.30405 R24 2.66377 0.00099 0.00000 0.00018 -0.00127 2.66250 R25 2.30120 0.00084 0.00000 0.00281 0.00281 2.30402 A1 2.04015 0.00134 0.00000 0.01891 0.01773 2.05787 A2 2.13747 -0.00069 0.00000 -0.01120 -0.01066 2.12681 A3 2.10115 -0.00067 0.00000 -0.00956 -0.00906 2.09209 A4 1.68195 -0.00392 0.00000 -0.03585 -0.03407 1.64789 A5 2.05526 0.00296 0.00000 0.03408 0.02925 2.08451 A6 2.08112 0.00189 0.00000 0.02759 0.02409 2.10521 A7 1.74838 -0.00370 0.00000 -0.04436 -0.04338 1.70499 A8 1.81004 -0.00282 0.00000 -0.06292 -0.06287 1.74717 A9 1.99065 0.00124 0.00000 0.02150 0.01797 2.00862 A10 2.03863 0.00125 0.00000 0.02135 0.02155 2.06018 A11 2.10302 -0.00061 0.00000 -0.01294 -0.01318 2.08984 A12 2.13763 -0.00071 0.00000 -0.01100 -0.01135 2.12628 A13 1.75135 -0.00494 0.00000 -0.07109 -0.06989 1.68145 A14 2.06621 0.00333 0.00000 0.03305 0.02572 2.09192 A15 2.07617 0.00138 0.00000 0.02983 0.02741 2.10358 A16 1.80725 -0.00523 0.00000 -0.08383 -0.08278 1.72447 A17 1.67012 0.00024 0.00000 0.01231 0.01264 1.68277 A18 1.98980 0.00098 0.00000 0.01971 0.01740 2.00719 A19 1.91409 -0.00098 0.00000 -0.01227 -0.01330 1.90079 A20 1.80361 -0.00453 0.00000 -0.07703 -0.07682 1.72679 A21 1.60595 -0.00399 0.00000 -0.06191 -0.05895 1.54700 A22 1.86793 0.00078 0.00000 -0.00015 -0.00272 1.86521 A23 2.15385 0.00293 0.00000 0.04759 0.04393 2.19778 A24 2.06013 0.00256 0.00000 0.05311 0.04656 2.10669 A25 1.78013 0.00232 0.00000 0.03446 0.03448 1.81461 A26 1.84250 -0.00467 0.00000 -0.08713 -0.08682 1.75567 A27 1.67959 -0.00522 0.00000 -0.08438 -0.08328 1.59630 A28 1.86776 -0.00057 0.00000 -0.00246 -0.00282 1.86494 A29 2.15453 0.00276 0.00000 0.04686 0.04502 2.19955 A30 2.07188 0.00277 0.00000 0.04455 0.03615 2.10802 A31 1.96225 0.00109 0.00000 0.01998 0.02033 1.98258 A32 1.86455 -0.00081 0.00000 -0.00307 -0.00290 1.86166 A33 1.92369 0.00020 0.00000 -0.00273 -0.00323 1.92045 A34 1.90116 -0.00057 0.00000 -0.00217 -0.00292 1.89823 A35 1.92082 0.00049 0.00000 -0.00201 -0.00158 1.91924 A36 1.88906 -0.00051 0.00000 -0.01119 -0.01116 1.87789 A37 1.96417 0.00139 0.00000 0.01996 0.01859 1.98276 A38 1.87431 -0.00099 0.00000 -0.00867 -0.00860 1.86572 A39 1.91327 0.00010 0.00000 0.00246 0.00306 1.91632 A40 1.89782 -0.00088 0.00000 -0.00295 -0.00283 1.89500 A41 1.92309 0.00074 0.00000 -0.00077 -0.00024 1.92284 A42 1.88906 -0.00048 0.00000 -0.01149 -0.01170 1.87736 A43 1.88578 0.00017 0.00000 0.01180 0.01174 1.89751 A44 2.34570 0.00257 0.00000 0.01151 0.01152 2.35722 A45 2.05133 -0.00278 0.00000 -0.02335 -0.02330 2.02803 A46 1.88817 0.00030 0.00000 0.00946 0.00869 1.89686 A47 2.33788 0.00249 0.00000 0.01543 0.01579 2.35368 A48 2.05573 -0.00283 0.00000 -0.02456 -0.02416 2.03157 A49 1.85763 0.00173 0.00000 0.02005 0.01719 1.87482 D1 1.10873 0.00288 0.00000 0.04900 0.04942 1.15815 D2 -0.72468 0.00866 0.00000 0.11227 0.11306 -0.61162 D3 3.02191 -0.00235 0.00000 -0.03978 -0.04007 2.98184 D4 -1.93228 0.00308 0.00000 0.07049 0.07050 -1.86178 D5 2.51749 0.00885 0.00000 0.13375 0.13414 2.65163 D6 -0.01910 -0.00216 0.00000 -0.01830 -0.01899 -0.03809 D7 0.00882 -0.00033 0.00000 -0.00427 -0.00479 0.00404 D8 -3.04022 0.00049 0.00000 0.02677 0.02619 -3.01403 D9 3.05205 -0.00052 0.00000 -0.02543 -0.02557 3.02648 D10 0.00301 0.00030 0.00000 0.00561 0.00540 0.00841 D11 -1.01756 -0.00035 0.00000 -0.00484 -0.00355 -1.02111 D12 -3.00457 0.00142 0.00000 0.03863 0.03971 -2.96486 D13 1.19377 0.00071 0.00000 0.01478 0.01474 1.20851 D14 1.07239 0.00082 0.00000 0.01073 0.00991 1.08229 D15 -0.91462 0.00259 0.00000 0.05420 0.05316 -0.86146 D16 -2.99947 0.00187 0.00000 0.03034 0.02819 -2.97127 D17 3.13254 -0.00016 0.00000 -0.00348 -0.00300 3.12953 D18 1.14553 0.00161 0.00000 0.03999 0.04025 1.18578 D19 -0.93931 0.00090 0.00000 0.01614 0.01528 -0.92403 D20 0.70318 -0.00823 0.00000 -0.10515 -0.10602 0.59716 D21 -1.38479 -0.00732 0.00000 -0.10772 -0.10791 -1.49269 D22 2.84986 -0.00625 0.00000 -0.09049 -0.09085 2.75901 D23 -1.09128 -0.00240 0.00000 -0.04780 -0.04852 -1.13981 D24 3.10393 -0.00149 0.00000 -0.05037 -0.05041 3.05352 D25 1.05539 -0.00041 0.00000 -0.03314 -0.03335 1.02204 D26 -3.01301 0.00240 0.00000 0.04101 0.04074 -2.97227 D27 1.18220 0.00332 0.00000 0.03843 0.03886 1.22106 D28 -0.86634 0.00439 0.00000 0.05567 0.05591 -0.81042 D29 -1.24616 0.00004 0.00000 0.02530 0.02465 -1.22150 D30 0.70290 -0.00815 0.00000 -0.10894 -0.10983 0.59306 D31 -3.03487 0.00232 0.00000 0.04465 0.04526 -2.98961 D32 1.80090 -0.00079 0.00000 -0.00648 -0.00706 1.79384 D33 -2.53323 -0.00898 0.00000 -0.14071 -0.14154 -2.67478 D34 0.01218 0.00150 0.00000 0.01288 0.01355 0.02574 D35 1.04109 0.00002 0.00000 -0.01339 -0.01156 1.02953 D36 2.99059 -0.00130 0.00000 -0.03241 -0.03221 2.95839 D37 -1.16076 -0.00181 0.00000 -0.04427 -0.03986 -1.20062 D38 -1.10141 0.00032 0.00000 0.01037 0.00848 -1.09293 D39 0.84810 -0.00100 0.00000 -0.00866 -0.01217 0.83593 D40 2.97993 -0.00150 0.00000 -0.02051 -0.01982 2.96011 D41 -3.13291 0.00041 0.00000 0.00502 0.00485 -3.12806 D42 -1.18340 -0.00091 0.00000 -0.01401 -0.01581 -1.19921 D43 0.94843 -0.00141 0.00000 -0.02586 -0.02346 0.92497 D44 -0.66561 0.00783 0.00000 0.10634 0.10744 -0.55817 D45 1.41900 0.00724 0.00000 0.11329 0.11386 1.53286 D46 -2.81562 0.00627 0.00000 0.09676 0.09729 -2.71833 D47 1.25227 -0.00018 0.00000 -0.02116 -0.02012 1.23215 D48 -2.94631 -0.00077 0.00000 -0.01421 -0.01369 -2.96000 D49 -0.89774 -0.00174 0.00000 -0.03074 -0.03027 -0.92801 D50 3.04383 -0.00223 0.00000 -0.04299 -0.04258 3.00124 D51 -1.15475 -0.00282 0.00000 -0.03604 -0.03616 -1.19091 D52 0.89382 -0.00379 0.00000 -0.05257 -0.05273 0.84109 D53 -0.00243 0.00006 0.00000 0.00212 0.00190 -0.00054 D54 -1.93286 0.00445 0.00000 0.08481 0.08472 -1.84814 D55 1.84523 -0.00369 0.00000 -0.05983 -0.05992 1.78531 D56 1.94273 -0.00528 0.00000 -0.09315 -0.09340 1.84933 D57 0.01231 -0.00088 0.00000 -0.01046 -0.01058 0.00173 D58 -2.49278 -0.00902 0.00000 -0.15511 -0.15522 -2.64800 D59 -1.85751 0.00446 0.00000 0.06695 0.06734 -1.79017 D60 2.49525 0.00885 0.00000 0.14964 0.15016 2.64541 D61 -0.00984 0.00072 0.00000 0.00500 0.00552 -0.00432 D62 1.81710 0.00195 0.00000 0.02446 0.02503 1.84213 D63 -1.35590 0.00047 0.00000 0.02208 0.02286 -1.33304 D64 -0.20305 0.00479 0.00000 0.07330 0.07325 -0.12980 D65 2.90714 0.00331 0.00000 0.07092 0.07108 2.97822 D66 -2.72732 -0.00454 0.00000 -0.07575 -0.07752 -2.80484 D67 0.38288 -0.00603 0.00000 -0.07813 -0.07969 0.30319 D68 -1.70408 -0.00375 0.00000 -0.05765 -0.05837 -1.76245 D69 1.49784 -0.00271 0.00000 -0.06387 -0.06492 1.43292 D70 0.18280 -0.00331 0.00000 -0.05611 -0.05582 0.12698 D71 -2.89847 -0.00227 0.00000 -0.06233 -0.06238 -2.96085 D72 2.72338 0.00445 0.00000 0.08256 0.08449 2.80787 D73 -0.35789 0.00549 0.00000 0.07634 0.07793 -0.27996 D74 -0.02178 -0.00016 0.00000 -0.00282 -0.00221 -0.02399 D75 2.05249 -0.00112 0.00000 -0.00328 -0.00334 2.04915 D76 -2.16294 -0.00181 0.00000 -0.01947 -0.01934 -2.18228 D77 -2.08493 0.00055 0.00000 -0.00979 -0.00919 -2.09412 D78 -0.01066 -0.00041 0.00000 -0.01025 -0.01032 -0.02098 D79 2.05709 -0.00109 0.00000 -0.02644 -0.02633 2.03077 D80 2.12983 0.00123 0.00000 0.00631 0.00700 2.13683 D81 -2.07908 0.00027 0.00000 0.00586 0.00587 -2.07322 D82 -0.01133 -0.00041 0.00000 -0.01033 -0.01014 -0.02147 D83 0.31489 -0.00661 0.00000 -0.10514 -0.10574 0.20914 D84 -2.80141 -0.00551 0.00000 -0.10382 -0.10461 -2.90602 D85 -0.30747 0.00602 0.00000 0.09905 0.09955 -0.20791 D86 2.78504 0.00537 0.00000 0.10548 0.10609 2.89113 Item Value Threshold Converged? Maximum Force 0.009067 0.000450 NO RMS Force 0.003315 0.000300 NO Maximum Displacement 0.437284 0.001800 NO RMS Displacement 0.091064 0.001200 NO Predicted change in Energy=-2.095345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546430 2.057929 0.507449 2 6 0 0.802617 1.398952 -0.675762 3 6 0 0.385193 1.273981 1.685840 4 6 0 0.499287 -0.091105 1.574302 5 6 0 -1.276655 0.363309 -0.757702 6 6 0 -1.446216 -0.413089 0.405890 7 6 0 1.453509 -0.677300 0.593913 8 6 0 1.636528 0.169620 -0.660970 9 6 0 -1.019062 -0.584071 -1.874938 10 6 0 -1.289797 -1.837774 0.000961 11 8 0 -0.867847 -1.881364 -1.342597 12 8 0 -1.485992 -2.912276 0.542701 13 8 0 -0.944943 -0.488079 -3.088142 14 1 0 0.354896 3.139207 0.539238 15 1 0 0.786546 1.940657 -1.634263 16 1 0 0.062054 1.753953 2.619693 17 1 0 0.242784 -0.745668 2.423418 18 1 0 -1.725844 1.338358 -0.947070 19 1 0 -2.045874 -0.142792 1.275334 20 1 0 2.444694 -0.763535 1.120174 21 1 0 1.127183 -1.714603 0.312315 22 1 0 2.710438 0.502106 -0.715656 23 1 0 1.424795 -0.444797 -1.577236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378358 0.000000 3 C 1.424492 2.401463 0.000000 4 C 2.399738 2.715708 1.374379 0.000000 5 C 2.792128 2.324358 3.092241 2.966260 0.000000 6 C 3.175985 3.083944 2.799738 2.292126 1.409074 7 C 2.883009 2.519237 2.478124 1.488397 3.219243 8 C 2.473707 1.485559 2.879752 2.521455 2.921217 9 C 3.886733 2.947697 4.254812 3.800744 1.487313 10 C 4.336445 3.913124 3.915025 2.954162 2.328198 11 O 4.576120 3.741068 4.549477 3.685428 2.355373 12 O 5.369815 5.030812 4.725764 3.600630 3.530485 13 O 4.651303 3.526248 5.259754 4.897118 2.503167 14 H 1.098571 2.169140 2.189676 3.395162 3.471257 15 H 2.158318 1.101103 3.410077 3.808604 2.741019 16 H 2.188287 3.396246 1.098578 2.165237 3.890093 17 H 3.409295 3.810213 2.154828 1.102381 3.695679 18 H 2.792246 2.543697 3.375328 3.654024 1.090116 19 H 3.486095 3.781224 2.843562 2.563181 2.231831 20 H 3.455358 3.255481 2.951778 2.107844 4.317943 21 H 3.821956 3.282661 3.371758 2.150026 3.352773 22 H 2.932490 2.108484 3.430705 3.238054 3.989729 23 H 3.373585 2.144568 3.831793 3.303613 2.936410 6 7 8 9 10 6 C 0.000000 7 C 2.917801 0.000000 8 C 3.313767 1.524959 0.000000 9 C 2.326773 3.495358 3.015614 0.000000 10 C 1.489349 3.037107 3.609870 2.272458 0.000000 11 O 2.355323 3.254003 3.308028 1.410399 1.408932 12 O 2.503245 3.693021 4.549400 3.388738 1.219233 13 O 3.530603 4.398398 3.603848 1.219250 3.388681 14 H 3.985046 3.971859 3.449859 4.645299 5.269260 15 H 3.832437 3.501901 2.192337 3.113261 4.611041 16 H 3.445558 3.457011 3.968858 5.180432 4.646048 17 H 2.652122 2.194906 3.506240 4.482659 3.067539 18 H 2.230753 4.067652 3.571184 2.248602 3.343159 19 H 1.090222 3.604957 4.172165 3.342646 2.251365 20 H 3.971423 1.125538 2.167114 4.582632 4.043891 21 H 2.885321 1.123292 2.181058 3.266274 2.440062 22 H 4.401502 2.164680 1.125530 4.053749 4.689398 23 H 3.489484 2.183752 1.123336 2.465859 3.435127 11 12 13 14 15 11 O 0.000000 12 O 2.235896 0.000000 13 O 2.234752 4.399146 0.000000 14 H 5.499322 6.325293 5.291944 0.000000 15 H 4.174917 5.783992 3.318218 2.519316 0.000000 16 H 5.457104 5.337043 6.214509 2.516541 4.319247 17 H 4.087318 3.349620 5.643964 4.319138 4.896610 18 H 3.355475 4.510525 2.920593 3.127563 2.673407 19 H 3.356180 2.918949 4.513446 4.132439 4.563893 20 H 4.276413 4.516730 5.410678 4.464991 4.201076 21 H 2.597438 2.883778 4.166674 4.920101 4.155253 22 H 4.344894 5.554411 4.468888 3.752018 2.571892 23 H 2.715693 4.365234 2.810759 4.297585 2.470022 16 17 18 19 20 16 H 0.000000 17 H 2.513820 0.000000 18 H 4.011371 4.424800 0.000000 19 H 3.138200 2.630497 2.689852 0.000000 20 H 3.776676 2.558744 5.107333 4.535923 0.000000 21 H 4.299927 2.485508 4.364216 3.669644 1.814663 22 H 4.439101 4.183305 4.520339 5.196387 2.245605 23 H 4.930089 4.182452 3.674681 4.502656 2.901346 21 22 23 21 H 0.000000 22 H 2.911567 0.000000 23 H 2.295949 1.814338 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412542 0.584461 -0.698339 2 6 0 -1.531572 1.307196 0.077170 3 6 0 -2.319688 -0.836598 -0.664478 4 6 0 -1.361532 -1.402403 0.142194 5 6 0 0.344309 0.661608 -1.133997 6 6 0 0.443119 -0.743758 -1.108111 7 6 0 -0.997145 -0.750063 1.429439 8 6 0 -1.110595 0.770320 1.396802 9 6 0 1.398122 1.185183 -0.224356 10 6 0 1.557459 -1.081236 -0.179393 11 8 0 1.989098 0.100053 0.455691 12 8 0 2.170762 -2.098902 0.094000 13 8 0 1.854996 2.288314 0.022507 14 1 0 -3.091466 1.071514 -1.411572 15 1 0 -1.460950 2.401195 -0.025816 16 1 0 -2.922346 -1.438768 -1.358070 17 1 0 -1.156591 -2.484484 0.093784 18 1 0 -0.019686 1.261918 -1.967957 19 1 0 0.165778 -1.421034 -1.916173 20 1 0 -1.707204 -1.149458 2.206058 21 1 0 0.041830 -1.050709 1.732632 22 1 0 -1.890980 1.087731 2.143173 23 1 0 -0.136836 1.238109 1.704779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245363 0.8283867 0.6472415 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.5886997372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 -0.002713 -0.021532 0.008908 Ang= -2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.480769067146E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 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 -0.003212580 -0.008341884 -0.002033617 2 6 0.014927832 0.014160454 0.007554220 3 6 -0.001914430 -0.000011386 -0.006912970 4 6 0.014580072 0.002855718 0.013808707 5 6 -0.019373660 -0.018568391 0.019315153 6 6 -0.008331871 0.015510256 -0.029112146 7 6 -0.004882880 0.000336983 -0.004983148 8 6 -0.005702063 -0.005986358 0.000884655 9 6 0.008340365 0.001850689 0.001065077 10 6 0.006259990 0.001477539 0.003048305 11 8 -0.007020769 -0.003467444 -0.003421278 12 8 0.001992472 -0.000299893 0.001086392 13 8 0.001465006 0.000570096 -0.000641415 14 1 -0.003506563 -0.000777056 -0.000386521 15 1 -0.004314811 -0.000864510 -0.001006627 16 1 -0.002823172 -0.000053562 -0.000907976 17 1 -0.002984550 -0.000414213 -0.001114501 18 1 0.006995856 0.003671659 0.000984240 19 1 0.006821162 0.001332780 0.004355340 20 1 -0.000081538 -0.001634994 0.000004596 21 1 0.001376346 -0.000268515 -0.000061517 22 1 0.000188936 -0.000197592 -0.001741310 23 1 0.001200851 -0.000880375 0.000216340 ------------------------------------------------------------------- Cartesian Forces: Max 0.029112146 RMS 0.007416316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021010152 RMS 0.002561761 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10970 0.00056 0.00165 0.00214 0.00673 Eigenvalues --- 0.00731 0.01002 0.01225 0.01437 0.01484 Eigenvalues --- 0.01627 0.01958 0.02074 0.02088 0.02607 Eigenvalues --- 0.02627 0.02960 0.03018 0.03191 0.03492 Eigenvalues --- 0.03604 0.03637 0.03802 0.03894 0.04179 Eigenvalues --- 0.04362 0.05136 0.06335 0.06499 0.06865 Eigenvalues --- 0.07409 0.09168 0.09312 0.09642 0.09944 Eigenvalues --- 0.10758 0.12310 0.14721 0.14972 0.15891 Eigenvalues --- 0.22135 0.24574 0.24978 0.25290 0.26322 Eigenvalues --- 0.28877 0.30339 0.31545 0.32217 0.33087 Eigenvalues --- 0.33203 0.33406 0.33731 0.33761 0.35332 Eigenvalues --- 0.36263 0.36560 0.37081 0.40490 0.48507 Eigenvalues --- 0.69875 1.20161 1.21084 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 R7 1 0.63103 0.61446 -0.19502 -0.13020 -0.12459 D60 D5 D58 D33 R2 1 0.09565 0.09442 -0.09422 -0.09316 0.09173 RFO step: Lambda0=1.885699905D-03 Lambda=-1.21303676D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.06112831 RMS(Int)= 0.00160955 Iteration 2 RMS(Cart)= 0.00176569 RMS(Int)= 0.00063477 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00063477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60472 -0.00715 0.00000 0.00779 0.00668 2.61140 R2 2.69190 -0.00508 0.00000 -0.01553 -0.01621 2.67569 R3 2.07600 -0.00016 0.00000 0.00058 0.00058 2.07658 R4 4.39240 0.00203 0.00000 -0.19339 -0.19396 4.19844 R5 2.80730 0.00310 0.00000 0.01443 0.01450 2.82180 R6 2.08078 0.00051 0.00000 0.00024 0.00024 2.08103 R7 2.59720 -0.00310 0.00000 0.02723 0.02769 2.62489 R8 2.07601 0.00004 0.00000 0.00036 0.00036 2.07637 R9 4.33149 0.00280 0.00000 -0.10514 -0.10418 4.22732 R10 2.81266 0.00093 0.00000 0.00135 0.00130 2.81397 R11 2.08320 0.00008 0.00000 -0.00086 -0.00086 2.08234 R12 2.66276 -0.02101 0.00000 -0.06004 -0.05926 2.60351 R13 2.81061 0.00179 0.00000 0.01640 0.01637 2.82699 R14 2.06002 0.00023 0.00000 0.00379 0.00379 2.06381 R15 2.81446 0.00101 0.00000 0.00506 0.00518 2.81964 R16 2.06022 0.00005 0.00000 0.00313 0.00313 2.06335 R17 2.88176 -0.00129 0.00000 -0.00498 -0.00493 2.87682 R18 2.12696 0.00006 0.00000 0.00075 0.00075 2.12771 R19 2.12271 -0.00014 0.00000 0.00086 0.00086 2.12357 R20 2.12694 0.00021 0.00000 0.00060 0.00060 2.12754 R21 2.12280 0.00008 0.00000 0.00091 0.00091 2.12370 R22 2.66527 -0.00067 0.00000 0.00084 0.00066 2.66593 R23 2.30405 0.00077 0.00000 0.00055 0.00055 2.30460 R24 2.66250 -0.00037 0.00000 0.00620 0.00613 2.66863 R25 2.30402 0.00043 0.00000 0.00046 0.00046 2.30448 A1 2.05787 0.00125 0.00000 0.00506 0.00399 2.06186 A2 2.12681 -0.00057 0.00000 -0.00741 -0.00685 2.11996 A3 2.09209 -0.00079 0.00000 0.00182 0.00229 2.09438 A4 1.64789 -0.00322 0.00000 -0.06062 -0.06162 1.58627 A5 2.08451 0.00238 0.00000 0.01101 0.01142 2.09593 A6 2.10521 -0.00051 0.00000 -0.00570 -0.00776 2.09745 A7 1.70499 -0.00062 0.00000 0.03965 0.03971 1.74470 A8 1.74717 -0.00087 0.00000 -0.02998 -0.02995 1.71721 A9 2.00862 0.00024 0.00000 0.01780 0.01785 2.02647 A10 2.06018 0.00036 0.00000 0.00777 0.00829 2.06847 A11 2.08984 -0.00046 0.00000 0.00050 0.00022 2.09006 A12 2.12628 -0.00004 0.00000 -0.00955 -0.00986 2.11642 A13 1.68145 -0.00464 0.00000 -0.09921 -0.09859 1.58287 A14 2.09192 0.00239 0.00000 0.00671 0.00603 2.09795 A15 2.10358 -0.00027 0.00000 -0.00605 -0.00639 2.09719 A16 1.72447 -0.00090 0.00000 0.01109 0.00995 1.73442 A17 1.68277 0.00097 0.00000 0.04082 0.04020 1.72297 A18 2.00719 -0.00013 0.00000 0.02105 0.02048 2.02767 A19 1.90079 0.00046 0.00000 -0.01449 -0.01452 1.88627 A20 1.72679 -0.00288 0.00000 -0.00199 -0.00222 1.72456 A21 1.54700 -0.00238 0.00000 -0.04061 -0.03987 1.50712 A22 1.86521 0.00251 0.00000 0.00968 0.00917 1.87438 A23 2.19778 0.00022 0.00000 0.02796 0.02729 2.22507 A24 2.10669 -0.00043 0.00000 -0.00830 -0.00913 2.09757 A25 1.81461 0.00276 0.00000 0.05677 0.05733 1.87194 A26 1.75567 -0.00335 0.00000 -0.02623 -0.02669 1.72898 A27 1.59630 -0.00324 0.00000 -0.08487 -0.08613 1.51018 A28 1.86494 0.00205 0.00000 0.01419 0.01341 1.87835 A29 2.19955 0.00000 0.00000 0.02858 0.03007 2.22962 A30 2.10802 -0.00016 0.00000 -0.01337 -0.01623 2.09179 A31 1.98258 -0.00148 0.00000 0.00448 0.00401 1.98659 A32 1.86166 0.00040 0.00000 0.00256 0.00284 1.86450 A33 1.92045 0.00116 0.00000 0.00654 0.00651 1.92696 A34 1.89823 0.00068 0.00000 0.00710 0.00726 1.90549 A35 1.91924 0.00026 0.00000 -0.00664 -0.00657 1.91266 A36 1.87789 -0.00101 0.00000 -0.01489 -0.01494 1.86295 A37 1.98276 -0.00104 0.00000 0.00679 0.00642 1.98918 A38 1.86572 0.00004 0.00000 -0.00326 -0.00341 1.86231 A39 1.91632 0.00124 0.00000 0.00570 0.00603 1.92235 A40 1.89500 0.00060 0.00000 0.00814 0.00857 1.90357 A41 1.92284 0.00000 0.00000 -0.00674 -0.00698 1.91586 A42 1.87736 -0.00086 0.00000 -0.01153 -0.01156 1.86580 A43 1.89751 0.00010 0.00000 -0.00325 -0.00412 1.89340 A44 2.35722 -0.00041 0.00000 -0.00519 -0.00475 2.35247 A45 2.02803 0.00029 0.00000 0.00843 0.00885 2.03688 A46 1.89686 0.00061 0.00000 -0.00276 -0.00342 1.89344 A47 2.35368 -0.00057 0.00000 0.00033 0.00065 2.35433 A48 2.03157 -0.00006 0.00000 0.00267 0.00299 2.03455 A49 1.87482 -0.00450 0.00000 0.00300 0.00153 1.87634 D1 1.15815 0.00104 0.00000 0.05749 0.05651 1.21466 D2 -0.61162 0.00320 0.00000 0.04503 0.04497 -0.56666 D3 2.98184 -0.00214 0.00000 -0.01763 -0.01766 2.96418 D4 -1.86178 0.00212 0.00000 0.06237 0.06157 -1.80021 D5 2.65163 0.00429 0.00000 0.04992 0.05003 2.70167 D6 -0.03809 -0.00106 0.00000 -0.01275 -0.01259 -0.05068 D7 0.00404 -0.00006 0.00000 -0.00758 -0.00777 -0.00373 D8 -3.01403 0.00121 0.00000 0.00448 0.00446 -3.00957 D9 3.02648 -0.00111 0.00000 -0.01304 -0.01342 3.01306 D10 0.00841 0.00016 0.00000 -0.00098 -0.00119 0.00722 D11 -1.02111 -0.00045 0.00000 -0.02697 -0.02645 -1.04755 D12 -2.96486 -0.00211 0.00000 -0.03237 -0.03121 -2.99607 D13 1.20851 -0.00108 0.00000 -0.01695 -0.01567 1.19284 D14 1.08229 0.00123 0.00000 -0.02125 -0.02179 1.06051 D15 -0.86146 -0.00043 0.00000 -0.02665 -0.02655 -0.88801 D16 -2.97127 0.00059 0.00000 -0.01123 -0.01101 -2.98229 D17 3.12953 0.00109 0.00000 0.00074 -0.00037 3.12916 D18 1.18578 -0.00057 0.00000 -0.00465 -0.00513 1.18065 D19 -0.92403 0.00046 0.00000 0.01077 0.01040 -0.91363 D20 0.59716 -0.00337 0.00000 -0.03759 -0.03760 0.55956 D21 -1.49269 -0.00352 0.00000 -0.04959 -0.04985 -1.54254 D22 2.75901 -0.00317 0.00000 -0.03712 -0.03741 2.72160 D23 -1.13981 0.00022 0.00000 0.00728 0.00834 -1.13147 D24 3.05352 0.00007 0.00000 -0.00473 -0.00391 3.04961 D25 1.02204 0.00042 0.00000 0.00775 0.00853 1.03057 D26 -2.97227 0.00146 0.00000 0.01595 0.01624 -2.95603 D27 1.22106 0.00131 0.00000 0.00394 0.00398 1.22505 D28 -0.81042 0.00167 0.00000 0.01642 0.01642 -0.79400 D29 -1.22150 0.00055 0.00000 0.01387 0.01437 -1.20713 D30 0.59306 -0.00278 0.00000 -0.03273 -0.03262 0.56045 D31 -2.98961 0.00236 0.00000 0.02881 0.02831 -2.96130 D32 1.79384 -0.00078 0.00000 0.00233 0.00273 1.79657 D33 -2.67478 -0.00411 0.00000 -0.04427 -0.04426 -2.71904 D34 0.02574 0.00103 0.00000 0.01727 0.01667 0.04240 D35 1.02953 -0.00001 0.00000 0.01033 0.01177 1.04130 D36 2.95839 0.00187 0.00000 0.03334 0.03331 2.99169 D37 -1.20062 0.00045 0.00000 -0.00421 -0.00192 -1.20254 D38 -1.09293 -0.00112 0.00000 0.02569 0.02602 -1.06691 D39 0.83593 0.00076 0.00000 0.04871 0.04756 0.88349 D40 2.96011 -0.00067 0.00000 0.01116 0.01234 2.97244 D41 -3.12806 -0.00103 0.00000 -0.00766 -0.00763 -3.13569 D42 -1.19921 0.00085 0.00000 0.01536 0.01390 -1.18530 D43 0.92497 -0.00057 0.00000 -0.02219 -0.02132 0.90365 D44 -0.55817 0.00357 0.00000 0.03732 0.03721 -0.52096 D45 1.53286 0.00380 0.00000 0.05054 0.05063 1.58349 D46 -2.71833 0.00343 0.00000 0.03774 0.03788 -2.68045 D47 1.23215 -0.00182 0.00000 -0.07173 -0.07184 1.16031 D48 -2.96000 -0.00159 0.00000 -0.05851 -0.05842 -3.01842 D49 -0.92801 -0.00196 0.00000 -0.07131 -0.07117 -0.99918 D50 3.00124 -0.00121 0.00000 -0.01461 -0.01502 2.98622 D51 -1.19091 -0.00099 0.00000 -0.00139 -0.00160 -1.19252 D52 0.84109 -0.00136 0.00000 -0.01420 -0.01436 0.82673 D53 -0.00054 -0.00042 0.00000 -0.00144 -0.00053 -0.00106 D54 -1.84814 0.00149 0.00000 0.00064 0.00109 -1.84705 D55 1.78531 -0.00244 0.00000 -0.05493 -0.05465 1.73067 D56 1.84933 -0.00239 0.00000 -0.00541 -0.00509 1.84424 D57 0.00173 -0.00048 0.00000 -0.00333 -0.00347 -0.00174 D58 -2.64800 -0.00441 0.00000 -0.05889 -0.05921 -2.70721 D59 -1.79017 0.00226 0.00000 0.05039 0.05157 -1.73860 D60 2.64541 0.00417 0.00000 0.05246 0.05319 2.69860 D61 -0.00432 0.00024 0.00000 -0.00310 -0.00255 -0.00687 D62 1.84213 0.00220 0.00000 0.04124 0.04122 1.88335 D63 -1.33304 0.00154 0.00000 0.04098 0.04067 -1.29236 D64 -0.12980 0.00209 0.00000 0.05488 0.05518 -0.07462 D65 2.97822 0.00143 0.00000 0.05462 0.05463 3.03285 D66 -2.80484 -0.00243 0.00000 -0.00949 -0.00855 -2.81338 D67 0.30319 -0.00309 0.00000 -0.00975 -0.00910 0.29409 D68 -1.76245 -0.00361 0.00000 -0.10541 -0.10538 -1.86783 D69 1.43292 -0.00321 0.00000 -0.11126 -0.11118 1.32173 D70 0.12698 -0.00128 0.00000 -0.04952 -0.04950 0.07748 D71 -2.96085 -0.00088 0.00000 -0.05536 -0.05530 -3.01614 D72 2.80787 0.00242 0.00000 0.01622 0.01588 2.82374 D73 -0.27996 0.00281 0.00000 0.01038 0.01008 -0.26988 D74 -0.02399 0.00010 0.00000 0.00037 0.00073 -0.02326 D75 2.04915 -0.00009 0.00000 0.00607 0.00642 2.05557 D76 -2.18228 -0.00078 0.00000 -0.00691 -0.00650 -2.18879 D77 -2.09412 0.00006 0.00000 -0.01050 -0.01043 -2.10455 D78 -0.02098 -0.00012 0.00000 -0.00480 -0.00474 -0.02572 D79 2.03077 -0.00081 0.00000 -0.01778 -0.01766 2.01310 D80 2.13683 0.00073 0.00000 0.00712 0.00713 2.14396 D81 -2.07322 0.00055 0.00000 0.01282 0.01282 -2.06039 D82 -0.02147 -0.00014 0.00000 -0.00015 -0.00010 -0.02157 D83 0.20914 -0.00375 0.00000 -0.08707 -0.08684 0.12230 D84 -2.90602 -0.00322 0.00000 -0.08662 -0.08616 -2.99218 D85 -0.20791 0.00336 0.00000 0.08471 0.08452 -0.12340 D86 2.89113 0.00302 0.00000 0.08929 0.08907 2.98020 Item Value Threshold Converged? Maximum Force 0.021010 0.000450 NO RMS Force 0.002562 0.000300 NO Maximum Displacement 0.285736 0.001800 NO RMS Displacement 0.061170 0.001200 NO Predicted change in Energy=-6.119511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460619 2.011389 0.485144 2 6 0 0.775556 1.355655 -0.689784 3 6 0 0.323041 1.239678 1.664276 4 6 0 0.506199 -0.134787 1.582357 5 6 0 -1.234674 0.411044 -0.741860 6 6 0 -1.382241 -0.343340 0.401481 7 6 0 1.470166 -0.704900 0.600971 8 6 0 1.634182 0.134373 -0.658499 9 6 0 -1.012999 -0.536995 -1.877655 10 6 0 -1.259954 -1.779101 0.014230 11 8 0 -0.936120 -1.846553 -1.358661 12 8 0 -1.414737 -2.842325 0.591055 13 8 0 -0.921750 -0.421009 -3.088236 14 1 0 0.203691 3.079765 0.494634 15 1 0 0.727175 1.889527 -1.651736 16 1 0 -0.047460 1.711698 2.584722 17 1 0 0.241938 -0.780338 2.435393 18 1 0 -1.624066 1.413609 -0.931515 19 1 0 -1.907708 -0.070763 1.318972 20 1 0 2.463112 -0.781553 1.126244 21 1 0 1.170912 -1.751054 0.320236 22 1 0 2.701045 0.487002 -0.729123 23 1 0 1.438794 -0.499402 -1.565756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381892 0.000000 3 C 1.415916 2.399962 0.000000 4 C 2.410814 2.730676 1.389032 0.000000 5 C 2.634513 2.221718 2.983723 2.954751 0.000000 6 C 2.991300 2.955255 2.647372 2.236999 1.377716 7 C 2.900143 2.528719 2.495576 1.489087 3.219424 8 C 2.491657 1.493234 2.887226 2.523138 2.883372 9 C 3.774736 2.862184 4.181728 3.800186 1.495978 10 C 4.189265 3.803371 3.787024 2.877861 2.317121 11 O 4.498245 3.692069 4.499828 3.695945 2.359306 12 O 5.204489 4.905198 4.564473 3.464597 3.520439 13 O 4.538342 3.433651 5.185919 4.892381 2.509126 14 H 1.098877 2.168509 2.183627 3.407051 3.274123 15 H 2.156886 1.101232 3.403169 3.821784 2.619663 16 H 2.180868 3.395071 1.098770 2.172736 3.763951 17 H 3.412482 3.822819 2.163715 1.101926 3.700637 18 H 2.590401 2.412463 3.249555 3.640756 1.092122 19 H 3.261839 3.642756 2.610121 2.429077 2.220842 20 H 3.495928 3.273142 2.992450 2.110889 4.311117 21 H 3.832451 3.290605 3.386710 2.155715 3.404344 22 H 2.969462 2.112726 3.456846 3.247600 3.936473 23 H 3.386308 2.156026 3.834372 3.303527 2.941964 6 7 8 9 10 6 C 0.000000 7 C 2.882143 0.000000 8 C 3.232735 1.522349 0.000000 9 C 2.316960 3.512533 2.990760 0.000000 10 C 1.492089 2.991944 3.534115 2.276630 0.000000 11 O 2.357281 3.306621 3.319752 1.410747 1.412178 12 O 2.506376 3.590452 4.440498 3.401539 1.219479 13 O 3.520825 4.405917 3.569994 1.219543 3.403541 14 H 3.773791 3.992363 3.471506 4.493222 5.097217 15 H 3.694730 3.515363 2.211277 2.994538 4.492544 16 H 3.281975 3.475401 3.979241 5.089371 4.501472 17 H 2.639265 2.208923 3.513859 4.498496 3.019145 18 H 2.218609 4.051033 3.511006 2.252430 3.349688 19 H 1.091880 3.511081 4.061706 3.352059 2.245074 20 H 3.937518 1.125935 2.170565 4.600714 4.011595 21 H 2.916650 1.123744 2.174253 3.327781 2.450211 22 H 4.317517 2.169065 1.125847 4.020176 4.623560 23 H 3.442763 2.176676 1.123816 2.471838 3.378939 11 12 13 14 15 11 O 0.000000 12 O 2.240988 0.000000 13 O 2.241386 4.432041 0.000000 14 H 5.385395 6.140012 5.134101 0.000000 15 H 4.100090 5.657589 3.181362 2.509503 0.000000 16 H 5.385271 5.155897 6.123339 2.510608 4.310366 17 H 4.113330 3.224584 5.656303 4.320695 4.905941 18 H 3.359223 4.524932 2.917279 2.854938 2.504705 19 H 3.356655 2.907652 4.529709 3.881155 4.428368 20 H 4.343243 4.423903 5.417483 4.518152 4.226738 21 H 2.695811 2.819538 4.214965 4.929781 4.164061 22 H 4.367009 5.455909 4.417526 3.802207 2.591226 23 H 2.738234 4.275951 2.810028 4.310582 2.494148 16 17 18 19 20 16 H 0.000000 17 H 2.513224 0.000000 18 H 3.865031 4.430739 0.000000 19 H 2.870507 2.524059 2.710812 0.000000 20 H 3.827066 2.578272 5.075247 4.432430 0.000000 21 H 4.313117 2.505827 4.403847 3.646745 1.805370 22 H 4.476129 4.203275 4.427883 5.074091 2.260140 23 H 4.931975 4.185760 3.666467 4.438971 2.894080 21 22 23 21 H 0.000000 22 H 2.907121 0.000000 23 H 2.279333 1.807269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287863 0.689082 -0.713138 2 6 0 -1.409433 1.353182 0.121702 3 6 0 -2.280707 -0.726751 -0.699625 4 6 0 -1.391094 -1.377326 0.145804 5 6 0 0.317272 0.683364 -1.105434 6 6 0 0.335809 -0.694221 -1.101328 7 6 0 -1.008640 -0.762732 1.447105 8 6 0 -1.035503 0.759362 1.439769 9 6 0 1.425528 1.148183 -0.214557 10 6 0 1.453414 -1.128275 -0.213136 11 8 0 2.022985 0.018362 0.382733 12 8 0 1.973678 -2.198032 0.055329 13 8 0 1.908880 2.233532 0.060533 14 1 0 -2.892097 1.228397 -1.455817 15 1 0 -1.265513 2.440375 0.021659 16 1 0 -2.875492 -1.282092 -1.437949 17 1 0 -1.239804 -2.465357 0.058950 18 1 0 -0.071991 1.340512 -1.886050 19 1 0 -0.039424 -1.370070 -1.872451 20 1 0 -1.740427 -1.141861 2.214228 21 1 0 0.008127 -1.120046 1.765402 22 1 0 -1.800185 1.117294 2.184535 23 1 0 -0.040237 1.158750 1.775772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2119045 0.8657313 0.6688374 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2232975432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.011332 -0.003856 0.021678 Ang= -2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.506165203210E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 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 0.003402175 -0.005751868 0.001640672 2 6 0.014407143 0.006923276 0.005834433 3 6 0.003659726 -0.009117743 -0.003783276 4 6 0.010476742 0.015895035 0.007551023 5 6 -0.011371182 0.001595626 -0.016855424 6 6 -0.012993188 -0.011258182 0.007621938 7 6 -0.003489036 0.000767680 -0.000837261 8 6 -0.004761217 0.001679066 -0.000474801 9 6 0.002710463 0.001293626 0.002834218 10 6 0.002341690 0.001046752 -0.000873764 11 8 -0.004178973 -0.000646560 -0.000893722 12 8 0.002055836 0.000350488 -0.000321998 13 8 0.001370082 -0.000491302 0.001022831 14 1 -0.002326092 -0.000673508 -0.000220116 15 1 -0.000722359 -0.001295196 -0.001158092 16 1 -0.001792058 -0.000527004 -0.000575552 17 1 -0.000940131 -0.000692750 -0.001314468 18 1 0.000835608 0.000802844 0.000008143 19 1 0.001126712 0.000885966 0.001038604 20 1 0.000168667 -0.000481382 -0.000169511 21 1 -0.000106364 -0.000285179 0.000592215 22 1 0.000086668 -0.000283126 -0.000609121 23 1 0.000039088 0.000263440 -0.000056971 ------------------------------------------------------------------- Cartesian Forces: Max 0.016855424 RMS 0.005034313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010618259 RMS 0.001971628 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10325 0.00070 0.00141 0.00194 0.00359 Eigenvalues --- 0.00707 0.01009 0.01273 0.01449 0.01537 Eigenvalues --- 0.01622 0.01950 0.02073 0.02440 0.02604 Eigenvalues --- 0.02827 0.02983 0.03002 0.03280 0.03564 Eigenvalues --- 0.03615 0.03711 0.03798 0.04100 0.04180 Eigenvalues --- 0.04307 0.05201 0.06328 0.06496 0.06863 Eigenvalues --- 0.07335 0.09147 0.09270 0.09637 0.09927 Eigenvalues --- 0.10719 0.12234 0.14758 0.14914 0.16999 Eigenvalues --- 0.22064 0.24655 0.24912 0.25228 0.26729 Eigenvalues --- 0.28982 0.30326 0.32004 0.32373 0.33087 Eigenvalues --- 0.33204 0.33408 0.33717 0.33765 0.35329 Eigenvalues --- 0.36261 0.36666 0.37093 0.40713 0.48687 Eigenvalues --- 0.69679 1.20150 1.21085 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R1 D60 1 0.60124 0.58954 -0.23218 -0.12783 0.11280 D58 R7 D5 D33 R2 1 -0.11180 -0.10705 0.10536 -0.10338 0.09476 RFO step: Lambda0=1.454396618D-03 Lambda=-4.15735601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05015074 RMS(Int)= 0.00207802 Iteration 2 RMS(Cart)= 0.00243241 RMS(Int)= 0.00049814 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00049810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 -0.00257 0.00000 0.01200 0.01213 2.62353 R2 2.67569 -0.00112 0.00000 -0.02035 -0.02028 2.65541 R3 2.07658 -0.00011 0.00000 0.00034 0.00034 2.07691 R4 4.19844 0.00988 0.00000 0.01697 0.01760 4.21604 R5 2.82180 -0.00475 0.00000 -0.01917 -0.01925 2.80255 R6 2.08103 0.00042 0.00000 0.00100 0.00100 2.08203 R7 2.62489 -0.01062 0.00000 -0.01652 -0.01658 2.60831 R8 2.07637 -0.00010 0.00000 0.00172 0.00172 2.07809 R9 4.22732 0.00887 0.00000 -0.17397 -0.17448 4.05283 R10 2.81397 -0.00178 0.00000 0.00138 0.00124 2.81520 R11 2.08234 -0.00039 0.00000 0.00182 0.00182 2.08416 R12 2.60351 0.01027 0.00000 0.10138 0.10139 2.70490 R13 2.82699 -0.00273 0.00000 -0.02883 -0.02884 2.79815 R14 2.06381 0.00044 0.00000 0.00116 0.00116 2.06497 R15 2.81964 -0.00075 0.00000 -0.01454 -0.01463 2.80501 R16 2.06335 0.00055 0.00000 0.00122 0.00122 2.06458 R17 2.87682 -0.00068 0.00000 -0.00568 -0.00596 2.87086 R18 2.12771 0.00010 0.00000 0.00087 0.00087 2.12858 R19 2.12357 0.00015 0.00000 0.00087 0.00087 2.12444 R20 2.12754 0.00003 0.00000 0.00186 0.00186 2.12940 R21 2.12370 -0.00011 0.00000 0.00128 0.00128 2.12499 R22 2.66593 0.00071 0.00000 -0.00483 -0.00467 2.66125 R23 2.30460 -0.00096 0.00000 0.00312 0.00312 2.30772 R24 2.66863 0.00053 0.00000 -0.01210 -0.01198 2.65665 R25 2.30448 -0.00072 0.00000 0.00257 0.00257 2.30705 A1 2.06186 0.00108 0.00000 0.00355 0.00342 2.06528 A2 2.11996 -0.00042 0.00000 -0.01216 -0.01226 2.10771 A3 2.09438 -0.00069 0.00000 0.00556 0.00544 2.09982 A4 1.58627 0.00044 0.00000 0.01206 0.01220 1.59847 A5 2.09593 -0.00128 0.00000 0.00797 0.00793 2.10386 A6 2.09745 0.00221 0.00000 0.01594 0.01595 2.11340 A7 1.74470 0.00033 0.00000 -0.02457 -0.02456 1.72014 A8 1.71721 -0.00186 0.00000 -0.02615 -0.02648 1.69074 A9 2.02647 -0.00049 0.00000 -0.00909 -0.00998 2.01649 A10 2.06847 0.00130 0.00000 -0.00323 -0.00344 2.06503 A11 2.09006 -0.00031 0.00000 0.00844 0.00852 2.09858 A12 2.11642 -0.00098 0.00000 -0.00522 -0.00510 2.11132 A13 1.58287 0.00165 0.00000 0.02480 0.02440 1.60727 A14 2.09795 -0.00034 0.00000 0.00497 0.00523 2.10318 A15 2.09719 0.00095 0.00000 0.01129 0.01132 2.10851 A16 1.73442 -0.00061 0.00000 -0.01009 -0.01051 1.72391 A17 1.72297 -0.00196 0.00000 -0.00657 -0.00634 1.71663 A18 2.02767 -0.00028 0.00000 -0.01892 -0.01918 2.00849 A19 1.88627 -0.00251 0.00000 -0.06388 -0.06338 1.82289 A20 1.72456 0.00024 0.00000 0.01976 0.01858 1.74314 A21 1.50712 0.00098 0.00000 0.07148 0.06984 1.57697 A22 1.87438 -0.00044 0.00000 -0.01748 -0.01822 1.85615 A23 2.22507 0.00003 0.00000 -0.03478 -0.03338 2.19170 A24 2.09757 0.00102 0.00000 0.04116 0.03987 2.13744 A25 1.87194 -0.00195 0.00000 0.04481 0.04477 1.91671 A26 1.72898 0.00105 0.00000 -0.02271 -0.02192 1.70706 A27 1.51018 -0.00002 0.00000 0.00897 0.00983 1.52001 A28 1.87835 -0.00143 0.00000 -0.01208 -0.01265 1.86570 A29 2.22962 0.00045 0.00000 -0.03401 -0.03414 2.19549 A30 2.09179 0.00153 0.00000 0.03299 0.03308 2.12487 A31 1.98659 0.00072 0.00000 0.00023 0.00006 1.98665 A32 1.86450 0.00000 0.00000 0.00940 0.00936 1.87386 A33 1.92696 -0.00062 0.00000 -0.00542 -0.00527 1.92169 A34 1.90549 -0.00101 0.00000 -0.00323 -0.00297 1.90252 A35 1.91266 0.00093 0.00000 0.00838 0.00822 1.92088 A36 1.86295 -0.00010 0.00000 -0.01020 -0.01020 1.85275 A37 1.98918 -0.00017 0.00000 -0.00342 -0.00351 1.98567 A38 1.86231 0.00039 0.00000 0.00434 0.00446 1.86677 A39 1.92235 -0.00039 0.00000 0.00592 0.00586 1.92821 A40 1.90357 -0.00089 0.00000 0.00407 0.00410 1.90767 A41 1.91586 0.00125 0.00000 0.00079 0.00082 1.91668 A42 1.86580 -0.00024 0.00000 -0.01234 -0.01235 1.85345 A43 1.89340 0.00020 0.00000 0.01936 0.01764 1.91103 A44 2.35247 0.00053 0.00000 0.01062 0.01107 2.36354 A45 2.03688 -0.00073 0.00000 -0.02877 -0.02833 2.00855 A46 1.89344 -0.00004 0.00000 0.01179 0.00980 1.90323 A47 2.35433 0.00065 0.00000 0.00963 0.00997 2.36430 A48 2.03455 -0.00060 0.00000 -0.01929 -0.01894 2.01561 A49 1.87634 0.00201 0.00000 0.01418 0.01219 1.88854 D1 1.21466 0.00165 0.00000 -0.00677 -0.00664 1.20802 D2 -0.56666 0.00118 0.00000 0.01354 0.01357 -0.55308 D3 2.96418 0.00002 0.00000 -0.02809 -0.02826 2.93592 D4 -1.80021 0.00197 0.00000 0.02042 0.02051 -1.77970 D5 2.70167 0.00150 0.00000 0.04073 0.04071 2.74238 D6 -0.05068 0.00034 0.00000 -0.00090 -0.00111 -0.05180 D7 -0.00373 0.00011 0.00000 0.00037 0.00047 -0.00326 D8 -3.00957 0.00006 0.00000 0.00090 0.00113 -3.00844 D9 3.01306 -0.00019 0.00000 -0.02775 -0.02788 2.98518 D10 0.00722 -0.00024 0.00000 -0.02721 -0.02721 -0.02000 D11 -1.04755 0.00189 0.00000 0.01085 0.01085 -1.03670 D12 -2.99607 0.00301 0.00000 0.04072 0.04176 -2.95430 D13 1.19284 0.00184 0.00000 -0.01141 -0.01229 1.18055 D14 1.06051 0.00071 0.00000 0.01856 0.01840 1.07891 D15 -0.88801 0.00183 0.00000 0.04843 0.04931 -0.83869 D16 -2.98229 0.00066 0.00000 -0.00370 -0.00474 -2.98703 D17 3.12916 -0.00024 0.00000 -0.00477 -0.00459 3.12458 D18 1.18065 0.00088 0.00000 0.02510 0.02632 1.20697 D19 -0.91363 -0.00029 0.00000 -0.02703 -0.02773 -0.94136 D20 0.55956 -0.00206 0.00000 -0.02996 -0.02984 0.52973 D21 -1.54254 -0.00111 0.00000 -0.03599 -0.03592 -1.57847 D22 2.72160 -0.00085 0.00000 -0.02683 -0.02678 2.69481 D23 -1.13147 -0.00247 0.00000 -0.03132 -0.03117 -1.16264 D24 3.04961 -0.00152 0.00000 -0.03735 -0.03726 3.01236 D25 1.03057 -0.00125 0.00000 -0.02819 -0.02812 1.00245 D26 -2.95603 -0.00036 0.00000 0.01526 0.01513 -2.94090 D27 1.22505 0.00059 0.00000 0.00923 0.00904 1.23409 D28 -0.79400 0.00086 0.00000 0.01839 0.01818 -0.77582 D29 -1.20713 -0.00177 0.00000 -0.00733 -0.00682 -1.21395 D30 0.56045 -0.00153 0.00000 -0.00366 -0.00365 0.55680 D31 -2.96130 -0.00058 0.00000 -0.01575 -0.01569 -2.97699 D32 1.79657 -0.00166 0.00000 -0.00677 -0.00638 1.79019 D33 -2.71904 -0.00143 0.00000 -0.00310 -0.00321 -2.72225 D34 0.04240 -0.00047 0.00000 -0.01519 -0.01526 0.02715 D35 1.04130 -0.00054 0.00000 0.00053 0.00107 1.04237 D36 2.99169 -0.00226 0.00000 -0.00840 -0.00891 2.98279 D37 -1.20254 -0.00069 0.00000 0.02587 0.02541 -1.17713 D38 -1.06691 -0.00046 0.00000 -0.00835 -0.00786 -1.07477 D39 0.88349 -0.00218 0.00000 -0.01728 -0.01784 0.86565 D40 2.97244 -0.00060 0.00000 0.01699 0.01647 2.98892 D41 -3.13569 0.00053 0.00000 0.01592 0.01648 -3.11921 D42 -1.18530 -0.00119 0.00000 0.00699 0.00651 -1.17880 D43 0.90365 0.00038 0.00000 0.04126 0.04082 0.94447 D44 -0.52096 0.00115 0.00000 -0.01247 -0.01251 -0.53347 D45 1.58349 0.00032 0.00000 -0.00988 -0.00970 1.57379 D46 -2.68045 -0.00012 0.00000 -0.01950 -0.01931 -2.69976 D47 1.16031 0.00265 0.00000 0.01184 0.01114 1.17146 D48 -3.01842 0.00182 0.00000 0.01443 0.01395 -3.00447 D49 -0.99918 0.00138 0.00000 0.00481 0.00435 -0.99483 D50 2.98622 -0.00003 0.00000 -0.00696 -0.00720 2.97901 D51 -1.19252 -0.00086 0.00000 -0.00437 -0.00439 -1.19691 D52 0.82673 -0.00130 0.00000 -0.01399 -0.01400 0.81273 D53 -0.00106 0.00063 0.00000 0.00066 0.00057 -0.00050 D54 -1.84705 0.00085 0.00000 0.01253 0.01232 -1.83472 D55 1.73067 -0.00081 0.00000 0.03510 0.03419 1.76486 D56 1.84424 -0.00032 0.00000 -0.01111 -0.01080 1.83345 D57 -0.00174 -0.00011 0.00000 0.00076 0.00096 -0.00078 D58 -2.70721 -0.00177 0.00000 0.02333 0.02283 -2.68438 D59 -1.73860 0.00139 0.00000 -0.02605 -0.02596 -1.76456 D60 2.69860 0.00161 0.00000 -0.01418 -0.01420 2.68440 D61 -0.00687 -0.00006 0.00000 0.00839 0.00767 0.00079 D62 1.88335 -0.00131 0.00000 0.00045 -0.00026 1.88309 D63 -1.29236 -0.00121 0.00000 0.04697 0.04662 -1.24575 D64 -0.07462 0.00145 0.00000 0.06722 0.06654 -0.00808 D65 3.03285 0.00155 0.00000 0.11373 0.11342 -3.13692 D66 -2.81338 0.00014 0.00000 0.10227 0.10254 -2.71084 D67 0.29409 0.00025 0.00000 0.14878 0.14942 0.44350 D68 -1.86783 0.00085 0.00000 -0.10451 -0.10436 -1.97219 D69 1.32173 0.00055 0.00000 -0.16336 -0.16331 1.15842 D70 0.07748 -0.00127 0.00000 -0.06841 -0.06809 0.00939 D71 -3.01614 -0.00158 0.00000 -0.12726 -0.12705 3.13999 D72 2.82374 0.00000 0.00000 -0.10752 -0.10813 2.71562 D73 -0.26988 -0.00030 0.00000 -0.16637 -0.16708 -0.43696 D74 -0.02326 -0.00015 0.00000 0.02373 0.02359 0.00033 D75 2.05557 -0.00038 0.00000 0.02990 0.02987 2.08545 D76 -2.18879 -0.00048 0.00000 0.01783 0.01782 -2.17097 D77 -2.10455 0.00010 0.00000 0.01390 0.01376 -2.09080 D78 -0.02572 -0.00013 0.00000 0.02007 0.02003 -0.00568 D79 2.01310 -0.00023 0.00000 0.00800 0.00798 2.02108 D80 2.14396 0.00028 0.00000 0.02327 0.02310 2.16706 D81 -2.06039 0.00004 0.00000 0.02944 0.02938 -2.03102 D82 -0.02157 -0.00006 0.00000 0.01737 0.01732 -0.00425 D83 0.12230 -0.00202 0.00000 -0.10756 -0.10824 0.01406 D84 -2.99218 -0.00213 0.00000 -0.14518 -0.14523 -3.13742 D85 -0.12340 0.00197 0.00000 0.10869 0.10892 -0.01448 D86 2.98020 0.00225 0.00000 0.15602 0.15545 3.13565 Item Value Threshold Converged? Maximum Force 0.010618 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.435943 0.001800 NO RMS Displacement 0.050202 0.001200 NO Predicted change in Energy=-1.965679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477049 2.012757 0.511074 2 6 0 0.792261 1.366016 -0.676265 3 6 0 0.308260 1.235409 1.669426 4 6 0 0.460492 -0.132657 1.567774 5 6 0 -1.235207 0.441077 -0.782872 6 6 0 -1.341064 -0.326769 0.420468 7 6 0 1.418299 -0.716130 0.587215 8 6 0 1.601485 0.123250 -0.665716 9 6 0 -1.014087 -0.529828 -1.878759 10 6 0 -1.183844 -1.752313 0.037848 11 8 0 -0.977463 -1.834682 -1.350316 12 8 0 -1.184045 -2.818222 0.633066 13 8 0 -0.851720 -0.455820 -3.086847 14 1 0 0.221576 3.081684 0.518307 15 1 0 0.746774 1.894979 -1.641670 16 1 0 -0.062994 1.696142 2.596351 17 1 0 0.188516 -0.795150 2.406519 18 1 0 -1.682147 1.423914 -0.951230 19 1 0 -1.881418 -0.029897 1.322411 20 1 0 2.411653 -0.819251 1.108156 21 1 0 1.100754 -1.758343 0.310096 22 1 0 2.681362 0.433470 -0.751623 23 1 0 1.380233 -0.498015 -1.576520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388310 0.000000 3 C 1.405183 2.398662 0.000000 4 C 2.391587 2.718786 1.380258 0.000000 5 C 2.660130 2.231032 3.004500 2.954674 0.000000 6 C 2.964308 2.935884 2.592405 2.144666 1.431370 7 C 2.887659 2.514684 2.492363 1.489742 3.202712 8 C 2.493877 1.483045 2.891750 2.521077 2.856845 9 C 3.794670 2.881511 4.177832 3.769710 1.480716 10 C 4.142253 3.760176 3.716841 2.769079 2.342473 11 O 4.514771 3.718969 4.494150 3.671491 2.359555 12 O 5.110036 4.809155 4.442177 3.284880 3.553945 13 O 4.561198 3.439864 5.179570 4.846837 2.501956 14 H 1.099056 2.167071 2.177458 3.389756 3.284523 15 H 2.172770 1.101762 3.404510 3.807072 2.603769 16 H 2.177216 3.398596 1.099679 2.162525 3.790570 17 H 3.400045 3.812965 2.163519 1.102888 3.705059 18 H 2.673424 2.490312 3.296225 3.655024 1.092735 19 H 3.223827 3.618263 2.552666 2.356969 2.252025 20 H 3.481303 3.252995 2.993479 2.118889 4.296976 21 H 3.827609 3.290850 3.382067 2.152799 3.389504 22 H 2.991245 2.108086 3.483705 3.260731 3.916702 23 H 3.387885 2.151925 3.832761 3.296361 2.890034 6 7 8 9 10 6 C 0.000000 7 C 2.791682 0.000000 8 C 3.168739 1.519194 0.000000 9 C 2.331222 3.468752 2.956214 0.000000 10 C 1.484349 2.854230 3.430859 2.279621 0.000000 11 O 2.354078 3.277935 3.309553 1.408275 1.405836 12 O 2.505432 3.345607 4.254206 3.402190 1.220838 13 O 3.543638 4.326601 3.495055 1.221194 3.399252 14 H 3.750862 3.982497 3.472519 4.507306 5.057032 15 H 3.680712 3.498109 2.195914 3.006081 4.455424 16 H 3.234207 3.471299 3.985669 5.087841 4.437802 17 H 2.550175 2.197380 3.504079 4.458729 2.900023 18 H 2.250064 4.069321 3.543372 2.263564 3.363778 19 H 1.092527 3.449574 4.013317 3.354055 2.259077 20 H 3.846860 1.126394 2.165941 4.554242 3.865716 21 H 2.832677 1.124205 2.177919 3.282207 2.300770 22 H 4.258130 2.170114 1.126833 3.981798 4.510070 23 H 3.379755 2.175034 1.124494 2.413530 3.279320 11 12 13 14 15 11 O 0.000000 12 O 2.223472 0.000000 13 O 2.220948 4.419177 0.000000 14 H 5.394450 6.066121 5.163626 0.000000 15 H 4.119253 5.578238 3.189040 2.519841 0.000000 16 H 5.373932 5.048834 6.127949 2.513757 4.319268 17 H 4.068653 3.020245 5.601277 4.312341 4.892472 18 H 3.357722 4.555635 2.963759 2.920942 2.568709 19 H 3.349306 2.955720 4.547883 3.840716 4.404351 20 H 4.308281 4.141333 5.327263 4.512389 4.207186 21 H 2.661161 2.539283 4.128914 4.923633 4.157096 22 H 4.346256 5.237579 4.327444 3.830967 2.582794 23 H 2.719665 4.103797 2.695270 4.306394 2.476274 16 17 18 19 20 16 H 0.000000 17 H 2.511142 0.000000 18 H 3.909104 4.438255 0.000000 19 H 2.812258 2.458766 2.706052 0.000000 20 H 3.829596 2.574620 5.102162 4.370290 0.000000 21 H 4.302876 2.480909 4.411603 3.592444 1.799235 22 H 4.509409 4.206858 4.478955 5.033417 2.258502 23 H 4.930526 4.168103 3.669192 4.388770 2.893874 21 22 23 21 H 0.000000 22 H 2.903379 0.000000 23 H 2.286013 1.800293 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293177 0.765371 -0.624796 2 6 0 -1.364271 1.393516 0.193722 3 6 0 -2.304983 -0.639199 -0.664597 4 6 0 -1.389755 -1.323836 0.109188 5 6 0 0.320590 0.748929 -1.119006 6 6 0 0.247093 -0.680552 -1.118209 7 6 0 -0.931218 -0.763735 1.411248 8 6 0 -0.917768 0.754756 1.455483 9 6 0 1.467812 1.107800 -0.254361 10 6 0 1.350981 -1.168825 -0.254315 11 8 0 2.056097 -0.065196 0.256754 12 8 0 1.757948 -2.263173 0.102370 13 8 0 1.990348 2.149883 0.109417 14 1 0 -2.902264 1.345459 -1.332210 15 1 0 -1.181799 2.477537 0.119686 16 1 0 -2.938537 -1.167326 -1.391911 17 1 0 -1.256710 -2.412796 -0.004072 18 1 0 -0.040800 1.403624 -1.915775 19 1 0 -0.177974 -1.298946 -1.912264 20 1 0 -1.629782 -1.147735 2.207059 21 1 0 0.086690 -1.165987 1.667949 22 1 0 -1.613381 1.109893 2.267734 23 1 0 0.107599 1.118815 1.739335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220994 0.8900670 0.6816516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4536996743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.009079 -0.012334 0.019948 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.484889108923E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9990 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 0.000558411 -0.001253321 -0.000291176 2 6 -0.003337693 0.003955769 0.000329797 3 6 0.003437130 0.012951255 -0.000748656 4 6 0.006710477 -0.009650779 0.001453632 5 6 -0.003326320 -0.014935287 0.026253083 6 6 -0.006093277 0.014244597 -0.021285499 7 6 0.002802218 -0.000577259 0.001362859 8 6 0.002421673 -0.002037235 -0.000949217 9 6 0.001748228 0.001192979 -0.004342432 10 6 -0.002272841 -0.001545991 -0.000542122 11 8 -0.000304859 -0.002105166 -0.001258506 12 8 -0.001360282 -0.000455404 0.002384144 13 8 -0.000603542 0.002061998 -0.000730890 14 1 -0.000635467 -0.000021327 0.000300850 15 1 -0.000157339 0.001133177 0.000331652 16 1 -0.001184389 0.000362334 -0.000501807 17 1 -0.000478366 -0.000068347 0.000480533 18 1 0.002655359 -0.001612112 -0.000599228 19 1 -0.002943464 -0.001034389 -0.001768623 20 1 -0.000047050 -0.000013210 0.000276626 21 1 0.002036729 -0.000387584 0.000083485 22 1 0.000306207 -0.000408409 0.000059375 23 1 0.000068458 0.000203712 -0.000297879 ------------------------------------------------------------------- Cartesian Forces: Max 0.026253083 RMS 0.005475478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019313317 RMS 0.002479951 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09691 -0.00834 0.00099 0.00243 0.00561 Eigenvalues --- 0.00708 0.01053 0.01275 0.01452 0.01606 Eigenvalues --- 0.01777 0.02049 0.02080 0.02417 0.02630 Eigenvalues --- 0.02844 0.02982 0.03068 0.03293 0.03609 Eigenvalues --- 0.03672 0.03789 0.04011 0.04067 0.04212 Eigenvalues --- 0.04421 0.05617 0.06334 0.06497 0.06861 Eigenvalues --- 0.07531 0.09122 0.09312 0.09620 0.09924 Eigenvalues --- 0.10719 0.12216 0.14838 0.14883 0.17316 Eigenvalues --- 0.21893 0.24573 0.24845 0.25224 0.26976 Eigenvalues --- 0.28836 0.30362 0.31997 0.32688 0.33087 Eigenvalues --- 0.33207 0.33472 0.33703 0.33802 0.35327 Eigenvalues --- 0.36260 0.36812 0.37134 0.41179 0.48723 Eigenvalues --- 0.69819 1.20129 1.21090 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 D5 1 0.61058 0.55275 -0.20388 -0.12587 0.12145 R7 D60 D58 D33 D86 1 -0.11700 0.11416 -0.11100 -0.10856 0.10494 RFO step: Lambda0=9.962142803D-04 Lambda=-1.08125087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.05985499 RMS(Int)= 0.00257596 Iteration 2 RMS(Cart)= 0.00298613 RMS(Int)= 0.00085034 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00085032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62353 -0.00258 0.00000 0.01309 0.01313 2.63665 R2 2.65541 -0.00578 0.00000 -0.01484 -0.01506 2.64035 R3 2.07691 0.00013 0.00000 0.00052 0.00052 2.07744 R4 4.21604 0.00319 0.00000 -0.18620 -0.18544 4.03060 R5 2.80255 0.00444 0.00000 0.00501 0.00503 2.80757 R6 2.08203 0.00026 0.00000 0.00010 0.00010 2.08213 R7 2.60831 0.00938 0.00000 0.04252 0.04228 2.65059 R8 2.07809 0.00013 0.00000 -0.00175 -0.00175 2.07634 R9 4.05283 0.01208 0.00000 0.12160 0.12133 4.17416 R10 2.81520 0.00228 0.00000 0.00283 0.00234 2.81754 R11 2.08416 0.00052 0.00000 -0.00138 -0.00138 2.08278 R12 2.70490 -0.01931 0.00000 -0.02524 -0.02432 2.68058 R13 2.79815 0.00268 0.00000 0.00130 0.00163 2.79978 R14 2.06497 -0.00244 0.00000 0.00055 0.00055 2.06552 R15 2.80501 0.00216 0.00000 0.00771 0.00742 2.81243 R16 2.06458 -0.00029 0.00000 0.00530 0.00530 2.06987 R17 2.87086 0.00123 0.00000 0.00408 0.00347 2.87433 R18 2.12858 0.00009 0.00000 0.00017 0.00017 2.12875 R19 2.12444 -0.00024 0.00000 -0.00146 -0.00146 2.12298 R20 2.12940 0.00018 0.00000 -0.00102 -0.00102 2.12838 R21 2.12499 0.00012 0.00000 -0.00046 -0.00046 2.12452 R22 2.66125 0.00109 0.00000 -0.00202 -0.00189 2.65937 R23 2.30772 0.00077 0.00000 0.00063 0.00063 2.30835 R24 2.65665 0.00116 0.00000 0.00316 0.00292 2.65957 R25 2.30705 0.00156 0.00000 0.00140 0.00140 2.30844 A1 2.06528 0.00069 0.00000 -0.00268 -0.00302 2.06226 A2 2.10771 0.00008 0.00000 -0.00442 -0.00434 2.10336 A3 2.09982 -0.00089 0.00000 0.00436 0.00442 2.10423 A4 1.59847 -0.00042 0.00000 0.02277 0.02267 1.62113 A5 2.10386 0.00159 0.00000 -0.00169 -0.00180 2.10206 A6 2.11340 -0.00213 0.00000 -0.00623 -0.00620 2.10719 A7 1.72014 0.00036 0.00000 0.01747 0.01739 1.73753 A8 1.69074 0.00073 0.00000 -0.01789 -0.01768 1.67306 A9 2.01649 0.00031 0.00000 0.00019 -0.00005 2.01644 A10 2.06503 -0.00087 0.00000 -0.00915 -0.00975 2.05528 A11 2.09858 -0.00028 0.00000 0.01139 0.01156 2.11014 A12 2.11132 0.00093 0.00000 -0.00431 -0.00406 2.10726 A13 1.60727 -0.00172 0.00000 -0.00218 -0.00255 1.60471 A14 2.10318 -0.00009 0.00000 -0.01344 -0.01329 2.08989 A15 2.10851 -0.00026 0.00000 -0.00113 -0.00117 2.10734 A16 1.72391 0.00187 0.00000 0.02435 0.02413 1.74803 A17 1.71663 0.00057 0.00000 -0.00107 -0.00058 1.71605 A18 2.00849 0.00011 0.00000 0.00661 0.00630 2.01479 A19 1.82289 0.00450 0.00000 0.08394 0.08434 1.90723 A20 1.74314 -0.00107 0.00000 0.00659 0.00419 1.74733 A21 1.57697 -0.00314 0.00000 -0.03373 -0.03347 1.54350 A22 1.85615 0.00248 0.00000 0.01861 0.01688 1.87304 A23 2.19170 -0.00034 0.00000 -0.01499 -0.01497 2.17673 A24 2.13744 -0.00222 0.00000 -0.02864 -0.02862 2.10883 A25 1.91671 -0.00162 0.00000 -0.07925 -0.07850 1.83821 A26 1.70706 0.00018 0.00000 0.06308 0.06260 1.76966 A27 1.52001 0.00219 0.00000 0.09958 0.09776 1.61777 A28 1.86570 0.00231 0.00000 -0.01145 -0.01084 1.85486 A29 2.19549 -0.00105 0.00000 -0.04196 -0.04042 2.15507 A30 2.12487 -0.00186 0.00000 0.01383 0.00725 2.13212 A31 1.98665 -0.00212 0.00000 -0.00424 -0.00502 1.98163 A32 1.87386 0.00060 0.00000 -0.00204 -0.00187 1.87199 A33 1.92169 0.00130 0.00000 0.01205 0.01238 1.93407 A34 1.90252 0.00142 0.00000 0.00751 0.00798 1.91049 A35 1.92088 -0.00027 0.00000 -0.00429 -0.00428 1.91661 A36 1.85275 -0.00083 0.00000 -0.00936 -0.00947 1.84328 A37 1.98567 -0.00058 0.00000 -0.00472 -0.00493 1.98073 A38 1.86677 -0.00008 0.00000 0.00827 0.00841 1.87518 A39 1.92821 0.00057 0.00000 -0.00307 -0.00307 1.92514 A40 1.90767 0.00074 0.00000 0.00073 0.00092 1.90859 A41 1.91668 -0.00043 0.00000 0.00119 0.00112 1.91780 A42 1.85345 -0.00018 0.00000 -0.00203 -0.00206 1.85139 A43 1.91103 -0.00036 0.00000 -0.00881 -0.00921 1.90182 A44 2.36354 -0.00220 0.00000 -0.00157 -0.00143 2.36211 A45 2.00855 0.00258 0.00000 0.01024 0.01040 2.01895 A46 1.90323 -0.00001 0.00000 0.00587 0.00427 1.90751 A47 2.36430 -0.00236 0.00000 -0.00594 -0.00552 2.35878 A48 2.01561 0.00236 0.00000 -0.00031 0.00011 2.01572 A49 1.88854 -0.00443 0.00000 -0.00277 -0.00412 1.88441 D1 1.20802 -0.00093 0.00000 -0.00106 -0.00126 1.20676 D2 -0.55308 -0.00132 0.00000 -0.03506 -0.03518 -0.58826 D3 2.93592 -0.00059 0.00000 -0.00884 -0.00895 2.92698 D4 -1.77970 0.00002 0.00000 0.01868 0.01859 -1.76111 D5 2.74238 -0.00037 0.00000 -0.01532 -0.01533 2.72705 D6 -0.05180 0.00036 0.00000 0.01090 0.01090 -0.04089 D7 -0.00326 -0.00045 0.00000 0.00689 0.00690 0.00364 D8 -3.00844 0.00126 0.00000 0.02430 0.02464 -2.98380 D9 2.98518 -0.00131 0.00000 -0.01355 -0.01377 2.97142 D10 -0.02000 0.00040 0.00000 0.00386 0.00398 -0.01602 D11 -1.03670 -0.00084 0.00000 0.00584 0.00608 -1.03062 D12 -2.95430 -0.00439 0.00000 -0.03963 -0.03984 -2.99414 D13 1.18055 -0.00132 0.00000 -0.00400 -0.00431 1.17624 D14 1.07891 0.00074 0.00000 0.01067 0.01149 1.09040 D15 -0.83869 -0.00280 0.00000 -0.03480 -0.03442 -0.87312 D16 -2.98703 0.00026 0.00000 0.00082 0.00110 -2.98592 D17 3.12458 0.00130 0.00000 0.01045 0.01087 3.13545 D18 1.20697 -0.00224 0.00000 -0.03502 -0.03505 1.17193 D19 -0.94136 0.00082 0.00000 0.00060 0.00048 -0.94088 D20 0.52973 0.00153 0.00000 0.01471 0.01493 0.54466 D21 -1.57847 0.00101 0.00000 0.01097 0.01101 -1.56746 D22 2.69481 0.00097 0.00000 0.01035 0.01036 2.70518 D23 -1.16264 0.00145 0.00000 -0.02254 -0.02224 -1.18488 D24 3.01236 0.00093 0.00000 -0.02628 -0.02617 2.98619 D25 1.00245 0.00089 0.00000 -0.02690 -0.02681 0.97564 D26 -2.94090 0.00035 0.00000 -0.01133 -0.01116 -2.95206 D27 1.23409 -0.00017 0.00000 -0.01507 -0.01508 1.21901 D28 -0.77582 -0.00021 0.00000 -0.01569 -0.01573 -0.79154 D29 -1.21395 0.00112 0.00000 0.01370 0.01433 -1.19962 D30 0.55680 0.00225 0.00000 0.03879 0.03882 0.59561 D31 -2.97699 0.00155 0.00000 0.01647 0.01675 -2.96024 D32 1.79019 -0.00070 0.00000 -0.00257 -0.00211 1.78808 D33 -2.72225 0.00042 0.00000 0.02252 0.02238 -2.69987 D34 0.02715 -0.00028 0.00000 0.00020 0.00032 0.02746 D35 1.04237 -0.00042 0.00000 0.01020 0.01026 1.05263 D36 2.98279 0.00174 0.00000 0.00261 -0.00003 2.98275 D37 -1.17713 0.00015 0.00000 0.03106 0.03355 -1.14358 D38 -1.07477 -0.00024 0.00000 0.02104 0.02100 -1.05377 D39 0.86565 0.00192 0.00000 0.01345 0.01071 0.87636 D40 2.98892 0.00033 0.00000 0.04190 0.04429 3.03321 D41 -3.11921 -0.00095 0.00000 0.00848 0.00849 -3.11072 D42 -1.17880 0.00121 0.00000 0.00089 -0.00180 -1.18060 D43 0.94447 -0.00038 0.00000 0.02934 0.03178 0.97626 D44 -0.53347 -0.00122 0.00000 -0.05681 -0.05683 -0.59030 D45 1.57379 -0.00033 0.00000 -0.05143 -0.05124 1.52255 D46 -2.69976 -0.00030 0.00000 -0.05741 -0.05710 -2.75686 D47 1.17146 -0.00212 0.00000 -0.04757 -0.04846 1.12299 D48 -3.00447 -0.00124 0.00000 -0.04219 -0.04287 -3.04734 D49 -0.99483 -0.00121 0.00000 -0.04816 -0.04873 -1.04356 D50 2.97901 -0.00047 0.00000 -0.03436 -0.03458 2.94444 D51 -1.19691 0.00041 0.00000 -0.02898 -0.02899 -1.22590 D52 0.81273 0.00044 0.00000 -0.03496 -0.03485 0.77788 D53 -0.00050 -0.00107 0.00000 -0.01238 -0.01261 -0.01311 D54 -1.83472 -0.00166 0.00000 -0.04644 -0.04694 -1.88166 D55 1.76486 0.00001 0.00000 0.03521 0.03474 1.79959 D56 1.83345 0.00030 0.00000 0.03261 0.03305 1.86650 D57 -0.00078 -0.00029 0.00000 -0.00144 -0.00128 -0.00206 D58 -2.68438 0.00137 0.00000 0.08020 0.08040 -2.60398 D59 -1.76456 -0.00037 0.00000 -0.02812 -0.02800 -1.79256 D60 2.68440 -0.00096 0.00000 -0.06218 -0.06233 2.62207 D61 0.00079 0.00070 0.00000 0.01947 0.01935 0.02014 D62 1.88309 0.00520 0.00000 0.15339 0.15362 2.03671 D63 -1.24575 0.00351 0.00000 0.16914 0.16958 -1.07616 D64 -0.00808 0.00003 0.00000 0.05515 0.05496 0.04688 D65 -3.13692 -0.00166 0.00000 0.07091 0.07092 -3.06599 D66 -2.71084 0.00012 0.00000 0.10969 0.10940 -2.60144 D67 0.44350 -0.00157 0.00000 0.12544 0.12537 0.56887 D68 -1.97219 0.00150 0.00000 0.01171 0.01137 -1.96082 D69 1.15842 0.00160 0.00000 -0.03423 -0.03415 1.12427 D70 0.00939 0.00047 0.00000 -0.05263 -0.05287 -0.04348 D71 3.13999 0.00057 0.00000 -0.09858 -0.09839 3.04161 D72 2.71562 -0.00092 0.00000 -0.14772 -0.14840 2.56722 D73 -0.43696 -0.00082 0.00000 -0.19366 -0.19391 -0.63087 D74 0.00033 0.00064 0.00000 0.03109 0.03097 0.03130 D75 2.08545 0.00069 0.00000 0.03905 0.03908 2.12453 D76 -2.17097 0.00066 0.00000 0.03769 0.03776 -2.13321 D77 -2.09080 0.00025 0.00000 0.03113 0.03100 -2.05980 D78 -0.00568 0.00030 0.00000 0.03910 0.03912 0.03343 D79 2.02108 0.00027 0.00000 0.03774 0.03780 2.05888 D80 2.16706 0.00058 0.00000 0.04050 0.04024 2.20730 D81 -2.03102 0.00063 0.00000 0.04846 0.04836 -1.98266 D82 -0.00425 0.00059 0.00000 0.04710 0.04703 0.04278 D83 0.01406 0.00021 0.00000 -0.08888 -0.08816 -0.07410 D84 -3.13742 0.00148 0.00000 -0.10116 -0.10067 3.04509 D85 -0.01448 -0.00039 0.00000 0.08735 0.08755 0.07307 D86 3.13565 -0.00044 0.00000 0.12310 0.12316 -3.02438 Item Value Threshold Converged? Maximum Force 0.019313 0.000450 NO RMS Force 0.002480 0.000300 NO Maximum Displacement 0.263460 0.001800 NO RMS Displacement 0.059636 0.001200 NO Predicted change in Energy=-5.607896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467422 2.009900 0.510411 2 6 0 0.747994 1.337264 -0.679372 3 6 0 0.336600 1.255611 1.679231 4 6 0 0.500750 -0.133968 1.581778 5 6 0 -1.179270 0.425844 -0.744438 6 6 0 -1.370342 -0.349678 0.427827 7 6 0 1.477675 -0.696755 0.606122 8 6 0 1.597169 0.118177 -0.672606 9 6 0 -0.983191 -0.517322 -1.870078 10 6 0 -1.291377 -1.773906 0.003205 11 8 0 -1.116880 -1.834141 -1.392020 12 8 0 -1.294172 -2.850896 0.579688 13 8 0 -0.718781 -0.409697 -3.057776 14 1 0 0.193478 3.074486 0.498532 15 1 0 0.662313 1.850985 -1.650321 16 1 0 -0.027058 1.714287 2.609083 17 1 0 0.243453 -0.792347 2.427409 18 1 0 -1.609156 1.416665 -0.912292 19 1 0 -1.988936 -0.026381 1.271965 20 1 0 2.478894 -0.736452 1.120857 21 1 0 1.223676 -1.762209 0.356332 22 1 0 2.665247 0.450052 -0.805280 23 1 0 1.359215 -0.527900 -1.561368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395257 0.000000 3 C 1.397213 2.395604 0.000000 4 C 2.396895 2.708958 1.402631 0.000000 5 C 2.606813 2.132901 2.976667 2.923549 0.000000 6 C 2.991957 2.925579 2.656429 2.208873 1.418502 7 C 2.890632 2.514391 2.503068 1.490978 3.184901 8 C 2.500895 1.485704 2.900678 2.519516 2.794358 9 C 3.762692 2.802547 4.181236 3.776817 1.481578 10 C 4.203310 3.782105 3.825879 2.897069 2.326034 11 O 4.572297 3.747456 4.592576 3.788243 2.351762 12 O 5.170624 4.826630 4.553220 3.406997 3.536034 13 O 4.471408 3.295468 5.130918 4.805075 2.502342 14 H 1.099331 2.170918 2.173209 3.400296 3.231828 15 H 2.175316 1.101814 3.398010 3.796394 2.498616 16 H 2.176309 3.399527 1.098752 2.179446 3.772768 17 H 3.402592 3.800249 2.182334 1.102160 3.683578 18 H 2.586153 2.369960 3.244672 3.616152 1.093025 19 H 3.280259 3.627400 2.686538 2.511194 2.219447 20 H 3.458484 3.246095 2.978174 2.118605 4.267601 21 H 3.850255 3.302376 3.412361 2.162293 3.431242 22 H 2.999101 2.116331 3.499189 3.274779 3.845075 23 H 3.395290 2.151823 3.837725 3.281998 2.832121 6 7 8 9 10 6 C 0.000000 7 C 2.874622 0.000000 8 C 3.199370 1.521032 0.000000 9 C 2.336313 3.495658 2.914799 0.000000 10 C 1.488276 3.031734 3.518579 2.276658 0.000000 11 O 2.362142 3.466689 3.419819 1.407276 1.407383 12 O 2.506981 3.510578 4.329375 3.397592 1.221576 13 O 3.546487 4.281468 3.366201 1.221525 3.399785 14 H 3.765027 3.985347 3.475870 4.460487 5.094806 15 H 3.645999 3.499618 2.198296 2.892206 4.437442 16 H 3.289717 3.476952 3.994392 5.094816 4.533938 17 H 2.607416 2.202164 3.503098 4.477576 3.032479 18 H 2.230005 4.037406 3.467570 2.247107 3.334496 19 H 1.095330 3.593068 4.081961 3.335413 2.269402 20 H 3.930204 1.126484 2.173554 4.580364 4.066989 21 H 2.954537 1.123433 2.175790 3.372967 2.539750 22 H 4.294893 2.171992 1.126292 3.921824 4.610261 23 H 3.382180 2.177282 1.124248 2.362685 3.320550 11 12 13 14 15 11 O 0.000000 12 O 2.225501 0.000000 13 O 2.227615 4.418334 0.000000 14 H 5.420871 6.109815 5.061529 0.000000 15 H 4.100293 5.559538 2.999839 2.516809 0.000000 16 H 5.457827 5.154116 6.091230 2.520556 4.316994 17 H 4.186153 3.164804 5.582077 4.321512 4.877554 18 H 3.322682 4.531810 2.954906 2.826355 2.427528 19 H 3.335460 2.989955 4.528453 3.869949 4.369597 20 H 4.522063 4.358872 5.271894 4.487055 4.204072 21 H 2.922347 2.752216 4.154343 4.947236 4.170966 22 H 4.457161 5.337733 4.155063 3.833695 2.586204 23 H 2.804637 4.125639 2.563450 4.310373 2.480460 16 17 18 19 20 16 H 0.000000 17 H 2.527726 0.000000 18 H 3.871911 4.411973 0.000000 19 H 2.943938 2.627797 2.645297 0.000000 20 H 3.807983 2.589864 5.047946 4.526426 0.000000 21 H 4.327268 2.488138 4.442925 3.764620 1.792274 22 H 4.528209 4.225982 4.383641 5.118921 2.269917 23 H 4.933743 4.150325 3.607472 4.414681 2.914018 21 22 23 21 H 0.000000 22 H 2.884712 0.000000 23 H 2.284614 1.798271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304950 0.660244 -0.692087 2 6 0 -1.375232 1.334496 0.100221 3 6 0 -2.309668 -0.736570 -0.659009 4 6 0 -1.378990 -1.373425 0.175033 5 6 0 0.271480 0.682559 -1.088301 6 6 0 0.310412 -0.735383 -1.096948 7 6 0 -0.988933 -0.740149 1.467253 8 6 0 -0.964604 0.779821 1.415910 9 6 0 1.399350 1.149587 -0.248737 10 6 0 1.475024 -1.125799 -0.256580 11 8 0 2.138179 0.033760 0.186564 12 8 0 1.930651 -2.181820 0.155090 13 8 0 1.794589 2.234416 0.150083 14 1 0 -2.898493 1.203680 -1.441028 15 1 0 -1.194038 2.412462 -0.038171 16 1 0 -2.916269 -1.315778 -1.368804 17 1 0 -1.221418 -2.462610 0.114993 18 1 0 -0.112100 1.299765 -1.904773 19 1 0 -0.028831 -1.343958 -1.942110 20 1 0 -1.732951 -1.077652 2.242815 21 1 0 0.007102 -1.125378 1.815987 22 1 0 -1.671066 1.190825 2.190842 23 1 0 0.057370 1.155520 1.695828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233671 0.8750094 0.6739438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2082477826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 0.014229 0.005337 -0.022202 Ang= 3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.483836582172E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9990 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 0.000483039 -0.000590809 0.004907239 2 6 -0.004380486 -0.001590480 -0.002477244 3 6 0.002155725 -0.007344666 -0.003765742 4 6 -0.004643131 0.005040248 -0.002148646 5 6 -0.002009720 0.003546386 0.005690229 6 6 0.003264926 0.004134344 -0.004566376 7 6 -0.001081816 0.000307007 0.001071044 8 6 0.003693045 -0.001196420 0.001131670 9 6 -0.000395422 -0.002214537 -0.004857140 10 6 0.003442769 -0.001520273 0.006385739 11 8 0.002488603 -0.001363617 -0.000979027 12 8 -0.002590369 0.001512034 0.000338713 13 8 -0.001878453 0.001189515 0.000000565 14 1 0.000366891 0.000214773 0.000393456 15 1 0.001828973 0.001987745 -0.000391738 16 1 -0.000354044 -0.000008340 -0.000365195 17 1 -0.001253145 0.000907099 -0.000427343 18 1 -0.002195999 -0.000215739 -0.001276817 19 1 0.004349231 -0.003500246 0.000868494 20 1 0.000074124 0.000895685 0.000054706 21 1 -0.002334991 -0.000074102 0.000345618 22 1 0.000197103 -0.000196778 0.000368010 23 1 0.000773148 0.000081173 -0.000300217 ------------------------------------------------------------------- Cartesian Forces: Max 0.007344666 RMS 0.002571378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007625954 RMS 0.001443926 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09784 -0.00168 0.00101 0.00257 0.00698 Eigenvalues --- 0.00831 0.01102 0.01282 0.01455 0.01610 Eigenvalues --- 0.01810 0.02092 0.02423 0.02475 0.02874 Eigenvalues --- 0.02935 0.03017 0.03269 0.03330 0.03613 Eigenvalues --- 0.03677 0.03829 0.04028 0.04155 0.04307 Eigenvalues --- 0.04807 0.06241 0.06435 0.06501 0.06884 Eigenvalues --- 0.07615 0.09172 0.09482 0.09611 0.09896 Eigenvalues --- 0.10734 0.12314 0.14827 0.14934 0.17193 Eigenvalues --- 0.21776 0.24413 0.25091 0.25299 0.26955 Eigenvalues --- 0.28547 0.30381 0.31938 0.32720 0.33087 Eigenvalues --- 0.33206 0.33492 0.33758 0.33901 0.35329 Eigenvalues --- 0.36262 0.36853 0.37281 0.41414 0.48858 Eigenvalues --- 0.69862 1.20109 1.21098 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R1 D5 1 0.62570 0.53572 -0.20350 -0.12682 0.12084 D60 R7 D58 D33 R2 1 0.11841 -0.11801 -0.11650 -0.10911 0.09428 RFO step: Lambda0=2.109184294D-05 Lambda=-3.58647626D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.05389564 RMS(Int)= 0.00186471 Iteration 2 RMS(Cart)= 0.00223974 RMS(Int)= 0.00042179 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00042177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63665 0.00146 0.00000 0.01891 0.01894 2.65560 R2 2.64035 -0.00273 0.00000 -0.01215 -0.01207 2.62828 R3 2.07744 0.00011 0.00000 0.00041 0.00041 2.07785 R4 4.03060 0.00197 0.00000 0.16506 0.16481 4.19541 R5 2.80757 0.00280 0.00000 0.01482 0.01467 2.82224 R6 2.08213 0.00113 0.00000 0.00206 0.00206 2.08419 R7 2.65059 -0.00763 0.00000 0.01225 0.01229 2.66287 R8 2.07634 -0.00020 0.00000 0.00043 0.00043 2.07677 R9 4.17416 -0.00701 0.00000 -0.19089 -0.19057 3.98359 R10 2.81754 -0.00286 0.00000 -0.00128 -0.00126 2.81628 R11 2.08278 -0.00058 0.00000 0.00039 0.00039 2.08317 R12 2.68058 -0.00213 0.00000 -0.03721 -0.03737 2.64321 R13 2.79978 0.00377 0.00000 0.01726 0.01722 2.81700 R14 2.06552 0.00086 0.00000 0.00124 0.00124 2.06676 R15 2.81243 -0.00134 0.00000 0.00267 0.00256 2.81499 R16 2.06987 -0.00282 0.00000 -0.00047 -0.00047 2.06940 R17 2.87433 -0.00031 0.00000 -0.00029 -0.00046 2.87387 R18 2.12875 0.00006 0.00000 0.00064 0.00064 2.12939 R19 2.12298 0.00052 0.00000 -0.00058 -0.00058 2.12240 R20 2.12838 0.00009 0.00000 -0.00071 -0.00071 2.12767 R21 2.12452 0.00003 0.00000 -0.00029 -0.00029 2.12424 R22 2.65937 0.00223 0.00000 0.00626 0.00649 2.66586 R23 2.30835 -0.00030 0.00000 -0.00028 -0.00028 2.30807 R24 2.65957 0.00322 0.00000 0.00439 0.00459 2.66416 R25 2.30844 -0.00117 0.00000 -0.00003 -0.00003 2.30841 A1 2.06226 -0.00076 0.00000 -0.00135 -0.00138 2.06087 A2 2.10336 0.00068 0.00000 -0.00334 -0.00339 2.09997 A3 2.10423 0.00005 0.00000 0.00147 0.00135 2.10558 A4 1.62113 -0.00041 0.00000 -0.00802 -0.00837 1.61276 A5 2.10206 -0.00154 0.00000 -0.00578 -0.00602 2.09605 A6 2.10719 0.00069 0.00000 -0.00443 -0.00453 2.10266 A7 1.73753 0.00018 0.00000 -0.02530 -0.02549 1.71205 A8 1.67306 0.00130 0.00000 0.04586 0.04616 1.71923 A9 2.01644 0.00048 0.00000 0.00582 0.00607 2.02251 A10 2.05528 0.00225 0.00000 -0.00190 -0.00191 2.05336 A11 2.11014 -0.00135 0.00000 0.00083 0.00078 2.11092 A12 2.10726 -0.00091 0.00000 -0.00141 -0.00150 2.10576 A13 1.60471 0.00055 0.00000 0.02227 0.02246 1.62717 A14 2.08989 0.00037 0.00000 -0.01146 -0.01247 2.07742 A15 2.10734 -0.00052 0.00000 -0.00941 -0.00938 2.09796 A16 1.74803 0.00002 0.00000 0.04325 0.04341 1.79144 A17 1.71605 -0.00068 0.00000 -0.02710 -0.02719 1.68886 A18 2.01479 0.00018 0.00000 0.00526 0.00530 2.02009 A19 1.90723 -0.00245 0.00000 -0.05196 -0.05187 1.85536 A20 1.74733 0.00078 0.00000 0.05156 0.05220 1.79953 A21 1.54350 0.00225 0.00000 0.04084 0.04096 1.58446 A22 1.87304 0.00021 0.00000 -0.00457 -0.00467 1.86836 A23 2.17673 -0.00019 0.00000 0.00290 0.00347 2.18020 A24 2.10883 -0.00043 0.00000 -0.02045 -0.02193 2.08690 A25 1.83821 0.00278 0.00000 0.06103 0.06112 1.89933 A26 1.76966 -0.00163 0.00000 -0.02586 -0.02657 1.74309 A27 1.61777 -0.00221 0.00000 -0.00009 -0.00147 1.61630 A28 1.85486 0.00179 0.00000 0.01729 0.01681 1.87167 A29 2.15507 0.00043 0.00000 0.00987 0.00925 2.16432 A30 2.13212 -0.00160 0.00000 -0.04801 -0.04778 2.08434 A31 1.98163 0.00112 0.00000 -0.00358 -0.00379 1.97783 A32 1.87199 -0.00061 0.00000 -0.00409 -0.00401 1.86797 A33 1.93407 -0.00124 0.00000 0.00050 0.00053 1.93460 A34 1.91049 -0.00052 0.00000 -0.00311 -0.00309 1.90741 A35 1.91661 0.00031 0.00000 0.00546 0.00553 1.92214 A36 1.84328 0.00092 0.00000 0.00513 0.00511 1.84839 A37 1.98073 -0.00181 0.00000 -0.00118 -0.00156 1.97918 A38 1.87518 0.00122 0.00000 0.00699 0.00706 1.88224 A39 1.92514 0.00023 0.00000 -0.00484 -0.00468 1.92046 A40 1.90859 0.00014 0.00000 0.00268 0.00284 1.91142 A41 1.91780 0.00076 0.00000 0.00089 0.00094 1.91874 A42 1.85139 -0.00045 0.00000 -0.00460 -0.00464 1.84675 A43 1.90182 -0.00133 0.00000 -0.00442 -0.00556 1.89626 A44 2.36211 -0.00065 0.00000 -0.00708 -0.00663 2.35548 A45 2.01895 0.00197 0.00000 0.01093 0.01135 2.03030 A46 1.90751 -0.00034 0.00000 -0.01158 -0.01273 1.89477 A47 2.35878 -0.00125 0.00000 -0.00392 -0.00344 2.35534 A48 2.01572 0.00165 0.00000 0.01461 0.01510 2.03083 A49 1.88441 -0.00028 0.00000 -0.00367 -0.00488 1.87953 D1 1.20676 -0.00086 0.00000 -0.04403 -0.04427 1.16249 D2 -0.58826 -0.00053 0.00000 -0.00831 -0.00835 -0.59661 D3 2.92698 0.00051 0.00000 0.00421 0.00404 2.93102 D4 -1.76111 -0.00064 0.00000 -0.02339 -0.02359 -1.78471 D5 2.72705 -0.00031 0.00000 0.01233 0.01233 2.73938 D6 -0.04089 0.00073 0.00000 0.02485 0.02472 -0.01618 D7 0.00364 0.00037 0.00000 0.00182 0.00171 0.00534 D8 -2.98380 0.00052 0.00000 0.01997 0.01994 -2.96386 D9 2.97142 0.00021 0.00000 -0.01933 -0.01953 2.95189 D10 -0.01602 0.00037 0.00000 -0.00118 -0.00129 -0.01731 D11 -1.03062 0.00107 0.00000 0.01876 0.01829 -1.01233 D12 -2.99414 0.00131 0.00000 0.01808 0.01933 -2.97481 D13 1.17624 0.00125 0.00000 0.02718 0.02624 1.20248 D14 1.09040 -0.00058 0.00000 0.00689 0.00661 1.09701 D15 -0.87312 -0.00034 0.00000 0.00621 0.00765 -0.86547 D16 -2.98592 -0.00040 0.00000 0.01531 0.01456 -2.97136 D17 3.13545 0.00027 0.00000 0.01889 0.01833 -3.12941 D18 1.17193 0.00051 0.00000 0.01821 0.01937 1.19130 D19 -0.94088 0.00046 0.00000 0.02731 0.02629 -0.91459 D20 0.54466 0.00018 0.00000 -0.02038 -0.02035 0.52431 D21 -1.56746 0.00029 0.00000 -0.02789 -0.02788 -1.59534 D22 2.70518 0.00002 0.00000 -0.02380 -0.02383 2.68134 D23 -1.18488 0.00097 0.00000 0.00643 0.00663 -1.17826 D24 2.98619 0.00108 0.00000 -0.00107 -0.00090 2.98528 D25 0.97564 0.00081 0.00000 0.00301 0.00314 0.97878 D26 -2.95206 -0.00073 0.00000 -0.03423 -0.03423 -2.98629 D27 1.21901 -0.00063 0.00000 -0.04174 -0.04175 1.17725 D28 -0.79154 -0.00089 0.00000 -0.03765 -0.03771 -0.82926 D29 -1.19962 -0.00004 0.00000 -0.02566 -0.02562 -1.22524 D30 0.59561 0.00038 0.00000 0.03599 0.03583 0.63145 D31 -2.96024 0.00051 0.00000 -0.00611 -0.00598 -2.96622 D32 1.78808 -0.00023 0.00000 -0.04358 -0.04359 1.74449 D33 -2.69987 0.00018 0.00000 0.01808 0.01787 -2.68200 D34 0.02746 0.00031 0.00000 -0.02403 -0.02395 0.00351 D35 1.05263 -0.00059 0.00000 0.01450 0.01549 1.06812 D36 2.98275 0.00164 0.00000 0.04314 0.04286 3.02561 D37 -1.14358 -0.00094 0.00000 -0.01162 -0.01140 -1.15498 D38 -1.05377 -0.00110 0.00000 0.01487 0.01505 -1.03872 D39 0.87636 0.00112 0.00000 0.04352 0.04242 0.91877 D40 3.03321 -0.00145 0.00000 -0.01125 -0.01184 3.02137 D41 -3.11072 -0.00110 0.00000 0.00569 0.00642 -3.10430 D42 -1.18060 0.00112 0.00000 0.03433 0.03378 -1.14681 D43 0.97626 -0.00145 0.00000 -0.02043 -0.02047 0.95578 D44 -0.59030 -0.00004 0.00000 -0.06248 -0.06246 -0.65276 D45 1.52255 -0.00043 0.00000 -0.07147 -0.07143 1.45112 D46 -2.75686 -0.00032 0.00000 -0.06741 -0.06734 -2.82420 D47 1.12299 0.00071 0.00000 -0.01311 -0.01327 1.10972 D48 -3.04734 0.00033 0.00000 -0.02210 -0.02224 -3.06958 D49 -1.04356 0.00043 0.00000 -0.01804 -0.01816 -1.06172 D50 2.94444 -0.00001 0.00000 -0.01941 -0.01932 2.92512 D51 -1.22590 -0.00039 0.00000 -0.02840 -0.02829 -1.25419 D52 0.77788 -0.00029 0.00000 -0.02434 -0.02420 0.75368 D53 -0.01311 0.00061 0.00000 -0.01583 -0.01588 -0.02899 D54 -1.88166 0.00066 0.00000 -0.01746 -0.01802 -1.89969 D55 1.79959 0.00005 0.00000 0.03415 0.03430 1.83390 D56 1.86650 0.00053 0.00000 0.01836 0.01883 1.88533 D57 -0.00206 0.00058 0.00000 0.01672 0.01669 0.01463 D58 -2.60398 -0.00003 0.00000 0.06833 0.06901 -2.53497 D59 -1.79256 -0.00035 0.00000 -0.03042 -0.03061 -1.82317 D60 2.62207 -0.00030 0.00000 -0.03206 -0.03275 2.58932 D61 0.02014 -0.00090 0.00000 0.01955 0.01957 0.03971 D62 2.03671 -0.00320 0.00000 -0.00094 -0.00062 2.03609 D63 -1.07616 -0.00267 0.00000 0.02556 0.02578 -1.05038 D64 0.04688 -0.00091 0.00000 0.03602 0.03629 0.08317 D65 -3.06599 -0.00038 0.00000 0.06252 0.06269 -3.00331 D66 -2.60144 -0.00015 0.00000 0.07445 0.07391 -2.52753 D67 0.56887 0.00038 0.00000 0.10095 0.10031 0.66918 D68 -1.96082 -0.00304 0.00000 -0.12645 -0.12600 -2.08682 D69 1.12427 -0.00151 0.00000 -0.14720 -0.14691 0.97736 D70 -0.04348 -0.00007 0.00000 -0.06433 -0.06440 -0.10788 D71 3.04161 0.00146 0.00000 -0.08508 -0.08531 2.95630 D72 2.56722 0.00129 0.00000 -0.09336 -0.09339 2.47383 D73 -0.63087 0.00281 0.00000 -0.11411 -0.11430 -0.74517 D74 0.03130 -0.00071 0.00000 0.05078 0.05086 0.08216 D75 2.12453 -0.00025 0.00000 0.06079 0.06083 2.18536 D76 -2.13321 -0.00027 0.00000 0.05730 0.05740 -2.07582 D77 -2.05980 -0.00030 0.00000 0.06053 0.06056 -1.99923 D78 0.03343 0.00017 0.00000 0.07054 0.07054 0.10397 D79 2.05888 0.00014 0.00000 0.06705 0.06710 2.12598 D80 2.20730 -0.00128 0.00000 0.05304 0.05305 2.26034 D81 -1.98266 -0.00082 0.00000 0.06305 0.06302 -1.91964 D82 0.04278 -0.00084 0.00000 0.05956 0.05959 0.10237 D83 -0.07410 0.00093 0.00000 -0.07635 -0.07652 -0.15062 D84 3.04509 0.00048 0.00000 -0.09730 -0.09763 2.94747 D85 0.07307 -0.00051 0.00000 0.08689 0.08647 0.15955 D86 -3.02438 -0.00161 0.00000 0.10358 0.10345 -2.92093 Item Value Threshold Converged? Maximum Force 0.007626 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.265083 0.001800 NO RMS Displacement 0.053995 0.001200 NO Predicted change in Energy=-1.984458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505434 2.023603 0.536511 2 6 0 0.802692 1.372868 -0.673035 3 6 0 0.318203 1.241992 1.671598 4 6 0 0.446298 -0.154389 1.532436 5 6 0 -1.200703 0.420200 -0.761067 6 6 0 -1.332666 -0.326037 0.414583 7 6 0 1.472491 -0.696847 0.597719 8 6 0 1.627597 0.127892 -0.670564 9 6 0 -1.063678 -0.551990 -1.882776 10 6 0 -1.258023 -1.764577 0.035078 11 8 0 -1.226400 -1.856633 -1.371370 12 8 0 -1.153896 -2.815037 0.649814 13 8 0 -0.805673 -0.465164 -3.073429 14 1 0 0.245964 3.092081 0.542803 15 1 0 0.763909 1.922797 -1.628271 16 1 0 -0.076401 1.678693 2.599683 17 1 0 0.147293 -0.823527 2.355884 18 1 0 -1.670859 1.390857 -0.942503 19 1 0 -1.954624 -0.025391 1.264278 20 1 0 2.451865 -0.710595 1.154830 21 1 0 1.250925 -1.766900 0.338282 22 1 0 2.705653 0.428076 -0.794551 23 1 0 1.379322 -0.500350 -1.569043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405283 0.000000 3 C 1.390825 2.397741 0.000000 4 C 2.395624 2.706221 1.409133 0.000000 5 C 2.676848 2.220117 2.983333 2.881479 0.000000 6 C 2.985680 2.937506 2.600802 2.108025 1.398727 7 C 2.887870 2.519358 2.498939 1.490311 3.200010 8 C 2.511971 1.493465 2.905418 2.515622 2.844805 9 C 3.866360 2.941409 4.214445 3.755235 1.490691 10 C 4.208506 3.819886 3.768573 2.781995 2.326023 11 O 4.657842 3.877443 4.609439 3.758675 2.357350 12 O 5.116508 4.807984 4.435155 3.227800 3.529807 13 O 4.576531 3.424485 5.166504 4.783096 2.507376 14 H 1.099550 2.178050 2.168462 3.399864 3.306338 15 H 2.182487 1.102906 3.398718 3.795477 2.620981 16 H 2.171215 3.402501 1.098982 2.184587 3.760651 17 H 3.397725 3.798427 2.182619 1.102369 3.616537 18 H 2.706308 2.488251 3.288169 3.604922 1.093682 19 H 3.283276 3.648438 2.633991 2.419292 2.206574 20 H 3.412734 3.225163 2.938055 2.115243 4.276753 21 H 3.868199 3.328936 3.420692 2.161855 3.464456 22 H 3.026284 2.128064 3.527644 3.295272 3.906508 23 H 3.401084 2.155058 3.829293 3.257206 2.856005 6 7 8 9 10 6 C 0.000000 7 C 2.835479 0.000000 8 C 3.185396 1.520788 0.000000 9 C 2.324063 3.550492 3.028970 0.000000 10 C 1.489628 2.985351 3.522240 2.277346 0.000000 11 O 2.354494 3.536443 3.546092 1.410712 1.409812 12 O 2.506474 3.374515 4.259217 3.397578 1.221560 13 O 3.530341 4.326782 3.470775 1.221376 3.399399 14 H 3.767233 3.982884 3.488206 4.569229 5.109490 15 H 3.691359 3.509937 2.210168 3.086975 4.522352 16 H 3.220528 3.471328 4.000388 5.103244 4.453036 17 H 2.491270 2.205298 3.500840 4.416608 2.871694 18 H 2.214449 4.075714 3.542435 2.242195 3.329094 19 H 1.095081 3.555316 4.074237 3.312860 2.240748 20 H 3.875374 1.126825 2.171299 4.648790 4.015967 21 H 2.959197 1.123126 2.179424 3.430232 2.527204 22 H 4.282372 2.173605 1.125917 4.043837 4.605078 23 H 3.364526 2.177648 1.124097 2.463604 3.335725 11 12 13 14 15 11 O 0.000000 12 O 2.238075 0.000000 13 O 2.238348 4.416526 0.000000 14 H 5.506513 6.071664 5.180451 0.000000 15 H 4.279184 5.595955 3.202254 2.519733 0.000000 16 H 5.439695 5.015635 6.108368 2.516414 4.317557 17 H 4.104481 2.927436 5.523949 4.316131 4.878114 18 H 3.305702 4.526839 2.955369 2.962179 2.584828 19 H 3.290957 2.966624 4.508790 3.883522 4.421842 20 H 4.607030 4.205381 5.343217 4.438572 4.186836 21 H 3.011329 2.641744 4.190929 4.966032 4.209320 22 H 4.584066 5.244053 4.280254 3.864648 2.588368 23 H 2.944209 4.086355 2.653040 4.318559 2.500776 16 17 18 19 20 16 H 0.000000 17 H 2.524001 0.000000 18 H 3.895154 4.369043 0.000000 19 H 2.866169 2.499336 2.637454 0.000000 20 H 3.766754 2.601219 5.080528 4.460788 0.000000 21 H 4.329878 2.485694 4.488726 3.763757 1.795769 22 H 4.563408 4.246994 4.483603 5.114938 2.271798 23 H 4.923985 4.126426 3.643188 4.400964 2.934968 21 22 23 21 H 0.000000 22 H 2.866612 0.000000 23 H 2.293147 1.794706 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333537 0.700079 -0.675381 2 6 0 -1.416903 1.373145 0.150198 3 6 0 -2.290636 -0.689785 -0.704244 4 6 0 -1.331499 -1.331342 0.104530 5 6 0 0.312814 0.718305 -1.077883 6 6 0 0.282059 -0.680063 -1.085442 7 6 0 -1.007134 -0.752487 1.438975 8 6 0 -0.993984 0.768214 1.448518 9 6 0 1.486130 1.125220 -0.253316 10 6 0 1.421910 -1.151217 -0.250131 11 8 0 2.196117 -0.033965 0.123931 12 8 0 1.767213 -2.228875 0.209899 13 8 0 1.909751 2.185255 0.181001 14 1 0 -2.932291 1.257634 -1.409981 15 1 0 -1.278067 2.463488 0.059208 16 1 0 -2.865301 -1.257581 -1.449314 17 1 0 -1.146459 -2.412412 -0.006217 18 1 0 -0.013312 1.356106 -1.904317 19 1 0 -0.041846 -1.280928 -1.941741 20 1 0 -1.791389 -1.122422 2.158577 21 1 0 -0.028096 -1.149901 1.819709 22 1 0 -1.691075 1.145390 2.248201 23 1 0 0.027870 1.140895 1.732276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247956 0.8684275 0.6709100 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6282478130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.008147 0.003101 0.012212 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.472102466332E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9990 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 -0.000867450 -0.004865960 -0.008305040 2 6 -0.006730287 -0.003402549 0.005362419 3 6 0.001899790 -0.006468296 -0.001929464 4 6 -0.005730395 0.005611286 -0.000517825 5 6 0.005621994 0.013020040 -0.017916603 6 6 -0.000085486 -0.008377588 0.019852053 7 6 0.000985263 0.001007216 0.000549251 8 6 -0.002284953 0.003431317 -0.000706859 9 6 0.003471967 0.002870973 0.000277080 10 6 0.002987323 -0.003292289 -0.000755719 11 8 0.005359633 -0.001760695 0.000018588 12 8 -0.004179168 0.001950471 -0.001743616 13 8 -0.003511879 -0.000702446 0.001912533 14 1 0.001317597 0.000099042 0.000173634 15 1 -0.000698922 -0.000682037 0.001317261 16 1 0.000469286 -0.000156247 0.000045174 17 1 0.000633044 0.000072915 0.000785427 18 1 0.003152657 0.000973062 -0.000491118 19 1 0.001072998 -0.000517398 0.001912930 20 1 0.000080177 0.000260844 -0.000215490 21 1 -0.001919309 0.000076031 -0.000013499 22 1 -0.000237619 0.000506004 0.000824562 23 1 -0.000806260 0.000346304 -0.000435678 ------------------------------------------------------------------- Cartesian Forces: Max 0.019852053 RMS 0.004568382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015674168 RMS 0.002098854 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09744 -0.00111 0.00122 0.00535 0.00698 Eigenvalues --- 0.00874 0.01117 0.01317 0.01457 0.01626 Eigenvalues --- 0.01819 0.02108 0.02434 0.02501 0.02885 Eigenvalues --- 0.02950 0.03021 0.03328 0.03555 0.03615 Eigenvalues --- 0.03680 0.03879 0.04078 0.04174 0.04367 Eigenvalues --- 0.05612 0.06231 0.06466 0.06527 0.06901 Eigenvalues --- 0.07656 0.09239 0.09483 0.09593 0.09872 Eigenvalues --- 0.10728 0.12288 0.14806 0.14938 0.17369 Eigenvalues --- 0.21712 0.24189 0.25272 0.25374 0.26818 Eigenvalues --- 0.28313 0.30394 0.31879 0.32824 0.33088 Eigenvalues --- 0.33212 0.33477 0.33746 0.33939 0.35327 Eigenvalues --- 0.36296 0.36952 0.37297 0.41766 0.48974 Eigenvalues --- 0.69983 1.20092 1.21125 Eigenvectors required to have negative eigenvalues: R9 R4 R12 D58 R1 1 -0.58571 -0.56736 0.19179 0.13794 0.13057 D60 R7 D5 D33 D73 1 -0.12817 0.12377 -0.11535 0.11328 -0.10917 RFO step: Lambda0=1.046033457D-03 Lambda=-5.13667347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05655487 RMS(Int)= 0.00367354 Iteration 2 RMS(Cart)= 0.00415357 RMS(Int)= 0.00069311 Iteration 3 RMS(Cart)= 0.00002952 RMS(Int)= 0.00069252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65560 -0.00735 0.00000 0.00310 0.00347 2.65907 R2 2.62828 0.00296 0.00000 0.01028 0.01082 2.63910 R3 2.07785 -0.00021 0.00000 -0.00160 -0.00160 2.07624 R4 4.19541 -0.01088 0.00000 -0.07396 -0.07395 4.12147 R5 2.82224 -0.00518 0.00000 0.00441 0.00430 2.82654 R6 2.08419 -0.00146 0.00000 -0.00099 -0.00099 2.08320 R7 2.66287 -0.00615 0.00000 -0.02281 -0.02268 2.64020 R8 2.07677 -0.00019 0.00000 0.00011 0.00011 2.07689 R9 3.98359 -0.00611 0.00000 0.10756 0.10751 4.09110 R10 2.81628 -0.00131 0.00000 -0.00709 -0.00736 2.80892 R11 2.08317 0.00037 0.00000 -0.00046 -0.00046 2.08272 R12 2.64321 0.01567 0.00000 0.00845 0.00854 2.65175 R13 2.81700 -0.00227 0.00000 0.00373 0.00377 2.82077 R14 2.06676 -0.00041 0.00000 0.00074 0.00074 2.06750 R15 2.81499 0.00174 0.00000 -0.00614 -0.00608 2.80891 R16 2.06940 0.00073 0.00000 -0.00408 -0.00408 2.06533 R17 2.87387 0.00030 0.00000 0.00109 0.00061 2.87449 R18 2.12939 -0.00004 0.00000 -0.00103 -0.00103 2.12836 R19 2.12240 0.00031 0.00000 0.00156 0.00156 2.12396 R20 2.12767 -0.00018 0.00000 0.00056 0.00056 2.12823 R21 2.12424 0.00033 0.00000 -0.00195 -0.00195 2.12229 R22 2.66586 0.00245 0.00000 -0.00317 -0.00330 2.66256 R23 2.30807 -0.00266 0.00000 -0.00104 -0.00104 2.30703 R24 2.66416 0.00128 0.00000 0.00514 0.00503 2.66919 R25 2.30841 -0.00291 0.00000 -0.00110 -0.00110 2.30732 A1 2.06087 0.00154 0.00000 -0.00296 -0.00354 2.05734 A2 2.09997 -0.00075 0.00000 0.00775 0.00778 2.10775 A3 2.10558 -0.00054 0.00000 0.00133 0.00134 2.10692 A4 1.61276 0.00068 0.00000 0.00311 0.00353 1.61629 A5 2.09605 -0.00088 0.00000 -0.01618 -0.01704 2.07901 A6 2.10266 0.00077 0.00000 0.00564 0.00578 2.10844 A7 1.71205 0.00050 0.00000 0.03359 0.03346 1.74551 A8 1.71923 -0.00120 0.00000 -0.00945 -0.00946 1.70976 A9 2.02251 0.00012 0.00000 0.00038 0.00067 2.02318 A10 2.05336 0.00046 0.00000 0.00558 0.00492 2.05828 A11 2.11092 -0.00001 0.00000 -0.00451 -0.00422 2.10670 A12 2.10576 -0.00037 0.00000 0.00167 0.00191 2.10767 A13 1.62717 0.00058 0.00000 -0.00667 -0.00605 1.62112 A14 2.07742 -0.00199 0.00000 0.02594 0.02471 2.10213 A15 2.09796 0.00161 0.00000 -0.00242 -0.00230 2.09565 A16 1.79144 -0.00062 0.00000 -0.04576 -0.04571 1.74573 A17 1.68886 0.00019 0.00000 0.01034 0.01016 1.69902 A18 2.02009 0.00034 0.00000 -0.00513 -0.00503 2.01506 A19 1.85536 -0.00032 0.00000 0.03145 0.03129 1.88665 A20 1.79953 0.00023 0.00000 -0.04537 -0.04468 1.75485 A21 1.58446 -0.00056 0.00000 -0.01939 -0.01969 1.56477 A22 1.86836 -0.00109 0.00000 0.00124 0.00044 1.86880 A23 2.18020 0.00062 0.00000 0.00956 0.01010 2.19029 A24 2.08690 0.00093 0.00000 0.00737 0.00696 2.09386 A25 1.89933 -0.00202 0.00000 -0.03426 -0.03445 1.86488 A26 1.74309 0.00205 0.00000 -0.00627 -0.00570 1.73739 A27 1.61630 0.00030 0.00000 -0.02032 -0.02011 1.59619 A28 1.87167 -0.00205 0.00000 0.00155 -0.00022 1.87145 A29 2.16432 0.00087 0.00000 0.01490 0.01438 2.17870 A30 2.08434 0.00116 0.00000 0.02116 0.02110 2.10543 A31 1.97783 0.00067 0.00000 0.00533 0.00260 1.98044 A32 1.86797 0.00010 0.00000 0.00193 0.00269 1.87067 A33 1.93460 -0.00116 0.00000 -0.00701 -0.00614 1.92846 A34 1.90741 -0.00082 0.00000 0.00324 0.00407 1.91147 A35 1.92214 0.00059 0.00000 -0.00692 -0.00615 1.91599 A36 1.84839 0.00061 0.00000 0.00383 0.00344 1.85183 A37 1.97918 0.00074 0.00000 0.00316 0.00055 1.97973 A38 1.88224 -0.00010 0.00000 -0.01119 -0.01045 1.87179 A39 1.92046 -0.00105 0.00000 0.00664 0.00744 1.92790 A40 1.91142 -0.00099 0.00000 -0.00743 -0.00672 1.90471 A41 1.91874 0.00083 0.00000 0.00066 0.00141 1.92015 A42 1.84675 0.00053 0.00000 0.00820 0.00784 1.85460 A43 1.89626 0.00081 0.00000 0.00583 0.00309 1.89936 A44 2.35548 0.00050 0.00000 -0.00398 -0.00290 2.35258 A45 2.03030 -0.00130 0.00000 -0.00023 0.00085 2.03115 A46 1.89477 -0.00003 0.00000 0.00944 0.00641 1.90119 A47 2.35534 0.00063 0.00000 -0.00046 0.00028 2.35562 A48 2.03083 -0.00060 0.00000 -0.00526 -0.00452 2.02631 A49 1.87953 0.00258 0.00000 0.00842 0.00438 1.88391 D1 1.16249 0.00153 0.00000 0.02596 0.02596 1.18845 D2 -0.59661 0.00068 0.00000 -0.01259 -0.01220 -0.60881 D3 2.93102 0.00066 0.00000 0.01770 0.01794 2.94896 D4 -1.78471 0.00016 0.00000 -0.00924 -0.00949 -1.79419 D5 2.73938 -0.00070 0.00000 -0.04779 -0.04765 2.69173 D6 -0.01618 -0.00071 0.00000 -0.01750 -0.01751 -0.03368 D7 0.00534 -0.00049 0.00000 -0.01426 -0.01438 -0.00904 D8 -2.96386 -0.00100 0.00000 -0.03228 -0.03249 -2.99634 D9 2.95189 0.00086 0.00000 0.02181 0.02180 2.97369 D10 -0.01731 0.00036 0.00000 0.00379 0.00369 -0.01362 D11 -1.01233 0.00067 0.00000 0.00185 0.00140 -1.01093 D12 -2.97481 0.00190 0.00000 0.00748 0.00865 -2.96617 D13 1.20248 0.00105 0.00000 0.01221 0.01204 1.21452 D14 1.09701 -0.00003 0.00000 -0.00954 -0.01044 1.08657 D15 -0.86547 0.00119 0.00000 -0.00392 -0.00320 -0.86867 D16 -2.97136 0.00034 0.00000 0.00082 0.00019 -2.97117 D17 -3.12941 -0.00008 0.00000 -0.00321 -0.00386 -3.13327 D18 1.19130 0.00115 0.00000 0.00241 0.00339 1.19468 D19 -0.91459 0.00030 0.00000 0.00715 0.00677 -0.90782 D20 0.52431 -0.00073 0.00000 0.09395 0.09380 0.61811 D21 -1.59534 0.00012 0.00000 0.10920 0.10917 -1.48617 D22 2.68134 0.00010 0.00000 0.10216 0.10178 2.78312 D23 -1.17826 -0.00163 0.00000 0.07358 0.07381 -1.10445 D24 2.98528 -0.00079 0.00000 0.08883 0.08918 3.07446 D25 0.97878 -0.00081 0.00000 0.08179 0.08179 1.06056 D26 -2.98629 -0.00056 0.00000 0.06635 0.06643 -2.91985 D27 1.17725 0.00029 0.00000 0.08160 0.08181 1.25906 D28 -0.82926 0.00026 0.00000 0.07456 0.07441 -0.75484 D29 -1.22524 0.00006 0.00000 0.02124 0.02119 -1.20405 D30 0.63145 -0.00076 0.00000 -0.03027 -0.03084 0.60061 D31 -2.96622 -0.00076 0.00000 0.01356 0.01333 -2.95289 D32 1.74449 0.00060 0.00000 0.03856 0.03868 1.78317 D33 -2.68200 -0.00022 0.00000 -0.01295 -0.01336 -2.69536 D34 0.00351 -0.00022 0.00000 0.03088 0.03081 0.03433 D35 1.06812 -0.00145 0.00000 -0.00004 0.00044 1.06856 D36 3.02561 -0.00348 0.00000 -0.01227 -0.01295 3.01266 D37 -1.15498 -0.00191 0.00000 0.00383 0.00341 -1.15157 D38 -1.03872 0.00058 0.00000 -0.01606 -0.01517 -1.05388 D39 0.91877 -0.00145 0.00000 -0.02829 -0.02855 0.89022 D40 3.02137 0.00012 0.00000 -0.01219 -0.01219 3.00918 D41 -3.10430 0.00032 0.00000 -0.00224 -0.00159 -3.10589 D42 -1.14681 -0.00171 0.00000 -0.01447 -0.01497 -1.16179 D43 0.95578 -0.00014 0.00000 0.00163 0.00139 0.95717 D44 -0.65276 0.00096 0.00000 0.11137 0.11156 -0.54120 D45 1.45112 0.00041 0.00000 0.11998 0.12010 1.57123 D46 -2.82420 0.00059 0.00000 0.12200 0.12252 -2.70168 D47 1.10972 0.00060 0.00000 0.08428 0.08374 1.19346 D48 -3.06958 0.00005 0.00000 0.09289 0.09228 -2.97730 D49 -1.06172 0.00023 0.00000 0.09491 0.09470 -0.96702 D50 2.92512 0.00060 0.00000 0.06922 0.06910 2.99421 D51 -1.25419 0.00005 0.00000 0.07783 0.07764 -1.17655 D52 0.75368 0.00023 0.00000 0.07985 0.08006 0.83373 D53 -0.02899 0.00041 0.00000 -0.00076 -0.00069 -0.02967 D54 -1.89969 -0.00013 0.00000 0.02042 0.02031 -1.87937 D55 1.83390 -0.00033 0.00000 -0.04709 -0.04727 1.78663 D56 1.88533 0.00008 0.00000 -0.03785 -0.03763 1.84769 D57 0.01463 -0.00046 0.00000 -0.01666 -0.01664 -0.00200 D58 -2.53497 -0.00067 0.00000 -0.08418 -0.08422 -2.61919 D59 -1.82317 0.00111 0.00000 -0.00448 -0.00451 -1.82768 D60 2.58932 0.00057 0.00000 0.01670 0.01649 2.60580 D61 0.03971 0.00036 0.00000 -0.05082 -0.05109 -0.01138 D62 2.03609 -0.00108 0.00000 -0.05845 -0.05863 1.97746 D63 -1.05038 -0.00148 0.00000 -0.09783 -0.09793 -1.14831 D64 0.08317 -0.00042 0.00000 -0.07461 -0.07465 0.00852 D65 -3.00331 -0.00081 0.00000 -0.11399 -0.11395 -3.11726 D66 -2.52753 -0.00131 0.00000 -0.10685 -0.10696 -2.63449 D67 0.66918 -0.00170 0.00000 -0.14622 -0.14626 0.52292 D68 -2.08682 0.00323 0.00000 0.14259 0.14278 -1.94404 D69 0.97736 0.00316 0.00000 0.20662 0.20680 1.18416 D70 -0.10788 0.00120 0.00000 0.10296 0.10276 -0.00512 D71 2.95630 0.00113 0.00000 0.16698 0.16679 3.12308 D72 2.47383 0.00135 0.00000 0.16471 0.16466 2.63849 D73 -0.74517 0.00128 0.00000 0.22874 0.22868 -0.51649 D74 0.08216 0.00004 0.00000 -0.13728 -0.13728 -0.05513 D75 2.18536 -0.00030 0.00000 -0.15476 -0.15493 2.03043 D76 -2.07582 0.00025 0.00000 -0.14876 -0.14853 -2.22435 D77 -1.99923 0.00005 0.00000 -0.14539 -0.14522 -2.14445 D78 0.10397 -0.00029 0.00000 -0.16286 -0.16286 -0.05889 D79 2.12598 0.00026 0.00000 -0.15686 -0.15647 1.96951 D80 2.26034 -0.00055 0.00000 -0.14796 -0.14820 2.11214 D81 -1.91964 -0.00089 0.00000 -0.16543 -0.16585 -2.08549 D82 0.10237 -0.00034 0.00000 -0.15943 -0.15945 -0.05708 D83 -0.15062 0.00079 0.00000 0.13914 0.13893 -0.01169 D84 2.94747 0.00115 0.00000 0.17004 0.16990 3.11737 D85 0.15955 -0.00113 0.00000 -0.14893 -0.14908 0.01047 D86 -2.92093 -0.00113 0.00000 -0.19957 -0.19965 -3.12058 Item Value Threshold Converged? Maximum Force 0.015674 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.322961 0.001800 NO RMS Displacement 0.056658 0.001200 NO Predicted change in Energy=-3.543391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475589 2.024158 0.516751 2 6 0 0.760367 1.362090 -0.691779 3 6 0 0.338234 1.248220 1.669750 4 6 0 0.481335 -0.136203 1.547778 5 6 0 -1.202542 0.413251 -0.749994 6 6 0 -1.358848 -0.337417 0.425238 7 6 0 1.443938 -0.710765 0.571707 8 6 0 1.634982 0.148934 -0.668535 9 6 0 -1.003896 -0.557124 -1.866698 10 6 0 -1.261617 -1.771760 0.047591 11 8 0 -1.055496 -1.865566 -1.346609 12 8 0 -1.307613 -2.829288 0.656120 13 8 0 -0.803076 -0.458035 -3.066810 14 1 0 0.219438 3.092547 0.525458 15 1 0 0.701021 1.894955 -1.654994 16 1 0 -0.016333 1.696116 2.608664 17 1 0 0.207252 -0.795813 2.387108 18 1 0 -1.660177 1.387244 -0.947228 19 1 0 -1.952374 -0.028041 1.289237 20 1 0 2.429270 -0.826414 1.104862 21 1 0 1.128531 -1.746897 0.271356 22 1 0 2.702318 0.505985 -0.709322 23 1 0 1.474420 -0.468556 -1.592766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407117 0.000000 3 C 1.396550 2.401662 0.000000 4 C 2.393785 2.708940 1.397133 0.000000 5 C 2.648734 2.180986 2.987695 2.901224 0.000000 6 C 2.991750 2.937196 2.634983 2.164915 1.403248 7 C 2.901814 2.521982 2.503178 1.486419 3.164517 8 C 2.503110 1.495739 2.890944 2.514806 2.850972 9 C 3.812181 2.859448 4.191305 3.747230 1.492687 10 C 4.200832 3.802118 3.783014 2.821966 2.326780 11 O 4.576712 3.760841 4.553742 3.705405 2.360208 12 O 5.172540 4.864259 4.512463 3.353818 3.535853 13 O 4.542926 3.376090 5.162256 4.800804 2.507259 14 H 1.098701 2.183748 2.173720 3.396845 3.290507 15 H 2.187234 1.102384 3.406435 3.798896 2.576436 16 H 2.173867 3.407017 1.099041 2.174982 3.785951 17 H 3.394478 3.800267 2.170215 1.102126 3.645650 18 H 2.666531 2.434116 3.295686 3.623813 1.094072 19 H 3.271584 3.635362 2.649625 2.449793 2.217082 20 H 3.505496 3.286747 2.999272 2.113531 4.262314 21 H 3.835024 3.275511 3.398646 2.154634 3.338157 22 H 2.960815 2.122356 3.435082 3.231048 3.906173 23 H 3.414872 2.161692 3.857751 3.310543 2.941763 6 7 8 9 10 6 C 0.000000 7 C 2.831334 0.000000 8 C 3.224266 1.521112 0.000000 9 C 2.329642 3.458514 2.982916 0.000000 10 C 1.486409 2.953038 3.548547 2.281724 0.000000 11 O 2.359387 3.355693 3.428800 1.408963 1.412472 12 O 2.503069 3.473658 4.391285 3.408751 1.220979 13 O 3.538055 4.283895 3.473364 1.220827 3.411104 14 H 3.776994 3.995838 3.477677 4.532003 5.107187 15 H 3.681563 3.507121 2.212232 2.994036 4.493945 16 H 3.271842 3.474862 3.982543 5.106979 4.487315 17 H 2.551809 2.198251 3.502559 4.429302 2.929742 18 H 2.224616 4.042813 3.531168 2.248709 3.335839 19 H 1.092923 3.537782 4.090637 3.337583 2.249308 20 H 3.879541 1.126280 2.174198 4.548551 3.954003 21 H 2.863104 1.123949 2.175791 3.245625 2.400728 22 H 4.300189 2.169110 1.126213 4.025636 4.633986 23 H 3.480940 2.178196 1.123066 2.494982 3.446013 11 12 13 14 15 11 O 0.000000 12 O 2.236793 0.000000 13 O 2.236952 4.442703 0.000000 14 H 5.450962 6.116951 5.153306 0.000000 15 H 4.161968 5.629771 3.129232 2.533875 0.000000 16 H 5.423065 5.095009 6.121303 2.518999 4.328154 17 H 4.084060 3.070204 5.556985 4.311060 4.880843 18 H 3.332555 4.524839 2.938078 2.934248 2.516735 19 H 3.335952 2.943389 4.525586 3.877911 4.405328 20 H 4.385560 4.263468 5.290238 4.536224 4.243760 21 H 2.720637 2.693401 4.066402 4.930642 4.142061 22 H 4.489049 5.391477 4.332999 3.792055 2.613183 23 H 2.900466 4.286052 2.712915 4.329354 2.487610 16 17 18 19 20 16 H 0.000000 17 H 2.511731 0.000000 18 H 3.929630 4.401230 0.000000 19 H 2.908928 2.541413 2.662741 0.000000 20 H 3.821721 2.565630 5.082807 4.457600 0.000000 21 H 4.316024 2.495941 4.368601 3.671855 1.798316 22 H 4.451574 4.184246 4.456970 5.093681 2.267401 23 H 4.955821 4.189535 3.699515 4.499212 2.883920 21 22 23 21 H 0.000000 22 H 2.917878 0.000000 23 H 2.286645 1.799427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334955 0.622530 -0.696978 2 6 0 -1.420295 1.339447 0.096372 3 6 0 -2.285558 -0.772406 -0.651541 4 6 0 -1.324324 -1.366794 0.169868 5 6 0 0.281923 0.687754 -1.101313 6 6 0 0.312302 -0.715106 -1.088550 7 6 0 -0.932884 -0.729133 1.454237 8 6 0 -1.025832 0.788943 1.430006 9 6 0 1.412568 1.158398 -0.247937 10 6 0 1.457951 -1.122831 -0.233763 11 8 0 2.104224 0.036310 0.249768 12 8 0 1.926602 -2.190172 0.129471 13 8 0 1.830294 2.251392 0.100326 14 1 0 -2.960085 1.138100 -1.438965 15 1 0 -1.291166 2.426508 -0.033534 16 1 0 -2.881069 -1.378051 -1.349001 17 1 0 -1.132463 -2.449901 0.100933 18 1 0 -0.072225 1.307968 -1.930112 19 1 0 -0.026420 -1.354286 -1.907816 20 1 0 -1.618560 -1.135486 2.249997 21 1 0 0.105831 -1.041922 1.748337 22 1 0 -1.803938 1.122996 2.172513 23 1 0 -0.054245 1.239022 1.768716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184141 0.8751701 0.6724098 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9645901227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.010371 -0.002473 -0.016384 Ang= 2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.497789098261E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9989 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 0.002483876 -0.007221289 -0.009075212 2 6 -0.002200777 0.000008262 0.010555894 3 6 0.002051144 -0.000188238 -0.003729944 4 6 -0.004305259 0.000595017 0.002452597 5 6 0.001745513 0.005341252 -0.010853855 6 6 -0.000088142 -0.002132571 0.007351602 7 6 0.001220733 0.000352907 -0.001264104 8 6 -0.002465331 0.004199117 -0.000029860 9 6 0.001956110 0.002001545 0.002224426 10 6 0.000945192 -0.002282044 -0.001246912 11 8 0.000455093 -0.000181637 0.001423907 12 8 -0.000627706 0.001186236 -0.001142344 13 8 -0.001004374 -0.000528889 0.001142158 14 1 -0.000192190 -0.000211062 -0.000276332 15 1 -0.000328080 -0.000203874 0.001278791 16 1 -0.000489478 0.000020723 -0.000202906 17 1 -0.000340252 -0.000259916 0.000592387 18 1 0.001344962 -0.000112765 -0.000148882 19 1 0.001054996 -0.000917846 0.001515241 20 1 0.000393942 0.000309505 -0.000529342 21 1 -0.000213366 -0.000354291 0.000402932 22 1 -0.000197753 0.000295529 -0.000097520 23 1 -0.001198853 0.000284329 -0.000342720 ------------------------------------------------------------------- Cartesian Forces: Max 0.010853855 RMS 0.002886265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011205743 RMS 0.001400395 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09705 -0.00309 0.00151 0.00582 0.00693 Eigenvalues --- 0.00860 0.01114 0.01320 0.01457 0.01611 Eigenvalues --- 0.01875 0.02129 0.02435 0.02503 0.02877 Eigenvalues --- 0.02934 0.03006 0.03326 0.03555 0.03617 Eigenvalues --- 0.03677 0.03861 0.04109 0.04216 0.04346 Eigenvalues --- 0.05703 0.06304 0.06502 0.06587 0.06913 Eigenvalues --- 0.07624 0.09404 0.09479 0.09631 0.09948 Eigenvalues --- 0.10742 0.12323 0.14836 0.14979 0.17985 Eigenvalues --- 0.22123 0.24570 0.25317 0.26148 0.27053 Eigenvalues --- 0.28936 0.30405 0.31993 0.32993 0.33092 Eigenvalues --- 0.33226 0.33540 0.33762 0.34051 0.35334 Eigenvalues --- 0.36343 0.37121 0.37368 0.42133 0.48986 Eigenvalues --- 0.69989 1.20129 1.21151 Eigenvectors required to have negative eigenvalues: R9 R4 R12 D58 D60 1 0.59630 0.55990 -0.19188 -0.13755 0.13157 R7 D5 R1 D33 D72 1 -0.12655 0.11676 -0.11624 -0.11281 0.10325 RFO step: Lambda0=1.021758699D-04 Lambda=-3.17382736D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08203055 RMS(Int)= 0.00301746 Iteration 2 RMS(Cart)= 0.00372020 RMS(Int)= 0.00069772 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00069770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65907 -0.01121 0.00000 -0.08154 -0.08153 2.57754 R2 2.63910 -0.00034 0.00000 0.00120 0.00146 2.64056 R3 2.07624 -0.00016 0.00000 0.00361 0.00361 2.07986 R4 4.12147 -0.00411 0.00000 -0.02928 -0.02977 4.09169 R5 2.82654 -0.00542 0.00000 -0.01951 -0.01925 2.80728 R6 2.08320 -0.00120 0.00000 0.00063 0.00063 2.08383 R7 2.64020 -0.00177 0.00000 -0.00255 -0.00225 2.63794 R8 2.07689 -0.00001 0.00000 0.00127 0.00127 2.07816 R9 4.09110 -0.00303 0.00000 0.01923 0.01934 4.11044 R10 2.80892 0.00084 0.00000 0.01934 0.01940 2.82832 R11 2.08272 0.00069 0.00000 0.00044 0.00044 2.08316 R12 2.65175 0.00654 0.00000 0.02213 0.02107 2.67283 R13 2.82077 -0.00299 0.00000 -0.01763 -0.01796 2.80281 R14 2.06750 -0.00064 0.00000 -0.00131 -0.00131 2.06619 R15 2.80891 0.00074 0.00000 0.00884 0.00894 2.81784 R16 2.06533 0.00037 0.00000 -0.00057 -0.00057 2.06475 R17 2.87449 -0.00017 0.00000 0.00595 0.00624 2.88073 R18 2.12836 0.00006 0.00000 -0.00238 -0.00238 2.12598 R19 2.12396 0.00028 0.00000 0.00185 0.00185 2.12581 R20 2.12823 -0.00009 0.00000 0.00225 0.00225 2.13048 R21 2.12229 0.00030 0.00000 -0.00049 -0.00049 2.12180 R22 2.66256 0.00093 0.00000 0.00322 0.00341 2.66596 R23 2.30703 -0.00133 0.00000 0.00008 0.00008 2.30711 R24 2.66919 -0.00110 0.00000 -0.01178 -0.01131 2.65788 R25 2.30732 -0.00157 0.00000 -0.00084 -0.00084 2.30648 A1 2.05734 0.00208 0.00000 0.01160 0.01095 2.06829 A2 2.10775 -0.00126 0.00000 0.00354 0.00396 2.11171 A3 2.10692 -0.00077 0.00000 -0.01488 -0.01466 2.09226 A4 1.61629 0.00044 0.00000 0.00995 0.00975 1.62604 A5 2.07901 0.00040 0.00000 0.00219 0.00149 2.08050 A6 2.10844 -0.00008 0.00000 -0.00513 -0.00501 2.10343 A7 1.74551 0.00061 0.00000 0.02300 0.02187 1.76738 A8 1.70976 -0.00089 0.00000 -0.03508 -0.03422 1.67554 A9 2.02318 -0.00037 0.00000 0.00376 0.00443 2.02761 A10 2.05828 -0.00003 0.00000 0.00665 0.00576 2.06404 A11 2.10670 -0.00003 0.00000 -0.01146 -0.01166 2.09504 A12 2.10767 0.00006 0.00000 -0.00341 -0.00391 2.10376 A13 1.62112 -0.00048 0.00000 -0.03820 -0.03849 1.58263 A14 2.10213 -0.00232 0.00000 -0.01499 -0.01598 2.08615 A15 2.09565 0.00173 0.00000 0.00489 0.00501 2.10066 A16 1.74573 0.00039 0.00000 -0.00611 -0.00751 1.73823 A17 1.69902 -0.00011 0.00000 0.01636 0.01704 1.71605 A18 2.01506 0.00069 0.00000 0.02143 0.02194 2.03700 A19 1.88665 -0.00074 0.00000 -0.01826 -0.02078 1.86587 A20 1.75485 0.00064 0.00000 0.04399 0.04534 1.80019 A21 1.56477 -0.00025 0.00000 -0.00559 -0.00458 1.56018 A22 1.86880 -0.00077 0.00000 -0.00529 -0.00556 1.86324 A23 2.19029 0.00038 0.00000 0.00170 0.00217 2.19247 A24 2.09386 0.00067 0.00000 -0.00522 -0.00544 2.08842 A25 1.86488 -0.00080 0.00000 0.01220 0.00953 1.87441 A26 1.73739 0.00074 0.00000 -0.02360 -0.02214 1.71524 A27 1.59619 -0.00017 0.00000 0.00217 0.00236 1.59855 A28 1.87145 -0.00071 0.00000 -0.00358 -0.00391 1.86753 A29 2.17870 0.00064 0.00000 0.03016 0.03074 2.20944 A30 2.10543 0.00024 0.00000 -0.02387 -0.02398 2.08145 A31 1.98044 -0.00114 0.00000 0.00056 -0.00151 1.97893 A32 1.87067 0.00107 0.00000 0.01663 0.01711 1.88778 A33 1.92846 -0.00029 0.00000 -0.01507 -0.01424 1.91422 A34 1.91147 -0.00051 0.00000 -0.00510 -0.00398 1.90749 A35 1.91599 0.00106 0.00000 0.00374 0.00375 1.91974 A36 1.85183 -0.00014 0.00000 -0.00056 -0.00081 1.85102 A37 1.97973 0.00129 0.00000 -0.00416 -0.00648 1.97325 A38 1.87179 -0.00062 0.00000 -0.00856 -0.00795 1.86384 A39 1.92790 -0.00099 0.00000 0.00142 0.00199 1.92990 A40 1.90471 -0.00042 0.00000 -0.01387 -0.01316 1.89155 A41 1.92015 0.00019 0.00000 0.01739 0.01792 1.93807 A42 1.85460 0.00048 0.00000 0.00750 0.00724 1.86184 A43 1.89936 0.00066 0.00000 0.00744 0.00635 1.90571 A44 2.35258 0.00015 0.00000 0.00224 0.00279 2.35537 A45 2.03115 -0.00081 0.00000 -0.00976 -0.00925 2.02190 A46 1.90119 -0.00048 0.00000 -0.00101 -0.00148 1.89970 A47 2.35562 0.00059 0.00000 -0.00569 -0.00548 2.35014 A48 2.02631 -0.00012 0.00000 0.00657 0.00676 2.03306 A49 1.88391 0.00129 0.00000 0.00174 0.00113 1.88504 D1 1.18845 0.00101 0.00000 0.04840 0.04727 1.23572 D2 -0.60881 -0.00002 0.00000 0.01560 0.01587 -0.59294 D3 2.94896 0.00021 0.00000 0.01247 0.01232 2.96128 D4 -1.79419 0.00070 0.00000 0.04795 0.04681 -1.74738 D5 2.69173 -0.00033 0.00000 0.01515 0.01541 2.70714 D6 -0.03368 -0.00009 0.00000 0.01202 0.01186 -0.02182 D7 -0.00904 -0.00032 0.00000 -0.06320 -0.06367 -0.07271 D8 -2.99634 -0.00027 0.00000 -0.00323 -0.00382 -3.00017 D9 2.97369 -0.00007 0.00000 -0.06100 -0.06148 2.91221 D10 -0.01362 -0.00001 0.00000 -0.00102 -0.00163 -0.01525 D11 -1.01093 0.00001 0.00000 0.08824 0.08774 -0.92319 D12 -2.96617 0.00084 0.00000 0.08134 0.08195 -2.88421 D13 1.21452 0.00014 0.00000 0.08336 0.08349 1.29801 D14 1.08657 0.00062 0.00000 0.09636 0.09537 1.18194 D15 -0.86867 0.00145 0.00000 0.08945 0.08959 -0.77908 D16 -2.97117 0.00075 0.00000 0.09147 0.09112 -2.88004 D17 -3.13327 0.00014 0.00000 0.09646 0.09571 -3.03756 D18 1.19468 0.00097 0.00000 0.08955 0.08992 1.28461 D19 -0.90782 0.00027 0.00000 0.09157 0.09146 -0.81636 D20 0.61811 -0.00011 0.00000 0.08034 0.08039 0.69850 D21 -1.48617 0.00005 0.00000 0.10615 0.10595 -1.38022 D22 2.78312 0.00034 0.00000 0.10129 0.10078 2.88390 D23 -1.10445 -0.00109 0.00000 0.05449 0.05541 -1.04904 D24 3.07446 -0.00093 0.00000 0.08030 0.08097 -3.12775 D25 1.06056 -0.00064 0.00000 0.07545 0.07580 1.13636 D26 -2.91985 -0.00028 0.00000 0.08125 0.08162 -2.83823 D27 1.25906 -0.00012 0.00000 0.10706 0.10718 1.36623 D28 -0.75484 0.00017 0.00000 0.10220 0.10201 -0.65284 D29 -1.20405 -0.00029 0.00000 0.03428 0.03443 -1.16962 D30 0.60061 -0.00058 0.00000 0.00068 0.00013 0.60074 D31 -2.95289 -0.00015 0.00000 0.03726 0.03689 -2.91600 D32 1.78317 -0.00036 0.00000 -0.02648 -0.02644 1.75673 D33 -2.69536 -0.00065 0.00000 -0.06007 -0.06074 -2.75610 D34 0.03433 -0.00021 0.00000 -0.02350 -0.02399 0.01034 D35 1.06856 -0.00181 0.00000 0.07907 0.07946 1.14802 D36 3.01266 -0.00252 0.00000 0.06960 0.06929 3.08195 D37 -1.15157 -0.00221 0.00000 0.04252 0.04256 -1.10900 D38 -1.05388 0.00064 0.00000 0.10464 0.10535 -0.94853 D39 0.89022 -0.00008 0.00000 0.09517 0.09519 0.98541 D40 3.00918 0.00023 0.00000 0.06809 0.06846 3.07763 D41 -3.10589 -0.00015 0.00000 0.07938 0.07969 -3.02621 D42 -1.16179 -0.00086 0.00000 0.06991 0.06952 -1.09227 D43 0.95717 -0.00055 0.00000 0.04283 0.04279 0.99996 D44 -0.54120 0.00098 0.00000 0.10062 0.10004 -0.44116 D45 1.57123 0.00037 0.00000 0.10609 0.10603 1.67726 D46 -2.70168 0.00065 0.00000 0.10691 0.10709 -2.59459 D47 1.19346 0.00000 0.00000 0.04711 0.04592 1.23938 D48 -2.97730 -0.00061 0.00000 0.05258 0.05191 -2.92539 D49 -0.96702 -0.00032 0.00000 0.05340 0.05297 -0.91406 D50 2.99421 0.00028 0.00000 0.06889 0.06800 3.06222 D51 -1.17655 -0.00033 0.00000 0.07437 0.07399 -1.10255 D52 0.83373 -0.00004 0.00000 0.07519 0.07505 0.90878 D53 -0.02967 -0.00018 0.00000 -0.11441 -0.11420 -0.14388 D54 -1.87937 -0.00040 0.00000 -0.09148 -0.09164 -1.97101 D55 1.78663 -0.00072 0.00000 -0.08722 -0.08754 1.69909 D56 1.84769 -0.00011 0.00000 -0.07459 -0.07417 1.77352 D57 -0.00200 -0.00033 0.00000 -0.05166 -0.05160 -0.05361 D58 -2.61919 -0.00065 0.00000 -0.04740 -0.04750 -2.66669 D59 -1.82768 0.00056 0.00000 -0.09310 -0.09255 -1.92023 D60 2.60580 0.00034 0.00000 -0.07017 -0.06998 2.53582 D61 -0.01138 0.00001 0.00000 -0.06591 -0.06588 -0.07726 D62 1.97746 -0.00046 0.00000 0.06821 0.06620 2.04366 D63 -1.14831 -0.00079 0.00000 0.07548 0.07381 -1.07451 D64 0.00852 0.00035 0.00000 0.07190 0.07219 0.08071 D65 -3.11726 0.00002 0.00000 0.07916 0.07980 -3.03745 D66 -2.63449 -0.00020 0.00000 0.08665 0.08647 -2.54802 D67 0.52292 -0.00054 0.00000 0.09392 0.09408 0.61700 D68 -1.94404 0.00099 0.00000 0.01249 0.01442 -1.92962 D69 1.18416 0.00081 0.00000 -0.00091 0.00066 1.18482 D70 -0.00512 0.00020 0.00000 0.01533 0.01499 0.00987 D71 3.12308 0.00002 0.00000 0.00192 0.00123 3.12431 D72 2.63849 0.00067 0.00000 0.03043 0.03040 2.66888 D73 -0.51649 0.00049 0.00000 0.01702 0.01663 -0.49986 D74 -0.05513 0.00042 0.00000 -0.11891 -0.11912 -0.17424 D75 2.03043 0.00017 0.00000 -0.14205 -0.14204 1.88839 D76 -2.22435 0.00062 0.00000 -0.13116 -0.13087 -2.35522 D77 -2.14445 0.00016 0.00000 -0.13686 -0.13711 -2.28157 D78 -0.05889 -0.00008 0.00000 -0.16001 -0.16004 -0.21893 D79 1.96951 0.00036 0.00000 -0.14911 -0.14887 1.82064 D80 2.11214 0.00002 0.00000 -0.13539 -0.13598 1.97615 D81 -2.08549 -0.00022 0.00000 -0.15853 -0.15891 -2.24440 D82 -0.05708 0.00023 0.00000 -0.14764 -0.14774 -0.20482 D83 -0.01169 -0.00024 0.00000 -0.06210 -0.06298 -0.07467 D84 3.11737 0.00003 0.00000 -0.06776 -0.06887 3.04850 D85 0.01047 0.00003 0.00000 0.03000 0.03025 0.04072 D86 -3.12058 0.00016 0.00000 0.04066 0.04128 -3.07930 Item Value Threshold Converged? Maximum Force 0.011206 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.275472 0.001800 NO RMS Displacement 0.082156 0.001200 NO Predicted change in Energy=-1.811642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449857 1.994668 0.516055 2 6 0 0.748623 1.387142 -0.668037 3 6 0 0.368406 1.207362 1.667587 4 6 0 0.509694 -0.175017 1.534488 5 6 0 -1.176989 0.404287 -0.787342 6 6 0 -1.362616 -0.286305 0.432966 7 6 0 1.440843 -0.725093 0.499868 8 6 0 1.669962 0.221820 -0.672610 9 6 0 -0.965755 -0.625541 -1.833602 10 6 0 -1.339599 -1.743445 0.117206 11 8 0 -1.130633 -1.905709 -1.264173 12 8 0 -1.434745 -2.765776 0.777128 13 8 0 -0.673482 -0.603808 -3.018771 14 1 0 0.131615 3.047774 0.548255 15 1 0 0.656117 1.937798 -1.618932 16 1 0 0.000481 1.643473 2.607697 17 1 0 0.244178 -0.845082 2.368581 18 1 0 -1.635435 1.360413 -1.054049 19 1 0 -1.928551 0.063414 1.299702 20 1 0 2.425632 -0.946602 0.996656 21 1 0 1.051671 -1.712342 0.126574 22 1 0 2.716653 0.633912 -0.597403 23 1 0 1.608796 -0.325723 -1.650953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363973 0.000000 3 C 1.397323 2.373189 0.000000 4 C 2.397565 2.710820 1.395940 0.000000 5 C 2.621980 2.165230 3.009958 2.927693 0.000000 6 C 2.914584 2.910320 2.598417 2.175151 1.414399 7 C 2.894722 2.510918 2.499614 1.496683 3.128171 8 C 2.458571 1.485551 2.853395 2.524873 2.855099 9 C 3.793460 2.889382 4.171072 3.704585 1.483181 10 C 4.163499 3.844197 3.745427 2.808654 2.336108 11 O 4.569475 3.837948 4.531396 3.676747 2.359152 12 O 5.126569 4.909411 4.453099 3.326630 3.544474 13 O 4.528682 3.392966 5.131064 4.723974 2.499810 14 H 1.100612 2.148899 2.167047 3.391457 3.237945 15 H 2.145681 1.102715 3.378983 3.798616 2.530509 16 H 2.168004 3.369845 1.099713 2.172091 3.801093 17 H 3.396813 3.802412 2.172407 1.102360 3.679740 18 H 2.686252 2.415254 3.383210 3.695896 1.093381 19 H 3.162384 3.576523 2.592290 2.461100 2.244279 20 H 3.575714 3.321132 3.053177 2.134344 4.241041 21 H 3.775685 3.214039 3.371386 2.153910 3.206600 22 H 2.868765 2.108432 3.312596 3.173326 3.905029 23 H 3.379834 2.154049 3.860262 3.373095 3.006549 6 7 8 9 10 6 C 0.000000 7 C 2.838379 0.000000 8 C 3.267571 1.524417 0.000000 9 C 2.325921 3.353612 3.002155 0.000000 10 C 1.491138 2.985687 3.680154 2.279281 0.000000 11 O 2.357237 3.334394 3.566463 1.410767 1.406487 12 O 2.504281 3.536985 4.546061 3.408294 1.220536 13 O 3.534147 4.106812 3.417289 1.220868 3.402475 14 H 3.655421 3.993864 3.441372 4.513392 5.030513 15 H 3.637610 3.492291 2.206352 3.040930 4.533057 16 H 3.211158 3.482483 3.945716 5.080076 4.412434 17 H 2.576941 2.222272 3.524200 4.378411 2.895530 18 H 2.235469 4.028335 3.516751 2.236109 3.330659 19 H 1.092619 3.551661 4.106630 3.349512 2.238280 20 H 3.886459 1.125021 2.173176 4.428877 3.947829 21 H 2.820681 1.124928 2.182192 3.015533 2.391490 22 H 4.306844 2.163006 1.127403 4.083448 4.755594 23 H 3.629540 2.194023 1.122809 2.598378 3.718784 11 12 13 14 15 11 O 0.000000 12 O 2.235869 0.000000 13 O 2.232161 4.434238 0.000000 14 H 5.423575 6.025216 5.167776 0.000000 15 H 4.253337 5.677712 3.191731 2.490753 0.000000 16 H 5.372848 4.985211 6.096035 2.496109 4.287293 17 H 4.026405 3.006754 5.470272 4.298906 4.879998 18 H 3.311575 4.518729 2.940008 2.921820 2.429748 19 H 3.329801 2.919116 4.546382 3.703426 4.325766 20 H 4.321835 4.273183 5.083863 4.628025 4.276943 21 H 2.594999 2.777626 3.754756 4.866521 4.065314 22 H 4.657882 5.539072 4.346032 3.717753 2.643756 23 H 3.185973 4.594842 2.675267 4.289413 2.456043 16 17 18 19 20 16 H 0.000000 17 H 2.511866 0.000000 18 H 4.020539 4.484590 0.000000 19 H 2.815778 2.586237 2.703381 0.000000 20 H 3.896832 2.578998 5.100977 4.480054 0.000000 21 H 4.303773 2.535898 4.249262 3.662139 1.797545 22 H 4.320818 4.134928 4.435876 5.049990 2.263568 23 H 4.959890 4.276514 3.704643 4.622836 2.839461 21 22 23 21 H 0.000000 22 H 2.966685 0.000000 23 H 2.322219 1.805052 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323897 0.421995 -0.774982 2 6 0 -1.526420 1.259273 -0.051505 3 6 0 -2.208532 -0.954786 -0.565988 4 6 0 -1.220649 -1.410020 0.308939 5 6 0 0.263522 0.671120 -1.118463 6 6 0 0.334050 -0.740178 -1.056896 7 6 0 -0.866006 -0.591946 1.511039 8 6 0 -1.166806 0.892969 1.342539 9 6 0 1.354689 1.191659 -0.259266 10 6 0 1.518525 -1.081348 -0.217782 11 8 0 2.125705 0.110487 0.217039 12 8 0 2.025681 -2.122591 0.167336 13 8 0 1.698545 2.299331 0.121976 14 1 0 -2.934468 0.800728 -1.608716 15 1 0 -1.464441 2.330842 -0.304252 16 1 0 -2.738595 -1.657891 -1.224808 17 1 0 -0.954762 -2.479345 0.341278 18 1 0 -0.072128 1.254946 -1.979838 19 1 0 0.003930 -1.442960 -1.825618 20 1 0 -1.444230 -0.990928 2.389756 21 1 0 0.220886 -0.738207 1.761514 22 1 0 -2.055436 1.150950 1.986605 23 1 0 -0.311046 1.521623 1.707462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221826 0.8782779 0.6746515 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4364667569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999270 0.028302 0.004195 -0.025318 Ang= 4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.475699383121E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9990 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 -0.005708193 0.018385738 0.028306502 2 6 0.006428073 -0.009776457 -0.031631761 3 6 -0.003757025 -0.004538012 0.004606428 4 6 0.003995613 0.004223399 -0.003620500 5 6 -0.004423524 -0.001345936 0.008173936 6 6 -0.003692288 -0.002862354 -0.004245893 7 6 -0.004033116 -0.000618146 0.001332330 8 6 0.002826346 -0.004379823 0.001555009 9 6 0.002492879 -0.002306040 -0.003554251 10 6 0.002515021 0.002713705 0.001478655 11 8 0.002117100 -0.001560165 -0.001323374 12 8 -0.001381091 -0.000049984 -0.000613150 13 8 -0.001597086 0.000004129 0.000140410 14 1 -0.000135919 0.000665623 0.000825619 15 1 0.001000617 -0.000165318 -0.001432092 16 1 0.000738834 -0.000001617 0.000492895 17 1 0.000741908 -0.000445686 -0.001204370 18 1 0.001731478 0.000952849 0.000727347 19 1 0.001031647 0.001494419 -0.000224885 20 1 -0.000354358 0.000916278 0.000428240 21 1 0.000625031 0.000183669 -0.000012737 22 1 0.000163396 -0.000298928 -0.001286690 23 1 -0.001325342 -0.001191343 0.001082333 ------------------------------------------------------------------- Cartesian Forces: Max 0.031631761 RMS 0.006214163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032515107 RMS 0.002950313 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09687 -0.00637 0.00170 0.00618 0.00692 Eigenvalues --- 0.00860 0.01119 0.01326 0.01454 0.01628 Eigenvalues --- 0.01896 0.02172 0.02428 0.02594 0.02873 Eigenvalues --- 0.02926 0.03009 0.03357 0.03563 0.03618 Eigenvalues --- 0.03677 0.03862 0.04115 0.04203 0.04419 Eigenvalues --- 0.05712 0.06292 0.06499 0.06581 0.06908 Eigenvalues --- 0.07599 0.09372 0.09446 0.09661 0.09889 Eigenvalues --- 0.10713 0.12261 0.14846 0.14929 0.17896 Eigenvalues --- 0.22524 0.24480 0.25209 0.26307 0.27754 Eigenvalues --- 0.28765 0.30379 0.31983 0.32991 0.33092 Eigenvalues --- 0.33224 0.33517 0.33761 0.34149 0.35337 Eigenvalues --- 0.36416 0.37196 0.37497 0.42338 0.48969 Eigenvalues --- 0.69951 1.20116 1.21152 Eigenvectors required to have negative eigenvalues: R9 R4 R12 D58 D60 1 0.59787 0.55812 -0.19315 -0.13884 0.13433 R7 D5 R1 D33 D59 1 -0.12301 0.11630 -0.11433 -0.11246 0.10127 RFO step: Lambda0=9.133051285D-06 Lambda=-8.98829265D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10010425 RMS(Int)= 0.00369115 Iteration 2 RMS(Cart)= 0.00509689 RMS(Int)= 0.00083842 Iteration 3 RMS(Cart)= 0.00001056 RMS(Int)= 0.00083839 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57754 0.03252 0.00000 0.18927 0.18967 2.76721 R2 2.64056 0.00153 0.00000 -0.01259 -0.01091 2.62965 R3 2.07986 0.00070 0.00000 -0.00669 -0.00669 2.07317 R4 4.09169 0.00107 0.00000 -0.07345 -0.07430 4.01739 R5 2.80728 0.00359 0.00000 -0.00765 -0.00815 2.79913 R6 2.08383 0.00107 0.00000 -0.00587 -0.00587 2.07796 R7 2.63794 0.00044 0.00000 -0.02597 -0.02477 2.61317 R8 2.07816 0.00017 0.00000 0.00296 0.00296 2.08111 R9 4.11044 0.00147 0.00000 0.04001 0.04063 4.15107 R10 2.82832 -0.00181 0.00000 -0.01318 -0.01369 2.81463 R11 2.08316 -0.00082 0.00000 0.00147 0.00147 2.08463 R12 2.67283 -0.00257 0.00000 -0.04159 -0.04229 2.63054 R13 2.80281 0.00437 0.00000 0.02244 0.02197 2.82478 R14 2.06619 -0.00007 0.00000 -0.00077 -0.00077 2.06543 R15 2.81784 -0.00066 0.00000 -0.01578 -0.01550 2.80234 R16 2.06475 -0.00023 0.00000 -0.00359 -0.00359 2.06116 R17 2.88073 -0.00032 0.00000 -0.00787 -0.00925 2.87148 R18 2.12598 -0.00030 0.00000 0.00040 0.00040 2.12638 R19 2.12581 -0.00037 0.00000 0.00176 0.00176 2.12756 R20 2.13048 -0.00004 0.00000 -0.00041 -0.00041 2.13007 R21 2.12180 -0.00029 0.00000 0.00050 0.00050 2.12230 R22 2.66596 -0.00071 0.00000 -0.00825 -0.00823 2.65773 R23 2.30711 -0.00052 0.00000 -0.00158 -0.00158 2.30553 R24 2.65788 0.00117 0.00000 0.01104 0.01152 2.66939 R25 2.30648 -0.00018 0.00000 -0.00047 -0.00047 2.30600 A1 2.06829 -0.00593 0.00000 -0.02250 -0.02453 2.04375 A2 2.11171 0.00367 0.00000 -0.00740 -0.00659 2.10512 A3 2.09226 0.00206 0.00000 0.02413 0.02444 2.11671 A4 1.62604 0.00019 0.00000 0.06491 0.06241 1.68845 A5 2.08050 -0.00166 0.00000 -0.04112 -0.04077 2.03973 A6 2.10343 0.00122 0.00000 0.00428 0.00400 2.10742 A7 1.76738 -0.00258 0.00000 -0.05300 -0.05172 1.71566 A8 1.67554 0.00135 0.00000 0.01487 0.01577 1.69131 A9 2.02761 0.00086 0.00000 0.02537 0.02502 2.05263 A10 2.06404 0.00147 0.00000 0.00322 0.00207 2.06611 A11 2.09504 -0.00056 0.00000 0.00689 0.00739 2.10243 A12 2.10376 -0.00074 0.00000 -0.00491 -0.00466 2.09910 A13 1.58263 0.00330 0.00000 0.03496 0.03567 1.61829 A14 2.08615 0.00408 0.00000 0.04056 0.04064 2.12679 A15 2.10066 -0.00274 0.00000 0.01126 0.01168 2.11234 A16 1.73823 -0.00358 0.00000 -0.06946 -0.06965 1.66857 A17 1.71605 0.00051 0.00000 0.00941 0.00743 1.72348 A18 2.03700 -0.00142 0.00000 -0.04175 -0.04272 1.99428 A19 1.86587 0.00195 0.00000 0.04889 0.04675 1.91262 A20 1.80019 -0.00258 0.00000 -0.03246 -0.03172 1.76847 A21 1.56018 -0.00010 0.00000 -0.04653 -0.04597 1.51422 A22 1.86324 0.00026 0.00000 0.00182 0.00290 1.86614 A23 2.19247 -0.00005 0.00000 0.01587 0.01587 2.20834 A24 2.08842 0.00008 0.00000 -0.00053 -0.00202 2.08640 A25 1.87441 0.00044 0.00000 -0.04168 -0.04279 1.83162 A26 1.71524 -0.00060 0.00000 -0.04548 -0.04477 1.67048 A27 1.59855 -0.00051 0.00000 0.00794 0.00872 1.60727 A28 1.86753 -0.00041 0.00000 0.00774 0.00640 1.87393 A29 2.20944 0.00009 0.00000 0.00829 0.00683 2.21627 A30 2.08145 0.00071 0.00000 0.02399 0.02345 2.10490 A31 1.97893 0.00365 0.00000 0.01328 0.01126 1.99019 A32 1.88778 -0.00177 0.00000 0.00950 0.00996 1.89775 A33 1.91422 -0.00057 0.00000 -0.01156 -0.01078 1.90343 A34 1.90749 -0.00052 0.00000 -0.00667 -0.00604 1.90145 A35 1.91974 -0.00167 0.00000 -0.00149 -0.00101 1.91874 A36 1.85102 0.00070 0.00000 -0.00402 -0.00431 1.84671 A37 1.97325 -0.00122 0.00000 -0.01060 -0.01265 1.96060 A38 1.86384 0.00062 0.00000 -0.00248 -0.00175 1.86208 A39 1.92990 0.00063 0.00000 0.01280 0.01315 1.94304 A40 1.89155 0.00051 0.00000 0.01465 0.01507 1.90662 A41 1.93807 -0.00036 0.00000 -0.01808 -0.01722 1.92085 A42 1.86184 -0.00008 0.00000 0.00549 0.00522 1.86705 A43 1.90571 -0.00022 0.00000 -0.00657 -0.00744 1.89827 A44 2.35537 0.00016 0.00000 0.00126 0.00166 2.35704 A45 2.02190 0.00006 0.00000 0.00553 0.00593 2.02783 A46 1.89970 0.00190 0.00000 0.00240 0.00256 1.90226 A47 2.35014 -0.00050 0.00000 0.01071 0.01058 2.36072 A48 2.03306 -0.00140 0.00000 -0.01275 -0.01289 2.02017 A49 1.88504 -0.00148 0.00000 -0.00795 -0.00804 1.87700 D1 1.23572 -0.00286 0.00000 -0.07808 -0.07952 1.15620 D2 -0.59294 0.00037 0.00000 -0.04645 -0.04638 -0.63932 D3 2.96128 -0.00098 0.00000 -0.02076 -0.02151 2.93977 D4 -1.74738 -0.00166 0.00000 -0.03864 -0.04005 -1.78743 D5 2.70714 0.00157 0.00000 -0.00701 -0.00691 2.70023 D6 -0.02182 0.00022 0.00000 0.01868 0.01796 -0.00386 D7 -0.07271 0.00147 0.00000 0.03533 0.03497 -0.03774 D8 -3.00017 0.00068 0.00000 0.00898 0.00884 -2.99132 D9 2.91221 0.00044 0.00000 -0.00654 -0.00771 2.90450 D10 -0.01525 -0.00034 0.00000 -0.03290 -0.03384 -0.04909 D11 -0.92319 0.00043 0.00000 0.12695 0.12916 -0.79404 D12 -2.88421 0.00050 0.00000 0.12025 0.12272 -2.76149 D13 1.29801 0.00076 0.00000 0.13715 0.13814 1.43615 D14 1.18194 -0.00171 0.00000 0.09186 0.09222 1.27416 D15 -0.77908 -0.00164 0.00000 0.08516 0.08578 -0.69330 D16 -2.88004 -0.00137 0.00000 0.10206 0.10120 -2.77884 D17 -3.03756 -0.00101 0.00000 0.11056 0.11073 -2.92683 D18 1.28461 -0.00094 0.00000 0.10386 0.10429 1.38890 D19 -0.81636 -0.00068 0.00000 0.12076 0.11971 -0.69664 D20 0.69850 -0.00138 0.00000 0.08223 0.08169 0.78019 D21 -1.38022 -0.00171 0.00000 0.07197 0.07164 -1.30858 D22 2.88390 -0.00228 0.00000 0.06026 0.05957 2.94347 D23 -1.04904 0.00046 0.00000 0.04973 0.05003 -0.99901 D24 -3.12775 0.00012 0.00000 0.03946 0.03999 -3.08777 D25 1.13636 -0.00045 0.00000 0.02776 0.02792 1.16428 D26 -2.83823 0.00004 0.00000 0.05360 0.05338 -2.78485 D27 1.36623 -0.00030 0.00000 0.04334 0.04334 1.40957 D28 -0.65284 -0.00087 0.00000 0.03163 0.03127 -0.62157 D29 -1.16962 0.00116 0.00000 0.00623 0.00578 -1.16384 D30 0.60074 -0.00055 0.00000 -0.04866 -0.04868 0.55206 D31 -2.91600 -0.00109 0.00000 -0.02690 -0.02640 -2.94241 D32 1.75673 0.00198 0.00000 0.03424 0.03339 1.79012 D33 -2.75610 0.00027 0.00000 -0.02066 -0.02106 -2.77717 D34 0.01034 -0.00027 0.00000 0.00110 0.00121 0.01155 D35 1.14802 0.00335 0.00000 0.09885 0.09645 1.24447 D36 3.08195 0.00279 0.00000 0.07803 0.07725 -3.12399 D37 -1.10900 0.00335 0.00000 0.09863 0.09752 -1.01148 D38 -0.94853 -0.00107 0.00000 0.05816 0.05701 -0.89152 D39 0.98541 -0.00163 0.00000 0.03734 0.03781 1.02321 D40 3.07763 -0.00107 0.00000 0.05794 0.05808 3.13571 D41 -3.02621 0.00121 0.00000 0.11745 0.11622 -2.90999 D42 -1.09227 0.00065 0.00000 0.09662 0.09701 -0.99526 D43 0.99996 0.00121 0.00000 0.11722 0.11729 1.11725 D44 -0.44116 -0.00176 0.00000 0.07717 0.07742 -0.36374 D45 1.67726 -0.00131 0.00000 0.08403 0.08433 1.76159 D46 -2.59459 -0.00175 0.00000 0.07835 0.07890 -2.51570 D47 1.23938 0.00095 0.00000 0.08671 0.08507 1.32445 D48 -2.92539 0.00140 0.00000 0.09357 0.09198 -2.83341 D49 -0.91406 0.00096 0.00000 0.08789 0.08655 -0.82751 D50 3.06222 -0.00091 0.00000 0.04581 0.04649 3.10870 D51 -1.10255 -0.00046 0.00000 0.05267 0.05340 -1.04916 D52 0.90878 -0.00090 0.00000 0.04699 0.04797 0.95675 D53 -0.14388 0.00168 0.00000 -0.09280 -0.09262 -0.23650 D54 -1.97101 0.00235 0.00000 -0.02834 -0.02887 -1.99988 D55 1.69909 0.00140 0.00000 -0.11341 -0.11392 1.58517 D56 1.77352 -0.00029 0.00000 -0.10768 -0.10702 1.66650 D57 -0.05361 0.00038 0.00000 -0.04323 -0.04328 -0.09688 D58 -2.66669 -0.00056 0.00000 -0.12829 -0.12832 -2.79501 D59 -1.92023 0.00028 0.00000 -0.07787 -0.07705 -1.99729 D60 2.53582 0.00095 0.00000 -0.01341 -0.01331 2.52251 D61 -0.07726 0.00001 0.00000 -0.09847 -0.09835 -0.17562 D62 2.04366 0.00059 0.00000 0.07745 0.07579 2.11945 D63 -1.07451 0.00035 0.00000 0.06506 0.06378 -1.01072 D64 0.08071 -0.00058 0.00000 0.03619 0.03640 0.11711 D65 -3.03745 -0.00082 0.00000 0.02379 0.02439 -3.01306 D66 -2.54802 -0.00106 0.00000 0.00236 0.00232 -2.54570 D67 0.61700 -0.00130 0.00000 -0.01004 -0.00969 0.60731 D68 -1.92962 -0.00009 0.00000 0.09749 0.09803 -1.83159 D69 1.18482 0.00031 0.00000 0.11472 0.11521 1.30002 D70 0.00987 0.00004 0.00000 0.03709 0.03699 0.04686 D71 3.12431 0.00043 0.00000 0.05432 0.05416 -3.10471 D72 2.66888 0.00071 0.00000 0.10960 0.11001 2.77889 D73 -0.49986 0.00110 0.00000 0.12683 0.12718 -0.37268 D74 -0.17424 -0.00050 0.00000 -0.11539 -0.11550 -0.28974 D75 1.88839 -0.00012 0.00000 -0.11521 -0.11550 1.77289 D76 -2.35522 -0.00012 0.00000 -0.11003 -0.11009 -2.46532 D77 -2.28157 -0.00029 0.00000 -0.13160 -0.13146 -2.41302 D78 -0.21893 0.00008 0.00000 -0.13142 -0.13146 -0.35039 D79 1.82064 0.00009 0.00000 -0.12624 -0.12605 1.69459 D80 1.97615 0.00011 0.00000 -0.12207 -0.12226 1.85389 D81 -2.24440 0.00049 0.00000 -0.12189 -0.12227 -2.36666 D82 -0.20482 0.00049 0.00000 -0.11671 -0.11686 -0.32168 D83 -0.07467 0.00072 0.00000 -0.01220 -0.01233 -0.08700 D84 3.04850 0.00091 0.00000 -0.00248 -0.00290 3.04560 D85 0.04072 -0.00038 0.00000 -0.01401 -0.01343 0.02729 D86 -3.07930 -0.00070 0.00000 -0.02807 -0.02720 -3.10650 Item Value Threshold Converged? Maximum Force 0.032515 0.000450 NO RMS Force 0.002950 0.000300 NO Maximum Displacement 0.522156 0.001800 NO RMS Displacement 0.099893 0.001200 NO Predicted change in Energy=-7.130820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458406 2.048071 0.609897 2 6 0 0.696839 1.422920 -0.692651 3 6 0 0.393865 1.205182 1.715239 4 6 0 0.511631 -0.157338 1.510572 5 6 0 -1.141591 0.360766 -0.799942 6 6 0 -1.391523 -0.263686 0.418793 7 6 0 1.342729 -0.717852 0.408967 8 6 0 1.616408 0.262004 -0.719720 9 6 0 -0.801614 -0.716351 -1.779065 10 6 0 -1.345388 -1.727189 0.184003 11 8 0 -1.005807 -1.965657 -1.166258 12 8 0 -1.519283 -2.721059 0.870354 13 8 0 -0.397169 -0.740845 -2.929850 14 1 0 0.155419 3.100307 0.677513 15 1 0 0.572653 1.996403 -1.622617 16 1 0 0.078433 1.593973 2.696134 17 1 0 0.283131 -0.875236 2.316382 18 1 0 -1.587592 1.292509 -1.157064 19 1 0 -1.945448 0.145807 1.264460 20 1 0 2.323650 -1.065158 0.837130 21 1 0 0.841330 -1.640593 0.003129 22 1 0 2.660153 0.673168 -0.609779 23 1 0 1.575491 -0.268525 -1.708737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464342 0.000000 3 C 1.391548 2.436624 0.000000 4 C 2.382830 2.717666 1.382831 0.000000 5 C 2.719308 2.125913 3.065421 2.887915 0.000000 6 C 2.966981 2.905375 2.650652 2.196653 1.392021 7 C 2.910795 2.492717 2.510926 1.489440 2.965928 8 C 2.509759 1.481238 2.883266 2.524001 2.760933 9 C 3.864819 2.828805 4.163127 3.585919 1.494807 10 C 4.205668 3.855178 3.737444 2.769970 2.317162 11 O 4.626949 3.821748 4.507364 3.569041 2.358997 12 O 5.169497 4.952448 4.448521 3.332740 3.525648 13 O 4.586925 3.299059 5.098001 4.569873 2.510821 14 H 1.097075 2.232513 2.173759 3.381290 3.371972 15 H 2.236033 1.099610 3.435008 3.802525 2.508134 16 H 2.168633 3.448992 1.101277 2.158775 3.902795 17 H 3.389474 3.808800 2.168358 1.103141 3.642666 18 H 2.806979 2.334804 3.490548 3.691215 1.092976 19 H 3.134577 3.527461 2.607271 2.487911 2.225792 20 H 3.636340 3.343243 3.106379 2.135667 4.089152 21 H 3.757797 3.144852 3.351116 2.140357 2.929563 22 H 2.868041 2.103235 3.290108 3.130779 3.819295 23 H 3.462740 2.159965 3.910456 3.392361 2.933335 6 7 8 9 10 6 C 0.000000 7 C 2.771732 0.000000 8 C 3.258866 1.519524 0.000000 9 C 2.320233 3.063608 2.815354 0.000000 10 C 1.482935 2.880164 3.680467 2.274010 0.000000 11 O 2.357513 3.090950 3.469565 1.406411 1.412582 12 O 2.501782 3.523752 4.610809 3.399019 1.220285 13 O 3.525597 3.765033 3.153550 1.220033 3.401187 14 H 3.711659 4.007512 3.484640 4.638703 5.079438 15 H 3.623996 3.476713 2.216481 3.045016 4.561567 16 H 3.286023 3.489141 3.975873 5.112679 4.400930 17 H 2.603710 2.187635 3.505546 4.239647 2.815127 18 H 2.223401 3.883398 3.393939 2.245031 3.312959 19 H 1.090719 3.505692 4.078883 3.363736 2.244007 20 H 3.823595 1.125234 2.164562 4.090650 3.785063 21 H 2.655989 1.125858 2.177873 2.594167 2.195894 22 H 4.283892 2.169882 1.127185 3.909197 4.736682 23 H 3.650970 2.177326 1.123072 2.419943 3.773818 11 12 13 14 15 11 O 0.000000 12 O 2.232058 0.000000 13 O 2.231784 4.429666 0.000000 14 H 5.514701 6.060538 5.298384 0.000000 15 H 4.289256 5.731104 3.184642 2.585206 0.000000 16 H 5.363265 4.950320 6.109768 2.519880 4.365526 17 H 3.870293 2.957492 5.291864 4.301993 4.883221 18 H 3.309713 4.497090 2.948628 3.109967 2.319237 19 H 3.354041 2.925039 4.558021 3.672495 4.254498 20 H 3.988703 4.184645 4.658130 4.698702 4.299942 21 H 2.210214 2.737148 3.308443 4.837499 3.992866 22 H 4.551080 5.583839 4.090156 3.717770 2.671039 23 H 3.136501 4.716383 2.367613 4.365756 2.478508 16 17 18 19 20 16 H 0.000000 17 H 2.506612 0.000000 18 H 4.208759 4.501506 0.000000 19 H 2.871057 2.667514 2.703103 0.000000 20 H 3.945615 2.527445 4.983294 4.458054 0.000000 21 H 4.277464 2.499699 3.981054 3.542359 1.795538 22 H 4.294441 4.075562 4.327405 5.000244 2.286604 23 H 5.011285 4.270817 3.570191 4.626941 2.770524 21 22 23 21 H 0.000000 22 H 3.006204 0.000000 23 H 2.313450 1.808586 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450934 0.135613 -0.726948 2 6 0 -1.588806 1.190463 -0.189991 3 6 0 -2.178436 -1.169657 -0.328928 4 6 0 -1.095495 -1.390901 0.502042 5 6 0 0.195223 0.577954 -1.170592 6 6 0 0.346421 -0.800235 -1.046272 7 6 0 -0.654446 -0.381208 1.504253 8 6 0 -1.129057 1.031801 1.209125 9 6 0 1.237581 1.209817 -0.305324 10 6 0 1.555225 -1.040338 -0.221506 11 8 0 2.083113 0.202552 0.193158 12 8 0 2.158400 -2.028062 0.165374 13 8 0 1.490700 2.349450 0.049147 14 1 0 -3.147655 0.347180 -1.547552 15 1 0 -1.623381 2.209145 -0.602586 16 1 0 -2.696090 -2.017743 -0.803896 17 1 0 -0.725868 -2.412269 0.694662 18 1 0 -0.175726 1.115283 -2.047102 19 1 0 -0.017717 -1.564917 -1.733537 20 1 0 -1.032716 -0.689342 2.518214 21 1 0 0.468890 -0.401563 1.576768 22 1 0 -2.010611 1.272957 1.868861 23 1 0 -0.320484 1.769890 1.459577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435949 0.8990841 0.6822376 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8516654033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998494 0.042688 -0.018693 -0.028963 Ang= 6.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.399948375253E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9992 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 0.005449190 -0.024452072 -0.050766046 2 6 -0.016363195 0.022408114 0.052659729 3 6 -0.002195996 0.014921595 -0.003930349 4 6 -0.001445953 -0.017745164 -0.003830761 5 6 0.010089664 0.017156230 -0.019839412 6 6 -0.001385772 -0.008777847 0.021339466 7 6 0.005830761 -0.001293023 0.002228359 8 6 0.004680416 0.001222780 0.002823976 9 6 -0.006267059 0.000979839 -0.001931217 10 6 -0.004754151 -0.005097612 0.001222093 11 8 -0.000579822 -0.001828492 -0.000577595 12 8 -0.000795116 -0.000409608 0.000826834 13 8 -0.001682903 0.000156385 -0.002635896 14 1 0.002275262 -0.000685865 -0.001629514 15 1 0.001630010 0.001806373 0.002391227 16 1 0.001044696 0.000679655 -0.000199928 17 1 -0.001212029 0.000948420 0.001129392 18 1 -0.002784691 0.000509458 -0.000087820 19 1 -0.001357468 0.000428702 0.000236719 20 1 0.000118875 0.000935149 0.000940373 21 1 0.007651350 -0.001024446 0.000431642 22 1 0.000887395 -0.001425312 -0.000761829 23 1 0.001166537 0.000586741 -0.000039445 ------------------------------------------------------------------- Cartesian Forces: Max 0.052659729 RMS 0.011376098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054625303 RMS 0.005916752 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09671 -0.01971 0.00164 0.00598 0.00692 Eigenvalues --- 0.00860 0.01118 0.01376 0.01616 0.01663 Eigenvalues --- 0.01907 0.02151 0.02520 0.02708 0.02916 Eigenvalues --- 0.02959 0.03001 0.03410 0.03573 0.03616 Eigenvalues --- 0.03677 0.03833 0.04155 0.04227 0.04810 Eigenvalues --- 0.06145 0.06403 0.06512 0.06785 0.07090 Eigenvalues --- 0.07604 0.09377 0.09510 0.09751 0.09893 Eigenvalues --- 0.10690 0.12131 0.14847 0.14958 0.17988 Eigenvalues --- 0.23626 0.24495 0.25138 0.26454 0.28758 Eigenvalues --- 0.30278 0.30949 0.32009 0.33016 0.33094 Eigenvalues --- 0.33224 0.33536 0.33774 0.34566 0.35336 Eigenvalues --- 0.36671 0.37260 0.38166 0.42815 0.49269 Eigenvalues --- 0.70024 1.20114 1.21158 Eigenvectors required to have negative eigenvalues: R9 R4 R12 D58 D60 1 0.59498 0.56011 -0.19152 -0.13923 0.13498 R7 R1 D5 D33 D59 1 -0.12341 -0.11636 0.11554 -0.11292 0.10421 RFO step: Lambda0=1.618022494D-07 Lambda=-2.82948255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.12106559 RMS(Int)= 0.00455663 Iteration 2 RMS(Cart)= 0.00622028 RMS(Int)= 0.00096348 Iteration 3 RMS(Cart)= 0.00001653 RMS(Int)= 0.00096340 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76721 -0.05463 0.00000 -0.11313 -0.11257 2.65464 R2 2.62965 -0.00158 0.00000 0.00258 0.00314 2.63278 R3 2.07317 -0.00139 0.00000 0.00204 0.00204 2.07521 R4 4.01739 0.00384 0.00000 0.02820 0.02703 4.04443 R5 2.79913 0.00895 0.00000 0.04377 0.04371 2.84285 R6 2.07796 -0.00126 0.00000 0.00123 0.00123 2.07919 R7 2.61317 0.00940 0.00000 0.02206 0.02203 2.63520 R8 2.08111 -0.00024 0.00000 -0.00185 -0.00185 2.07926 R9 4.15107 0.00266 0.00000 0.03671 0.03775 4.18882 R10 2.81463 0.00138 0.00000 -0.00649 -0.00712 2.80752 R11 2.08463 0.00046 0.00000 -0.00115 -0.00115 2.08348 R12 2.63054 0.02097 0.00000 0.08287 0.08228 2.71282 R13 2.82478 0.00108 0.00000 0.00390 0.00376 2.82854 R14 2.06543 0.00160 0.00000 0.00142 0.00142 2.06684 R15 2.80234 0.00333 0.00000 -0.00865 -0.00882 2.79352 R16 2.06116 0.00103 0.00000 -0.00402 -0.00402 2.05714 R17 2.87148 0.00142 0.00000 0.00741 0.00718 2.87866 R18 2.12638 0.00017 0.00000 0.00007 0.00007 2.12646 R19 2.12756 -0.00272 0.00000 -0.00663 -0.00663 2.12093 R20 2.13007 0.00023 0.00000 -0.00126 -0.00126 2.12881 R21 2.12230 -0.00028 0.00000 -0.00366 -0.00366 2.11863 R22 2.65773 0.00509 0.00000 -0.00478 -0.00429 2.65344 R23 2.30553 0.00193 0.00000 0.00152 0.00152 2.30705 R24 2.66939 0.00327 0.00000 0.00292 0.00340 2.67279 R25 2.30600 0.00091 0.00000 0.00038 0.00038 2.30638 A1 2.04375 0.00922 0.00000 0.01051 0.00927 2.05303 A2 2.10512 -0.00639 0.00000 -0.00683 -0.00625 2.09887 A3 2.11671 -0.00227 0.00000 -0.00241 -0.00185 2.11486 A4 1.68845 -0.00252 0.00000 -0.03913 -0.03928 1.64917 A5 2.03973 0.00048 0.00000 -0.02025 -0.01923 2.02050 A6 2.10742 -0.00299 0.00000 -0.01917 -0.01958 2.08784 A7 1.71566 0.01006 0.00000 0.09965 0.09765 1.81331 A8 1.69131 -0.00256 0.00000 -0.00335 -0.00342 1.68789 A9 2.05263 0.00048 0.00000 0.01586 0.01377 2.06641 A10 2.06611 -0.00167 0.00000 -0.00480 -0.00679 2.05932 A11 2.10243 0.00023 0.00000 0.00344 0.00415 2.10658 A12 2.09910 0.00168 0.00000 0.00664 0.00744 2.10654 A13 1.61829 -0.01185 0.00000 -0.10517 -0.10582 1.51247 A14 2.12679 -0.00663 0.00000 -0.00090 0.00186 2.12865 A15 2.11234 0.00457 0.00000 -0.00690 -0.00866 2.10369 A16 1.66857 0.01629 0.00000 0.12245 0.12197 1.79054 A17 1.72348 -0.00174 0.00000 -0.01138 -0.01286 1.71062 A18 1.99428 0.00133 0.00000 0.00796 0.00702 2.00130 A19 1.91262 -0.00509 0.00000 -0.02321 -0.02576 1.88686 A20 1.76847 0.01145 0.00000 0.11319 0.11412 1.88259 A21 1.51422 -0.00134 0.00000 -0.03505 -0.03291 1.48131 A22 1.86614 -0.00363 0.00000 -0.02175 -0.02129 1.84485 A23 2.20834 0.00248 0.00000 0.01555 0.01410 2.22244 A24 2.08640 -0.00080 0.00000 -0.01625 -0.01606 2.07035 A25 1.83162 -0.00284 0.00000 -0.02680 -0.02839 1.80322 A26 1.67048 0.00570 0.00000 0.04733 0.04912 1.71960 A27 1.60727 -0.00007 0.00000 -0.03368 -0.03435 1.57292 A28 1.87393 0.00033 0.00000 -0.00367 -0.00365 1.87028 A29 2.21627 -0.00049 0.00000 -0.00220 -0.00308 2.21319 A30 2.10490 -0.00086 0.00000 0.01588 0.01646 2.12136 A31 1.99019 -0.00707 0.00000 -0.02730 -0.02863 1.96155 A32 1.89775 0.00220 0.00000 0.00782 0.00879 1.90654 A33 1.90343 0.00418 0.00000 0.02977 0.02966 1.93309 A34 1.90145 0.00243 0.00000 0.01882 0.01940 1.92085 A35 1.91874 0.00112 0.00000 -0.00697 -0.00634 1.91240 A36 1.84671 -0.00256 0.00000 -0.02187 -0.02218 1.82453 A37 1.96060 0.00308 0.00000 -0.00198 -0.00384 1.95676 A38 1.86208 -0.00228 0.00000 -0.01399 -0.01391 1.84817 A39 1.94304 0.00131 0.00000 0.01414 0.01526 1.95830 A40 1.90662 0.00024 0.00000 0.01068 0.01209 1.91871 A41 1.92085 -0.00228 0.00000 -0.00796 -0.00827 1.91258 A42 1.86705 -0.00023 0.00000 -0.00086 -0.00107 1.86598 A43 1.89827 0.00111 0.00000 0.01124 0.01069 1.90896 A44 2.35704 -0.00077 0.00000 -0.00639 -0.00619 2.35084 A45 2.02783 -0.00034 0.00000 -0.00468 -0.00448 2.02336 A46 1.90226 -0.00185 0.00000 0.00292 0.00218 1.90444 A47 2.36072 0.00027 0.00000 0.00019 0.00037 2.36109 A48 2.02017 0.00159 0.00000 -0.00288 -0.00270 2.01747 A49 1.87700 0.00411 0.00000 0.01114 0.01118 1.88818 D1 1.15620 0.00793 0.00000 0.03940 0.03780 1.19401 D2 -0.63932 -0.00233 0.00000 -0.04859 -0.04782 -0.68714 D3 2.93977 0.00255 0.00000 0.00582 0.00548 2.94525 D4 -1.78743 0.00501 0.00000 0.03253 0.03131 -1.75612 D5 2.70023 -0.00525 0.00000 -0.05545 -0.05431 2.64592 D6 -0.00386 -0.00037 0.00000 -0.00105 -0.00101 -0.00488 D7 -0.03774 -0.00004 0.00000 0.01607 0.01619 -0.02155 D8 -2.99132 -0.00161 0.00000 -0.01630 -0.01587 -3.00719 D9 2.90450 0.00242 0.00000 0.02246 0.02223 2.92673 D10 -0.04909 0.00085 0.00000 -0.00991 -0.00983 -0.05892 D11 -0.79404 -0.00482 0.00000 0.03312 0.03379 -0.76024 D12 -2.76149 -0.00426 0.00000 0.01289 0.01394 -2.74755 D13 1.43615 -0.00373 0.00000 0.03096 0.03214 1.46828 D14 1.27416 -0.00276 0.00000 0.02449 0.02411 1.29827 D15 -0.69330 -0.00219 0.00000 0.00425 0.00426 -0.68904 D16 -2.77884 -0.00166 0.00000 0.02233 0.02245 -2.75639 D17 -2.92683 -0.00064 0.00000 0.06211 0.06235 -2.86448 D18 1.38890 -0.00008 0.00000 0.04187 0.04250 1.43140 D19 -0.69664 0.00045 0.00000 0.05994 0.06070 -0.63595 D20 0.78019 0.00421 0.00000 0.08311 0.08355 0.86373 D21 -1.30858 0.00359 0.00000 0.08016 0.07984 -1.22874 D22 2.94347 0.00451 0.00000 0.08190 0.08135 3.02482 D23 -0.99901 0.00146 0.00000 0.07862 0.08142 -0.91758 D24 -3.08777 0.00085 0.00000 0.07567 0.07771 -3.01005 D25 1.16428 0.00177 0.00000 0.07741 0.07922 1.24350 D26 -2.78485 -0.00141 0.00000 0.02181 0.02250 -2.76235 D27 1.40957 -0.00202 0.00000 0.01886 0.01879 1.42836 D28 -0.62157 -0.00110 0.00000 0.02059 0.02030 -0.60127 D29 -1.16384 -0.00760 0.00000 -0.07681 -0.07602 -1.23986 D30 0.55206 0.00327 0.00000 0.00145 0.00165 0.55372 D31 -2.94241 0.00105 0.00000 0.00354 0.00377 -2.93864 D32 1.79012 -0.00619 0.00000 -0.04485 -0.04433 1.74579 D33 -2.77717 0.00468 0.00000 0.03341 0.03335 -2.74382 D34 0.01155 0.00246 0.00000 0.03550 0.03546 0.04701 D35 1.24447 -0.00462 0.00000 0.09217 0.08986 1.33433 D36 -3.12399 -0.00302 0.00000 0.09800 0.09502 -3.02896 D37 -1.01148 -0.00332 0.00000 0.11424 0.11114 -0.90034 D38 -0.89152 0.00189 0.00000 0.09395 0.09612 -0.79541 D39 1.02321 0.00349 0.00000 0.09979 0.10128 1.12449 D40 3.13571 0.00319 0.00000 0.11603 0.11739 -3.03008 D41 -2.90999 -0.00271 0.00000 0.06118 0.06211 -2.84788 D42 -0.99526 -0.00111 0.00000 0.06702 0.06727 -0.92799 D43 1.11725 -0.00141 0.00000 0.08326 0.08338 1.20063 D44 -0.36374 0.00031 0.00000 0.03748 0.03738 -0.32636 D45 1.76159 0.00028 0.00000 0.04900 0.04924 1.81083 D46 -2.51570 0.00066 0.00000 0.04320 0.04382 -2.47187 D47 1.32445 -0.00455 0.00000 -0.00978 -0.01099 1.31345 D48 -2.83341 -0.00458 0.00000 0.00174 0.00087 -2.83254 D49 -0.82751 -0.00420 0.00000 -0.00406 -0.00455 -0.83206 D50 3.10870 0.00163 0.00000 0.03818 0.03827 -3.13621 D51 -1.04916 0.00160 0.00000 0.04971 0.05013 -0.99902 D52 0.95675 0.00198 0.00000 0.04391 0.04472 1.00146 D53 -0.23650 -0.00297 0.00000 -0.08712 -0.08581 -0.32231 D54 -1.99988 -0.00829 0.00000 -0.12800 -0.12791 -2.12779 D55 1.58517 -0.00569 0.00000 -0.15584 -0.15585 1.42932 D56 1.66650 0.00620 0.00000 0.02235 0.02338 1.68988 D57 -0.09688 0.00087 0.00000 -0.01853 -0.01872 -0.11560 D58 -2.79501 0.00347 0.00000 -0.04637 -0.04666 -2.84167 D59 -1.99729 0.00177 0.00000 -0.02881 -0.02740 -2.02468 D60 2.52251 -0.00355 0.00000 -0.06969 -0.06950 2.45302 D61 -0.17562 -0.00096 0.00000 -0.09753 -0.09744 -0.27305 D62 2.11945 -0.00294 0.00000 0.01193 0.01029 2.12974 D63 -1.01072 -0.00356 0.00000 -0.00888 -0.01016 -1.02088 D64 0.11711 -0.00089 0.00000 -0.00292 -0.00248 0.11463 D65 -3.01306 -0.00150 0.00000 -0.02373 -0.02294 -3.03600 D66 -2.54570 0.00191 0.00000 0.03246 0.03203 -2.51367 D67 0.60731 0.00130 0.00000 0.01165 0.01158 0.61889 D68 -1.83159 0.00011 0.00000 0.04700 0.04780 -1.78379 D69 1.30002 0.00148 0.00000 0.07909 0.07987 1.37989 D70 0.04686 -0.00080 0.00000 0.03469 0.03443 0.08129 D71 -3.10471 0.00057 0.00000 0.06677 0.06650 -3.03822 D72 2.77889 -0.00311 0.00000 0.05533 0.05501 2.83390 D73 -0.37268 -0.00174 0.00000 0.08741 0.08708 -0.28560 D74 -0.28974 0.00248 0.00000 -0.06242 -0.06172 -0.35146 D75 1.77289 0.00170 0.00000 -0.07407 -0.07355 1.69934 D76 -2.46532 0.00025 0.00000 -0.07343 -0.07258 -2.53789 D77 -2.41302 0.00266 0.00000 -0.06783 -0.06752 -2.48054 D78 -0.35039 0.00188 0.00000 -0.07948 -0.07935 -0.42974 D79 1.69459 0.00042 0.00000 -0.07884 -0.07838 1.61621 D80 1.85389 0.00374 0.00000 -0.04839 -0.04825 1.80564 D81 -2.36666 0.00295 0.00000 -0.06004 -0.06008 -2.42675 D82 -0.32168 0.00150 0.00000 -0.05940 -0.05911 -0.38080 D83 -0.08700 -0.00016 0.00000 0.02219 0.02171 -0.06529 D84 3.04560 0.00032 0.00000 0.03854 0.03784 3.08345 D85 0.02729 0.00027 0.00000 -0.03603 -0.03587 -0.00858 D86 -3.10650 -0.00079 0.00000 -0.06112 -0.06090 3.11578 Item Value Threshold Converged? Maximum Force 0.054625 0.000450 NO RMS Force 0.005917 0.000300 NO Maximum Displacement 0.568698 0.001800 NO RMS Displacement 0.120774 0.001200 NO Predicted change in Energy=-1.821504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409006 1.994844 0.568144 2 6 0 0.709650 1.427386 -0.681253 3 6 0 0.352858 1.142045 1.668422 4 6 0 0.572040 -0.218304 1.453942 5 6 0 -1.135755 0.353086 -0.825790 6 6 0 -1.404401 -0.246132 0.450770 7 6 0 1.483089 -0.709684 0.388221 8 6 0 1.756819 0.347332 -0.673995 9 6 0 -0.930235 -0.787221 -1.773347 10 6 0 -1.519082 -1.703745 0.232875 11 8 0 -1.219482 -1.995085 -1.118360 12 8 0 -1.820225 -2.662998 0.924780 13 8 0 -0.588409 -0.881960 -2.941519 14 1 0 0.052705 3.031518 0.633704 15 1 0 0.581795 2.026096 -1.595457 16 1 0 -0.000036 1.507052 2.644583 17 1 0 0.352508 -0.952782 2.246360 18 1 0 -1.538567 1.292210 -1.215697 19 1 0 -1.853306 0.237336 1.316668 20 1 0 2.449908 -1.048190 0.853961 21 1 0 1.066333 -1.631688 -0.097467 22 1 0 2.733194 0.865768 -0.457292 23 1 0 1.864316 -0.145263 -1.675361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404774 0.000000 3 C 1.393209 2.393678 0.000000 4 C 2.389402 2.699313 1.394486 0.000000 5 C 2.650416 2.140218 3.009904 2.905207 0.000000 6 C 2.885168 2.924269 2.549053 2.216630 1.435562 7 C 2.915562 2.511782 2.518975 1.485674 3.075979 8 C 2.464509 1.504371 2.844221 2.500352 2.896560 9 C 3.875052 2.964182 4.148996 3.604981 1.496797 10 C 4.184434 3.950552 3.696414 2.840832 2.344838 11 O 4.627721 3.952964 4.481071 3.603226 2.367808 12 O 5.176114 5.070587 4.444507 3.461137 3.553837 13 O 4.646350 3.482361 5.121927 4.594252 2.510226 14 H 1.098154 2.175760 2.175051 3.391732 3.273616 15 H 2.170714 1.100259 3.389228 3.786325 2.518199 16 H 2.171832 3.401645 1.100297 2.172959 3.829488 17 H 3.392359 3.789943 2.173088 1.102533 3.654904 18 H 2.732915 2.314818 3.452272 3.723343 1.093726 19 H 2.960942 3.460730 2.410267 2.471589 2.262389 20 H 3.675191 3.393207 3.139760 2.138943 4.200252 21 H 3.745243 3.134638 3.364669 2.156119 3.052699 22 H 2.779961 2.111943 3.203278 3.081982 3.920128 23 H 3.425098 2.189686 3.888773 3.386421 3.157618 6 7 8 9 10 6 C 0.000000 7 C 2.925131 0.000000 8 C 3.407434 1.523324 0.000000 9 C 2.337585 3.240759 3.117057 0.000000 10 C 1.478265 3.166278 3.969995 2.282911 0.000000 11 O 2.356948 3.350512 3.813496 1.404140 1.414381 12 O 2.497767 3.874947 4.940993 3.404484 1.220486 13 O 3.546511 3.925296 3.486103 1.220839 3.408557 14 H 3.591603 4.012837 3.437868 4.619830 5.005387 15 H 3.646236 3.497399 2.246780 3.198848 4.654911 16 H 3.139858 3.493529 3.929943 5.064292 4.293373 17 H 2.609641 2.188604 3.491541 4.222663 2.849722 18 H 2.271917 3.963652 3.470706 2.237202 3.327835 19 H 1.088594 3.590319 4.124056 3.383780 2.248135 20 H 3.957469 1.125273 2.182316 4.289081 4.070428 21 H 2.885283 1.122349 2.173861 2.740070 2.607429 22 H 4.379565 2.181675 1.126519 4.229076 5.016032 23 H 3.900656 2.173080 1.121133 2.869012 4.185405 11 12 13 14 15 11 O 0.000000 12 O 2.231909 0.000000 13 O 2.227377 4.431448 0.000000 14 H 5.473110 6.001675 5.339341 0.000000 15 H 4.431943 5.840282 3.411459 2.501993 0.000000 16 H 5.283157 4.864167 6.103941 2.523968 4.311133 17 H 3.857316 3.064667 5.272990 4.308734 4.866810 18 H 3.304179 4.506067 2.933986 2.996268 2.275685 19 H 3.363748 2.926877 4.580933 3.450619 4.196409 20 H 4.272129 4.565814 4.864635 4.736994 4.352094 21 H 2.529671 3.231224 3.374744 4.827788 3.982227 22 H 4.923936 5.924182 4.500998 3.614660 2.696349 23 H 3.638943 5.164840 2.856876 4.325003 2.523102 16 17 18 19 20 16 H 0.000000 17 H 2.516675 0.000000 18 H 4.161129 4.538941 0.000000 19 H 2.609625 2.673261 2.761284 0.000000 20 H 3.967092 2.519319 5.066447 4.514900 0.000000 21 H 4.302053 2.542436 4.072483 3.743971 1.777629 22 H 4.183709 4.035408 4.359469 4.957604 2.337278 23 H 4.986769 4.279900 3.722530 4.787414 2.748756 21 22 23 21 H 0.000000 22 H 3.024100 0.000000 23 H 2.309975 1.805775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338995 -0.014796 -0.915707 2 6 0 -1.691338 1.088847 -0.336137 3 6 0 -2.019725 -1.280398 -0.428520 4 6 0 -1.061990 -1.370627 0.581031 5 6 0 0.232908 0.589094 -1.128635 6 6 0 0.430152 -0.823300 -0.964087 7 6 0 -0.885379 -0.299728 1.595531 8 6 0 -1.496209 1.024114 1.154120 9 6 0 1.267950 1.245477 -0.269419 10 6 0 1.656175 -1.001402 -0.157604 11 8 0 2.130501 0.267047 0.250475 12 8 0 2.328016 -1.955532 0.199958 13 8 0 1.512303 2.397673 0.051801 14 1 0 -2.927370 0.108765 -1.834668 15 1 0 -1.772823 2.078150 -0.810699 16 1 0 -2.398430 -2.185790 -0.926015 17 1 0 -0.637795 -2.347883 0.864946 18 1 0 -0.110150 1.110788 -2.026624 19 1 0 0.053989 -1.614067 -1.610791 20 1 0 -1.344080 -0.631140 2.568155 21 1 0 0.201615 -0.151761 1.832636 22 1 0 -2.521682 1.143229 1.604965 23 1 0 -0.871130 1.872511 1.536790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263101 0.8467681 0.6588085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1660518973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999153 0.014845 0.030645 -0.023085 Ang= 4.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.427171714488E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9991 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 -0.003204241 -0.000040346 -0.006195024 2 6 0.006896669 -0.005261119 0.006574835 3 6 0.006525678 0.001899582 0.001758048 4 6 -0.004710725 -0.004466932 0.004839087 5 6 0.000315869 -0.010913672 0.016470093 6 6 0.009526351 0.008520079 -0.022016295 7 6 0.000798244 0.003577501 -0.004258567 8 6 -0.007294605 0.003321120 -0.002125350 9 6 -0.001144942 0.005365110 0.001355441 10 6 0.001959798 -0.001464216 -0.003849440 11 8 0.001234724 -0.001618207 0.004011704 12 8 0.000835095 0.000168047 0.000998686 13 8 -0.000107867 0.000914720 0.000046981 14 1 0.000300279 0.000599996 0.001241488 15 1 0.002782609 -0.001897457 -0.001344782 16 1 -0.000121147 -0.000294914 -0.000439139 17 1 -0.001213715 0.000678070 0.001194565 18 1 -0.002732155 -0.000814740 0.002628482 19 1 -0.004526371 -0.000000339 -0.001038751 20 1 0.000299936 0.003191551 0.001224284 21 1 -0.003855003 -0.001105787 -0.000452310 22 1 0.000331851 -0.001749186 -0.000114403 23 1 -0.002896331 0.001391139 -0.000509634 ------------------------------------------------------------------- Cartesian Forces: Max 0.022016295 RMS 0.004805798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020123534 RMS 0.002700810 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09666 -0.00381 0.00163 0.00593 0.00704 Eigenvalues --- 0.00868 0.01122 0.01385 0.01614 0.01735 Eigenvalues --- 0.01914 0.02191 0.02672 0.02740 0.02929 Eigenvalues --- 0.03018 0.03108 0.03494 0.03579 0.03626 Eigenvalues --- 0.03684 0.03833 0.04169 0.04426 0.05118 Eigenvalues --- 0.06126 0.06461 0.06536 0.06816 0.07560 Eigenvalues --- 0.07800 0.09487 0.09617 0.09929 0.10473 Eigenvalues --- 0.10701 0.12420 0.14838 0.14959 0.18586 Eigenvalues --- 0.24347 0.24611 0.25274 0.26990 0.28862 Eigenvalues --- 0.30281 0.31790 0.32220 0.33074 0.33207 Eigenvalues --- 0.33239 0.33708 0.33912 0.34816 0.35360 Eigenvalues --- 0.36810 0.37238 0.38686 0.42956 0.50385 Eigenvalues --- 0.69866 1.20123 1.21167 Eigenvectors required to have negative eigenvalues: R9 R4 R12 D58 D60 1 0.59650 0.56004 -0.18795 -0.14091 0.13407 R7 R1 D5 D33 D59 1 -0.12011 -0.11954 0.11293 -0.11234 0.10787 RFO step: Lambda0=2.727099976D-05 Lambda=-6.98062586D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09718654 RMS(Int)= 0.00357136 Iteration 2 RMS(Cart)= 0.00471514 RMS(Int)= 0.00096054 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00096052 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65464 -0.00216 0.00000 -0.00033 -0.00002 2.65462 R2 2.63278 0.00095 0.00000 0.00291 0.00383 2.63661 R3 2.07521 0.00054 0.00000 0.00108 0.00108 2.07629 R4 4.04443 -0.00068 0.00000 0.02631 0.02597 4.07039 R5 2.84285 -0.01084 0.00000 -0.02190 -0.02204 2.82081 R6 2.07919 -0.00024 0.00000 0.00182 0.00182 2.08100 R7 2.63520 0.00021 0.00000 -0.00237 -0.00183 2.63337 R8 2.07926 -0.00045 0.00000 -0.00063 -0.00063 2.07863 R9 4.18882 -0.00282 0.00000 -0.04035 -0.04030 4.14852 R10 2.80752 -0.00102 0.00000 0.00571 0.00539 2.81290 R11 2.08348 0.00065 0.00000 -0.00034 -0.00034 2.08314 R12 2.71282 -0.02012 0.00000 -0.03216 -0.03300 2.67982 R13 2.82854 -0.00434 0.00000 -0.00909 -0.00935 2.81919 R14 2.06684 -0.00063 0.00000 -0.00031 -0.00031 2.06653 R15 2.79352 0.00091 0.00000 0.01033 0.01031 2.80383 R16 2.05714 0.00104 0.00000 0.00431 0.00431 2.06145 R17 2.87866 -0.00286 0.00000 -0.00191 -0.00235 2.87631 R18 2.12646 -0.00020 0.00000 0.00047 0.00047 2.12693 R19 2.12093 0.00254 0.00000 0.00294 0.00294 2.12387 R20 2.12881 -0.00054 0.00000 0.00051 0.00051 2.12932 R21 2.11863 -0.00043 0.00000 0.00215 0.00215 2.12078 R22 2.65344 0.00100 0.00000 0.00677 0.00708 2.66052 R23 2.30705 -0.00015 0.00000 -0.00051 -0.00051 2.30655 R24 2.67279 -0.00402 0.00000 -0.00596 -0.00550 2.66729 R25 2.30638 0.00023 0.00000 0.00001 0.00001 2.30639 A1 2.05303 -0.00014 0.00000 0.00462 0.00342 2.05645 A2 2.09887 0.00143 0.00000 0.00669 0.00725 2.10612 A3 2.11486 -0.00124 0.00000 -0.00874 -0.00829 2.10658 A4 1.64917 0.00296 0.00000 -0.01072 -0.01081 1.63836 A5 2.02050 0.00297 0.00000 0.03313 0.03234 2.05284 A6 2.08784 -0.00045 0.00000 0.01013 0.01039 2.09824 A7 1.81331 -0.00605 0.00000 -0.03514 -0.03626 1.77706 A8 1.68789 0.00222 0.00000 0.00062 0.00161 1.68951 A9 2.06641 -0.00210 0.00000 -0.02077 -0.02131 2.04510 A10 2.05932 -0.00136 0.00000 0.00505 0.00402 2.06334 A11 2.10658 0.00065 0.00000 -0.00522 -0.00485 2.10172 A12 2.10654 0.00046 0.00000 -0.00203 -0.00156 2.10498 A13 1.51247 0.00583 0.00000 0.05386 0.05290 1.56538 A14 2.12865 -0.00196 0.00000 -0.01830 -0.01825 2.11040 A15 2.10369 -0.00002 0.00000 0.00029 0.00027 2.10396 A16 1.79054 -0.00891 0.00000 -0.03681 -0.03747 1.75307 A17 1.71062 0.00167 0.00000 -0.00157 -0.00024 1.71038 A18 2.00130 0.00233 0.00000 0.01190 0.01185 2.01315 A19 1.88686 0.00279 0.00000 0.00480 0.00120 1.88806 A20 1.88259 -0.00551 0.00000 -0.06416 -0.06278 1.81982 A21 1.48131 0.00217 0.00000 0.03689 0.03920 1.52051 A22 1.84485 0.00248 0.00000 0.01234 0.01260 1.85745 A23 2.22244 -0.00293 0.00000 -0.01973 -0.02017 2.20227 A24 2.07035 0.00016 0.00000 0.01504 0.01541 2.08576 A25 1.80322 0.00205 0.00000 0.04250 0.03899 1.84222 A26 1.71960 -0.00452 0.00000 -0.00092 0.00125 1.72086 A27 1.57292 0.00166 0.00000 0.00241 0.00340 1.57633 A28 1.87028 0.00219 0.00000 0.00019 -0.00015 1.87013 A29 2.21319 -0.00208 0.00000 -0.00974 -0.00998 2.20321 A30 2.12136 -0.00002 0.00000 -0.00910 -0.00945 2.11191 A31 1.96155 0.00204 0.00000 0.01964 0.01717 1.97873 A32 1.90654 -0.00031 0.00000 -0.01651 -0.01549 1.89105 A33 1.93309 -0.00290 0.00000 -0.01160 -0.01114 1.92195 A34 1.92085 -0.00139 0.00000 -0.01264 -0.01139 1.90947 A35 1.91240 0.00055 0.00000 0.00333 0.00374 1.91614 A36 1.82453 0.00197 0.00000 0.01714 0.01670 1.84124 A37 1.95676 -0.00026 0.00000 0.01603 0.01299 1.96976 A38 1.84817 0.00138 0.00000 0.00949 0.01016 1.85833 A39 1.95830 -0.00196 0.00000 -0.01870 -0.01750 1.94080 A40 1.91871 -0.00135 0.00000 -0.01464 -0.01318 1.90553 A41 1.91258 0.00184 0.00000 0.00854 0.00890 1.92147 A42 1.86598 0.00032 0.00000 -0.00200 -0.00243 1.86356 A43 1.90896 0.00013 0.00000 -0.00188 -0.00253 1.90643 A44 2.35084 -0.00109 0.00000 0.00140 0.00170 2.35255 A45 2.02336 0.00097 0.00000 0.00055 0.00085 2.02421 A46 1.90444 -0.00064 0.00000 0.00009 -0.00031 1.90413 A47 2.36109 -0.00055 0.00000 -0.00506 -0.00492 2.35617 A48 2.01747 0.00120 0.00000 0.00527 0.00541 2.02288 A49 1.88818 -0.00398 0.00000 -0.00462 -0.00470 1.88349 D1 1.19401 -0.00356 0.00000 0.00899 0.00731 1.20131 D2 -0.68714 0.00103 0.00000 0.04673 0.04730 -0.63984 D3 2.94525 0.00070 0.00000 0.00522 0.00458 2.94983 D4 -1.75612 -0.00368 0.00000 -0.00487 -0.00613 -1.76225 D5 2.64592 0.00091 0.00000 0.03288 0.03387 2.67979 D6 -0.00488 0.00058 0.00000 -0.00864 -0.00885 -0.01373 D7 -0.02155 -0.00181 0.00000 -0.00850 -0.00849 -0.03004 D8 -3.00719 -0.00001 0.00000 0.00748 0.00802 -2.99917 D9 2.92673 -0.00138 0.00000 0.00729 0.00675 2.93348 D10 -0.05892 0.00042 0.00000 0.02327 0.02326 -0.03566 D11 -0.76024 0.00008 0.00000 -0.10863 -0.10810 -0.86834 D12 -2.74755 -0.00144 0.00000 -0.09329 -0.09284 -2.84039 D13 1.46828 -0.00190 0.00000 -0.11621 -0.11530 1.35299 D14 1.29827 0.00283 0.00000 -0.08492 -0.08502 1.21324 D15 -0.68904 0.00131 0.00000 -0.06958 -0.06976 -0.75880 D16 -2.75639 0.00085 0.00000 -0.09250 -0.09222 -2.84861 D17 -2.86448 -0.00036 0.00000 -0.11710 -0.11698 -2.98145 D18 1.43140 -0.00189 0.00000 -0.10176 -0.10172 1.32969 D19 -0.63595 -0.00234 0.00000 -0.12468 -0.12418 -0.76013 D20 0.86373 -0.00086 0.00000 -0.11349 -0.11320 0.75053 D21 -1.22874 0.00006 0.00000 -0.11069 -0.11103 -1.33976 D22 3.02482 -0.00012 0.00000 -0.10423 -0.10501 2.91981 D23 -0.91758 -0.00207 0.00000 -0.09358 -0.09111 -1.00869 D24 -3.01005 -0.00115 0.00000 -0.09078 -0.08894 -3.09899 D25 1.24350 -0.00133 0.00000 -0.08432 -0.08292 1.16058 D26 -2.76235 -0.00007 0.00000 -0.06366 -0.06305 -2.82540 D27 1.42836 0.00085 0.00000 -0.06085 -0.06087 1.36749 D28 -0.60127 0.00067 0.00000 -0.05440 -0.05485 -0.65612 D29 -1.23986 0.00585 0.00000 0.03011 0.03189 -1.20797 D30 0.55372 -0.00118 0.00000 0.01887 0.01869 0.57240 D31 -2.93864 0.00049 0.00000 0.00031 0.00085 -2.93779 D32 1.74579 0.00407 0.00000 0.01382 0.01504 1.76083 D33 -2.74382 -0.00296 0.00000 0.00259 0.00184 -2.74198 D34 0.04701 -0.00129 0.00000 -0.01598 -0.01599 0.03102 D35 1.33433 -0.00237 0.00000 -0.11984 -0.12053 1.21381 D36 -3.02896 -0.00093 0.00000 -0.10948 -0.11030 -3.13926 D37 -0.90034 -0.00109 0.00000 -0.11838 -0.11916 -1.01951 D38 -0.79541 -0.00105 0.00000 -0.11066 -0.11015 -0.90555 D39 1.12449 0.00039 0.00000 -0.10030 -0.09992 1.02457 D40 -3.03008 0.00023 0.00000 -0.10920 -0.10878 -3.13887 D41 -2.84788 -0.00161 0.00000 -0.11263 -0.11262 -2.96049 D42 -0.92799 -0.00017 0.00000 -0.10227 -0.10239 -1.03037 D43 1.20063 -0.00033 0.00000 -0.11117 -0.11125 1.08938 D44 -0.32636 0.00040 0.00000 -0.08419 -0.08433 -0.41070 D45 1.81083 -0.00022 0.00000 -0.09876 -0.09841 1.71242 D46 -2.47187 0.00036 0.00000 -0.09408 -0.09326 -2.56514 D47 1.31345 0.00121 0.00000 -0.04757 -0.04920 1.26425 D48 -2.83254 0.00059 0.00000 -0.06214 -0.06328 -2.89582 D49 -0.83206 0.00117 0.00000 -0.05746 -0.05813 -0.89019 D50 -3.13621 -0.00080 0.00000 -0.06488 -0.06560 3.08138 D51 -0.99902 -0.00142 0.00000 -0.07946 -0.07968 -1.07870 D52 1.00146 -0.00084 0.00000 -0.07478 -0.07453 0.92694 D53 -0.32231 0.00125 0.00000 0.12531 0.12651 -0.19580 D54 -2.12779 0.00473 0.00000 0.11036 0.11030 -2.01750 D55 1.42932 0.00428 0.00000 0.15894 0.15833 1.58766 D56 1.68988 -0.00256 0.00000 0.05984 0.06114 1.75103 D57 -0.11560 0.00092 0.00000 0.04489 0.04492 -0.07068 D58 -2.84167 0.00047 0.00000 0.09348 0.09296 -2.74871 D59 -2.02468 -0.00264 0.00000 0.08086 0.08258 -1.94211 D60 2.45302 0.00084 0.00000 0.06590 0.06636 2.51938 D61 -0.27305 0.00039 0.00000 0.11449 0.11440 -0.15866 D62 2.12974 0.00039 0.00000 -0.05890 -0.06157 2.06817 D63 -1.02088 0.00105 0.00000 -0.04860 -0.05078 -1.07166 D64 0.11463 -0.00148 0.00000 -0.04065 -0.04031 0.07432 D65 -3.03600 -0.00082 0.00000 -0.03036 -0.02952 -3.06552 D66 -2.51367 -0.00010 0.00000 -0.04590 -0.04613 -2.55980 D67 0.61889 0.00056 0.00000 -0.03561 -0.03534 0.58355 D68 -1.78379 -0.00112 0.00000 -0.08096 -0.07840 -1.86219 D69 1.37989 -0.00138 0.00000 -0.09905 -0.09695 1.28294 D70 0.08129 -0.00002 0.00000 -0.03552 -0.03593 0.04536 D71 -3.03822 -0.00028 0.00000 -0.05361 -0.05447 -3.09269 D72 2.83390 -0.00024 0.00000 -0.08135 -0.08125 2.75265 D73 -0.28560 -0.00050 0.00000 -0.09945 -0.09980 -0.38540 D74 -0.35146 0.00058 0.00000 0.12466 0.12519 -0.22627 D75 1.69934 0.00126 0.00000 0.13695 0.13728 1.83662 D76 -2.53789 0.00193 0.00000 0.13097 0.13179 -2.40610 D77 -2.48054 0.00057 0.00000 0.14133 0.14150 -2.33904 D78 -0.42974 0.00125 0.00000 0.15362 0.15359 -0.27615 D79 1.61621 0.00193 0.00000 0.14765 0.14810 1.76431 D80 1.80564 -0.00133 0.00000 0.12590 0.12572 1.93136 D81 -2.42675 -0.00065 0.00000 0.13820 0.13781 -2.28894 D82 -0.38080 0.00003 0.00000 0.13222 0.13232 -0.24848 D83 -0.06529 0.00184 0.00000 0.02007 0.01911 -0.04618 D84 3.08345 0.00133 0.00000 0.01193 0.01058 3.09402 D85 -0.00858 -0.00082 0.00000 0.00950 0.01018 0.00160 D86 3.11578 -0.00063 0.00000 0.02349 0.02462 3.14041 Item Value Threshold Converged? Maximum Force 0.020124 0.000450 NO RMS Force 0.002701 0.000300 NO Maximum Displacement 0.448524 0.001800 NO RMS Displacement 0.097076 0.001200 NO Predicted change in Energy=-5.362916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437792 2.009923 0.547287 2 6 0 0.729830 1.401104 -0.684546 3 6 0 0.356867 1.192264 1.674924 4 6 0 0.533551 -0.179888 1.507970 5 6 0 -1.163914 0.380781 -0.795056 6 6 0 -1.380821 -0.284186 0.438547 7 6 0 1.454069 -0.711270 0.465863 8 6 0 1.692175 0.260022 -0.681578 9 6 0 -0.948305 -0.684939 -1.816512 10 6 0 -1.396799 -1.740244 0.153815 11 8 0 -1.133187 -1.945571 -1.217534 12 8 0 -1.582877 -2.747396 0.817604 13 8 0 -0.658404 -0.693680 -3.002124 14 1 0 0.116685 3.059748 0.591461 15 1 0 0.626612 1.969548 -1.622044 16 1 0 0.001031 1.598606 2.633145 17 1 0 0.291279 -0.879462 2.324718 18 1 0 -1.599009 1.337185 -1.098137 19 1 0 -1.896280 0.123816 1.309089 20 1 0 2.436714 -0.960496 0.954836 21 1 0 1.062698 -1.685462 0.064693 22 1 0 2.720354 0.709408 -0.578851 23 1 0 1.674662 -0.288191 -1.660680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404764 0.000000 3 C 1.395235 2.397877 0.000000 4 C 2.393189 2.710200 1.393517 0.000000 5 C 2.649802 2.153958 3.011989 2.915418 0.000000 6 C 2.929525 2.925131 2.593856 2.195305 1.418099 7 C 2.905915 2.511989 2.507812 1.488525 3.104243 8 C 2.479060 1.492710 2.864476 2.515959 2.860892 9 C 3.843318 2.906726 4.173426 3.674663 1.491851 10 C 4.193364 3.885031 3.740149 2.827489 2.335239 11 O 4.607440 3.867187 4.520240 3.650208 2.364602 12 O 5.175738 4.981477 4.474206 3.398230 3.544248 13 O 4.594501 3.418549 5.144155 4.693152 2.506223 14 H 1.098723 2.180651 2.172344 3.392492 3.277075 15 H 2.177907 1.101220 3.398077 3.798120 2.532602 16 H 2.170425 3.402533 1.099964 2.170861 3.820047 17 H 3.395479 3.801181 2.172230 1.102351 3.665895 18 H 2.703434 2.366143 3.396515 3.693387 1.093561 19 H 3.096068 3.535887 2.520334 2.456800 2.242725 20 H 3.603495 3.343379 3.078744 2.130103 4.222046 21 H 3.778793 3.193594 3.372290 2.151696 3.156949 22 H 2.858254 2.109929 3.301321 3.150837 3.904136 23 H 3.418523 2.167778 3.880024 3.369601 3.042095 6 7 8 9 10 6 C 0.000000 7 C 2.867010 0.000000 8 C 3.315742 1.522079 0.000000 9 C 2.330872 3.313809 3.025419 0.000000 10 C 1.483723 3.046901 3.773686 2.279694 0.000000 11 O 2.358840 3.324336 3.624163 1.407888 1.411470 12 O 2.500383 3.673223 4.692342 3.405139 1.220489 13 O 3.539461 4.060761 3.437979 1.220571 3.405947 14 H 3.667124 4.003117 3.455613 4.577687 5.051939 15 H 3.654468 3.497260 2.223146 3.092650 4.583713 16 H 3.204790 3.484818 3.954638 5.090704 4.387360 17 H 2.589964 2.199024 3.506957 4.327145 2.881556 18 H 2.244515 3.995441 3.487935 2.242424 3.328490 19 H 1.090874 3.554326 4.105887 3.364836 2.249191 20 H 3.911206 1.125523 2.172983 4.383453 3.993177 21 H 2.841501 1.123903 2.176710 2.929865 2.461721 22 H 4.340733 2.170998 1.126789 4.115224 4.846498 23 H 3.707122 2.179414 1.122268 2.657376 3.851588 11 12 13 14 15 11 O 0.000000 12 O 2.233143 0.000000 13 O 2.231011 4.434266 0.000000 14 H 5.466978 6.054962 5.253840 0.000000 15 H 4.311458 5.751807 3.263230 2.519556 0.000000 16 H 5.354938 4.969174 6.119288 2.513321 4.316895 17 H 3.963992 3.045164 5.414023 4.307208 4.879163 18 H 3.317790 4.511555 2.938421 2.960670 2.372288 19 H 3.353877 2.929784 4.559297 3.631351 4.285236 20 H 4.293455 4.401018 5.030753 4.655850 4.301388 21 H 2.556104 2.948499 3.653927 4.867179 4.048993 22 H 4.722987 5.693625 4.388270 3.697678 2.657059 23 H 3.290487 4.775054 2.721597 4.325289 2.489435 16 17 18 19 20 16 H 0.000000 17 H 2.514000 0.000000 18 H 4.068284 4.494735 0.000000 19 H 2.743705 2.612179 2.712079 0.000000 20 H 3.911301 2.546770 5.077509 4.480632 0.000000 21 H 4.302230 2.520404 4.192046 3.684773 1.790489 22 H 4.301431 4.105560 4.395527 5.022006 2.285000 23 H 4.979757 4.259900 3.698003 4.662715 2.806002 21 22 23 21 H 0.000000 22 H 2.982846 0.000000 23 H 2.302993 1.805278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359072 0.270145 -0.828947 2 6 0 -1.579979 1.219714 -0.147263 3 6 0 -2.157358 -1.076671 -0.525501 4 6 0 -1.173096 -1.402081 0.405749 5 6 0 0.249334 0.633449 -1.121658 6 6 0 0.370240 -0.776144 -1.024523 7 6 0 -0.868672 -0.494453 1.545593 8 6 0 -1.261704 0.953005 1.286526 9 6 0 1.324446 1.209229 -0.262454 10 6 0 1.568111 -1.056404 -0.195070 11 8 0 2.119691 0.165223 0.247237 12 8 0 2.150951 -2.066213 0.165732 13 8 0 1.642796 2.337924 0.075915 14 1 0 -2.977765 0.565080 -1.687682 15 1 0 -1.572524 2.270351 -0.477098 16 1 0 -2.643623 -1.861256 -1.123743 17 1 0 -0.847629 -2.447341 0.534903 18 1 0 -0.100637 1.192802 -1.993735 19 1 0 0.004415 -1.506075 -1.747973 20 1 0 -1.413299 -0.872785 2.455014 21 1 0 0.223555 -0.551651 1.804295 22 1 0 -2.194521 1.193580 1.871017 23 1 0 -0.458977 1.643089 1.659217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225272 0.8639059 0.6667423 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3132473708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998679 -0.038392 -0.009769 0.032716 Ang= -5.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.481282852081E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9990 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 -0.000029274 -0.002841855 -0.007361273 2 6 -0.000522611 0.001101328 0.007921866 3 6 0.001841173 0.001670591 0.000097409 4 6 -0.001763339 -0.001974996 0.000539299 5 6 0.000647863 -0.002953370 0.005119121 6 6 0.003094622 0.002860600 -0.006689782 7 6 0.000141747 -0.000035170 -0.001364840 8 6 -0.002068282 0.001248641 -0.000190249 9 6 0.000000560 0.001603718 0.000165120 10 6 0.001432925 -0.000903923 -0.000924463 11 8 0.001238573 0.000091151 0.001689421 12 8 0.000112988 0.000090186 0.000377171 13 8 -0.000399722 0.000401262 -0.000118697 14 1 0.000418896 0.000153309 0.000222068 15 1 0.001285701 -0.000668918 -0.000193701 16 1 0.000080722 -0.000035622 -0.000078969 17 1 -0.000582112 0.000273246 0.000386609 18 1 -0.000517858 -0.000180845 0.000949864 19 1 -0.001705997 -0.000356841 -0.000346664 20 1 0.000049323 0.001444620 0.000598457 21 1 -0.001235328 -0.000517301 -0.000127470 22 1 0.000325807 -0.000811313 -0.000594364 23 1 -0.001846377 0.000341500 -0.000075931 ------------------------------------------------------------------- Cartesian Forces: Max 0.007921866 RMS 0.001989340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006744650 RMS 0.001159661 Search for a saddle point. Step number 17 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09673 0.00027 0.00175 0.00422 0.00701 Eigenvalues --- 0.00866 0.01119 0.01386 0.01606 0.01806 Eigenvalues --- 0.01911 0.02169 0.02644 0.02799 0.02919 Eigenvalues --- 0.02987 0.03151 0.03534 0.03593 0.03628 Eigenvalues --- 0.03706 0.03845 0.04159 0.04378 0.05216 Eigenvalues --- 0.06122 0.06466 0.06544 0.06839 0.07599 Eigenvalues --- 0.08233 0.09463 0.09647 0.09922 0.10716 Eigenvalues --- 0.11243 0.12690 0.14924 0.14983 0.18876 Eigenvalues --- 0.24477 0.24669 0.25384 0.27190 0.28888 Eigenvalues --- 0.30341 0.31632 0.32315 0.33076 0.33219 Eigenvalues --- 0.33252 0.33741 0.34001 0.34871 0.35387 Eigenvalues --- 0.36826 0.37260 0.38756 0.43035 0.50656 Eigenvalues --- 0.70052 1.20126 1.21165 Eigenvectors required to have negative eigenvalues: R9 R4 R12 D58 D60 1 0.59717 0.55955 -0.18889 -0.13983 0.13238 R7 R1 D5 D33 D72 1 -0.12227 -0.11938 0.11462 -0.11229 0.10404 RFO step: Lambda0=1.513752072D-07 Lambda=-3.65186609D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06897525 RMS(Int)= 0.00304466 Iteration 2 RMS(Cart)= 0.00369400 RMS(Int)= 0.00054990 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00054983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65462 -0.00643 0.00000 -0.07208 -0.07223 2.58239 R2 2.63661 0.00057 0.00000 0.01388 0.01416 2.65077 R3 2.07629 0.00003 0.00000 0.00227 0.00227 2.07856 R4 4.07039 -0.00151 0.00000 0.04539 0.04549 4.11588 R5 2.82081 -0.00311 0.00000 0.00887 0.00864 2.82946 R6 2.08100 -0.00030 0.00000 0.00320 0.00320 2.08420 R7 2.63337 0.00082 0.00000 0.01386 0.01428 2.64764 R8 2.07863 -0.00011 0.00000 -0.00267 -0.00267 2.07597 R9 4.14852 -0.00217 0.00000 -0.03438 -0.03455 4.11398 R10 2.81290 -0.00103 0.00000 -0.00164 -0.00152 2.81138 R11 2.08314 0.00024 0.00000 0.00025 0.00025 2.08339 R12 2.67982 -0.00674 0.00000 -0.02681 -0.02674 2.65308 R13 2.81919 -0.00146 0.00000 0.00135 0.00120 2.82039 R14 2.06653 -0.00022 0.00000 0.00007 0.00007 2.06660 R15 2.80383 0.00016 0.00000 0.00476 0.00501 2.80884 R16 2.06145 0.00040 0.00000 0.00146 0.00146 2.06291 R17 2.87631 -0.00114 0.00000 0.00084 0.00064 2.87695 R18 2.12693 -0.00002 0.00000 0.00048 0.00048 2.12741 R19 2.12387 0.00092 0.00000 0.00094 0.00094 2.12480 R20 2.12932 -0.00008 0.00000 -0.00160 -0.00160 2.12773 R21 2.12078 -0.00007 0.00000 0.00158 0.00158 2.12236 R22 2.66052 0.00048 0.00000 0.00590 0.00562 2.66615 R23 2.30655 0.00002 0.00000 -0.00086 -0.00086 2.30569 R24 2.66729 -0.00113 0.00000 0.00027 0.00025 2.66754 R25 2.30639 0.00011 0.00000 -0.00064 -0.00064 2.30575 A1 2.05645 0.00069 0.00000 0.00881 0.00783 2.06427 A2 2.10612 -0.00012 0.00000 0.00744 0.00772 2.11385 A3 2.10658 -0.00053 0.00000 -0.01147 -0.01123 2.09534 A4 1.63836 0.00180 0.00000 0.02155 0.02236 1.66072 A5 2.05284 0.00140 0.00000 0.03377 0.03342 2.08626 A6 2.09824 -0.00038 0.00000 0.01939 0.01910 2.11734 A7 1.77706 -0.00297 0.00000 -0.07180 -0.07207 1.70499 A8 1.68951 0.00083 0.00000 0.03113 0.02911 1.71862 A9 2.04510 -0.00089 0.00000 -0.04428 -0.04384 2.00126 A10 2.06334 -0.00088 0.00000 -0.00636 -0.00670 2.05664 A11 2.10172 0.00038 0.00000 0.00207 0.00208 2.10380 A12 2.10498 0.00042 0.00000 0.00793 0.00800 2.11298 A13 1.56538 0.00188 0.00000 0.03370 0.03400 1.59938 A14 2.11040 -0.00072 0.00000 -0.00358 -0.00391 2.10649 A15 2.10396 0.00040 0.00000 -0.01213 -0.01217 2.09179 A16 1.75307 -0.00305 0.00000 -0.01438 -0.01490 1.73817 A17 1.71038 0.00052 0.00000 -0.00406 -0.00370 1.70668 A18 2.01315 0.00052 0.00000 0.00957 0.00980 2.02295 A19 1.88806 0.00084 0.00000 -0.00052 -0.00098 1.88708 A20 1.81982 -0.00208 0.00000 -0.04637 -0.04569 1.77413 A21 1.52051 0.00089 0.00000 0.01980 0.01986 1.54037 A22 1.85745 0.00087 0.00000 0.00767 0.00655 1.86400 A23 2.20227 -0.00105 0.00000 -0.00062 -0.00018 2.20209 A24 2.08576 0.00021 0.00000 0.00506 0.00539 2.09115 A25 1.84222 0.00055 0.00000 0.00876 0.00817 1.85039 A26 1.72086 -0.00231 0.00000 -0.04952 -0.04916 1.67170 A27 1.57633 0.00109 0.00000 0.02138 0.02191 1.59824 A28 1.87013 0.00119 0.00000 0.00743 0.00684 1.87697 A29 2.20321 -0.00115 0.00000 -0.01543 -0.01526 2.18795 A30 2.11191 0.00014 0.00000 0.01483 0.01520 2.12712 A31 1.97873 -0.00012 0.00000 -0.00351 -0.00543 1.97330 A32 1.89105 0.00024 0.00000 -0.01346 -0.01302 1.87803 A33 1.92195 -0.00097 0.00000 0.00574 0.00647 1.92842 A34 1.90947 -0.00042 0.00000 0.00243 0.00289 1.91236 A35 1.91614 0.00070 0.00000 -0.00154 -0.00094 1.91520 A36 1.84124 0.00062 0.00000 0.01126 0.01099 1.85223 A37 1.96976 0.00029 0.00000 0.01195 0.00973 1.97949 A38 1.85833 0.00034 0.00000 0.00752 0.00822 1.86655 A39 1.94080 -0.00085 0.00000 -0.02279 -0.02219 1.91862 A40 1.90553 -0.00045 0.00000 -0.00001 0.00018 1.90571 A41 1.92147 0.00044 0.00000 0.00029 0.00128 1.92276 A42 1.86356 0.00022 0.00000 0.00322 0.00292 1.86648 A43 1.90643 -0.00040 0.00000 -0.00590 -0.00760 1.89883 A44 2.35255 -0.00025 0.00000 -0.00167 -0.00089 2.35165 A45 2.02421 0.00065 0.00000 0.00759 0.00837 2.03258 A46 1.90413 -0.00088 0.00000 -0.00862 -0.00977 1.89436 A47 2.35617 0.00005 0.00000 -0.00278 -0.00233 2.35384 A48 2.02288 0.00084 0.00000 0.01133 0.01179 2.03468 A49 1.88349 -0.00072 0.00000 0.00462 0.00233 1.88582 D1 1.20131 -0.00152 0.00000 -0.03290 -0.03301 1.16830 D2 -0.63984 0.00058 0.00000 0.03022 0.03039 -0.60945 D3 2.94983 0.00047 0.00000 0.01991 0.01924 2.96908 D4 -1.76225 -0.00170 0.00000 -0.06170 -0.06170 -1.82395 D5 2.67979 0.00041 0.00000 0.00142 0.00170 2.68148 D6 -0.01373 0.00029 0.00000 -0.00889 -0.00945 -0.02318 D7 -0.03004 -0.00052 0.00000 0.01482 0.01502 -0.01501 D8 -2.99917 -0.00001 0.00000 -0.00965 -0.00928 -3.00846 D9 2.93348 -0.00030 0.00000 0.04565 0.04540 2.97888 D10 -0.03566 0.00021 0.00000 0.02117 0.02110 -0.01457 D11 -0.86834 -0.00017 0.00000 -0.02289 -0.02281 -0.89116 D12 -2.84039 -0.00053 0.00000 -0.00981 -0.00918 -2.84956 D13 1.35299 -0.00080 0.00000 -0.01623 -0.01562 1.33737 D14 1.21324 0.00121 0.00000 0.00423 0.00344 1.21668 D15 -0.75880 0.00084 0.00000 0.01731 0.01708 -0.74173 D16 -2.84861 0.00057 0.00000 0.01089 0.01064 -2.83798 D17 -2.98145 -0.00023 0.00000 -0.05121 -0.05216 -3.03361 D18 1.32969 -0.00060 0.00000 -0.03813 -0.03852 1.29117 D19 -0.76013 -0.00087 0.00000 -0.04455 -0.04496 -0.80508 D20 0.75053 -0.00024 0.00000 -0.09327 -0.09397 0.65657 D21 -1.33976 -0.00008 0.00000 -0.10514 -0.10547 -1.44524 D22 2.91981 -0.00010 0.00000 -0.10150 -0.10213 2.81768 D23 -1.00869 -0.00108 0.00000 -0.08797 -0.08717 -1.09587 D24 -3.09899 -0.00092 0.00000 -0.09983 -0.09868 3.08551 D25 1.16058 -0.00094 0.00000 -0.09620 -0.09533 1.06525 D26 -2.82540 -0.00002 0.00000 -0.06754 -0.06876 -2.89416 D27 1.36749 0.00014 0.00000 -0.07940 -0.08026 1.28723 D28 -0.65612 0.00012 0.00000 -0.07577 -0.07692 -0.73304 D29 -1.20797 0.00200 0.00000 -0.00007 0.00035 -1.20762 D30 0.57240 -0.00050 0.00000 0.00323 0.00315 0.57555 D31 -2.93779 0.00024 0.00000 -0.01438 -0.01416 -2.95194 D32 1.76083 0.00150 0.00000 0.02384 0.02417 1.78500 D33 -2.74198 -0.00101 0.00000 0.02714 0.02697 -2.71501 D34 0.03102 -0.00027 0.00000 0.00954 0.00966 0.04068 D35 1.21381 -0.00169 0.00000 -0.04441 -0.04412 1.16969 D36 -3.13926 -0.00109 0.00000 -0.05166 -0.05199 3.09194 D37 -1.01951 -0.00098 0.00000 -0.03763 -0.03792 -1.05743 D38 -0.90555 -0.00102 0.00000 -0.04640 -0.04559 -0.95114 D39 1.02457 -0.00043 0.00000 -0.05364 -0.05346 0.97111 D40 -3.13887 -0.00032 0.00000 -0.03961 -0.03939 3.10493 D41 -2.96049 -0.00093 0.00000 -0.05161 -0.05110 -3.01159 D42 -1.03037 -0.00034 0.00000 -0.05885 -0.05897 -1.08934 D43 1.08938 -0.00022 0.00000 -0.04483 -0.04490 1.04448 D44 -0.41070 0.00053 0.00000 -0.06689 -0.06683 -0.47752 D45 1.71242 0.00009 0.00000 -0.07569 -0.07579 1.63663 D46 -2.56514 0.00045 0.00000 -0.06670 -0.06655 -2.63169 D47 1.26425 0.00071 0.00000 -0.03655 -0.03658 1.22768 D48 -2.89582 0.00027 0.00000 -0.04535 -0.04554 -2.94136 D49 -0.89019 0.00062 0.00000 -0.03636 -0.03630 -0.92649 D50 3.08138 -0.00017 0.00000 -0.04595 -0.04590 3.03548 D51 -1.07870 -0.00061 0.00000 -0.05475 -0.05486 -1.13355 D52 0.92694 -0.00025 0.00000 -0.04576 -0.04562 0.88131 D53 -0.19580 0.00015 0.00000 0.02911 0.02905 -0.16674 D54 -2.01750 0.00207 0.00000 0.07789 0.07791 -1.93958 D55 1.58766 0.00152 0.00000 0.05752 0.05747 1.64513 D56 1.75103 -0.00145 0.00000 -0.02053 -0.02045 1.73057 D57 -0.07068 0.00047 0.00000 0.02824 0.02841 -0.04227 D58 -2.74871 -0.00008 0.00000 0.00787 0.00797 -2.74074 D59 -1.94211 -0.00121 0.00000 0.00363 0.00359 -1.93851 D60 2.51938 0.00071 0.00000 0.05240 0.05246 2.57183 D61 -0.15866 0.00016 0.00000 0.03203 0.03202 -0.12664 D62 2.06817 -0.00038 0.00000 -0.10641 -0.10659 1.96158 D63 -1.07166 0.00005 0.00000 -0.12605 -0.12631 -1.19797 D64 0.07432 -0.00076 0.00000 -0.08868 -0.08850 -0.01418 D65 -3.06552 -0.00034 0.00000 -0.10832 -0.10821 3.10946 D66 -2.55980 -0.00048 0.00000 -0.10867 -0.10856 -2.66836 D67 0.58355 -0.00006 0.00000 -0.12832 -0.12828 0.45528 D68 -1.86219 -0.00011 0.00000 0.04739 0.04787 -1.81432 D69 1.28294 -0.00022 0.00000 0.07238 0.07268 1.35562 D70 0.04536 -0.00008 0.00000 0.04003 0.03992 0.08528 D71 -3.09269 -0.00019 0.00000 0.06502 0.06472 -3.02797 D72 2.75265 0.00000 0.00000 0.04955 0.04983 2.80249 D73 -0.38540 -0.00011 0.00000 0.07454 0.07464 -0.31076 D74 -0.22627 0.00047 0.00000 0.11457 0.11439 -0.11187 D75 1.83662 0.00078 0.00000 0.13138 0.13099 1.96761 D76 -2.40610 0.00104 0.00000 0.13543 0.13538 -2.27073 D77 -2.33904 0.00054 0.00000 0.13241 0.13256 -2.20648 D78 -0.27615 0.00085 0.00000 0.14922 0.14915 -0.12700 D79 1.76431 0.00111 0.00000 0.15328 0.15354 1.91785 D80 1.93136 -0.00036 0.00000 0.11838 0.11822 2.04957 D81 -2.28894 -0.00005 0.00000 0.13518 0.13481 -2.15413 D82 -0.24848 0.00021 0.00000 0.13924 0.13920 -0.10928 D83 -0.04618 0.00078 0.00000 0.11415 0.11390 0.06772 D84 3.09402 0.00044 0.00000 0.12965 0.12954 -3.05963 D85 0.00160 -0.00037 0.00000 -0.09548 -0.09533 -0.09373 D86 3.14041 -0.00029 0.00000 -0.11515 -0.11501 3.02540 Item Value Threshold Converged? Maximum Force 0.006745 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.403903 0.001800 NO RMS Displacement 0.068803 0.001200 NO Predicted change in Energy=-2.734494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466241 2.023466 0.542116 2 6 0 0.731230 1.421408 -0.655690 3 6 0 0.348695 1.213478 1.681303 4 6 0 0.492551 -0.170548 1.517656 5 6 0 -1.180981 0.386316 -0.781607 6 6 0 -1.386509 -0.299755 0.425927 7 6 0 1.415242 -0.721763 0.489011 8 6 0 1.615640 0.213880 -0.695120 9 6 0 -0.896962 -0.646061 -1.821340 10 6 0 -1.291715 -1.754570 0.136381 11 8 0 -0.919451 -1.919875 -1.215180 12 8 0 -1.482423 -2.774262 0.778744 13 8 0 -0.678041 -0.618863 -3.021348 14 1 0 0.210065 3.091736 0.596946 15 1 0 0.675223 1.982027 -1.603839 16 1 0 0.014494 1.639567 2.637116 17 1 0 0.231706 -0.850990 2.344955 18 1 0 -1.638614 1.336801 -1.069888 19 1 0 -1.945128 0.082342 1.282452 20 1 0 2.405417 -0.915277 0.988494 21 1 0 1.048224 -1.720575 0.125772 22 1 0 2.678492 0.585488 -0.697438 23 1 0 1.461326 -0.342350 -1.658529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366540 0.000000 3 C 1.402728 2.377205 0.000000 4 C 2.401264 2.704574 1.401073 0.000000 5 C 2.673172 2.178032 3.014968 2.897830 0.000000 6 C 2.973809 2.935491 2.622360 2.177023 1.403949 7 C 2.905117 2.524162 2.510825 1.487719 3.095592 8 C 2.475171 1.497284 2.872583 2.511074 2.803267 9 C 3.817149 2.878224 4.156688 3.647705 1.492486 10 C 4.186716 3.847923 3.726532 2.756928 2.332028 11 O 4.534112 3.768547 4.451484 3.538684 2.361123 12 O 5.183771 4.955956 4.479920 3.350498 3.537629 13 O 4.581436 3.427110 5.150396 4.708909 2.505947 14 H 1.099924 2.151907 2.173223 3.401471 3.339868 15 H 2.156505 1.102913 3.389608 3.796140 2.582219 16 H 2.177264 3.376962 1.098553 2.181340 3.832423 17 H 3.401137 3.796996 2.171669 1.102481 3.647190 18 H 2.738700 2.407255 3.396124 3.675506 1.093597 19 H 3.182886 3.565443 2.588470 2.462022 2.221860 20 H 3.549066 3.311546 3.040015 2.119833 4.205907 21 H 3.811809 3.253187 3.393772 2.156083 3.198700 22 H 2.915189 2.119513 3.388323 3.202587 3.865525 23 H 3.380846 2.156286 3.848770 3.325085 2.877800 6 7 8 9 10 6 C 0.000000 7 C 2.834057 0.000000 8 C 3.245530 1.522417 0.000000 9 C 2.325896 3.269517 2.884621 0.000000 10 C 1.486375 2.918674 3.608172 2.284140 0.000000 11 O 2.352906 3.128983 3.354110 1.410864 1.411603 12 O 2.501373 3.562746 4.549644 3.410637 1.220153 13 O 3.533760 4.088403 3.371315 1.220116 3.411404 14 H 3.752400 4.000860 3.453568 4.587455 5.094521 15 H 3.684727 3.498304 2.199203 3.070166 4.567205 16 H 3.257781 3.486019 3.962329 5.092414 4.413618 17 H 2.570048 2.204991 3.505892 4.321331 2.831089 18 H 2.231442 3.999236 3.462885 2.246435 3.336465 19 H 1.091645 3.545169 4.075189 3.356002 2.261564 20 H 3.882531 1.125778 2.175615 4.344347 3.885781 21 H 2.834915 1.124398 2.176681 2.954586 2.340210 22 H 4.309273 2.170798 1.125945 3.945090 4.683339 23 H 3.529438 2.181286 1.123103 2.383332 3.577052 11 12 13 14 15 11 O 0.000000 12 O 2.241127 0.000000 13 O 2.239007 4.442238 0.000000 14 H 5.447554 6.107987 5.258262 0.000000 15 H 4.233069 5.740594 3.256575 2.508243 0.000000 16 H 5.327482 5.017589 6.131747 2.511839 4.305757 17 H 3.891303 3.015001 5.447818 4.312898 4.880129 18 H 3.338299 4.510285 2.924981 3.045611 2.460744 19 H 3.361406 2.937346 4.540913 3.764469 4.336556 20 H 4.113410 4.314524 5.066991 4.585743 4.255365 21 H 2.389481 2.817943 3.754747 4.907428 4.103650 22 H 4.414758 5.547995 4.256446 3.748312 2.604797 23 H 2.890198 4.529918 2.551593 4.294854 2.454317 16 17 18 19 20 16 H 0.000000 17 H 2.517024 0.000000 18 H 4.070174 4.466058 0.000000 19 H 2.846083 2.595886 2.683491 0.000000 20 H 3.868035 2.563033 5.065864 4.473131 0.000000 21 H 4.320416 2.519454 4.242198 3.680839 1.798545 22 H 4.396272 4.160094 4.397794 5.054798 2.273594 23 H 4.947109 4.218834 3.574307 4.520361 2.868150 21 22 23 21 H 0.000000 22 H 2.941662 0.000000 23 H 2.292137 1.807227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389157 0.366167 -0.720959 2 6 0 -1.564861 1.237708 -0.066449 3 6 0 -2.203516 -1.008389 -0.511723 4 6 0 -1.168353 -1.405861 0.344698 5 6 0 0.235729 0.648230 -1.140791 6 6 0 0.344077 -0.750089 -1.077254 7 6 0 -0.787541 -0.569719 1.514808 8 6 0 -1.090529 0.908819 1.315108 9 6 0 1.306501 1.204211 -0.262241 10 6 0 1.510545 -1.070274 -0.213458 11 8 0 2.017615 0.134045 0.320509 12 8 0 2.100944 -2.093744 0.091024 13 8 0 1.682754 2.328299 0.026797 14 1 0 -3.084259 0.716122 -1.498260 15 1 0 -1.556080 2.312832 -0.312314 16 1 0 -2.758206 -1.744022 -1.110039 17 1 0 -0.875273 -2.467458 0.395489 18 1 0 -0.123552 1.229631 -1.994515 19 1 0 -0.021701 -1.447095 -1.833613 20 1 0 -1.356074 -0.953961 2.407279 21 1 0 0.302149 -0.704604 1.756986 22 1 0 -1.907823 1.218296 2.025042 23 1 0 -0.187046 1.526636 1.566865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256715 0.8879560 0.6789272 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4488491659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.014018 -0.013031 0.009214 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.480705129243E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9990 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 -0.006439505 0.010891906 0.024079347 2 6 0.014367379 -0.013672597 -0.025266839 3 6 0.003681107 -0.011043702 -0.001758619 4 6 -0.000352674 0.011960930 0.007055058 5 6 -0.005367181 -0.001432858 -0.004285987 6 6 -0.002060989 0.001376041 -0.000298108 7 6 0.000670681 0.002257335 -0.000947116 8 6 -0.001692382 0.001644855 0.000348749 9 6 -0.001128268 0.001129779 0.002805582 10 6 -0.001002163 0.001231473 -0.001457479 11 8 -0.003193839 -0.001773872 -0.001773781 12 8 0.001654855 0.000183259 -0.000748750 13 8 0.000329350 -0.000962795 0.000276481 14 1 -0.001251574 0.000373512 0.000638423 15 1 -0.001292579 0.000284402 -0.000065183 16 1 -0.000881418 -0.000548751 -0.000256838 17 1 -0.000050971 -0.000218708 -0.000128379 18 1 0.001612875 0.000452724 0.000780453 19 1 -0.000486593 -0.001664556 0.000895738 20 1 0.000128482 0.000612020 -0.000213875 21 1 0.001505521 -0.000371523 0.000711871 22 1 -0.000140663 -0.000379736 -0.000516722 23 1 0.001390552 -0.000329141 0.000125973 ------------------------------------------------------------------- Cartesian Forces: Max 0.025266839 RMS 0.005678588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024568660 RMS 0.002577269 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09686 -0.00670 0.00242 0.00652 0.00738 Eigenvalues --- 0.00878 0.01129 0.01386 0.01629 0.01805 Eigenvalues --- 0.01908 0.02218 0.02644 0.02808 0.02977 Eigenvalues --- 0.03012 0.03212 0.03529 0.03593 0.03626 Eigenvalues --- 0.03723 0.03849 0.04178 0.04412 0.05312 Eigenvalues --- 0.06126 0.06465 0.06547 0.06854 0.07616 Eigenvalues --- 0.08340 0.09478 0.09702 0.09953 0.10727 Eigenvalues --- 0.11525 0.12833 0.14949 0.15008 0.19498 Eigenvalues --- 0.24563 0.24870 0.25516 0.27538 0.29288 Eigenvalues --- 0.30380 0.32032 0.32347 0.33078 0.33235 Eigenvalues --- 0.33256 0.33806 0.34094 0.34940 0.35404 Eigenvalues --- 0.36864 0.37301 0.39105 0.43276 0.50663 Eigenvalues --- 0.70133 1.20150 1.21168 Eigenvectors required to have negative eigenvalues: R9 R4 R12 D58 D60 1 -0.59458 -0.56215 0.18864 0.13745 -0.13548 R7 R1 D5 D73 D72 1 0.12250 0.12187 -0.11559 -0.11106 -0.11046 RFO step: Lambda0=1.630903126D-04 Lambda=-1.05972543D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08272364 RMS(Int)= 0.00327729 Iteration 2 RMS(Cart)= 0.00426475 RMS(Int)= 0.00089417 Iteration 3 RMS(Cart)= 0.00000950 RMS(Int)= 0.00089414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58239 0.02457 0.00000 0.14098 0.14061 2.72300 R2 2.65077 -0.00171 0.00000 -0.01976 -0.01958 2.63119 R3 2.07856 0.00069 0.00000 -0.00352 -0.00352 2.07504 R4 4.11588 0.00456 0.00000 -0.04496 -0.04434 4.07154 R5 2.82946 -0.00274 0.00000 -0.04686 -0.04631 2.78315 R6 2.08420 0.00027 0.00000 -0.00445 -0.00445 2.07975 R7 2.64764 -0.01002 0.00000 -0.06161 -0.06108 2.58656 R8 2.07597 -0.00017 0.00000 0.00413 0.00413 2.08010 R9 4.11398 0.00613 0.00000 -0.02277 -0.02375 4.09023 R10 2.81138 0.00333 0.00000 0.02426 0.02402 2.83540 R11 2.08339 0.00005 0.00000 0.00234 0.00234 2.08573 R12 2.65308 0.00302 0.00000 0.02821 0.02782 2.68090 R13 2.82039 -0.00102 0.00000 -0.01608 -0.01615 2.80424 R14 2.06660 -0.00049 0.00000 -0.00480 -0.00480 2.06180 R15 2.80884 0.00078 0.00000 0.00706 0.00719 2.81603 R16 2.06291 0.00037 0.00000 0.00176 0.00176 2.06467 R17 2.87695 0.00068 0.00000 0.00297 0.00336 2.88031 R18 2.12741 -0.00009 0.00000 0.00045 0.00045 2.12786 R19 2.12480 -0.00039 0.00000 -0.00210 -0.00210 2.12270 R20 2.12773 -0.00026 0.00000 0.00057 0.00057 2.12830 R21 2.12236 -0.00014 0.00000 0.00426 0.00426 2.12661 R22 2.66615 -0.00130 0.00000 -0.00527 -0.00543 2.66072 R23 2.30569 -0.00023 0.00000 0.00160 0.00160 2.30729 R24 2.66754 -0.00107 0.00000 -0.00530 -0.00530 2.66225 R25 2.30575 -0.00081 0.00000 0.00038 0.00038 2.30613 A1 2.06427 -0.00336 0.00000 -0.00920 -0.01048 2.05379 A2 2.11385 0.00244 0.00000 -0.00864 -0.00807 2.10578 A3 2.09534 0.00087 0.00000 0.01701 0.01777 2.11312 A4 1.66072 -0.00405 0.00000 -0.05858 -0.05896 1.60176 A5 2.08626 -0.00217 0.00000 0.00468 0.00448 2.09073 A6 2.11734 0.00128 0.00000 -0.04471 -0.04619 2.07114 A7 1.70499 0.00457 0.00000 0.05080 0.05029 1.75528 A8 1.71862 -0.00082 0.00000 -0.02457 -0.02718 1.69144 A9 2.00126 0.00110 0.00000 0.05470 0.05552 2.05678 A10 2.05664 0.00299 0.00000 0.00812 0.00768 2.06432 A11 2.10380 -0.00101 0.00000 -0.00376 -0.00360 2.10020 A12 2.11298 -0.00198 0.00000 -0.00662 -0.00643 2.10655 A13 1.59938 -0.00011 0.00000 -0.01332 -0.01307 1.58630 A14 2.10649 0.00089 0.00000 -0.00828 -0.00852 2.09797 A15 2.09179 -0.00129 0.00000 0.01309 0.01280 2.10459 A16 1.73817 0.00083 0.00000 0.03214 0.03040 1.76857 A17 1.70668 0.00001 0.00000 0.00720 0.00838 1.71506 A18 2.02295 0.00012 0.00000 -0.01401 -0.01360 2.00936 A19 1.88708 -0.00038 0.00000 -0.01491 -0.01658 1.87051 A20 1.77413 0.00075 0.00000 -0.02411 -0.02402 1.75010 A21 1.54037 -0.00013 0.00000 0.01080 0.01220 1.55258 A22 1.86400 -0.00022 0.00000 0.00009 0.00037 1.86437 A23 2.20209 0.00047 0.00000 0.01043 0.01012 2.21221 A24 2.09115 -0.00035 0.00000 0.00312 0.00272 2.09387 A25 1.85039 0.00018 0.00000 0.03018 0.02710 1.87748 A26 1.67170 0.00360 0.00000 0.03143 0.03361 1.70530 A27 1.59824 -0.00273 0.00000 -0.01866 -0.01843 1.57981 A28 1.87697 -0.00232 0.00000 -0.01709 -0.01772 1.85925 A29 2.18795 0.00271 0.00000 0.04555 0.04537 2.23332 A30 2.12712 -0.00067 0.00000 -0.04843 -0.04825 2.07887 A31 1.97330 0.00311 0.00000 0.01962 0.01677 1.99007 A32 1.87803 -0.00152 0.00000 -0.01477 -0.01365 1.86437 A33 1.92842 -0.00002 0.00000 -0.00698 -0.00642 1.92200 A34 1.91236 -0.00012 0.00000 -0.01043 -0.00901 1.90334 A35 1.91520 -0.00180 0.00000 0.00350 0.00387 1.91906 A36 1.85223 0.00019 0.00000 0.00788 0.00741 1.85964 A37 1.97949 -0.00188 0.00000 -0.00501 -0.00699 1.97250 A38 1.86655 0.00085 0.00000 0.01426 0.01453 1.88108 A39 1.91862 0.00102 0.00000 0.01137 0.01223 1.93084 A40 1.90571 0.00029 0.00000 0.00797 0.00933 1.91504 A41 1.92276 0.00055 0.00000 -0.01089 -0.01106 1.91170 A42 1.86648 -0.00078 0.00000 -0.01783 -0.01817 1.84830 A43 1.89883 0.00172 0.00000 0.01403 0.01374 1.91257 A44 2.35165 0.00027 0.00000 0.00275 0.00289 2.35454 A45 2.03258 -0.00200 0.00000 -0.01678 -0.01663 2.01594 A46 1.89436 0.00216 0.00000 0.01555 0.01554 1.90990 A47 2.35384 -0.00005 0.00000 0.00019 0.00014 2.35399 A48 2.03468 -0.00211 0.00000 -0.01544 -0.01545 2.01922 A49 1.88582 -0.00125 0.00000 -0.00882 -0.00904 1.87678 D1 1.16830 0.00210 0.00000 0.04073 0.04054 1.20885 D2 -0.60945 -0.00036 0.00000 0.01540 0.01623 -0.59322 D3 2.96908 -0.00119 0.00000 -0.03695 -0.03465 2.93442 D4 -1.82395 0.00243 0.00000 0.04556 0.04475 -1.77920 D5 2.68148 -0.00003 0.00000 0.02023 0.02044 2.70192 D6 -0.02318 -0.00087 0.00000 -0.03212 -0.03045 -0.05362 D7 -0.01501 -0.00017 0.00000 0.01365 0.01382 -0.00119 D8 -3.00846 0.00003 0.00000 0.03125 0.03108 -2.97738 D9 2.97888 -0.00034 0.00000 0.00664 0.00730 2.98617 D10 -0.01457 -0.00015 0.00000 0.02423 0.02455 0.00999 D11 -0.89116 0.00038 0.00000 -0.08844 -0.08647 -0.97763 D12 -2.84956 0.00043 0.00000 -0.07267 -0.07123 -2.92079 D13 1.33737 0.00075 0.00000 -0.07622 -0.07454 1.26283 D14 1.21668 -0.00185 0.00000 -0.08657 -0.08667 1.13001 D15 -0.74173 -0.00180 0.00000 -0.07080 -0.07143 -0.81315 D16 -2.83798 -0.00148 0.00000 -0.07435 -0.07474 -2.91272 D17 -3.03361 0.00018 0.00000 -0.02357 -0.02373 -3.05734 D18 1.29117 0.00022 0.00000 -0.00781 -0.00849 1.28268 D19 -0.80508 0.00055 0.00000 -0.01136 -0.01180 -0.81688 D20 0.65657 -0.00147 0.00000 -0.10496 -0.10410 0.55247 D21 -1.44524 -0.00126 0.00000 -0.12157 -0.12144 -1.56667 D22 2.81768 -0.00133 0.00000 -0.11418 -0.11437 2.70331 D23 -1.09587 0.00107 0.00000 -0.06781 -0.06608 -1.16195 D24 3.08551 0.00127 0.00000 -0.08442 -0.08341 3.00210 D25 1.06525 0.00120 0.00000 -0.07703 -0.07635 0.98890 D26 -2.89416 -0.00057 0.00000 -0.07905 -0.07790 -2.97205 D27 1.28723 -0.00037 0.00000 -0.09565 -0.09523 1.19199 D28 -0.73304 -0.00044 0.00000 -0.08826 -0.08817 -0.82121 D29 -1.20762 -0.00088 0.00000 -0.00678 -0.00599 -1.21361 D30 0.57555 0.00017 0.00000 0.02147 0.02030 0.59585 D31 -2.95194 -0.00065 0.00000 -0.00899 -0.00957 -2.96152 D32 1.78500 -0.00098 0.00000 -0.02420 -0.02305 1.76195 D33 -2.71501 0.00007 0.00000 0.00404 0.00323 -2.71177 D34 0.04068 -0.00076 0.00000 -0.02642 -0.02664 0.01404 D35 1.16969 0.00274 0.00000 -0.05050 -0.05075 1.11894 D36 3.09194 0.00155 0.00000 -0.05144 -0.05107 3.04087 D37 -1.05743 0.00085 0.00000 -0.09987 -0.09951 -1.15694 D38 -0.95114 0.00174 0.00000 -0.04356 -0.04320 -0.99434 D39 0.97111 0.00055 0.00000 -0.04450 -0.04351 0.92759 D40 3.10493 -0.00015 0.00000 -0.09293 -0.09196 3.01297 D41 -3.01159 0.00141 0.00000 -0.03873 -0.03914 -3.05074 D42 -1.08934 0.00022 0.00000 -0.03966 -0.03946 -1.12880 D43 1.04448 -0.00049 0.00000 -0.08809 -0.08790 0.95657 D44 -0.47752 -0.00201 0.00000 -0.10943 -0.10978 -0.58730 D45 1.63663 -0.00126 0.00000 -0.12038 -0.12013 1.51650 D46 -2.63169 -0.00191 0.00000 -0.12302 -0.12227 -2.75396 D47 1.22768 -0.00140 0.00000 -0.10737 -0.10881 1.11886 D48 -2.94136 -0.00065 0.00000 -0.11832 -0.11916 -3.06052 D49 -0.92649 -0.00130 0.00000 -0.12096 -0.12130 -1.04779 D50 3.03548 -0.00091 0.00000 -0.08580 -0.08700 2.94848 D51 -1.13355 -0.00016 0.00000 -0.09675 -0.09735 -1.23090 D52 0.88131 -0.00080 0.00000 -0.09939 -0.09950 0.78182 D53 -0.16674 0.00271 0.00000 0.10708 0.10824 -0.05850 D54 -1.93958 -0.00051 0.00000 0.06686 0.06720 -1.87238 D55 1.64513 0.00054 0.00000 0.12819 0.12920 1.77433 D56 1.73057 0.00331 0.00000 0.07332 0.07431 1.80488 D57 -0.04227 0.00008 0.00000 0.03309 0.03327 -0.00900 D58 -2.74074 0.00114 0.00000 0.09442 0.09527 -2.64547 D59 -1.93851 0.00297 0.00000 0.09980 0.10074 -1.83777 D60 2.57183 -0.00026 0.00000 0.05957 0.05970 2.63154 D61 -0.12664 0.00080 0.00000 0.12090 0.12170 -0.00494 D62 1.96158 0.00040 0.00000 -0.03946 -0.04084 1.92074 D63 -1.19797 -0.00012 0.00000 -0.03999 -0.04114 -1.23911 D64 -0.01418 0.00058 0.00000 -0.01300 -0.01301 -0.02719 D65 3.10946 0.00006 0.00000 -0.01354 -0.01331 3.09614 D66 -2.66836 0.00061 0.00000 -0.04019 -0.04004 -2.70840 D67 0.45528 0.00008 0.00000 -0.04072 -0.04034 0.41493 D68 -1.81432 -0.00164 0.00000 -0.08226 -0.08010 -1.89442 D69 1.35562 -0.00128 0.00000 -0.09627 -0.09477 1.26085 D70 0.08528 -0.00062 0.00000 -0.04204 -0.04284 0.04243 D71 -3.02797 -0.00025 0.00000 -0.05605 -0.05751 -3.08548 D72 2.80249 -0.00057 0.00000 -0.07221 -0.07039 2.73210 D73 -0.31076 -0.00020 0.00000 -0.08622 -0.08506 -0.39581 D74 -0.11187 -0.00048 0.00000 0.12177 0.12224 0.01036 D75 1.96761 -0.00041 0.00000 0.14208 0.14261 2.11021 D76 -2.27073 -0.00086 0.00000 0.11885 0.11969 -2.15104 D77 -2.20648 -0.00050 0.00000 0.13491 0.13497 -2.07151 D78 -0.12700 -0.00043 0.00000 0.15522 0.15534 0.02834 D79 1.91785 -0.00088 0.00000 0.13199 0.13243 2.05028 D80 2.04957 0.00037 0.00000 0.12938 0.12903 2.17860 D81 -2.15413 0.00044 0.00000 0.14969 0.14940 -2.00474 D82 -0.10928 -0.00001 0.00000 0.12647 0.12648 0.01720 D83 0.06772 -0.00101 0.00000 -0.01357 -0.01407 0.05365 D84 -3.05963 -0.00061 0.00000 -0.01330 -0.01399 -3.07361 D85 -0.09373 0.00095 0.00000 0.03336 0.03445 -0.05927 D86 3.02540 0.00069 0.00000 0.04464 0.04616 3.07156 Item Value Threshold Converged? Maximum Force 0.024569 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.326122 0.001800 NO RMS Displacement 0.082624 0.001200 NO Predicted change in Energy=-7.958981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455717 2.000160 0.548028 2 6 0 0.763596 1.342358 -0.696497 3 6 0 0.317985 1.205234 1.682842 4 6 0 0.480727 -0.147368 1.550693 5 6 0 -1.189376 0.436017 -0.777821 6 6 0 -1.363128 -0.293352 0.426528 7 6 0 1.470769 -0.695883 0.565686 8 6 0 1.618336 0.142988 -0.698311 9 6 0 -0.973987 -0.560499 -1.856079 10 6 0 -1.263994 -1.735983 0.066503 11 8 0 -0.981421 -1.857543 -1.308303 12 8 0 -1.381933 -2.785900 0.677261 13 8 0 -0.814987 -0.501349 -3.065201 14 1 0 0.194635 3.066546 0.567973 15 1 0 0.682033 1.916880 -1.631643 16 1 0 -0.066236 1.636065 2.620064 17 1 0 0.216420 -0.828296 2.378146 18 1 0 -1.611280 1.413709 -1.015572 19 1 0 -1.936514 -0.004309 1.310502 20 1 0 2.464130 -0.742701 1.093847 21 1 0 1.202035 -1.752508 0.295322 22 1 0 2.686765 0.482307 -0.806715 23 1 0 1.404430 -0.494954 -1.600363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440949 0.000000 3 C 1.392365 2.424587 0.000000 4 C 2.370198 2.710933 1.368751 0.000000 5 C 2.628830 2.154568 2.986417 2.924304 0.000000 6 C 2.929703 2.908554 2.578803 2.164454 1.418670 7 C 2.880849 2.499525 2.488211 1.500430 3.187880 8 C 2.520740 1.472778 2.913617 2.537021 2.824081 9 C 3.792197 2.825719 4.160644 3.727327 1.483940 10 C 4.141019 3.764235 3.710251 2.787574 2.331531 11 O 4.515884 3.695775 4.473925 3.638191 2.363276 12 O 5.128356 4.851084 4.453096 3.345779 3.540492 13 O 4.574676 3.391450 5.171069 4.807354 2.500186 14 H 1.098062 2.212561 2.173161 3.372955 3.262871 15 H 2.192971 1.100558 3.409513 3.798540 2.534589 16 H 2.167564 3.431393 1.100739 2.150198 3.774543 17 H 3.377390 3.803231 2.151513 1.103721 3.678978 18 H 2.657300 2.397276 3.323697 3.660487 1.091059 19 H 3.212793 3.623831 2.585420 2.433354 2.261238 20 H 3.443099 3.231814 2.957584 2.120617 4.270904 21 H 3.834498 3.279349 3.384523 2.161647 3.414692 22 H 3.019400 2.109601 3.511643 3.289448 3.876524 23 H 3.426548 2.145543 3.853626 3.301999 2.875954 6 7 8 9 10 6 C 0.000000 7 C 2.865723 0.000000 8 C 3.216331 1.524194 0.000000 9 C 2.330900 3.443850 2.924971 0.000000 10 C 1.490178 2.968150 3.524669 2.272045 0.000000 11 O 2.366862 3.297654 3.336608 1.407990 1.408800 12 O 2.505198 3.538153 4.412731 3.396563 1.220352 13 O 3.540606 4.294864 3.455199 1.220965 3.396101 14 H 3.706150 3.972959 3.489641 4.516322 5.044141 15 H 3.647448 3.503839 2.212344 2.988341 4.473715 16 H 3.196275 3.467108 4.009822 5.068013 4.396135 17 H 2.567090 2.208153 3.517577 4.406523 2.891231 18 H 2.248396 4.055832 3.485083 2.238323 3.348440 19 H 1.092578 3.555644 4.085828 3.356046 2.235735 20 H 3.910899 1.126016 2.170632 4.533862 3.992612 21 H 2.954051 1.123286 2.180256 3.283973 2.476676 22 H 4.303971 2.179510 1.126246 3.948381 4.614305 23 H 3.436322 2.176359 1.125355 2.393021 3.382171 11 12 13 14 15 11 O 0.000000 12 O 2.228165 0.000000 13 O 2.225680 4.421156 0.000000 14 H 5.399090 6.062065 5.191258 0.000000 15 H 4.137378 5.630908 3.184963 2.529348 0.000000 16 H 5.336190 5.005928 6.119755 2.515036 4.326173 17 H 4.010497 3.046303 5.549840 4.294997 4.881721 18 H 3.344174 4.533761 2.915906 2.915615 2.427346 19 H 3.347360 2.906166 4.544409 3.810945 4.382234 20 H 4.345690 4.374975 5.301749 4.465145 4.204466 21 H 2.711111 2.809033 4.114230 4.930769 4.177081 22 H 4.379735 5.425649 4.281425 3.844317 2.599510 23 H 2.763011 4.266125 2.659248 4.341609 2.517891 16 17 18 19 20 16 H 0.000000 17 H 2.492286 0.000000 18 H 3.956570 4.459192 0.000000 19 H 2.811355 2.540462 2.743569 0.000000 20 H 3.793496 2.590164 5.070376 4.467419 0.000000 21 H 4.300624 2.482693 4.433747 3.733267 1.802842 22 H 4.544555 4.238352 4.402762 5.108240 2.272080 23 H 4.951373 4.165456 3.616556 4.458226 2.905703 21 22 23 21 H 0.000000 22 H 2.900571 0.000000 23 H 2.283862 1.797025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307797 0.609119 -0.726243 2 6 0 -1.377059 1.366411 0.071611 3 6 0 -2.262430 -0.779132 -0.629378 4 6 0 -1.340579 -1.340624 0.212284 5 6 0 0.291013 0.691959 -1.113638 6 6 0 0.274022 -0.726441 -1.091827 7 6 0 -0.966106 -0.649873 1.490534 8 6 0 -0.981372 0.871622 1.401156 9 6 0 1.419471 1.121204 -0.250847 10 6 0 1.406533 -1.150609 -0.221120 11 8 0 2.044518 -0.010700 0.306420 12 8 0 1.884718 -2.224207 0.107494 13 8 0 1.911177 2.196540 0.053510 14 1 0 -2.923932 1.104216 -1.488473 15 1 0 -1.258886 2.441311 -0.132965 16 1 0 -2.840706 -1.404241 -1.326847 17 1 0 -1.153483 -2.428236 0.195061 18 1 0 -0.050554 1.336511 -1.924992 19 1 0 -0.082199 -1.406312 -1.869393 20 1 0 -1.709615 -0.979838 2.269141 21 1 0 0.041249 -1.003259 1.839999 22 1 0 -1.707762 1.289307 2.153702 23 1 0 0.028402 1.275648 1.690190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173993 0.8853658 0.6804715 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9159527382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998702 -0.024337 0.006414 0.044273 Ang= -5.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.465814074361E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 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 0.011771854 -0.015183999 -0.033179278 2 6 -0.022580906 0.026376736 0.036145586 3 6 -0.001825988 0.033942928 0.000064972 4 6 0.005730008 -0.036444775 -0.007954809 5 6 0.004545885 0.001012412 0.007209030 6 6 0.003102011 -0.005385055 -0.004065949 7 6 -0.002033129 0.001535899 0.004000730 8 6 0.003701508 -0.007354226 0.002480976 9 6 -0.000845069 -0.001833912 -0.004432756 10 6 -0.000433117 -0.000100538 0.000460852 11 8 -0.001243771 0.000983739 0.001277860 12 8 0.000579696 -0.000806004 0.001938484 13 8 0.000963597 0.001433550 -0.001117038 14 1 0.000309303 -0.001109734 -0.001497652 15 1 0.001840226 -0.000235247 -0.000427095 16 1 -0.000044538 0.001137955 0.000196912 17 1 -0.000163667 -0.000784491 -0.000478769 18 1 -0.002504686 0.000389252 0.000923198 19 1 -0.000684419 0.002418610 -0.002007748 20 1 -0.000162655 -0.000228867 -0.000142706 21 1 -0.000793208 0.000206044 0.000015062 22 1 0.000474981 -0.000341537 0.000968246 23 1 0.000296084 0.000371261 -0.000378106 ------------------------------------------------------------------- Cartesian Forces: Max 0.036444775 RMS 0.009966525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036014577 RMS 0.004312691 Search for a saddle point. Step number 19 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 9 10 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08990 -0.02075 0.00069 0.00590 0.00714 Eigenvalues --- 0.00878 0.01125 0.01379 0.01578 0.01816 Eigenvalues --- 0.01902 0.02221 0.02640 0.02785 0.02955 Eigenvalues --- 0.02993 0.03246 0.03541 0.03580 0.03626 Eigenvalues --- 0.03718 0.03888 0.04175 0.04418 0.05481 Eigenvalues --- 0.06174 0.06516 0.06546 0.06864 0.07649 Eigenvalues --- 0.08432 0.09480 0.09689 0.09980 0.10730 Eigenvalues --- 0.11788 0.12910 0.14973 0.15018 0.19578 Eigenvalues --- 0.24548 0.24883 0.26684 0.27668 0.29432 Eigenvalues --- 0.30426 0.32343 0.33078 0.33126 0.33251 Eigenvalues --- 0.33455 0.33898 0.34242 0.35362 0.35410 Eigenvalues --- 0.37122 0.37809 0.41837 0.43805 0.50852 Eigenvalues --- 0.70194 1.20148 1.21183 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D58 1 0.57238 0.56984 -0.17484 -0.16792 -0.14197 D60 D5 D44 D33 R2 1 0.12531 0.11332 0.10998 -0.10573 0.10529 RFO step: Lambda0=2.173677515D-04 Lambda=-2.18568623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.06330358 RMS(Int)= 0.00247038 Iteration 2 RMS(Cart)= 0.00303788 RMS(Int)= 0.00086497 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00086495 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72300 -0.03601 0.00000 -0.11821 -0.11887 2.60413 R2 2.63119 -0.00099 0.00000 0.00204 0.00157 2.63276 R3 2.07504 -0.00118 0.00000 0.00289 0.00289 2.07793 R4 4.07154 -0.00076 0.00000 0.07841 0.07814 4.14968 R5 2.78315 0.01085 0.00000 0.05768 0.05785 2.84100 R6 2.07975 0.00010 0.00000 0.00460 0.00460 2.08435 R7 2.58656 0.03005 0.00000 0.11645 0.11668 2.70325 R8 2.08010 0.00063 0.00000 -0.00373 -0.00373 2.07637 R9 4.09023 -0.00179 0.00000 0.09891 0.09891 4.18914 R10 2.83540 -0.00886 0.00000 -0.04611 -0.04560 2.78980 R11 2.08573 0.00016 0.00000 -0.00526 -0.00526 2.08047 R12 2.68090 -0.00386 0.00000 -0.04710 -0.04726 2.63364 R13 2.80424 0.00318 0.00000 0.02443 0.02433 2.82857 R14 2.06180 0.00112 0.00000 0.00302 0.00302 2.06483 R15 2.81603 -0.00134 0.00000 -0.01174 -0.01156 2.80447 R16 2.06467 -0.00063 0.00000 -0.00193 -0.00193 2.06275 R17 2.88031 -0.00194 0.00000 -0.00384 -0.00304 2.87727 R18 2.12786 -0.00020 0.00000 0.00278 0.00278 2.13064 R19 2.12270 -0.00001 0.00000 0.00332 0.00332 2.12603 R20 2.12830 0.00025 0.00000 -0.00188 -0.00188 2.12642 R21 2.12661 0.00004 0.00000 -0.00007 -0.00007 2.12654 R22 2.66072 0.00177 0.00000 -0.00409 -0.00429 2.65643 R23 2.30729 0.00130 0.00000 0.00047 0.00047 2.30776 R24 2.66225 0.00072 0.00000 0.00494 0.00492 2.66716 R25 2.30613 0.00161 0.00000 0.00113 0.00113 2.30727 A1 2.05379 0.00558 0.00000 0.02526 0.02428 2.07807 A2 2.10578 -0.00432 0.00000 -0.02533 -0.02525 2.08053 A3 2.11312 -0.00127 0.00000 -0.00620 -0.00625 2.10686 A4 1.60176 0.00596 0.00000 0.08179 0.08254 1.68430 A5 2.09073 0.00252 0.00000 0.01718 0.01823 2.10896 A6 2.07114 -0.00300 0.00000 -0.02485 -0.02515 2.04599 A7 1.75528 -0.00505 0.00000 -0.07938 -0.08106 1.67422 A8 1.69144 0.00088 0.00000 -0.01522 -0.01388 1.67756 A9 2.05678 -0.00022 0.00000 0.01219 0.01150 2.06828 A10 2.06432 -0.00492 0.00000 -0.02415 -0.02451 2.03981 A11 2.10020 0.00126 0.00000 0.01033 0.00951 2.10972 A12 2.10655 0.00350 0.00000 0.00498 0.00436 2.11091 A13 1.58630 -0.00174 0.00000 -0.00631 -0.00573 1.58057 A14 2.09797 -0.00345 0.00000 -0.02781 -0.02777 2.07020 A15 2.10459 0.00372 0.00000 0.03135 0.03074 2.13533 A16 1.76857 0.00193 0.00000 0.01433 0.01241 1.78098 A17 1.71506 -0.00021 0.00000 -0.01479 -0.01380 1.70126 A18 2.00936 -0.00019 0.00000 -0.00035 0.00044 2.00980 A19 1.87051 0.00002 0.00000 -0.03341 -0.03552 1.83498 A20 1.75010 0.00219 0.00000 0.03724 0.03789 1.78799 A21 1.55258 -0.00126 0.00000 0.00007 0.00155 1.55413 A22 1.86437 -0.00092 0.00000 -0.00757 -0.00758 1.85679 A23 2.21221 0.00051 0.00000 0.01606 0.01680 2.22901 A24 2.09387 0.00011 0.00000 -0.00899 -0.00951 2.08436 A25 1.87748 0.00019 0.00000 0.02764 0.02539 1.90287 A26 1.70530 -0.00321 0.00000 -0.08480 -0.08313 1.62217 A27 1.57981 0.00265 0.00000 0.03563 0.03637 1.61618 A28 1.85925 0.00351 0.00000 0.02451 0.02415 1.88340 A29 2.23332 -0.00400 0.00000 -0.01856 -0.01823 2.21509 A30 2.07887 0.00042 0.00000 -0.00191 -0.00164 2.07723 A31 1.99007 -0.00336 0.00000 0.00215 -0.00031 1.98976 A32 1.86437 0.00211 0.00000 0.00502 0.00596 1.87033 A33 1.92200 -0.00032 0.00000 -0.00787 -0.00734 1.91466 A34 1.90334 -0.00010 0.00000 -0.01318 -0.01249 1.89086 A35 1.91906 0.00223 0.00000 0.01309 0.01388 1.93294 A36 1.85964 -0.00039 0.00000 0.00020 -0.00013 1.85951 A37 1.97250 0.00271 0.00000 -0.00209 -0.00474 1.96776 A38 1.88108 -0.00120 0.00000 0.01267 0.01319 1.89427 A39 1.93084 -0.00018 0.00000 -0.00117 -0.00008 1.93076 A40 1.91504 -0.00054 0.00000 0.00432 0.00548 1.92052 A41 1.91170 -0.00141 0.00000 0.00167 0.00207 1.91377 A42 1.84830 0.00048 0.00000 -0.01612 -0.01651 1.83180 A43 1.91257 -0.00158 0.00000 -0.00395 -0.00453 1.90804 A44 2.35454 -0.00073 0.00000 -0.00858 -0.00830 2.34625 A45 2.01594 0.00230 0.00000 0.01255 0.01285 2.02879 A46 1.90990 -0.00203 0.00000 -0.01018 -0.01040 1.89950 A47 2.35399 -0.00026 0.00000 0.00472 0.00478 2.35877 A48 2.01922 0.00229 0.00000 0.00563 0.00569 2.02491 A49 1.87678 0.00103 0.00000 0.00101 0.00021 1.87699 D1 1.20885 -0.00211 0.00000 -0.02892 -0.02939 1.17946 D2 -0.59322 -0.00020 0.00000 0.01194 0.01167 -0.58155 D3 2.93442 0.00187 0.00000 -0.00360 -0.00393 2.93049 D4 -1.77920 -0.00191 0.00000 0.01701 0.01671 -1.76249 D5 2.70192 0.00000 0.00000 0.05786 0.05777 2.75969 D6 -0.05362 0.00207 0.00000 0.04233 0.04217 -0.01145 D7 -0.00119 0.00016 0.00000 0.01642 0.01650 0.01530 D8 -2.97738 0.00091 0.00000 0.07590 0.07653 -2.90085 D9 2.98617 -0.00032 0.00000 -0.03147 -0.03202 2.95415 D10 0.00999 0.00042 0.00000 0.02801 0.02801 0.03800 D11 -0.97763 -0.00337 0.00000 0.07758 0.07728 -0.90035 D12 -2.92079 -0.00324 0.00000 0.08140 0.08248 -2.83832 D13 1.26283 -0.00330 0.00000 0.08739 0.08823 1.35105 D14 1.13001 -0.00012 0.00000 0.10283 0.09961 1.22962 D15 -0.81315 0.00001 0.00000 0.10665 0.10481 -0.70835 D16 -2.91272 -0.00005 0.00000 0.11264 0.11056 -2.80216 D17 -3.05734 -0.00135 0.00000 0.09154 0.09085 -2.96649 D18 1.28268 -0.00123 0.00000 0.09536 0.09605 1.37873 D19 -0.81688 -0.00128 0.00000 0.10135 0.10180 -0.71508 D20 0.55247 0.00350 0.00000 -0.06824 -0.06824 0.48423 D21 -1.56667 0.00329 0.00000 -0.08114 -0.08133 -1.64800 D22 2.70331 0.00350 0.00000 -0.06846 -0.06904 2.63427 D23 -1.16195 -0.00117 0.00000 -0.12167 -0.12045 -1.28239 D24 3.00210 -0.00138 0.00000 -0.13457 -0.13354 2.86856 D25 0.98890 -0.00118 0.00000 -0.12189 -0.12125 0.86765 D26 -2.97205 0.00084 0.00000 -0.06091 -0.06037 -3.03242 D27 1.19199 0.00063 0.00000 -0.07381 -0.07346 1.11853 D28 -0.82121 0.00083 0.00000 -0.06114 -0.06117 -0.88238 D29 -1.21361 0.00092 0.00000 0.01677 0.01834 -1.19527 D30 0.59585 0.00158 0.00000 0.02531 0.02514 0.62100 D31 -2.96152 0.00176 0.00000 0.03405 0.03458 -2.92694 D32 1.76195 -0.00006 0.00000 -0.04242 -0.04123 1.72072 D33 -2.71177 0.00060 0.00000 -0.03388 -0.03443 -2.74620 D34 0.01404 0.00078 0.00000 -0.02514 -0.02500 -0.01095 D35 1.11894 -0.00575 0.00000 0.04953 0.05148 1.17042 D36 3.04087 -0.00315 0.00000 0.05040 0.05095 3.09182 D37 -1.15694 -0.00259 0.00000 0.04683 0.04678 -1.11015 D38 -0.99434 -0.00205 0.00000 0.07771 0.07982 -0.91452 D39 0.92759 0.00055 0.00000 0.07858 0.07929 1.00688 D40 3.01297 0.00112 0.00000 0.07500 0.07512 3.08809 D41 -3.05074 -0.00231 0.00000 0.07869 0.08029 -2.97044 D42 -1.12880 0.00029 0.00000 0.07956 0.07977 -1.04904 D43 0.95657 0.00086 0.00000 0.07598 0.07560 1.03217 D44 -0.58730 0.00221 0.00000 -0.08247 -0.08226 -0.66956 D45 1.51650 0.00149 0.00000 -0.09421 -0.09398 1.42252 D46 -2.75396 0.00202 0.00000 -0.09522 -0.09462 -2.84858 D47 1.11886 0.00036 0.00000 -0.08901 -0.08951 1.02935 D48 -3.06052 -0.00037 0.00000 -0.10075 -0.10123 3.12143 D49 -1.04779 0.00017 0.00000 -0.10176 -0.10187 -1.14967 D50 2.94848 0.00109 0.00000 -0.09848 -0.09861 2.84986 D51 -1.23090 0.00037 0.00000 -0.11021 -0.11034 -1.34124 D52 0.78182 0.00090 0.00000 -0.11122 -0.11098 0.67084 D53 -0.05850 -0.00404 0.00000 -0.09995 -0.09908 -0.15758 D54 -1.87238 -0.00193 0.00000 -0.02564 -0.02535 -1.89773 D55 1.77433 -0.00237 0.00000 -0.03618 -0.03635 1.73798 D56 1.80488 -0.00196 0.00000 -0.07490 -0.07413 1.73076 D57 -0.00900 0.00015 0.00000 -0.00059 -0.00039 -0.00939 D58 -2.64547 -0.00029 0.00000 -0.01112 -0.01140 -2.65687 D59 -1.83777 -0.00262 0.00000 -0.07996 -0.07907 -1.91683 D60 2.63154 -0.00051 0.00000 -0.00565 -0.00533 2.62620 D61 -0.00494 -0.00095 0.00000 -0.01619 -0.01634 -0.02127 D62 1.92074 0.00050 0.00000 0.01227 0.01038 1.93112 D63 -1.23911 0.00070 0.00000 0.01377 0.01219 -1.22692 D64 -0.02719 -0.00010 0.00000 0.03633 0.03675 0.00956 D65 3.09614 0.00010 0.00000 0.03783 0.03855 3.13470 D66 -2.70840 0.00034 0.00000 0.03240 0.03220 -2.67620 D67 0.41493 0.00055 0.00000 0.03389 0.03401 0.44894 D68 -1.89442 -0.00009 0.00000 -0.04021 -0.03793 -1.93235 D69 1.26085 -0.00004 0.00000 -0.05724 -0.05536 1.20549 D70 0.04243 -0.00017 0.00000 -0.03552 -0.03606 0.00637 D71 -3.08548 -0.00011 0.00000 -0.05254 -0.05349 -3.13897 D72 2.73210 -0.00141 0.00000 -0.03278 -0.03262 2.69948 D73 -0.39581 -0.00135 0.00000 -0.04981 -0.05005 -0.44587 D74 0.01036 0.00146 0.00000 0.11628 0.11670 0.12706 D75 2.11021 0.00136 0.00000 0.13405 0.13423 2.24444 D76 -2.15104 0.00082 0.00000 0.11804 0.11863 -2.03241 D77 -2.07151 0.00103 0.00000 0.11780 0.11809 -1.95342 D78 0.02834 0.00092 0.00000 0.13557 0.13562 0.16396 D79 2.05028 0.00039 0.00000 0.11956 0.12002 2.17030 D80 2.17860 0.00029 0.00000 0.11776 0.11771 2.29631 D81 -2.00474 0.00019 0.00000 0.13554 0.13524 -1.86950 D82 0.01720 -0.00035 0.00000 0.11952 0.11964 0.13684 D83 0.05365 0.00002 0.00000 -0.05856 -0.05923 -0.00558 D84 -3.07361 -0.00012 0.00000 -0.05953 -0.06046 -3.13407 D85 -0.05927 0.00012 0.00000 0.05842 0.05902 -0.00025 D86 3.07156 0.00006 0.00000 0.07183 0.07272 -3.13890 Item Value Threshold Converged? Maximum Force 0.036015 0.000450 NO RMS Force 0.004313 0.000300 NO Maximum Displacement 0.288353 0.001800 NO RMS Displacement 0.063891 0.001200 NO Predicted change in Energy=-1.273932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504323 2.006729 0.588336 2 6 0 0.754258 1.403040 -0.624965 3 6 0 0.354117 1.211001 1.722025 4 6 0 0.491896 -0.201596 1.543391 5 6 0 -1.202263 0.426161 -0.824433 6 6 0 -1.390667 -0.259315 0.374281 7 6 0 1.478408 -0.697412 0.563379 8 6 0 1.566868 0.140702 -0.704694 9 6 0 -0.938728 -0.613529 -1.868489 10 6 0 -1.262360 -1.711172 0.094843 11 8 0 -0.987503 -1.888354 -1.278153 12 8 0 -1.336145 -2.730908 0.762240 13 8 0 -0.716374 -0.582501 -3.068886 14 1 0 0.241071 3.074072 0.612430 15 1 0 0.665355 2.029742 -1.528252 16 1 0 -0.062891 1.625113 2.650413 17 1 0 0.200124 -0.924817 2.320489 18 1 0 -1.631319 1.386709 -1.119667 19 1 0 -1.988977 0.064747 1.227808 20 1 0 2.485983 -0.682959 1.069154 21 1 0 1.259624 -1.772869 0.315890 22 1 0 2.638083 0.417275 -0.910114 23 1 0 1.251840 -0.478238 -1.590135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378044 0.000000 3 C 1.393196 2.388587 0.000000 4 C 2.406030 2.710250 1.430498 0.000000 5 C 2.721498 2.195918 3.085894 2.978396 0.000000 6 C 2.961715 2.891819 2.650002 2.216797 1.393660 7 C 2.874342 2.519613 2.499706 1.476301 3.220937 8 C 2.506588 1.503392 2.916379 2.515277 2.786379 9 C 3.870934 2.911890 4.229911 3.722539 1.496815 10 C 4.145779 3.779310 3.714810 2.730297 2.327417 11 O 4.569573 3.780696 4.517412 3.604842 2.368325 12 O 5.085545 4.835664 4.395091 3.217041 3.535893 13 O 4.644296 3.475325 5.226416 4.783106 2.508198 14 H 1.099593 2.141695 2.171408 3.414616 3.340543 15 H 2.122829 1.102990 3.366229 3.800519 2.560240 16 H 2.172447 3.383067 1.098767 2.206842 3.848403 17 H 3.418604 3.794954 2.223419 1.100936 3.698968 18 H 2.804044 2.436386 3.471029 3.758009 1.092659 19 H 3.224402 3.570593 2.654852 2.515008 2.227383 20 H 3.375290 3.196920 2.925436 2.105467 4.291733 21 H 3.863945 3.350672 3.420620 2.136601 3.492415 22 H 3.053628 2.145189 3.574164 3.317951 3.841312 23 H 3.388152 2.172176 3.824897 3.236206 2.725226 6 7 8 9 10 6 C 0.000000 7 C 2.908484 0.000000 8 C 3.173517 1.522586 0.000000 9 C 2.315110 3.429805 2.863790 0.000000 10 C 1.484061 2.959568 3.474654 2.272494 0.000000 11 O 2.355175 3.300046 3.312210 1.405722 1.411403 12 O 2.502450 3.477983 4.338839 3.400289 1.220953 13 O 3.523424 4.245424 3.365356 1.221212 3.403113 14 H 3.718972 3.969572 3.478105 4.598401 5.042495 15 H 3.617545 3.531762 2.249321 3.110582 4.510538 16 H 3.239572 3.482160 4.014515 5.118503 4.370406 17 H 2.600237 2.184756 3.486409 4.352174 2.776817 18 H 2.235887 4.104462 3.457330 2.245298 3.347839 19 H 1.091559 3.611803 4.047761 3.339182 2.228334 20 H 3.961153 1.127485 2.160955 4.512561 4.007065 21 H 3.052589 1.125045 2.190376 3.308827 2.532404 22 H 4.282320 2.181411 1.125252 3.843776 4.555620 23 H 3.299954 2.176463 1.125315 2.212323 3.268100 11 12 13 14 15 11 O 0.000000 12 O 2.234872 0.000000 13 O 2.232820 4.435909 0.000000 14 H 5.450631 6.017296 5.276298 0.000000 15 H 4.259808 5.649437 3.332648 2.419331 0.000000 16 H 5.350980 4.915413 6.165304 2.518978 4.260904 17 H 3.910126 2.837293 5.477455 4.348592 4.874286 18 H 3.341505 4.536901 2.917939 3.058301 2.419740 19 H 3.331276 2.908372 4.527696 3.795767 4.301459 20 H 4.362101 4.347062 5.233408 4.400398 4.173721 21 H 2.757515 2.802692 4.096127 4.961676 4.267771 22 H 4.312337 5.338756 4.112448 3.888750 2.621793 23 H 2.664661 4.160031 2.464030 4.300216 2.576384 16 17 18 19 20 16 H 0.000000 17 H 2.584602 0.000000 18 H 4.090269 4.531226 0.000000 19 H 2.858033 2.639196 2.717746 0.000000 20 H 3.784750 2.617151 5.101630 4.539769 0.000000 21 H 4.329587 2.420775 4.516781 3.842114 1.805344 22 H 4.629415 4.263994 4.383093 5.109273 2.269615 23 H 4.912723 4.074128 3.465829 4.328803 2.938849 21 22 23 21 H 0.000000 22 H 2.863558 0.000000 23 H 2.304140 1.784948 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349479 0.619761 -0.679458 2 6 0 -1.422657 1.364945 0.016751 3 6 0 -2.314221 -0.769375 -0.579186 4 6 0 -1.310301 -1.331000 0.271135 5 6 0 0.331936 0.718044 -1.134327 6 6 0 0.275855 -0.674484 -1.131465 7 6 0 -0.946342 -0.610101 1.506975 8 6 0 -0.910196 0.904239 1.352911 9 6 0 1.466013 1.096830 -0.233857 10 6 0 1.364266 -1.173290 -0.254545 11 8 0 2.066272 -0.068608 0.273587 12 8 0 1.759939 -2.274970 0.092543 13 8 0 1.959795 2.156352 0.119628 14 1 0 -2.971042 1.112272 -1.441163 15 1 0 -1.341916 2.435205 -0.237437 16 1 0 -2.877939 -1.399859 -1.280614 17 1 0 -1.068951 -2.405150 0.267651 18 1 0 0.033400 1.397345 -1.936406 19 1 0 -0.096204 -1.317305 -1.931374 20 1 0 -1.721335 -0.869239 2.283799 21 1 0 0.037134 -0.994865 1.894864 22 1 0 -1.527741 1.388670 2.159234 23 1 0 0.137307 1.277316 1.525785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197914 0.8845060 0.6791726 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8581884551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000386 -0.004476 0.009465 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.449984641708E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 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 -0.003781722 0.006012806 0.004636044 2 6 0.013005385 -0.009038026 -0.013184248 3 6 -0.002447804 -0.046388986 -0.000042674 4 6 -0.005211272 0.045117613 0.012360494 5 6 -0.002238355 -0.000906493 -0.007058022 6 6 -0.006680175 -0.005195817 0.008267967 7 6 0.005276090 -0.001406870 -0.005931284 8 6 -0.005801303 0.007883213 -0.001666296 9 6 -0.002537784 0.004731579 -0.003510198 10 6 0.001495940 -0.005347780 -0.001497174 11 8 0.000152699 -0.001007250 0.001501469 12 8 -0.000360847 0.000794051 -0.000324197 13 8 -0.001001674 -0.000089868 0.000389239 14 1 0.000237582 0.001502424 0.002635634 15 1 0.003147608 -0.005042943 -0.003570211 16 1 0.002059226 -0.001303095 0.000067205 17 1 -0.002153063 0.003562229 0.001671942 18 1 0.001775910 0.000710675 0.001793033 19 1 0.002802554 0.002678840 0.002140162 20 1 0.000046239 -0.001001982 0.000500009 21 1 0.000179074 0.000753735 -0.001986526 22 1 -0.000665948 0.001518436 0.002424068 23 1 0.002701641 0.001463509 0.000383563 ------------------------------------------------------------------- Cartesian Forces: Max 0.046388986 RMS 0.008881448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040892897 RMS 0.004201711 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09139 -0.00123 0.00104 0.00598 0.00714 Eigenvalues --- 0.00900 0.01137 0.01380 0.01599 0.01874 Eigenvalues --- 0.01899 0.02300 0.02639 0.02771 0.02965 Eigenvalues --- 0.03079 0.03229 0.03531 0.03574 0.03624 Eigenvalues --- 0.03717 0.03889 0.04172 0.04438 0.05473 Eigenvalues --- 0.06174 0.06510 0.06546 0.06871 0.07646 Eigenvalues --- 0.08462 0.09379 0.09653 0.09882 0.10688 Eigenvalues --- 0.11819 0.12914 0.14963 0.15016 0.19290 Eigenvalues --- 0.24478 0.24825 0.27087 0.27795 0.29399 Eigenvalues --- 0.30427 0.32328 0.33076 0.33155 0.33251 Eigenvalues --- 0.33586 0.33928 0.34252 0.35391 0.35510 Eigenvalues --- 0.37141 0.38121 0.43509 0.45608 0.50957 Eigenvalues --- 0.70237 1.20135 1.21180 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R7 D58 1 -0.57961 -0.57117 0.16945 0.16518 0.13930 D60 D5 R1 D33 R2 1 -0.12357 -0.12112 0.11497 0.10940 -0.10380 RFO step: Lambda0=9.817017324D-04 Lambda=-9.21683208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06305527 RMS(Int)= 0.00242631 Iteration 2 RMS(Cart)= 0.00280515 RMS(Int)= 0.00081841 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00081840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60413 0.01128 0.00000 0.03805 0.03739 2.64152 R2 2.63276 0.00755 0.00000 0.00439 0.00377 2.63653 R3 2.07793 0.00146 0.00000 -0.00077 -0.00077 2.07716 R4 4.14968 0.00508 0.00000 -0.06804 -0.06846 4.08122 R5 2.84100 -0.01260 0.00000 -0.02472 -0.02441 2.81659 R6 2.08435 -0.00020 0.00000 -0.00115 -0.00115 2.08320 R7 2.70325 -0.04089 0.00000 -0.05632 -0.05625 2.64700 R8 2.07637 -0.00122 0.00000 0.00096 0.00096 2.07733 R9 4.18914 0.00065 0.00000 -0.04595 -0.04551 4.14363 R10 2.78980 0.01077 0.00000 0.02296 0.02310 2.81290 R11 2.08047 -0.00059 0.00000 0.00182 0.00182 2.08229 R12 2.63364 0.00866 0.00000 0.02778 0.02809 2.66172 R13 2.82857 -0.00189 0.00000 -0.01022 -0.01024 2.81834 R14 2.06483 -0.00056 0.00000 0.00053 0.00053 2.06536 R15 2.80447 0.00420 0.00000 0.00444 0.00457 2.80904 R16 2.06275 0.00093 0.00000 0.00106 0.00106 2.06380 R17 2.87727 0.00052 0.00000 -0.00073 -0.00018 2.87709 R18 2.13064 0.00025 0.00000 -0.00231 -0.00231 2.12832 R19 2.12603 -0.00032 0.00000 -0.00126 -0.00126 2.12477 R20 2.12642 -0.00070 0.00000 0.00152 0.00152 2.12794 R21 2.12654 -0.00186 0.00000 -0.00265 -0.00265 2.12389 R22 2.65643 0.00260 0.00000 0.00484 0.00463 2.66106 R23 2.30776 -0.00057 0.00000 -0.00074 -0.00074 2.30701 R24 2.66716 0.00057 0.00000 -0.00184 -0.00196 2.66521 R25 2.30727 -0.00082 0.00000 -0.00060 -0.00060 2.30667 A1 2.07807 -0.00262 0.00000 -0.01346 -0.01443 2.06364 A2 2.08053 0.00397 0.00000 0.01966 0.01995 2.10047 A3 2.10686 -0.00118 0.00000 -0.00078 -0.00053 2.10634 A4 1.68430 -0.00691 0.00000 -0.04323 -0.04236 1.64195 A5 2.10896 -0.00331 0.00000 -0.02174 -0.02169 2.08728 A6 2.04599 0.00558 0.00000 0.03463 0.03414 2.08013 A7 1.67422 0.00697 0.00000 0.06764 0.06606 1.74028 A8 1.67756 0.00012 0.00000 0.00630 0.00813 1.68569 A9 2.06828 -0.00237 0.00000 -0.02443 -0.02439 2.04389 A10 2.03981 0.00532 0.00000 0.01871 0.01827 2.05808 A11 2.10972 -0.00105 0.00000 -0.00458 -0.00490 2.10481 A12 2.11091 -0.00379 0.00000 -0.00448 -0.00478 2.10613 A13 1.58057 0.00064 0.00000 0.01349 0.01454 1.59511 A14 2.07020 0.00062 0.00000 0.01861 0.01809 2.08829 A15 2.13533 -0.00343 0.00000 -0.02388 -0.02445 2.11089 A16 1.78098 0.00140 0.00000 -0.03221 -0.03378 1.74721 A17 1.70126 -0.00195 0.00000 0.01114 0.01186 1.71311 A18 2.00980 0.00267 0.00000 0.00715 0.00833 2.01813 A19 1.83498 -0.00106 0.00000 0.03187 0.03029 1.86527 A20 1.78799 0.00056 0.00000 -0.02791 -0.02775 1.76024 A21 1.55413 0.00071 0.00000 0.01487 0.01636 1.57049 A22 1.85679 0.00158 0.00000 0.00345 0.00353 1.86032 A23 2.22901 -0.00082 0.00000 -0.02358 -0.02333 2.20568 A24 2.08436 -0.00095 0.00000 0.00856 0.00814 2.09251 A25 1.90287 -0.00105 0.00000 -0.01844 -0.02043 1.88244 A26 1.62217 0.00480 0.00000 0.07223 0.07341 1.69558 A27 1.61618 -0.00360 0.00000 -0.03455 -0.03489 1.58129 A28 1.88340 -0.00291 0.00000 -0.00993 -0.01031 1.87309 A29 2.21509 0.00194 0.00000 -0.00588 -0.00559 2.20951 A30 2.07723 0.00136 0.00000 0.01331 0.01350 2.09072 A31 1.98976 0.00126 0.00000 0.00109 -0.00265 1.98712 A32 1.87033 -0.00196 0.00000 0.00433 0.00544 1.87577 A33 1.91466 0.00209 0.00000 0.00392 0.00501 1.91967 A34 1.89086 0.00069 0.00000 0.00952 0.01080 1.90166 A35 1.93294 -0.00233 0.00000 -0.01323 -0.01232 1.92063 A36 1.85951 0.00017 0.00000 -0.00538 -0.00591 1.85360 A37 1.96776 -0.00105 0.00000 0.01204 0.00845 1.97621 A38 1.89427 0.00018 0.00000 -0.02027 -0.01932 1.87496 A39 1.93076 0.00007 0.00000 -0.00226 -0.00111 1.92965 A40 1.92052 -0.00039 0.00000 -0.01262 -0.01115 1.90937 A41 1.91377 0.00131 0.00000 0.00359 0.00424 1.91801 A42 1.83180 -0.00006 0.00000 0.01955 0.01904 1.85084 A43 1.90804 -0.00065 0.00000 -0.00052 -0.00053 1.90751 A44 2.34625 0.00035 0.00000 0.00359 0.00357 2.34982 A45 2.02879 0.00031 0.00000 -0.00294 -0.00295 2.02584 A46 1.89950 -0.00008 0.00000 0.00280 0.00301 1.90252 A47 2.35877 -0.00023 0.00000 -0.00325 -0.00337 2.35540 A48 2.02491 0.00032 0.00000 0.00047 0.00035 2.02526 A49 1.87699 0.00208 0.00000 0.00418 0.00405 1.88104 D1 1.17946 0.00239 0.00000 0.02426 0.02352 1.20297 D2 -0.58155 -0.00077 0.00000 -0.02379 -0.02343 -0.60498 D3 2.93049 -0.00006 0.00000 0.01522 0.01557 2.94606 D4 -1.76249 0.00155 0.00000 -0.00577 -0.00656 -1.76905 D5 2.75969 -0.00161 0.00000 -0.05383 -0.05350 2.70619 D6 -0.01145 -0.00090 0.00000 -0.01482 -0.01451 -0.02596 D7 0.01530 -0.00017 0.00000 -0.01978 -0.01958 -0.00428 D8 -2.90085 -0.00204 0.00000 -0.06639 -0.06620 -2.96705 D9 2.95415 0.00129 0.00000 0.01309 0.01300 2.96715 D10 0.03800 -0.00059 0.00000 -0.03352 -0.03362 0.00438 D11 -0.90035 0.00289 0.00000 -0.06862 -0.06936 -0.96971 D12 -2.83832 0.00132 0.00000 -0.07277 -0.07253 -2.91085 D13 1.35105 0.00206 0.00000 -0.08222 -0.08166 1.26940 D14 1.22962 -0.00045 0.00000 -0.08579 -0.08815 1.14147 D15 -0.70835 -0.00202 0.00000 -0.08994 -0.09132 -0.79966 D16 -2.80216 -0.00128 0.00000 -0.09939 -0.10044 -2.90260 D17 -2.96649 -0.00158 0.00000 -0.09730 -0.09797 -3.06446 D18 1.37873 -0.00315 0.00000 -0.10145 -0.10114 1.27759 D19 -0.71508 -0.00241 0.00000 -0.11090 -0.11027 -0.82535 D20 0.48423 -0.00222 0.00000 0.10670 0.10664 0.59087 D21 -1.64800 -0.00115 0.00000 0.12909 0.12875 -1.51925 D22 2.63427 -0.00122 0.00000 0.11840 0.11753 2.75180 D23 -1.28239 0.00233 0.00000 0.12030 0.12136 -1.16103 D24 2.86856 0.00340 0.00000 0.14268 0.14347 3.01203 D25 0.86765 0.00333 0.00000 0.13199 0.13225 0.99990 D26 -3.03242 -0.00131 0.00000 0.07940 0.08057 -2.95185 D27 1.11853 -0.00024 0.00000 0.10178 0.10268 1.22122 D28 -0.88238 -0.00031 0.00000 0.09110 0.09146 -0.79092 D29 -1.19527 -0.00337 0.00000 0.00535 0.00611 -1.18916 D30 0.62100 -0.00132 0.00000 -0.02129 -0.02180 0.59919 D31 -2.92694 -0.00109 0.00000 -0.01389 -0.01400 -2.94094 D32 1.72072 -0.00112 0.00000 0.05199 0.05275 1.77347 D33 -2.74620 0.00094 0.00000 0.02534 0.02484 -2.72136 D34 -0.01095 0.00117 0.00000 0.03275 0.03264 0.02168 D35 1.17042 0.00310 0.00000 -0.06760 -0.06616 1.10426 D36 3.09182 0.00164 0.00000 -0.05371 -0.05317 3.03865 D37 -1.11015 0.00308 0.00000 -0.03742 -0.03761 -1.14777 D38 -0.91452 0.00212 0.00000 -0.08593 -0.08371 -0.99823 D39 1.00688 0.00066 0.00000 -0.07203 -0.07072 0.93617 D40 3.08809 0.00210 0.00000 -0.05574 -0.05516 3.03293 D41 -2.97044 -0.00046 0.00000 -0.08853 -0.08720 -3.05765 D42 -1.04904 -0.00192 0.00000 -0.07464 -0.07421 -1.12325 D43 1.03217 -0.00047 0.00000 -0.05835 -0.05865 0.97352 D44 -0.66956 -0.00113 0.00000 0.10782 0.10755 -0.56201 D45 1.42252 -0.00085 0.00000 0.12342 0.12328 1.54580 D46 -2.84858 -0.00064 0.00000 0.12144 0.12185 -2.72673 D47 1.02935 0.00061 0.00000 0.11038 0.10969 1.13904 D48 3.12143 0.00089 0.00000 0.12598 0.12542 -3.03633 D49 -1.14967 0.00110 0.00000 0.12399 0.12399 -1.02568 D50 2.84986 0.00002 0.00000 0.10833 0.10782 2.95769 D51 -1.34124 0.00030 0.00000 0.12393 0.12356 -1.21768 D52 0.67084 0.00050 0.00000 0.12194 0.12213 0.79297 D53 -0.15758 0.00400 0.00000 0.08046 0.08107 -0.07652 D54 -1.89773 0.00018 0.00000 0.01026 0.01069 -1.88704 D55 1.73798 -0.00078 0.00000 0.01189 0.01201 1.74999 D56 1.73076 0.00480 0.00000 0.06349 0.06369 1.79445 D57 -0.00939 0.00098 0.00000 -0.00671 -0.00668 -0.01608 D58 -2.65687 0.00002 0.00000 -0.00508 -0.00536 -2.66223 D59 -1.91683 0.00429 0.00000 0.04388 0.04462 -1.87221 D60 2.62620 0.00047 0.00000 -0.02632 -0.02575 2.60045 D61 -0.02127 -0.00049 0.00000 -0.02469 -0.02443 -0.04570 D62 1.93112 -0.00121 0.00000 0.01899 0.01752 1.94864 D63 -1.22692 -0.00093 0.00000 0.02997 0.02874 -1.19819 D64 0.00956 -0.00081 0.00000 -0.00617 -0.00587 0.00369 D65 3.13470 -0.00053 0.00000 0.00482 0.00536 3.14005 D66 -2.67620 -0.00031 0.00000 0.02250 0.02253 -2.65367 D67 0.44894 -0.00002 0.00000 0.03348 0.03375 0.48269 D68 -1.93235 -0.00098 0.00000 0.01243 0.01376 -1.91859 D69 1.20549 -0.00032 0.00000 0.02058 0.02171 1.22720 D70 0.00637 -0.00086 0.00000 0.01743 0.01713 0.02350 D71 -3.13897 -0.00021 0.00000 0.02558 0.02509 -3.11388 D72 2.69948 0.00033 0.00000 0.01029 0.01022 2.70970 D73 -0.44587 0.00099 0.00000 0.01844 0.01818 -0.42769 D74 0.12706 -0.00172 0.00000 -0.14623 -0.14610 -0.01904 D75 2.24444 -0.00249 0.00000 -0.17298 -0.17294 2.07151 D76 -2.03241 -0.00204 0.00000 -0.15450 -0.15393 -2.18633 D77 -1.95342 -0.00052 0.00000 -0.15901 -0.15888 -2.11230 D78 0.16396 -0.00129 0.00000 -0.18575 -0.18572 -0.02176 D79 2.17030 -0.00084 0.00000 -0.16728 -0.16671 2.00359 D80 2.29631 0.00017 0.00000 -0.15072 -0.15114 2.14516 D81 -1.86950 -0.00060 0.00000 -0.17747 -0.17798 -2.04748 D82 0.13684 -0.00014 0.00000 -0.15899 -0.15897 -0.02213 D83 -0.00558 0.00028 0.00000 0.01699 0.01657 0.01099 D84 -3.13407 0.00005 0.00000 0.00818 0.00762 -3.12645 D85 -0.00025 0.00032 0.00000 -0.02111 -0.02076 -0.02102 D86 -3.13890 -0.00019 0.00000 -0.02750 -0.02702 3.11726 Item Value Threshold Converged? Maximum Force 0.040893 0.000450 NO RMS Force 0.004202 0.000300 NO Maximum Displacement 0.300998 0.001800 NO RMS Displacement 0.062779 0.001200 NO Predicted change in Energy=-5.252691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473296 2.008728 0.538338 2 6 0 0.742997 1.364526 -0.672529 3 6 0 0.347328 1.227943 1.687714 4 6 0 0.493965 -0.159016 1.557732 5 6 0 -1.198863 0.425767 -0.782849 6 6 0 -1.369340 -0.302359 0.410763 7 6 0 1.455853 -0.707800 0.563093 8 6 0 1.609496 0.151861 -0.684047 9 6 0 -0.965650 -0.575824 -1.862986 10 6 0 -1.265008 -1.744982 0.067863 11 8 0 -1.003666 -1.871303 -1.312310 12 8 0 -1.356454 -2.788997 0.693662 13 8 0 -0.763598 -0.509532 -3.065143 14 1 0 0.208007 3.075318 0.552926 15 1 0 0.662156 1.933068 -1.613526 16 1 0 -0.023319 1.667285 2.624733 17 1 0 0.222329 -0.837275 2.382573 18 1 0 -1.651451 1.391031 -1.023572 19 1 0 -1.945158 0.007128 1.285619 20 1 0 2.456375 -0.795184 1.072782 21 1 0 1.157524 -1.753224 0.276176 22 1 0 2.676785 0.500781 -0.768641 23 1 0 1.411121 -0.466318 -1.601481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397831 0.000000 3 C 1.395191 2.397072 0.000000 4 C 2.395559 2.712428 1.400732 0.000000 5 C 2.654696 2.159689 3.022891 2.947195 0.000000 6 C 2.958497 2.900689 2.630471 2.192714 1.408524 7 C 2.888867 2.515843 2.498139 1.488522 3.184973 8 C 2.496624 1.490473 2.894178 2.523218 2.823414 9 C 3.810096 2.846334 4.193442 3.742395 1.491399 10 C 4.163338 3.774826 3.749911 2.798033 2.332432 11 O 4.545432 3.732391 4.520028 3.662236 2.365367 12 O 5.137147 4.850354 4.475134 3.329786 3.541134 13 O 4.566903 3.392126 5.180986 4.803676 2.504617 14 H 1.099185 2.171351 2.172545 3.398871 3.283854 15 H 2.161460 1.102383 3.390354 3.802891 2.534831 16 H 2.171694 3.398652 1.099275 2.177486 3.812464 17 H 3.400577 3.801668 2.182563 1.101901 3.692554 18 H 2.708442 2.420188 3.372356 3.697105 1.092940 19 H 3.227034 3.592082 2.628224 2.459872 2.238476 20 H 3.475651 3.262840 2.986513 2.119183 4.277248 21 H 3.832646 3.285154 3.396499 2.150394 3.379658 22 H 2.972787 2.120101 3.462486 3.257613 3.876400 23 H 3.403556 2.159012 3.849802 3.303973 2.877150 6 7 8 9 10 6 C 0.000000 7 C 2.858199 0.000000 8 C 3.205993 1.522492 0.000000 9 C 2.325443 3.430299 2.924174 0.000000 10 C 1.486482 2.953656 3.525075 2.276999 0.000000 11 O 2.358873 3.304559 3.364004 1.408174 1.410367 12 O 2.502712 3.501071 4.398135 3.404015 1.220637 13 O 3.534369 4.257860 3.426169 1.220819 3.404919 14 H 3.730541 3.983618 3.469997 4.532653 5.063631 15 H 3.636187 3.513091 2.221279 3.001086 4.479853 16 H 3.254678 3.475534 3.988812 5.104816 4.441052 17 H 2.589899 2.202011 3.508102 4.416381 2.897238 18 H 2.237068 4.071601 3.504938 2.245765 3.342925 19 H 1.092118 3.549653 4.066460 3.348580 2.239515 20 H 3.913724 1.126261 2.168075 4.514101 3.969971 21 H 2.916875 1.124381 2.180746 3.235761 2.431485 22 H 4.290356 2.173674 1.126059 3.952720 4.613125 23 H 3.436128 2.178461 1.123914 2.393620 3.403433 11 12 13 14 15 11 O 0.000000 12 O 2.233953 0.000000 13 O 2.232594 4.435770 0.000000 14 H 5.423681 6.071041 5.185131 0.000000 15 H 4.164004 5.629902 3.179034 2.490883 0.000000 16 H 5.383585 5.036341 6.136874 2.515642 4.301552 17 H 4.027957 3.025590 5.545906 4.319283 4.882320 18 H 3.338535 4.528637 2.927188 2.963064 2.448392 19 H 3.341279 2.918099 4.537857 3.819260 4.348835 20 H 4.338039 4.319339 5.250928 4.506240 4.228336 21 H 2.684767 2.750856 4.049924 4.928792 4.171942 22 H 4.412265 5.406292 4.258038 3.803899 2.612280 23 H 2.808701 4.280420 2.621751 4.316496 2.513592 16 17 18 19 20 16 H 0.000000 17 H 2.528202 0.000000 18 H 4.004654 4.480873 0.000000 19 H 2.871029 2.571832 2.708102 0.000000 20 H 3.823766 2.590036 5.103770 4.479117 0.000000 21 H 4.313929 2.480012 4.412031 3.707350 1.799843 22 H 4.490688 4.212470 4.426190 5.081932 2.262509 23 H 4.946793 4.174149 3.628095 4.452427 2.890050 21 22 23 21 H 0.000000 22 H 2.912101 0.000000 23 H 2.290422 1.797445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325244 0.611533 -0.701721 2 6 0 -1.402962 1.345064 0.050117 3 6 0 -2.291499 -0.780386 -0.612392 4 6 0 -1.329194 -1.360794 0.223758 5 6 0 0.295097 0.700029 -1.118123 6 6 0 0.292333 -0.708379 -1.100251 7 6 0 -0.933461 -0.669948 1.481465 8 6 0 -0.987411 0.849001 1.392782 9 6 0 1.420580 1.134772 -0.241449 10 6 0 1.421982 -1.142223 -0.236944 11 8 0 2.070774 -0.000944 0.278504 12 8 0 1.885440 -2.220025 0.099958 13 8 0 1.875172 2.215733 0.098064 14 1 0 -2.945033 1.110060 -1.460364 15 1 0 -1.287745 2.423996 -0.144511 16 1 0 -2.881600 -1.399832 -1.302662 17 1 0 -1.130427 -2.444159 0.192188 18 1 0 -0.030523 1.338452 -1.943293 19 1 0 -0.071521 -1.368820 -1.890282 20 1 0 -1.635731 -1.014314 2.291830 21 1 0 0.094160 -1.001405 1.795094 22 1 0 -1.730793 1.241235 2.142143 23 1 0 0.006797 1.284662 1.684211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186733 0.8825730 0.6770717 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6175899636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.003932 0.002884 -0.013097 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499792554472E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 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 0.000609610 -0.001451399 -0.002744055 2 6 -0.000972896 0.001926743 0.002020651 3 6 -0.000272689 -0.008023317 -0.000530526 4 6 -0.001233449 0.008274906 -0.000281425 5 6 0.000941780 -0.001121418 -0.000064395 6 6 -0.000448493 -0.002391380 0.002521640 7 6 0.000473806 -0.000475888 -0.000475428 8 6 -0.001055468 0.001145059 -0.000089518 9 6 -0.000289861 0.001330299 -0.001354090 10 6 0.000246830 -0.000809365 -0.000689840 11 8 -0.000072397 0.000188834 0.000488425 12 8 0.000161018 0.000082496 0.000134831 13 8 -0.000182827 0.000069283 0.000147387 14 1 -0.000016252 0.000163776 0.000543314 15 1 0.001677243 -0.001568654 -0.000963932 16 1 0.000322585 -0.000030500 0.000029896 17 1 -0.000771220 0.000767230 0.000083474 18 1 0.000549092 0.000222167 0.000791781 19 1 0.000628019 0.001176039 0.000104377 20 1 -0.000129104 0.000057388 0.000331996 21 1 -0.000040928 0.000024189 -0.000311109 22 1 -0.000056912 0.000102666 0.000475258 23 1 -0.000067487 0.000340847 -0.000168713 ------------------------------------------------------------------- Cartesian Forces: Max 0.008274906 RMS 0.001648744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007465569 RMS 0.000758195 Search for a saddle point. Step number 21 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 10 13 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09110 -0.00356 0.00221 0.00555 0.00718 Eigenvalues --- 0.00920 0.01150 0.01372 0.01599 0.01870 Eigenvalues --- 0.01910 0.02372 0.02638 0.02780 0.02966 Eigenvalues --- 0.03173 0.03237 0.03540 0.03587 0.03628 Eigenvalues --- 0.03725 0.03892 0.04162 0.04417 0.05434 Eigenvalues --- 0.06181 0.06514 0.06541 0.06872 0.07711 Eigenvalues --- 0.08466 0.09481 0.09706 0.09990 0.10725 Eigenvalues --- 0.11923 0.12995 0.15025 0.15037 0.19388 Eigenvalues --- 0.24565 0.24893 0.27182 0.27892 0.29466 Eigenvalues --- 0.30475 0.32347 0.33076 0.33155 0.33251 Eigenvalues --- 0.33610 0.33946 0.34292 0.35388 0.35550 Eigenvalues --- 0.37160 0.38257 0.43595 0.46680 0.51058 Eigenvalues --- 0.70309 1.20140 1.21184 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R7 D58 1 0.58336 0.56728 -0.17061 -0.16991 -0.14055 D5 D60 R1 D33 R2 1 0.11899 0.11608 -0.11353 -0.11049 0.10558 RFO step: Lambda0=4.815895267D-06 Lambda=-3.59859815D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07713854 RMS(Int)= 0.00329236 Iteration 2 RMS(Cart)= 0.00409167 RMS(Int)= 0.00082283 Iteration 3 RMS(Cart)= 0.00001268 RMS(Int)= 0.00082276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64152 -0.00250 0.00000 -0.01454 -0.01397 2.62754 R2 2.63653 0.00072 0.00000 0.00087 0.00153 2.63806 R3 2.07716 0.00017 0.00000 0.00361 0.00361 2.08077 R4 4.08122 -0.00013 0.00000 -0.05373 -0.05347 4.02775 R5 2.81659 -0.00204 0.00000 0.00864 0.00807 2.82466 R6 2.08320 -0.00011 0.00000 0.00268 0.00268 2.08588 R7 2.64700 -0.00747 0.00000 -0.05692 -0.05687 2.59013 R8 2.07733 -0.00010 0.00000 0.00282 0.00282 2.08015 R9 4.14363 -0.00180 0.00000 -0.09169 -0.09200 4.05163 R10 2.81290 0.00053 0.00000 0.00652 0.00669 2.81959 R11 2.08229 -0.00022 0.00000 0.00007 0.00007 2.08236 R12 2.66172 0.00071 0.00000 0.00138 0.00136 2.66308 R13 2.81834 -0.00049 0.00000 -0.00152 -0.00123 2.81710 R14 2.06536 -0.00021 0.00000 0.00212 0.00212 2.06747 R15 2.80904 0.00049 0.00000 -0.00142 -0.00160 2.80744 R16 2.06380 0.00009 0.00000 -0.00150 -0.00150 2.06230 R17 2.87709 -0.00022 0.00000 -0.00337 -0.00388 2.87322 R18 2.12832 0.00003 0.00000 -0.00058 -0.00058 2.12774 R19 2.12477 0.00007 0.00000 0.00130 0.00130 2.12607 R20 2.12794 -0.00006 0.00000 -0.00019 -0.00019 2.12775 R21 2.12389 -0.00004 0.00000 -0.00147 -0.00147 2.12242 R22 2.66106 0.00050 0.00000 -0.00051 -0.00051 2.66055 R23 2.30701 -0.00017 0.00000 -0.00054 -0.00054 2.30647 R24 2.66521 0.00017 0.00000 -0.00116 -0.00148 2.66373 R25 2.30667 -0.00001 0.00000 0.00028 0.00028 2.30695 A1 2.06364 0.00001 0.00000 -0.00231 -0.00261 2.06103 A2 2.10047 0.00056 0.00000 0.01585 0.01536 2.11584 A3 2.10634 -0.00054 0.00000 -0.02075 -0.02099 2.08535 A4 1.64195 -0.00076 0.00000 0.02702 0.02546 1.66741 A5 2.08728 -0.00034 0.00000 -0.01534 -0.01498 2.07230 A6 2.08013 0.00122 0.00000 0.05936 0.05751 2.13764 A7 1.74028 0.00045 0.00000 -0.03778 -0.03797 1.70231 A8 1.68569 0.00054 0.00000 0.04982 0.04853 1.73422 A9 2.04389 -0.00094 0.00000 -0.05831 -0.05760 1.98630 A10 2.05808 0.00085 0.00000 0.00547 0.00482 2.06289 A11 2.10481 -0.00033 0.00000 -0.01123 -0.01122 2.09359 A12 2.10613 -0.00045 0.00000 0.00049 0.00062 2.10676 A13 1.59511 0.00027 0.00000 0.00443 0.00317 1.59828 A14 2.08829 0.00006 0.00000 0.00984 0.00996 2.09825 A15 2.11089 -0.00042 0.00000 -0.00448 -0.00467 2.10621 A16 1.74721 0.00038 0.00000 0.02035 0.02006 1.76726 A17 1.71311 -0.00072 0.00000 -0.05822 -0.05717 1.65594 A18 2.01813 0.00038 0.00000 0.00737 0.00687 2.02500 A19 1.86527 0.00002 0.00000 0.03065 0.02691 1.89219 A20 1.76024 0.00009 0.00000 0.07857 0.07917 1.83941 A21 1.57049 -0.00017 0.00000 -0.03515 -0.03333 1.53716 A22 1.86032 0.00058 0.00000 0.01095 0.00850 1.86882 A23 2.20568 -0.00035 0.00000 -0.01830 -0.01852 2.18715 A24 2.09251 -0.00020 0.00000 -0.02779 -0.02762 2.06489 A25 1.88244 -0.00053 0.00000 -0.03319 -0.03543 1.84701 A26 1.69558 0.00068 0.00000 0.01251 0.01312 1.70871 A27 1.58129 -0.00028 0.00000 0.01961 0.01930 1.60059 A28 1.87309 -0.00031 0.00000 -0.00531 -0.00469 1.86840 A29 2.20951 -0.00024 0.00000 -0.04046 -0.04089 2.16862 A30 2.09072 0.00069 0.00000 0.04952 0.04939 2.14011 A31 1.98712 -0.00032 0.00000 -0.01044 -0.01029 1.97683 A32 1.87577 -0.00019 0.00000 -0.00107 -0.00105 1.87472 A33 1.91967 0.00030 0.00000 0.00161 0.00153 1.92121 A34 1.90166 0.00017 0.00000 0.00536 0.00584 1.90750 A35 1.92063 0.00003 0.00000 0.00464 0.00405 1.92468 A36 1.85360 0.00003 0.00000 0.00055 0.00054 1.85414 A37 1.97621 -0.00013 0.00000 -0.00085 -0.00169 1.97452 A38 1.87496 0.00003 0.00000 0.00459 0.00474 1.87970 A39 1.92965 -0.00017 0.00000 -0.00962 -0.00926 1.92039 A40 1.90937 -0.00022 0.00000 -0.00983 -0.00896 1.90042 A41 1.91801 0.00040 0.00000 0.01436 0.01402 1.93203 A42 1.85084 0.00010 0.00000 0.00108 0.00098 1.85182 A43 1.90751 -0.00053 0.00000 -0.01288 -0.01414 1.89337 A44 2.34982 0.00016 0.00000 0.00364 0.00411 2.35393 A45 2.02584 0.00036 0.00000 0.00936 0.00982 2.03566 A46 1.90252 -0.00032 0.00000 -0.00208 -0.00429 1.89822 A47 2.35540 0.00001 0.00000 -0.00251 -0.00177 2.35363 A48 2.02526 0.00031 0.00000 0.00474 0.00542 2.03068 A49 1.88104 0.00058 0.00000 0.01121 0.00836 1.88940 D1 1.20297 -0.00008 0.00000 -0.04827 -0.04974 1.15324 D2 -0.60498 -0.00008 0.00000 -0.01713 -0.01739 -0.62237 D3 2.94606 0.00032 0.00000 0.03513 0.03628 2.98235 D4 -1.76905 -0.00016 0.00000 0.00141 0.00044 -1.76860 D5 2.70619 -0.00016 0.00000 0.03255 0.03279 2.73897 D6 -0.02596 0.00023 0.00000 0.08482 0.08646 0.06051 D7 -0.00428 0.00004 0.00000 -0.00458 -0.00459 -0.00887 D8 -2.96705 -0.00031 0.00000 0.02828 0.02826 -2.93879 D9 2.96715 0.00024 0.00000 -0.05073 -0.05022 2.91692 D10 0.00438 -0.00011 0.00000 -0.01787 -0.01738 -0.01300 D11 -0.96971 0.00062 0.00000 0.12333 0.12502 -0.84469 D12 -2.91085 -0.00006 0.00000 0.07003 0.07001 -2.84083 D13 1.26940 0.00018 0.00000 0.09747 0.09821 1.36761 D14 1.14147 0.00017 0.00000 0.10705 0.10826 1.24973 D15 -0.79966 -0.00051 0.00000 0.05374 0.05325 -0.74641 D16 -2.90260 -0.00027 0.00000 0.08118 0.08145 -2.82115 D17 -3.06446 -0.00056 0.00000 0.05079 0.05125 -3.01321 D18 1.27759 -0.00124 0.00000 -0.00251 -0.00375 1.27384 D19 -0.82535 -0.00100 0.00000 0.02493 0.02445 -0.80090 D20 0.59087 -0.00045 0.00000 0.03953 0.03979 0.63067 D21 -1.51925 -0.00011 0.00000 0.04923 0.04881 -1.47043 D22 2.75180 -0.00016 0.00000 0.05041 0.04986 2.80167 D23 -1.16103 0.00027 0.00000 0.03482 0.03637 -1.12466 D24 3.01203 0.00061 0.00000 0.04452 0.04539 3.05742 D25 0.99990 0.00056 0.00000 0.04570 0.04644 1.04634 D26 -2.95185 -0.00034 0.00000 0.01518 0.01636 -2.93549 D27 1.22122 0.00000 0.00000 0.02488 0.02538 1.24659 D28 -0.79092 -0.00005 0.00000 0.02605 0.02643 -0.76449 D29 -1.18916 -0.00074 0.00000 -0.01845 -0.01755 -1.20670 D30 0.59919 -0.00014 0.00000 0.00926 0.00933 0.60853 D31 -2.94094 0.00000 0.00000 0.04777 0.04796 -2.89298 D32 1.77347 -0.00038 0.00000 -0.05258 -0.05192 1.72156 D33 -2.72136 0.00022 0.00000 -0.02487 -0.02503 -2.74640 D34 0.02168 0.00036 0.00000 0.01364 0.01360 0.03528 D35 1.10426 0.00001 0.00000 0.10317 0.10210 1.20635 D36 3.03865 -0.00019 0.00000 0.09382 0.09292 3.13157 D37 -1.14777 0.00053 0.00000 0.14793 0.14764 -1.00013 D38 -0.99823 -0.00016 0.00000 0.08941 0.08825 -0.90998 D39 0.93617 -0.00036 0.00000 0.08005 0.07907 1.01524 D40 3.03293 0.00036 0.00000 0.13416 0.13379 -3.11646 D41 -3.05765 -0.00046 0.00000 0.09265 0.09215 -2.96550 D42 -1.12325 -0.00066 0.00000 0.08329 0.08297 -1.04028 D43 0.97352 0.00006 0.00000 0.13740 0.13768 1.11120 D44 -0.56201 0.00003 0.00000 0.01889 0.01852 -0.54349 D45 1.54580 -0.00009 0.00000 0.01832 0.01870 1.56450 D46 -2.72673 -0.00001 0.00000 0.01922 0.01956 -2.70717 D47 1.13904 0.00059 0.00000 0.03877 0.03718 1.17622 D48 -3.03633 0.00047 0.00000 0.03820 0.03735 -2.99897 D49 -1.02568 0.00055 0.00000 0.03909 0.03822 -0.98746 D50 2.95769 0.00008 0.00000 -0.01497 -0.01577 2.94192 D51 -1.21768 -0.00005 0.00000 -0.01554 -0.01559 -1.23328 D52 0.79297 0.00004 0.00000 -0.01464 -0.01473 0.77824 D53 -0.07652 0.00035 0.00000 -0.12231 -0.12287 -0.19939 D54 -1.88704 -0.00008 0.00000 -0.12094 -0.12181 -2.00885 D55 1.74999 -0.00060 0.00000 -0.14538 -0.14601 1.60398 D56 1.79445 0.00070 0.00000 -0.01732 -0.01710 1.77734 D57 -0.01608 0.00027 0.00000 -0.01595 -0.01604 -0.03211 D58 -2.66223 -0.00025 0.00000 -0.04039 -0.04024 -2.70247 D59 -1.87221 0.00074 0.00000 -0.09202 -0.09160 -1.96381 D60 2.60045 0.00031 0.00000 -0.09065 -0.09053 2.50992 D61 -0.04570 -0.00022 0.00000 -0.11509 -0.11473 -0.16044 D62 1.94864 0.00003 0.00000 0.15379 0.15285 2.10148 D63 -1.19819 0.00007 0.00000 0.18313 0.18263 -1.01556 D64 0.00369 -0.00021 0.00000 0.08572 0.08549 0.08919 D65 3.14005 -0.00017 0.00000 0.11506 0.11528 -3.02785 D66 -2.65367 -0.00017 0.00000 0.15223 0.15163 -2.50204 D67 0.48269 -0.00013 0.00000 0.18157 0.18142 0.66410 D68 -1.91859 0.00014 0.00000 -0.02625 -0.02423 -1.94282 D69 1.22720 0.00012 0.00000 -0.07179 -0.07011 1.15709 D70 0.02350 -0.00025 0.00000 -0.05859 -0.05863 -0.03513 D71 -3.11388 -0.00026 0.00000 -0.10414 -0.10452 3.06479 D72 2.70970 -0.00006 0.00000 -0.06504 -0.06500 2.64470 D73 -0.42769 -0.00007 0.00000 -0.11059 -0.11088 -0.53857 D74 -0.01904 -0.00009 0.00000 -0.04407 -0.04395 -0.06299 D75 2.07151 -0.00030 0.00000 -0.04564 -0.04524 2.02627 D76 -2.18633 -0.00008 0.00000 -0.04183 -0.04130 -2.22763 D77 -2.11230 0.00024 0.00000 -0.03970 -0.04002 -2.15233 D78 -0.02176 0.00003 0.00000 -0.04127 -0.04131 -0.06307 D79 2.00359 0.00025 0.00000 -0.03746 -0.03738 1.96621 D80 2.14516 0.00009 0.00000 -0.04604 -0.04637 2.09879 D81 -2.04748 -0.00011 0.00000 -0.04761 -0.04766 -2.09514 D82 -0.02213 0.00011 0.00000 -0.04380 -0.04373 -0.06586 D83 0.01099 0.00006 0.00000 -0.12219 -0.12237 -0.11138 D84 -3.12645 0.00003 0.00000 -0.14543 -0.14598 3.01075 D85 -0.02102 0.00010 0.00000 0.11182 0.11270 0.09169 D86 3.11726 0.00011 0.00000 0.14767 0.14898 -3.01694 Item Value Threshold Converged? Maximum Force 0.007466 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.291136 0.001800 NO RMS Displacement 0.077141 0.001200 NO Predicted change in Energy=-1.695808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468592 2.008657 0.572752 2 6 0 0.728821 1.417935 -0.658768 3 6 0 0.353526 1.178139 1.688915 4 6 0 0.492748 -0.173308 1.507635 5 6 0 -1.132025 0.386921 -0.789559 6 6 0 -1.358538 -0.279407 0.431370 7 6 0 1.450623 -0.700092 0.492143 8 6 0 1.620749 0.219424 -0.706726 9 6 0 -0.931028 -0.661765 -1.829841 10 6 0 -1.343235 -1.736473 0.141833 11 8 0 -1.156279 -1.921549 -1.242984 12 8 0 -1.416743 -2.749667 0.818848 13 8 0 -0.609536 -0.656237 -3.007259 14 1 0 0.154203 3.061378 0.645891 15 1 0 0.688770 1.981740 -1.606868 16 1 0 -0.037563 1.580956 2.635742 17 1 0 0.184515 -0.880766 2.294247 18 1 0 -1.592993 1.332936 -1.088774 19 1 0 -1.908997 0.147717 1.271338 20 1 0 2.444961 -0.832345 1.003580 21 1 0 1.131424 -1.724974 0.155240 22 1 0 2.685020 0.585748 -0.736947 23 1 0 1.457706 -0.343348 -1.664920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390436 0.000000 3 C 1.396002 2.389554 0.000000 4 C 2.373934 2.698349 1.370640 0.000000 5 C 2.654787 2.131395 2.995951 2.868945 0.000000 6 C 2.931490 2.902833 2.576243 2.144030 1.409243 7 C 2.882395 2.516274 2.482666 1.492062 3.081303 8 C 2.483120 1.494746 2.874732 2.515953 2.759109 9 C 3.855196 2.907174 4.173364 3.661212 1.490748 10 C 4.182632 3.858066 3.710448 2.771234 2.328283 11 O 4.624243 3.879055 4.525882 3.652608 2.352704 12 O 5.124129 4.914845 4.395285 3.279971 3.536414 13 O 4.591350 3.407168 5.132881 4.672528 2.505866 14 H 1.101096 2.175598 2.161995 3.364582 3.296608 15 H 2.190878 1.103800 3.408864 3.792465 2.554748 16 H 2.166807 3.386402 1.100770 2.152045 3.788965 17 H 3.375354 3.781613 2.152692 1.101936 3.584713 18 H 2.732654 2.362827 3.395358 3.655192 1.094059 19 H 3.099040 3.506686 2.520943 2.434599 2.215445 20 H 3.487541 3.282118 2.980911 2.121211 4.182916 21 H 3.814927 3.271479 3.374218 2.155121 3.236657 22 H 2.941519 2.127290 3.416372 3.228061 3.822582 23 H 3.393737 2.155396 3.844781 3.320416 2.829533 6 7 8 9 10 6 C 0.000000 7 C 2.841136 0.000000 8 C 3.228041 1.520441 0.000000 9 C 2.332817 3.326460 2.923943 0.000000 10 C 1.485634 3.000407 3.651135 2.283070 0.000000 11 O 2.353933 3.361333 3.547284 1.407905 1.409583 12 O 2.501142 3.539672 4.513229 3.407464 1.220785 13 O 3.539374 4.061033 3.321656 1.220533 3.409106 14 H 3.673588 3.981583 3.472325 4.600953 5.051314 15 H 3.668606 3.489770 2.187373 3.108309 4.583897 16 H 3.172568 3.465962 3.971884 5.076368 4.350827 17 H 2.492581 2.209807 3.504144 4.277908 2.774733 18 H 2.228330 3.986991 3.422574 2.228499 3.316330 19 H 1.091323 3.551474 4.046849 3.350969 2.268489 20 H 3.885843 1.125952 2.170413 4.410745 3.988795 21 H 2.892373 1.125067 2.182454 3.053632 2.474722 22 H 4.296955 2.165130 1.125958 3.978255 4.731999 23 H 3.511374 2.186376 1.123134 2.415499 3.612538 11 12 13 14 15 11 O 0.000000 12 O 2.237135 0.000000 13 O 2.238886 4.435440 0.000000 14 H 5.487693 6.022129 5.267776 0.000000 15 H 4.332700 5.718698 3.256627 2.554663 0.000000 16 H 5.344491 4.894644 6.097183 2.487556 4.322954 17 H 3.923387 2.869428 5.365342 4.272997 4.864866 18 H 3.287274 4.509738 2.933356 3.008201 2.428130 19 H 3.342194 2.973533 4.543273 3.624555 4.289068 20 H 4.382048 4.315438 5.044581 4.531733 4.221105 21 H 2.688356 2.825513 3.764909 4.909671 4.128038 22 H 4.614997 5.510894 4.189384 3.800793 2.586614 23 H 3.082478 4.496880 2.484605 4.316379 2.449626 16 17 18 19 20 16 H 0.000000 17 H 2.495198 0.000000 18 H 4.043872 4.416429 0.000000 19 H 2.723608 2.546942 2.659836 0.000000 20 H 3.827649 2.603417 5.037009 4.470925 0.000000 21 H 4.295183 2.486900 4.280284 3.741231 1.800513 22 H 4.447239 4.194202 4.357003 5.032899 2.257887 23 H 4.943124 4.193428 3.528263 4.494157 2.886985 21 22 23 21 H 0.000000 22 H 2.923884 0.000000 23 H 2.308318 1.797402 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378637 0.358932 -0.752806 2 6 0 -1.544249 1.262358 -0.104014 3 6 0 -2.191340 -1.002386 -0.506725 4 6 0 -1.189387 -1.373433 0.351801 5 6 0 0.237403 0.648420 -1.099827 6 6 0 0.316121 -0.757554 -1.044982 7 6 0 -0.857755 -0.522341 1.531594 8 6 0 -1.103300 0.958822 1.291585 9 6 0 1.356920 1.182115 -0.272675 10 6 0 1.507131 -1.095484 -0.223759 11 8 0 2.147217 0.100291 0.160086 12 8 0 1.997941 -2.131575 0.195689 13 8 0 1.696828 2.292654 0.102644 14 1 0 -3.022744 0.675037 -1.588040 15 1 0 -1.527503 2.337664 -0.352632 16 1 0 -2.695916 -1.749583 -1.138225 17 1 0 -0.849564 -2.420543 0.400219 18 1 0 -0.090523 1.230165 -1.966431 19 1 0 -0.077322 -1.425230 -1.813355 20 1 0 -1.498065 -0.871333 2.389484 21 1 0 0.208976 -0.694983 1.844729 22 1 0 -1.912192 1.312119 1.990623 23 1 0 -0.188475 1.559034 1.545106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2310502 0.8847511 0.6756591 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2813502800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998908 0.033957 -0.000809 -0.032073 Ang= 5.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.470396841202E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9990 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 -0.005812551 0.007523864 0.004953925 2 6 0.005828056 -0.009867274 -0.009180583 3 6 -0.004029538 0.030613024 0.004194134 4 6 0.000617237 -0.031865076 -0.003728563 5 6 -0.001190904 0.009335299 -0.008078864 6 6 0.002288270 -0.001240881 0.002267146 7 6 -0.000017785 -0.002158657 0.000878044 8 6 0.001757015 0.001132015 0.000557475 9 6 -0.000149598 0.001112136 0.002095783 10 6 0.000460000 -0.000143646 0.001242998 11 8 0.003887506 -0.004323893 -0.000981059 12 8 -0.001822708 0.000548717 -0.001323080 13 8 -0.002510157 -0.001064582 0.000231193 14 1 0.002411280 0.000069280 -0.000783221 15 1 -0.002515806 0.001925770 0.002568466 16 1 0.001385055 0.001022633 0.000811482 17 1 0.002545900 -0.001629147 0.002301242 18 1 -0.000390551 0.001312506 0.000715682 19 1 -0.002461402 -0.003040895 0.001266797 20 1 -0.000117853 0.000051646 -0.000065492 21 1 -0.000351732 0.000829339 -0.000093140 22 1 -0.000055554 0.000565106 -0.000129953 23 1 0.000245822 -0.000707286 0.000279588 ------------------------------------------------------------------- Cartesian Forces: Max 0.031865076 RMS 0.006167188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030750543 RMS 0.002877786 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09163 -0.00104 0.00325 0.00673 0.00725 Eigenvalues --- 0.00926 0.01154 0.01400 0.01602 0.01913 Eigenvalues --- 0.01927 0.02511 0.02652 0.02786 0.02970 Eigenvalues --- 0.03199 0.03418 0.03540 0.03591 0.03628 Eigenvalues --- 0.03734 0.03927 0.04145 0.04405 0.05433 Eigenvalues --- 0.06184 0.06510 0.06545 0.06875 0.07724 Eigenvalues --- 0.08472 0.09446 0.09666 0.09950 0.10716 Eigenvalues --- 0.11943 0.12993 0.15018 0.15039 0.19043 Eigenvalues --- 0.24432 0.24987 0.27130 0.27869 0.29227 Eigenvalues --- 0.30495 0.32370 0.33073 0.33144 0.33252 Eigenvalues --- 0.33613 0.33930 0.34138 0.35387 0.35561 Eigenvalues --- 0.37164 0.38347 0.43768 0.47398 0.51058 Eigenvalues --- 0.70450 1.20111 1.21183 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R7 D58 1 -0.58970 -0.57000 0.17155 0.16306 0.13068 D60 R1 D5 D33 R2 1 -0.12846 0.11535 -0.11466 0.10645 -0.10626 RFO step: Lambda0=6.712438686D-04 Lambda=-5.54556657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09440565 RMS(Int)= 0.00366539 Iteration 2 RMS(Cart)= 0.00466470 RMS(Int)= 0.00103082 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00103080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62754 0.00944 0.00000 -0.00098 -0.00048 2.62706 R2 2.63806 0.00054 0.00000 0.00622 0.00707 2.64513 R3 2.08077 -0.00067 0.00000 -0.00242 -0.00242 2.07835 R4 4.02775 0.00044 0.00000 0.07003 0.06984 4.09760 R5 2.82466 0.00197 0.00000 -0.00731 -0.00779 2.81687 R6 2.08588 -0.00113 0.00000 -0.00149 -0.00149 2.08439 R7 2.59013 0.03075 0.00000 0.03351 0.03381 2.62395 R8 2.08015 0.00058 0.00000 -0.00242 -0.00242 2.07774 R9 4.05163 0.00159 0.00000 0.05286 0.05278 4.10441 R10 2.81959 -0.00003 0.00000 -0.00142 -0.00126 2.81833 R11 2.08236 0.00198 0.00000 -0.00056 -0.00056 2.08180 R12 2.66308 0.00757 0.00000 0.00173 0.00117 2.66426 R13 2.81710 0.00097 0.00000 -0.00141 -0.00154 2.81557 R14 2.06747 0.00110 0.00000 -0.00171 -0.00171 2.06576 R15 2.80744 0.00108 0.00000 0.00524 0.00531 2.81275 R16 2.06230 0.00103 0.00000 0.00165 0.00165 2.06396 R17 2.87322 0.00258 0.00000 0.00182 0.00142 2.87464 R18 2.12774 -0.00014 0.00000 0.00077 0.00077 2.12852 R19 2.12607 -0.00063 0.00000 -0.00216 -0.00216 2.12391 R20 2.12775 0.00013 0.00000 0.00030 0.00030 2.12805 R21 2.12242 0.00008 0.00000 0.00064 0.00064 2.12306 R22 2.66055 0.00177 0.00000 0.00326 0.00328 2.66383 R23 2.30647 -0.00089 0.00000 -0.00001 -0.00001 2.30646 R24 2.66373 0.00042 0.00000 0.00060 0.00074 2.66446 R25 2.30695 -0.00108 0.00000 -0.00038 -0.00038 2.30657 A1 2.06103 0.00050 0.00000 0.00504 0.00428 2.06532 A2 2.11584 -0.00114 0.00000 -0.00696 -0.00701 2.10882 A3 2.08535 0.00090 0.00000 0.01001 0.00994 2.09529 A4 1.66741 0.00166 0.00000 -0.03376 -0.03508 1.63232 A5 2.07230 0.00162 0.00000 0.01724 0.01731 2.08961 A6 2.13764 -0.00373 0.00000 -0.02602 -0.02699 2.11065 A7 1.70231 -0.00098 0.00000 0.01930 0.01848 1.72080 A8 1.73422 -0.00045 0.00000 -0.02278 -0.02194 1.71227 A9 1.98630 0.00198 0.00000 0.02633 0.02642 2.01271 A10 2.06289 -0.00397 0.00000 -0.00143 -0.00230 2.06060 A11 2.09359 0.00139 0.00000 0.00555 0.00556 2.09915 A12 2.10676 0.00266 0.00000 0.00276 0.00293 2.10969 A13 1.59828 -0.00043 0.00000 0.01391 0.01247 1.61075 A14 2.09825 -0.00161 0.00000 -0.01175 -0.01149 2.08676 A15 2.10621 0.00168 0.00000 0.00720 0.00705 2.11326 A16 1.76726 -0.00053 0.00000 -0.01599 -0.01669 1.75057 A17 1.65594 0.00188 0.00000 0.02798 0.02951 1.68545 A18 2.02500 -0.00033 0.00000 -0.00427 -0.00459 2.02041 A19 1.89219 0.00035 0.00000 -0.00974 -0.01471 1.87748 A20 1.83941 0.00083 0.00000 -0.07053 -0.06832 1.77108 A21 1.53716 0.00008 0.00000 0.01387 0.01607 1.55322 A22 1.86882 -0.00292 0.00000 0.00048 -0.00070 1.86812 A23 2.18715 0.00129 0.00000 0.01179 0.01156 2.19872 A24 2.06489 0.00113 0.00000 0.02517 0.02459 2.08948 A25 1.84701 0.00054 0.00000 0.03029 0.02607 1.87309 A26 1.70871 -0.00056 0.00000 0.02187 0.02355 1.73225 A27 1.60059 0.00053 0.00000 -0.02898 -0.02746 1.57314 A28 1.86840 0.00003 0.00000 -0.00107 -0.00103 1.86737 A29 2.16862 0.00090 0.00000 0.02329 0.02328 2.19190 A30 2.14011 -0.00126 0.00000 -0.03257 -0.03255 2.10756 A31 1.97683 0.00101 0.00000 0.00697 0.00602 1.98285 A32 1.87472 -0.00018 0.00000 -0.00668 -0.00631 1.86841 A33 1.92121 -0.00049 0.00000 0.00157 0.00179 1.92300 A34 1.90750 -0.00030 0.00000 -0.00800 -0.00708 1.90042 A35 1.92468 -0.00041 0.00000 0.00005 -0.00030 1.92438 A36 1.85414 0.00034 0.00000 0.00573 0.00559 1.85973 A37 1.97452 0.00212 0.00000 0.00779 0.00625 1.98077 A38 1.87970 -0.00122 0.00000 -0.00393 -0.00361 1.87609 A39 1.92039 0.00008 0.00000 0.00339 0.00403 1.92442 A40 1.90042 0.00040 0.00000 0.00179 0.00305 1.90347 A41 1.93203 -0.00182 0.00000 -0.00902 -0.00935 1.92268 A42 1.85182 0.00035 0.00000 -0.00040 -0.00064 1.85118 A43 1.89337 0.00273 0.00000 0.00941 0.00788 1.90125 A44 2.35393 0.00005 0.00000 -0.00330 -0.00262 2.35131 A45 2.03566 -0.00277 0.00000 -0.00571 -0.00503 2.03063 A46 1.89822 0.00121 0.00000 0.00588 0.00457 1.90279 A47 2.35363 0.00012 0.00000 -0.00249 -0.00201 2.35162 A48 2.03068 -0.00132 0.00000 -0.00240 -0.00194 2.02874 A49 1.88940 -0.00090 0.00000 -0.00230 -0.00417 1.88523 D1 1.15324 0.00052 0.00000 0.03198 0.02967 1.18291 D2 -0.62237 0.00035 0.00000 0.02550 0.02538 -0.59699 D3 2.98235 0.00011 0.00000 -0.02578 -0.02564 2.95671 D4 -1.76860 -0.00091 0.00000 -0.01112 -0.01270 -1.78131 D5 2.73897 -0.00109 0.00000 -0.01760 -0.01699 2.72198 D6 0.06051 -0.00133 0.00000 -0.06888 -0.06801 -0.00751 D7 -0.00887 -0.00049 0.00000 0.01602 0.01597 0.00711 D8 -2.93879 -0.00124 0.00000 -0.02035 -0.01984 -2.95863 D9 2.91692 0.00066 0.00000 0.05615 0.05582 2.97274 D10 -0.01300 -0.00009 0.00000 0.01978 0.02001 0.00701 D11 -0.84469 -0.00426 0.00000 -0.14636 -0.14521 -0.98990 D12 -2.84083 -0.00147 0.00000 -0.10793 -0.10735 -2.94818 D13 1.36761 -0.00277 0.00000 -0.13030 -0.12972 1.23789 D14 1.24973 -0.00243 0.00000 -0.13208 -0.13163 1.11810 D15 -0.74641 0.00035 0.00000 -0.09364 -0.09376 -0.84017 D16 -2.82115 -0.00094 0.00000 -0.11601 -0.11614 -2.93729 D17 -3.01321 -0.00072 0.00000 -0.10513 -0.10487 -3.11807 D18 1.27384 0.00207 0.00000 -0.06670 -0.06700 1.20684 D19 -0.80090 0.00077 0.00000 -0.08907 -0.08937 -0.89028 D20 0.63067 0.00198 0.00000 -0.07640 -0.07609 0.55457 D21 -1.47043 0.00100 0.00000 -0.08080 -0.08133 -1.55176 D22 2.80167 0.00122 0.00000 -0.07992 -0.08067 2.72099 D23 -1.12466 0.00023 0.00000 -0.05240 -0.05013 -1.17479 D24 3.05742 -0.00075 0.00000 -0.05680 -0.05537 3.00206 D25 1.04634 -0.00053 0.00000 -0.05592 -0.05471 0.99163 D26 -2.93549 0.00073 0.00000 -0.04271 -0.04142 -2.97692 D27 1.24659 -0.00025 0.00000 -0.04711 -0.04666 1.19994 D28 -0.76449 -0.00003 0.00000 -0.04624 -0.04601 -0.81049 D29 -1.20670 0.00095 0.00000 0.00112 0.00299 -1.20371 D30 0.60853 -0.00021 0.00000 -0.01119 -0.01100 0.59752 D31 -2.89298 -0.00114 0.00000 -0.04057 -0.03998 -2.93296 D32 1.72156 0.00154 0.00000 0.03812 0.03935 1.76091 D33 -2.74640 0.00038 0.00000 0.02581 0.02536 -2.72104 D34 0.03528 -0.00055 0.00000 -0.00357 -0.00362 0.03166 D35 1.20635 -0.00120 0.00000 -0.12884 -0.13001 1.07634 D36 3.13157 -0.00123 0.00000 -0.11459 -0.11515 3.01642 D37 -1.00013 -0.00249 0.00000 -0.15033 -0.15077 -1.15090 D38 -0.90998 0.00065 0.00000 -0.11775 -0.11864 -1.02862 D39 1.01524 0.00061 0.00000 -0.10350 -0.10378 0.91146 D40 -3.11646 -0.00064 0.00000 -0.13924 -0.13940 3.02733 D41 -2.96550 0.00059 0.00000 -0.11764 -0.11821 -3.08371 D42 -1.04028 0.00056 0.00000 -0.10339 -0.10334 -1.14363 D43 1.11120 -0.00070 0.00000 -0.13913 -0.13896 0.97224 D44 -0.54349 0.00027 0.00000 -0.04417 -0.04443 -0.58793 D45 1.56450 0.00040 0.00000 -0.05445 -0.05391 1.51059 D46 -2.70717 0.00045 0.00000 -0.05053 -0.04985 -2.75702 D47 1.17622 -0.00104 0.00000 -0.04087 -0.04303 1.13319 D48 -2.99897 -0.00091 0.00000 -0.05115 -0.05251 -3.05148 D49 -0.98746 -0.00086 0.00000 -0.04723 -0.04845 -1.03591 D50 2.94192 0.00074 0.00000 -0.01849 -0.01938 2.92253 D51 -1.23328 0.00087 0.00000 -0.02877 -0.02886 -1.26214 D52 0.77824 0.00092 0.00000 -0.02485 -0.02480 0.75344 D53 -0.19939 0.00006 0.00000 0.15329 0.15304 -0.04635 D54 -2.00885 0.00046 0.00000 0.11779 0.11688 -1.89196 D55 1.60398 0.00156 0.00000 0.14964 0.14861 1.75259 D56 1.77734 -0.00026 0.00000 0.06728 0.06787 1.84522 D57 -0.03211 0.00014 0.00000 0.03177 0.03171 -0.00040 D58 -2.70247 0.00124 0.00000 0.06362 0.06343 -2.63903 D59 -1.96381 -0.00094 0.00000 0.13708 0.13806 -1.82575 D60 2.50992 -0.00053 0.00000 0.10158 0.10189 2.61181 D61 -0.16044 0.00057 0.00000 0.13342 0.13362 -0.02682 D62 2.10148 -0.00132 0.00000 -0.12886 -0.13142 1.97007 D63 -1.01556 -0.00143 0.00000 -0.15051 -0.15252 -1.16807 D64 0.08919 -0.00080 0.00000 -0.08485 -0.08446 0.00472 D65 -3.02785 -0.00090 0.00000 -0.10651 -0.10556 -3.13342 D66 -2.50204 -0.00038 0.00000 -0.14432 -0.14490 -2.64694 D67 0.66410 -0.00048 0.00000 -0.16597 -0.16600 0.49810 D68 -1.94282 0.00024 0.00000 -0.00897 -0.00583 -1.94866 D69 1.15709 0.00056 0.00000 0.02300 0.02550 1.18260 D70 -0.03513 0.00062 0.00000 0.03154 0.03109 -0.00405 D71 3.06479 0.00093 0.00000 0.06351 0.06242 3.12721 D72 2.64470 0.00025 0.00000 0.01871 0.01918 2.66389 D73 -0.53857 0.00057 0.00000 0.05068 0.05052 -0.48804 D74 -0.06299 0.00022 0.00000 0.08493 0.08508 0.02210 D75 2.02627 0.00031 0.00000 0.08618 0.08665 2.11292 D76 -2.22763 -0.00007 0.00000 0.08162 0.08236 -2.14527 D77 -2.15233 0.00001 0.00000 0.09443 0.09410 -2.05823 D78 -0.06307 0.00009 0.00000 0.09567 0.09566 0.03259 D79 1.96621 -0.00028 0.00000 0.09112 0.09138 2.05759 D80 2.09879 0.00001 0.00000 0.09215 0.09166 2.19045 D81 -2.09514 0.00009 0.00000 0.09340 0.09322 -2.00191 D82 -0.06586 -0.00028 0.00000 0.08884 0.08894 0.02308 D83 -0.11138 0.00109 0.00000 0.10506 0.10412 -0.00726 D84 3.01075 0.00120 0.00000 0.12222 0.12085 3.13160 D85 0.09169 -0.00119 0.00000 -0.08581 -0.08467 0.00701 D86 -3.01694 -0.00147 0.00000 -0.11105 -0.10945 -3.12639 Item Value Threshold Converged? Maximum Force 0.030751 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.365540 0.001800 NO RMS Displacement 0.094377 0.001200 NO Predicted change in Energy=-3.385239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482850 2.011640 0.525861 2 6 0 0.756624 1.367617 -0.675341 3 6 0 0.337759 1.232295 1.679488 4 6 0 0.484237 -0.143410 1.561138 5 6 0 -1.190695 0.417990 -0.764334 6 6 0 -1.354684 -0.328623 0.420314 7 6 0 1.462747 -0.697628 0.581534 8 6 0 1.603182 0.140721 -0.680001 9 6 0 -0.993839 -0.558721 -1.872119 10 6 0 -1.259871 -1.765918 0.045278 11 8 0 -1.047857 -1.865034 -1.345135 12 8 0 -1.315142 -2.819443 0.659164 13 8 0 -0.802971 -0.467015 -3.074137 14 1 0 0.219252 3.079218 0.545662 15 1 0 0.708530 1.911201 -1.633900 16 1 0 -0.045790 1.681166 2.607003 17 1 0 0.192555 -0.819021 2.380946 18 1 0 -1.635635 1.394004 -0.975077 19 1 0 -1.931088 -0.016199 1.293840 20 1 0 2.460768 -0.743704 1.101650 21 1 0 1.190118 -1.755518 0.317438 22 1 0 2.675046 0.469472 -0.785658 23 1 0 1.378625 -0.483471 -1.586726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390182 0.000000 3 C 1.399745 2.395618 0.000000 4 C 2.390824 2.712791 1.388533 0.000000 5 C 2.646711 2.168355 2.995251 2.920340 0.000000 6 C 2.977331 2.921526 2.624185 2.171961 1.409863 7 C 2.881567 2.518647 2.489117 1.491396 3.177533 8 C 2.491904 1.490622 2.891370 2.521007 2.808868 9 C 3.812830 2.864817 4.194616 3.760910 1.489934 10 C 4.187838 3.795338 3.769927 2.823522 2.330174 11 O 4.568621 3.762288 4.545517 3.709141 2.360071 12 O 5.156540 4.858456 4.493297 3.348503 3.538758 13 O 4.555991 3.398887 5.175507 4.821555 2.503748 14 H 1.099818 2.170068 2.170422 3.389209 3.284231 15 H 2.173842 1.103010 3.402488 3.805259 2.567661 16 H 2.172515 3.393518 1.099490 2.168834 3.777874 17 H 3.396800 3.800059 2.172792 1.101642 3.651898 18 H 2.668758 2.411108 3.311669 3.645529 1.093155 19 H 3.244845 3.607827 2.618229 2.433397 2.229973 20 H 3.440293 3.243375 2.957302 2.116166 4.261997 21 H 3.838639 3.305677 3.392451 2.154983 3.400388 22 H 2.983972 2.121126 3.481632 3.268444 3.866143 23 H 3.389841 2.155003 3.833460 3.290079 2.844358 6 7 8 9 10 6 C 0.000000 7 C 2.846062 0.000000 8 C 3.190603 1.521191 0.000000 9 C 2.332038 3.474841 2.941918 0.000000 10 C 1.488442 2.973460 3.515448 2.281339 0.000000 11 O 2.360405 3.373132 3.390201 1.409640 1.409972 12 O 2.502558 3.496397 4.367213 3.409031 1.220584 13 O 3.540441 4.307039 3.448304 1.220528 3.409788 14 H 3.755845 3.976447 3.471639 4.533415 5.090534 15 H 3.673345 3.504708 2.201118 3.009207 4.496160 16 H 3.245622 3.469419 3.987039 5.096903 4.463051 17 H 2.545293 2.205903 3.504336 4.423103 2.908866 18 H 2.234613 4.049436 3.485358 2.242704 3.341771 19 H 1.092199 3.534096 4.051140 3.346051 2.251879 20 H 3.897972 1.126362 2.166090 4.561999 4.000500 21 H 2.919354 1.123924 2.182025 3.316044 2.465081 22 H 4.281361 2.168181 1.126115 3.962108 4.601196 23 H 3.394579 2.180434 1.123473 2.390753 3.357048 11 12 13 14 15 11 O 0.000000 12 O 2.235968 0.000000 13 O 2.236934 4.442271 0.000000 14 H 5.443006 6.096019 5.169492 0.000000 15 H 4.174714 5.633151 3.164622 2.520743 0.000000 16 H 5.403617 5.065650 6.120731 2.504780 4.313603 17 H 4.064043 3.039633 5.556339 4.308741 4.882554 18 H 3.332231 4.530629 2.926222 2.931415 2.489307 19 H 3.341030 2.939452 4.533774 3.842569 4.387951 20 H 4.422057 4.331511 5.307141 4.466346 4.195485 21 H 2.790103 2.743181 4.139495 4.936531 4.181444 22 H 4.429779 5.368993 4.267405 3.822841 2.581720 23 H 2.802659 4.213926 2.640459 4.310914 2.487109 16 17 18 19 20 16 H 0.000000 17 H 2.521676 0.000000 18 H 3.929550 4.416180 0.000000 19 H 2.856535 2.517177 2.687741 0.000000 20 H 3.798542 2.605199 5.065877 4.455850 0.000000 21 H 4.310496 2.475929 4.424360 3.704121 1.803693 22 H 4.514566 4.224969 4.412778 5.077072 2.253807 23 H 4.929704 4.154730 3.603442 4.412506 2.909660 21 22 23 21 H 0.000000 22 H 2.893513 0.000000 23 H 2.297712 1.797365 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323943 0.646606 -0.686313 2 6 0 -1.407681 1.351900 0.085458 3 6 0 -2.291209 -0.752104 -0.643602 4 6 0 -1.348650 -1.358740 0.175911 5 6 0 0.290799 0.697936 -1.093212 6 6 0 0.294696 -0.711913 -1.088384 7 6 0 -0.966209 -0.709828 1.463123 8 6 0 -0.983044 0.810259 1.407678 9 6 0 1.430531 1.140497 -0.241710 10 6 0 1.436297 -1.140825 -0.235014 11 8 0 2.100552 0.003169 0.252904 12 8 0 1.887081 -2.218539 0.118756 13 8 0 1.877471 2.223682 0.099821 14 1 0 -2.942523 1.160385 -1.436638 15 1 0 -1.276553 2.439537 -0.042918 16 1 0 -2.877261 -1.342449 -1.362570 17 1 0 -1.144517 -2.438986 0.105100 18 1 0 -0.055004 1.336376 -1.910404 19 1 0 -0.070788 -1.351274 -1.894943 20 1 0 -1.705975 -1.054564 2.239392 21 1 0 0.042542 -1.075923 1.797192 22 1 0 -1.704741 1.198461 2.180068 23 1 0 0.024470 1.219228 1.690257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209272 0.8777762 0.6725205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3041767309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998634 -0.040403 0.001792 0.033068 Ang= -5.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501434990891E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9989 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 -0.001701626 0.001701154 0.003384533 2 6 0.002796615 -0.002627829 -0.003137857 3 6 -0.000728872 0.005366858 -0.000909229 4 6 0.001204530 -0.005413886 -0.001419492 5 6 -0.002636641 0.000293485 -0.000544902 6 6 -0.000762776 0.000045478 -0.002560173 7 6 -0.000463056 -0.000128798 0.001122640 8 6 0.000417693 0.000159782 -0.000036385 9 6 0.000584324 0.000509151 0.001514442 10 6 0.001211462 0.000565256 0.000317202 11 8 0.000636032 -0.000246901 -0.000089380 12 8 -0.000479850 0.000221185 -0.000670492 13 8 -0.000624436 -0.000648434 0.000431564 14 1 0.000207532 0.000021380 -0.000062494 15 1 -0.000722800 0.000234612 0.000730386 16 1 0.000204162 0.000267528 0.000122482 17 1 0.000483121 0.000154560 0.000944741 18 1 0.000406596 0.000257018 0.000518554 19 1 0.000227971 -0.000523135 0.000593229 20 1 -0.000082020 -0.000611671 0.000115953 21 1 -0.000258885 0.000324788 -0.000243126 22 1 0.000019225 0.000306662 0.000083379 23 1 0.000061699 -0.000228245 -0.000205575 ------------------------------------------------------------------- Cartesian Forces: Max 0.005413886 RMS 0.001384913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004996377 RMS 0.000573173 Search for a saddle point. Step number 23 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 10 11 13 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08950 -0.00131 0.00220 0.00622 0.00691 Eigenvalues --- 0.00913 0.01145 0.01380 0.01586 0.01907 Eigenvalues --- 0.01998 0.02483 0.02681 0.02759 0.02963 Eigenvalues --- 0.03207 0.03402 0.03540 0.03606 0.03641 Eigenvalues --- 0.03733 0.03927 0.04155 0.04529 0.05415 Eigenvalues --- 0.06062 0.06476 0.06530 0.06872 0.07703 Eigenvalues --- 0.08444 0.09537 0.09751 0.10012 0.10739 Eigenvalues --- 0.11935 0.12934 0.15034 0.15133 0.19519 Eigenvalues --- 0.24625 0.25110 0.27370 0.28113 0.29454 Eigenvalues --- 0.30508 0.32437 0.33081 0.33167 0.33254 Eigenvalues --- 0.33622 0.34001 0.34260 0.35388 0.35577 Eigenvalues --- 0.37175 0.38405 0.43942 0.47853 0.51195 Eigenvalues --- 0.70534 1.20137 1.21204 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R7 D58 1 0.59768 0.56984 -0.17161 -0.16332 -0.12955 D60 R1 D5 R2 D33 1 0.12518 -0.11442 0.11312 0.10744 -0.10726 RFO step: Lambda0=5.763413197D-07 Lambda=-1.55663872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05560691 RMS(Int)= 0.00191562 Iteration 2 RMS(Cart)= 0.00230355 RMS(Int)= 0.00058543 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00058542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62706 0.00318 0.00000 -0.01590 -0.01594 2.61112 R2 2.64513 -0.00144 0.00000 0.00630 0.00593 2.65106 R3 2.07835 -0.00003 0.00000 -0.00122 -0.00122 2.07713 R4 4.09760 0.00083 0.00000 -0.02783 -0.02770 4.06990 R5 2.81687 0.00032 0.00000 0.00660 0.00689 2.82376 R6 2.08439 -0.00049 0.00000 0.00130 0.00130 2.08569 R7 2.62395 0.00500 0.00000 -0.02145 -0.02176 2.60219 R8 2.07774 0.00014 0.00000 0.00003 0.00003 2.07776 R9 4.10441 0.00060 0.00000 0.02587 0.02572 4.13013 R10 2.81833 -0.00073 0.00000 -0.00052 -0.00049 2.81784 R11 2.08180 0.00048 0.00000 0.00011 0.00011 2.08192 R12 2.66426 -0.00069 0.00000 0.00027 0.00043 2.66469 R13 2.81557 -0.00073 0.00000 0.00541 0.00558 2.82115 R14 2.06576 -0.00004 0.00000 -0.00100 -0.00100 2.06476 R15 2.81275 -0.00041 0.00000 0.00124 0.00119 2.81394 R16 2.06396 0.00020 0.00000 -0.00089 -0.00089 2.06306 R17 2.87464 0.00065 0.00000 -0.00153 -0.00112 2.87352 R18 2.12852 0.00001 0.00000 -0.00141 -0.00141 2.12711 R19 2.12391 -0.00019 0.00000 0.00155 0.00155 2.12546 R20 2.12805 0.00010 0.00000 -0.00005 -0.00005 2.12800 R21 2.12306 0.00028 0.00000 -0.00006 -0.00006 2.12300 R22 2.66383 -0.00053 0.00000 -0.00354 -0.00364 2.66020 R23 2.30646 -0.00057 0.00000 0.00022 0.00022 2.30668 R24 2.66446 -0.00076 0.00000 0.00505 0.00482 2.66928 R25 2.30657 -0.00051 0.00000 0.00000 0.00000 2.30657 A1 2.06532 -0.00033 0.00000 -0.00513 -0.00550 2.05982 A2 2.10882 0.00009 0.00000 0.00197 0.00205 2.11087 A3 2.09529 0.00026 0.00000 0.00672 0.00679 2.10207 A4 1.63232 -0.00004 0.00000 -0.02011 -0.01952 1.61280 A5 2.08961 0.00039 0.00000 -0.00897 -0.00939 2.08022 A6 2.11065 -0.00071 0.00000 -0.00811 -0.00854 2.10211 A7 1.72080 -0.00004 0.00000 0.03989 0.03901 1.75981 A8 1.71227 -0.00010 0.00000 -0.01520 -0.01541 1.69686 A9 2.01271 0.00038 0.00000 0.01551 0.01634 2.02905 A10 2.06060 -0.00033 0.00000 0.00515 0.00448 2.06508 A11 2.09915 -0.00002 0.00000 -0.00086 -0.00068 2.09846 A12 2.10969 0.00036 0.00000 -0.00011 0.00005 2.10973 A13 1.61075 -0.00020 0.00000 0.00974 0.01064 1.62139 A14 2.08676 0.00016 0.00000 0.02539 0.02489 2.11165 A15 2.11326 -0.00010 0.00000 -0.01373 -0.01426 2.09901 A16 1.75057 -0.00005 0.00000 -0.04208 -0.04318 1.70738 A17 1.68545 0.00037 0.00000 0.03503 0.03533 1.72078 A18 2.02041 -0.00010 0.00000 -0.01296 -0.01176 2.00864 A19 1.87748 -0.00004 0.00000 0.02193 0.02084 1.89832 A20 1.77108 -0.00025 0.00000 -0.06191 -0.06117 1.70991 A21 1.55322 0.00014 0.00000 0.00159 0.00180 1.55502 A22 1.86812 -0.00048 0.00000 0.00478 0.00422 1.87233 A23 2.19872 0.00014 0.00000 0.00576 0.00629 2.20501 A24 2.08948 0.00044 0.00000 0.00722 0.00665 2.09612 A25 1.87309 0.00034 0.00000 -0.02259 -0.02350 1.84958 A26 1.73225 -0.00052 0.00000 0.02786 0.02839 1.76064 A27 1.57314 -0.00015 0.00000 -0.00243 -0.00180 1.57134 A28 1.86737 0.00016 0.00000 -0.00395 -0.00455 1.86281 A29 2.19190 0.00011 0.00000 0.01787 0.01864 2.21053 A30 2.10756 -0.00013 0.00000 -0.01495 -0.01499 2.09257 A31 1.98285 0.00009 0.00000 -0.00398 -0.00677 1.97608 A32 1.86841 -0.00007 0.00000 0.01676 0.01772 1.88613 A33 1.92300 0.00000 0.00000 -0.00214 -0.00145 1.92155 A34 1.90042 0.00018 0.00000 0.00736 0.00816 1.90859 A35 1.92438 -0.00016 0.00000 -0.00389 -0.00311 1.92127 A36 1.85973 -0.00004 0.00000 -0.01410 -0.01448 1.84525 A37 1.98077 0.00007 0.00000 0.00064 -0.00192 1.97885 A38 1.87609 -0.00016 0.00000 -0.01320 -0.01264 1.86345 A39 1.92442 0.00004 0.00000 0.00122 0.00222 1.92664 A40 1.90347 0.00020 0.00000 0.00054 0.00136 1.90483 A41 1.92268 -0.00020 0.00000 -0.00165 -0.00101 1.92167 A42 1.85118 0.00005 0.00000 0.01308 0.01270 1.86388 A43 1.90125 0.00067 0.00000 -0.00357 -0.00430 1.89695 A44 2.35131 0.00035 0.00000 -0.00717 -0.00689 2.34442 A45 2.03063 -0.00102 0.00000 0.01079 0.01107 2.04170 A46 1.90279 0.00020 0.00000 0.00137 0.00020 1.90299 A47 2.35162 0.00036 0.00000 -0.00080 -0.00045 2.35116 A48 2.02874 -0.00055 0.00000 -0.00029 0.00007 2.02880 A49 1.88523 -0.00055 0.00000 0.00208 0.00056 1.88578 D1 1.18291 0.00015 0.00000 0.01791 0.01747 1.20038 D2 -0.59699 0.00014 0.00000 -0.01496 -0.01464 -0.61163 D3 2.95671 -0.00013 0.00000 -0.01411 -0.01402 2.94269 D4 -1.78131 -0.00002 0.00000 -0.00551 -0.00597 -1.78727 D5 2.72198 -0.00002 0.00000 -0.03838 -0.03808 2.68390 D6 -0.00751 -0.00029 0.00000 -0.03753 -0.03746 -0.04497 D7 0.00711 -0.00010 0.00000 -0.00932 -0.00949 -0.00239 D8 -2.95863 -0.00020 0.00000 -0.03581 -0.03590 -2.99452 D9 2.97274 0.00004 0.00000 0.01343 0.01333 2.98607 D10 0.00701 -0.00006 0.00000 -0.01307 -0.01307 -0.00606 D11 -0.98990 -0.00082 0.00000 -0.05777 -0.05856 -1.04847 D12 -2.94818 -0.00017 0.00000 -0.04440 -0.04396 -2.99214 D13 1.23789 -0.00062 0.00000 -0.04611 -0.04614 1.19175 D14 1.11810 -0.00044 0.00000 -0.06478 -0.06640 1.05170 D15 -0.84017 0.00022 0.00000 -0.05141 -0.05180 -0.89197 D16 -2.93729 -0.00024 0.00000 -0.05313 -0.05398 -2.99127 D17 -3.11807 -0.00007 0.00000 -0.04287 -0.04395 3.12116 D18 1.20684 0.00058 0.00000 -0.02950 -0.02935 1.17749 D19 -0.89028 0.00013 0.00000 -0.03122 -0.03153 -0.92181 D20 0.55457 0.00023 0.00000 0.08862 0.08878 0.64336 D21 -1.55176 0.00005 0.00000 0.09668 0.09691 -1.45486 D22 2.72099 0.00006 0.00000 0.08787 0.08774 2.80873 D23 -1.17479 0.00020 0.00000 0.09046 0.09089 -1.08391 D24 3.00206 0.00002 0.00000 0.09852 0.09901 3.10107 D25 0.99163 0.00003 0.00000 0.08971 0.08984 1.08147 D26 -2.97692 0.00024 0.00000 0.08282 0.08283 -2.89409 D27 1.19994 0.00005 0.00000 0.09088 0.09095 1.29089 D28 -0.81049 0.00007 0.00000 0.08206 0.08179 -0.72871 D29 -1.20371 0.00016 0.00000 0.00682 0.00737 -1.19634 D30 0.59752 0.00001 0.00000 -0.03193 -0.03246 0.56506 D31 -2.93296 -0.00014 0.00000 -0.03849 -0.03836 -2.97132 D32 1.76091 0.00022 0.00000 0.03341 0.03388 1.79479 D33 -2.72104 0.00007 0.00000 -0.00534 -0.00596 -2.72700 D34 0.03166 -0.00008 0.00000 -0.01190 -0.01186 0.01981 D35 1.07634 -0.00008 0.00000 -0.05335 -0.05248 1.02386 D36 3.01642 -0.00001 0.00000 -0.05325 -0.05357 2.96285 D37 -1.15090 -0.00022 0.00000 -0.06611 -0.06620 -1.21710 D38 -1.02862 -0.00019 0.00000 -0.07526 -0.07378 -1.10239 D39 0.91146 -0.00012 0.00000 -0.07516 -0.07487 0.83659 D40 3.02733 -0.00033 0.00000 -0.08802 -0.08750 2.93983 D41 -3.08371 -0.00016 0.00000 -0.06158 -0.06029 3.13919 D42 -1.14363 -0.00010 0.00000 -0.06148 -0.06139 -1.20501 D43 0.97224 -0.00031 0.00000 -0.07434 -0.07402 0.89823 D44 -0.58793 0.00009 0.00000 0.10636 0.10652 -0.48141 D45 1.51059 0.00032 0.00000 0.12462 0.12481 1.63540 D46 -2.75702 0.00023 0.00000 0.11611 0.11669 -2.64034 D47 1.13319 -0.00014 0.00000 0.09941 0.09877 1.23196 D48 -3.05148 0.00009 0.00000 0.11767 0.11706 -2.93442 D49 -1.03591 0.00000 0.00000 0.10916 0.10894 -0.92697 D50 2.92253 0.00023 0.00000 0.11334 0.11321 3.03575 D51 -1.26214 0.00046 0.00000 0.13160 0.13150 -1.13063 D52 0.75344 0.00037 0.00000 0.12309 0.12338 0.87682 D53 -0.04635 0.00016 0.00000 0.06024 0.06027 0.01392 D54 -1.89196 0.00054 0.00000 0.03973 0.03981 -1.85216 D55 1.75259 0.00030 0.00000 0.04749 0.04749 1.80008 D56 1.84522 -0.00034 0.00000 0.00158 0.00154 1.84675 D57 -0.00040 0.00003 0.00000 -0.01893 -0.01892 -0.01933 D58 -2.63903 -0.00021 0.00000 -0.01117 -0.01124 -2.65027 D59 -1.82575 -0.00006 0.00000 0.03765 0.03758 -1.78818 D60 2.61181 0.00032 0.00000 0.01714 0.01712 2.62893 D61 -0.02682 0.00008 0.00000 0.02489 0.02480 -0.00202 D62 1.97007 -0.00040 0.00000 -0.03759 -0.03815 1.93192 D63 -1.16807 -0.00042 0.00000 -0.05927 -0.05973 -1.22780 D64 0.00472 -0.00008 0.00000 -0.03764 -0.03744 -0.03271 D65 -3.13342 -0.00011 0.00000 -0.05932 -0.05902 3.09075 D66 -2.64694 -0.00027 0.00000 -0.07055 -0.07073 -2.71767 D67 0.49810 -0.00029 0.00000 -0.09223 -0.09231 0.40579 D68 -1.94866 -0.00019 0.00000 0.08443 0.08518 -1.86347 D69 1.18260 0.00000 0.00000 0.11970 0.12031 1.30291 D70 -0.00405 0.00003 0.00000 0.06965 0.06934 0.06530 D71 3.12721 0.00022 0.00000 0.10491 0.10447 -3.05151 D72 2.66389 0.00033 0.00000 0.07353 0.07369 2.73757 D73 -0.48804 0.00052 0.00000 0.10880 0.10881 -0.37923 D74 0.02210 -0.00005 0.00000 -0.12651 -0.12613 -0.10404 D75 2.11292 -0.00007 0.00000 -0.14246 -0.14240 1.97052 D76 -2.14527 -0.00001 0.00000 -0.12732 -0.12685 -2.27212 D77 -2.05823 -0.00014 0.00000 -0.15025 -0.14991 -2.20814 D78 0.03259 -0.00016 0.00000 -0.16620 -0.16618 -0.13359 D79 2.05759 -0.00010 0.00000 -0.15106 -0.15063 1.90696 D80 2.19045 -0.00011 0.00000 -0.13533 -0.13541 2.05504 D81 -2.00191 -0.00013 0.00000 -0.15127 -0.15168 -2.15359 D82 0.02308 -0.00007 0.00000 -0.13613 -0.13612 -0.11304 D83 -0.00726 0.00010 0.00000 0.08134 0.08090 0.07365 D84 3.13160 0.00012 0.00000 0.09849 0.09819 -3.05339 D85 0.00701 -0.00008 0.00000 -0.09323 -0.09311 -0.08610 D86 -3.12639 -0.00024 0.00000 -0.12115 -0.12094 3.03585 Item Value Threshold Converged? Maximum Force 0.004996 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.247010 0.001800 NO RMS Displacement 0.055698 0.001200 NO Predicted change in Energy=-9.877160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466378 2.014676 0.477963 2 6 0 0.738039 1.343195 -0.698700 3 6 0 0.344347 1.260077 1.654298 4 6 0 0.498546 -0.105872 1.573126 5 6 0 -1.206108 0.416910 -0.725160 6 6 0 -1.354690 -0.359316 0.442639 7 6 0 1.427746 -0.715870 0.579156 8 6 0 1.622244 0.139134 -0.663164 9 6 0 -0.970440 -0.526706 -1.857749 10 6 0 -1.238039 -1.784642 0.027700 11 8 0 -0.937890 -1.839824 -1.351462 12 8 0 -1.363257 -2.857507 0.596126 13 8 0 -0.826122 -0.393958 -3.062541 14 1 0 0.207860 3.082997 0.472329 15 1 0 0.657959 1.861672 -1.669742 16 1 0 -0.006083 1.734234 2.582351 17 1 0 0.253307 -0.744613 2.436617 18 1 0 -1.651430 1.396993 -0.912122 19 1 0 -1.932970 -0.096678 1.330604 20 1 0 2.422088 -0.874416 1.082305 21 1 0 1.065672 -1.740687 0.289836 22 1 0 2.683564 0.514536 -0.690533 23 1 0 1.474002 -0.482715 -1.586987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381746 0.000000 3 C 1.402881 2.387153 0.000000 4 C 2.386868 2.705245 1.377019 0.000000 5 C 2.607214 2.153697 2.962543 2.908825 0.000000 6 C 2.992219 2.929286 2.641454 2.185571 1.410092 7 C 2.896611 2.519596 2.496808 1.491137 3.149861 8 C 2.481100 1.494271 2.874050 2.514701 2.842636 9 C 3.738799 2.785467 4.154002 3.755786 1.492886 10 C 4.188387 3.770399 3.797378 2.867462 2.326940 11 O 4.491762 3.656015 4.504232 3.690956 2.357338 12 O 5.205736 4.872157 4.581499 3.462995 3.534445 13 O 4.472945 3.324461 5.133653 4.829819 2.503048 14 H 1.099169 2.163171 2.176860 3.386021 3.246737 15 H 2.161654 1.103699 3.392566 3.796424 2.540535 16 H 2.174929 3.387023 1.099504 2.158512 3.756997 17 H 3.390487 3.797910 2.153856 1.101702 3.670948 18 H 2.607485 2.399585 3.253979 3.613510 1.092625 19 H 3.307821 3.650425 2.670531 2.443597 2.240149 20 H 3.540746 3.305420 3.033190 2.128751 4.254205 21 H 3.807531 3.254977 3.374411 2.154318 3.293392 22 H 2.920911 2.114666 3.394997 3.206769 3.891051 23 H 3.393565 2.159778 3.849594 3.328640 2.955514 6 7 8 9 10 6 C 0.000000 7 C 2.808509 0.000000 8 C 3.214560 1.520599 0.000000 9 C 2.338259 3.424265 2.931278 0.000000 10 C 1.489072 2.924515 3.515598 2.282308 0.000000 11 O 2.363138 3.253736 3.308220 1.407716 1.412523 12 O 2.502915 3.518039 4.413489 3.407116 1.220584 13 O 3.544978 4.294823 3.469249 1.220645 3.413688 14 H 3.780472 3.991357 3.457768 4.455066 5.097277 15 H 3.666838 3.506257 2.215893 2.896788 4.446540 16 H 3.283300 3.474430 3.966000 5.075069 4.519563 17 H 2.590377 2.197792 3.501948 4.470640 3.018054 18 H 2.237868 4.021123 3.515841 2.249128 3.343196 19 H 1.091727 3.498926 4.082924 3.358122 2.242702 20 H 3.865042 1.125615 2.171105 4.502674 3.916278 21 H 2.791001 1.124746 2.179841 3.198692 2.318994 22 H 4.284297 2.168661 1.126089 3.974711 4.602288 23 H 3.483692 2.179147 1.123441 2.459786 3.414293 11 12 13 14 15 11 O 0.000000 12 O 2.238240 0.000000 13 O 2.242947 4.443358 0.000000 14 H 5.373371 6.146000 5.064942 0.000000 15 H 4.043403 5.611605 3.038132 2.506530 0.000000 16 H 5.396020 5.183734 6.088223 2.513389 4.305517 17 H 4.119220 3.234966 5.615056 4.302452 4.880435 18 H 3.343522 4.523121 2.917695 2.866404 2.474509 19 H 3.349958 2.913109 4.540177 3.928120 4.421552 20 H 4.259659 4.300914 5.287859 4.575587 4.262873 21 H 2.591901 2.690873 4.078112 4.902762 4.121063 22 H 4.369756 5.422447 4.332398 3.752113 2.622346 23 H 2.777488 4.296005 2.734174 4.307923 2.483732 16 17 18 19 20 16 H 0.000000 17 H 2.496639 0.000000 18 H 3.877143 4.407783 0.000000 19 H 2.938027 2.534342 2.709269 0.000000 20 H 3.866679 2.560199 5.072533 4.430920 0.000000 21 H 4.298762 2.502152 4.321156 3.574607 1.793961 22 H 4.408360 4.155800 4.429448 5.076511 2.267270 23 H 4.948625 4.212846 3.709053 4.502091 2.859619 21 22 23 21 H 0.000000 22 H 2.943591 0.000000 23 H 2.296017 1.805873 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310079 0.633488 -0.674482 2 6 0 -1.397903 1.315957 0.107432 3 6 0 -2.284680 -0.768847 -0.644710 4 6 0 -1.352788 -1.388444 0.157698 5 6 0 0.260537 0.674775 -1.107836 6 6 0 0.318946 -0.733978 -1.088777 7 6 0 -0.907187 -0.766798 1.437731 8 6 0 -1.008608 0.750412 1.434630 9 6 0 1.362917 1.176084 -0.234820 10 6 0 1.474627 -1.103470 -0.225520 11 8 0 2.032986 0.071644 0.324540 12 8 0 2.023829 -2.152240 0.071608 13 8 0 1.781957 2.284510 0.058046 14 1 0 -2.935224 1.163714 -1.406758 15 1 0 -1.252834 2.402412 -0.021883 16 1 0 -2.895574 -1.348753 -1.351411 17 1 0 -1.194812 -2.476464 0.086951 18 1 0 -0.118741 1.296069 -1.922680 19 1 0 -0.006406 -1.410555 -1.881404 20 1 0 -1.544492 -1.181568 2.267682 21 1 0 0.145829 -1.082960 1.674904 22 1 0 -1.801030 1.068960 2.168571 23 1 0 -0.041575 1.202775 1.784396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206332 0.8840973 0.6768745 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9510704417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.003942 -0.001331 -0.014464 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.491661932107E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9990 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 -0.001711196 0.005767216 0.011214189 2 6 0.007125109 -0.004483813 -0.009578450 3 6 0.000397647 0.015307054 0.000203270 4 6 0.004583397 -0.016088693 0.001722218 5 6 -0.003929839 -0.003735356 -0.000521904 6 6 -0.002872471 0.000631318 -0.006808791 7 6 -0.000087489 0.000049031 -0.000050193 8 6 -0.001522171 0.001672339 -0.001294193 9 6 -0.000931849 0.002160751 0.003888907 10 6 0.000397766 0.000738299 -0.000018197 11 8 -0.002452804 -0.001757931 -0.001032750 12 8 0.001233600 0.000828961 -0.001091702 13 8 0.000797367 -0.001648096 0.001396457 14 1 -0.001160228 0.000201384 0.000511683 15 1 0.001063754 -0.000932366 0.000070360 16 1 -0.000773171 0.000586936 -0.000082458 17 1 -0.001235997 -0.001025327 0.000501776 18 1 -0.000790854 -0.000065878 0.000430745 19 1 0.000850344 0.001055619 0.000409259 20 1 -0.000105474 0.001032838 0.000472579 21 1 0.001212133 -0.000001818 0.000103021 22 1 0.000125817 -0.000372857 -0.000603258 23 1 -0.000213390 0.000080388 0.000157430 ------------------------------------------------------------------- Cartesian Forces: Max 0.016088693 RMS 0.003782571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014396623 RMS 0.001764142 Search for a saddle point. Step number 24 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 9 13 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08087 0.00024 0.00343 0.00531 0.00669 Eigenvalues --- 0.00914 0.01161 0.01368 0.01565 0.01912 Eigenvalues --- 0.02008 0.02488 0.02689 0.02783 0.02950 Eigenvalues --- 0.03183 0.03431 0.03537 0.03617 0.03648 Eigenvalues --- 0.03733 0.03929 0.04182 0.04538 0.05381 Eigenvalues --- 0.06180 0.06496 0.06532 0.06876 0.07716 Eigenvalues --- 0.08441 0.09569 0.09791 0.10050 0.10746 Eigenvalues --- 0.12044 0.13036 0.15037 0.15149 0.19919 Eigenvalues --- 0.24813 0.25277 0.27553 0.28271 0.29612 Eigenvalues --- 0.30564 0.32523 0.33086 0.33201 0.33261 Eigenvalues --- 0.33623 0.34027 0.34392 0.35402 0.35583 Eigenvalues --- 0.37182 0.38518 0.44794 0.48013 0.51832 Eigenvalues --- 0.70570 1.20156 1.21222 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D58 1 0.60079 0.56161 -0.17735 -0.15865 -0.12625 R1 D60 R2 D33 D5 1 -0.12471 0.11744 0.11282 -0.11265 0.11256 RFO step: Lambda0=2.853850010D-05 Lambda=-2.43248593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02463602 RMS(Int)= 0.00050242 Iteration 2 RMS(Cart)= 0.00060866 RMS(Int)= 0.00013719 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00013719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 0.01210 0.00000 0.03385 0.03384 2.64496 R2 2.65106 -0.00293 0.00000 -0.01445 -0.01456 2.63650 R3 2.07713 0.00047 0.00000 0.00029 0.00029 2.07742 R4 4.06990 0.00567 0.00000 0.03153 0.03163 4.10153 R5 2.82376 -0.00109 0.00000 -0.01684 -0.01679 2.80697 R6 2.08569 -0.00058 0.00000 -0.00284 -0.00284 2.08285 R7 2.60219 0.01440 0.00000 0.04635 0.04625 2.64844 R8 2.07776 0.00043 0.00000 -0.00005 -0.00005 2.07771 R9 4.13013 0.00399 0.00000 -0.02979 -0.02988 4.10025 R10 2.81784 0.00037 0.00000 -0.00089 -0.00086 2.81698 R11 2.08192 0.00126 0.00000 0.00090 0.00090 2.08282 R12 2.66469 -0.00211 0.00000 0.00051 0.00053 2.66522 R13 2.82115 -0.00211 0.00000 -0.01598 -0.01602 2.80512 R14 2.06476 0.00019 0.00000 0.00074 0.00074 2.06550 R15 2.81394 -0.00015 0.00000 0.00087 0.00091 2.81485 R16 2.06306 0.00014 0.00000 0.00132 0.00132 2.06439 R17 2.87352 0.00187 0.00000 0.00338 0.00348 2.87700 R18 2.12711 -0.00003 0.00000 0.00025 0.00025 2.12735 R19 2.12546 -0.00042 0.00000 -0.00096 -0.00096 2.12450 R20 2.12800 0.00001 0.00000 0.00130 0.00130 2.12930 R21 2.12300 -0.00015 0.00000 0.00033 0.00033 2.12332 R22 2.66020 -0.00103 0.00000 0.00475 0.00472 2.66492 R23 2.30668 -0.00146 0.00000 -0.00015 -0.00015 2.30654 R24 2.66928 -0.00227 0.00000 -0.00834 -0.00832 2.66096 R25 2.30657 -0.00136 0.00000 -0.00013 -0.00013 2.30644 A1 2.05982 -0.00091 0.00000 -0.00326 -0.00326 2.05656 A2 2.11087 0.00111 0.00000 -0.00024 -0.00029 2.11058 A3 2.10207 -0.00025 0.00000 0.00157 0.00152 2.10359 A4 1.61280 0.00002 0.00000 0.00686 0.00694 1.61974 A5 2.08022 0.00056 0.00000 0.00195 0.00192 2.08213 A6 2.10211 -0.00013 0.00000 0.01197 0.01190 2.11401 A7 1.75981 -0.00022 0.00000 -0.00671 -0.00683 1.75297 A8 1.69686 0.00038 0.00000 0.00156 0.00149 1.69836 A9 2.02905 -0.00050 0.00000 -0.01426 -0.01417 2.01488 A10 2.06508 -0.00092 0.00000 0.00037 0.00022 2.06530 A11 2.09846 -0.00016 0.00000 0.00307 0.00299 2.10145 A12 2.10973 0.00099 0.00000 -0.00665 -0.00669 2.10304 A13 1.62139 -0.00030 0.00000 -0.00180 -0.00163 1.61976 A14 2.11165 -0.00055 0.00000 -0.01840 -0.01838 2.09327 A15 2.09901 -0.00028 0.00000 -0.00147 -0.00155 2.09745 A16 1.70738 -0.00008 0.00000 0.01891 0.01869 1.72608 A17 1.72078 0.00014 0.00000 -0.00994 -0.00998 1.71081 A18 2.00864 0.00090 0.00000 0.01688 0.01695 2.02560 A19 1.89832 -0.00005 0.00000 -0.01668 -0.01683 1.88150 A20 1.70991 0.00068 0.00000 0.02674 0.02689 1.73680 A21 1.55502 -0.00016 0.00000 0.01156 0.01140 1.56642 A22 1.87233 -0.00105 0.00000 -0.00326 -0.00346 1.86888 A23 2.20501 0.00052 0.00000 -0.01085 -0.01060 2.19441 A24 2.09612 0.00038 0.00000 0.00461 0.00433 2.10045 A25 1.84958 0.00122 0.00000 0.02073 0.02048 1.87007 A26 1.76064 -0.00041 0.00000 -0.00736 -0.00726 1.75339 A27 1.57134 -0.00100 0.00000 -0.00895 -0.00883 1.56250 A28 1.86281 -0.00008 0.00000 0.00073 0.00051 1.86332 A29 2.21053 0.00024 0.00000 -0.00692 -0.00666 2.20388 A30 2.09257 -0.00003 0.00000 0.00412 0.00411 2.09667 A31 1.97608 0.00060 0.00000 0.00507 0.00487 1.98095 A32 1.88613 -0.00055 0.00000 -0.00598 -0.00585 1.88028 A33 1.92155 0.00024 0.00000 0.00127 0.00127 1.92281 A34 1.90859 0.00042 0.00000 -0.00140 -0.00136 1.90723 A35 1.92127 -0.00083 0.00000 -0.00354 -0.00345 1.91782 A36 1.84525 0.00011 0.00000 0.00448 0.00445 1.84970 A37 1.97885 0.00089 0.00000 0.00425 0.00405 1.98289 A38 1.86345 -0.00047 0.00000 0.00318 0.00318 1.86663 A39 1.92664 -0.00001 0.00000 0.00079 0.00091 1.92756 A40 1.90483 0.00025 0.00000 -0.00453 -0.00443 1.90040 A41 1.92167 -0.00069 0.00000 0.00017 0.00017 1.92184 A42 1.86388 0.00000 0.00000 -0.00442 -0.00445 1.85942 A43 1.89695 0.00217 0.00000 0.00929 0.00880 1.90574 A44 2.34442 0.00073 0.00000 0.01317 0.01336 2.35778 A45 2.04170 -0.00290 0.00000 -0.02223 -0.02204 2.01966 A46 1.90299 0.00105 0.00000 0.00305 0.00270 1.90569 A47 2.35116 0.00038 0.00000 0.00007 0.00022 2.35138 A48 2.02880 -0.00144 0.00000 -0.00289 -0.00274 2.02606 A49 1.88578 -0.00203 0.00000 -0.00485 -0.00545 1.88034 D1 1.20038 -0.00021 0.00000 -0.00075 -0.00084 1.19954 D2 -0.61163 -0.00007 0.00000 0.00267 0.00266 -0.60896 D3 2.94269 0.00023 0.00000 0.00695 0.00698 2.94967 D4 -1.78727 0.00025 0.00000 0.01332 0.01325 -1.77402 D5 2.68390 0.00039 0.00000 0.01673 0.01676 2.70066 D6 -0.04497 0.00068 0.00000 0.02102 0.02107 -0.02389 D7 -0.00239 -0.00021 0.00000 -0.01217 -0.01220 -0.01458 D8 -2.99452 0.00037 0.00000 0.01243 0.01256 -2.98197 D9 2.98607 -0.00054 0.00000 -0.02633 -0.02640 2.95968 D10 -0.00606 0.00004 0.00000 -0.00173 -0.00164 -0.00770 D11 -1.04847 -0.00112 0.00000 0.02414 0.02385 -1.02461 D12 -2.99214 -0.00024 0.00000 0.02121 0.02143 -2.97071 D13 1.19175 -0.00064 0.00000 0.01308 0.01294 1.20469 D14 1.05170 -0.00058 0.00000 0.02676 0.02641 1.07811 D15 -0.89197 0.00030 0.00000 0.02384 0.02399 -0.86798 D16 -2.99127 -0.00010 0.00000 0.01570 0.01550 -2.97577 D17 3.12116 -0.00105 0.00000 0.01060 0.01033 3.13149 D18 1.17749 -0.00016 0.00000 0.00767 0.00791 1.18540 D19 -0.92181 -0.00057 0.00000 -0.00046 -0.00058 -0.92239 D20 0.64336 0.00055 0.00000 -0.00974 -0.00966 0.63369 D21 -1.45486 0.00002 0.00000 -0.00880 -0.00874 -1.46360 D22 2.80873 0.00029 0.00000 -0.00575 -0.00571 2.80303 D23 -1.08391 0.00050 0.00000 -0.01438 -0.01431 -1.09822 D24 3.10107 -0.00002 0.00000 -0.01345 -0.01339 3.08768 D25 1.08147 0.00025 0.00000 -0.01040 -0.01035 1.07112 D26 -2.89409 0.00034 0.00000 -0.00795 -0.00793 -2.90202 D27 1.29089 -0.00019 0.00000 -0.00701 -0.00701 1.28388 D28 -0.72871 0.00008 0.00000 -0.00396 -0.00397 -0.73268 D29 -1.19634 0.00051 0.00000 0.00568 0.00589 -1.19045 D30 0.56506 0.00014 0.00000 0.02376 0.02370 0.58875 D31 -2.97132 0.00057 0.00000 0.01867 0.01880 -2.95252 D32 1.79479 -0.00018 0.00000 -0.01821 -0.01802 1.77677 D33 -2.72700 -0.00054 0.00000 -0.00013 -0.00022 -2.72722 D34 0.01981 -0.00011 0.00000 -0.00523 -0.00511 0.01470 D35 1.02386 0.00066 0.00000 0.02337 0.02364 1.04750 D36 2.96285 0.00080 0.00000 0.02791 0.02785 2.99070 D37 -1.21710 0.00050 0.00000 0.02930 0.02937 -1.18773 D38 -1.10239 0.00129 0.00000 0.03974 0.03998 -1.06241 D39 0.83659 0.00143 0.00000 0.04429 0.04420 0.88079 D40 2.93983 0.00113 0.00000 0.04567 0.04571 2.98554 D41 3.13919 0.00034 0.00000 0.02000 0.02026 -3.12373 D42 -1.20501 0.00048 0.00000 0.02454 0.02448 -1.18053 D43 0.89823 0.00018 0.00000 0.02592 0.02600 0.92422 D44 -0.48141 -0.00070 0.00000 -0.03270 -0.03259 -0.51399 D45 1.63540 -0.00017 0.00000 -0.03540 -0.03529 1.60011 D46 -2.64034 -0.00022 0.00000 -0.03272 -0.03258 -2.67291 D47 1.23196 -0.00122 0.00000 -0.02714 -0.02731 1.20465 D48 -2.93442 -0.00069 0.00000 -0.02984 -0.03002 -2.96444 D49 -0.92697 -0.00075 0.00000 -0.02716 -0.02730 -0.95427 D50 3.03575 -0.00088 0.00000 -0.02443 -0.02434 3.01141 D51 -1.13063 -0.00035 0.00000 -0.02713 -0.02704 -1.15767 D52 0.87682 -0.00040 0.00000 -0.02445 -0.02433 0.85249 D53 0.01392 -0.00018 0.00000 -0.03112 -0.03108 -0.01716 D54 -1.85216 -0.00017 0.00000 -0.03152 -0.03147 -1.88362 D55 1.80008 -0.00040 0.00000 -0.02907 -0.02909 1.77099 D56 1.84675 0.00012 0.00000 -0.00911 -0.00911 1.83765 D57 -0.01933 0.00012 0.00000 -0.00951 -0.00949 -0.02881 D58 -2.65027 -0.00010 0.00000 -0.00706 -0.00711 -2.65738 D59 -1.78818 -0.00018 0.00000 -0.02709 -0.02707 -1.81524 D60 2.62893 -0.00018 0.00000 -0.02748 -0.02745 2.60148 D61 -0.00202 -0.00040 0.00000 -0.02504 -0.02507 -0.02709 D62 1.93192 0.00020 0.00000 0.03376 0.03367 1.96559 D63 -1.22780 0.00017 0.00000 0.04998 0.04989 -1.17791 D64 -0.03271 0.00029 0.00000 0.04220 0.04229 0.00958 D65 3.09075 0.00025 0.00000 0.05842 0.05851 -3.13392 D66 -2.71767 0.00049 0.00000 0.06386 0.06396 -2.65371 D67 0.40579 0.00045 0.00000 0.08008 0.08018 0.48597 D68 -1.86347 -0.00159 0.00000 -0.04584 -0.04572 -1.90919 D69 1.30291 -0.00125 0.00000 -0.05840 -0.05828 1.24463 D70 0.06530 -0.00045 0.00000 -0.02588 -0.02606 0.03923 D71 -3.05151 -0.00011 0.00000 -0.03844 -0.03863 -3.09013 D72 2.73757 -0.00015 0.00000 -0.03191 -0.03195 2.70562 D73 -0.37923 0.00019 0.00000 -0.04446 -0.04451 -0.42374 D74 -0.10404 0.00034 0.00000 0.02633 0.02647 -0.07756 D75 1.97052 0.00049 0.00000 0.02994 0.03000 2.00052 D76 -2.27212 0.00023 0.00000 0.02203 0.02214 -2.24998 D77 -2.20814 0.00035 0.00000 0.03158 0.03167 -2.17647 D78 -0.13359 0.00049 0.00000 0.03519 0.03520 -0.09839 D79 1.90696 0.00024 0.00000 0.02728 0.02733 1.93429 D80 2.05504 0.00045 0.00000 0.02898 0.02903 2.08408 D81 -2.15359 0.00060 0.00000 0.03259 0.03256 -2.12103 D82 -0.11304 0.00034 0.00000 0.02468 0.02470 -0.08834 D83 0.07365 -0.00064 0.00000 -0.05839 -0.05856 0.01508 D84 -3.05339 -0.00064 0.00000 -0.07177 -0.07162 -3.12501 D85 -0.08610 0.00077 0.00000 0.05308 0.05294 -0.03316 D86 3.03585 0.00052 0.00000 0.06306 0.06291 3.09876 Item Value Threshold Converged? Maximum Force 0.014397 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.141175 0.001800 NO RMS Displacement 0.024651 0.001200 NO Predicted change in Energy=-1.314302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472414 2.023618 0.504122 2 6 0 0.750372 1.354211 -0.693236 3 6 0 0.348756 1.258822 1.664431 4 6 0 0.491452 -0.131687 1.562892 5 6 0 -1.204792 0.413246 -0.745187 6 6 0 -1.349744 -0.345297 0.434962 7 6 0 1.439209 -0.711620 0.569128 8 6 0 1.625851 0.154499 -0.668946 9 6 0 -0.985653 -0.546533 -1.856164 10 6 0 -1.259289 -1.778239 0.038392 11 8 0 -1.012597 -1.860761 -1.345494 12 8 0 -1.360095 -2.841096 0.629861 13 8 0 -0.797952 -0.449145 -3.058273 14 1 0 0.201342 3.088993 0.506033 15 1 0 0.682837 1.871568 -1.664121 16 1 0 -0.014723 1.715853 2.596019 17 1 0 0.226289 -0.779454 2.414294 18 1 0 -1.662811 1.386637 -0.938599 19 1 0 -1.916628 -0.056853 1.323127 20 1 0 2.432581 -0.846968 1.081184 21 1 0 1.103251 -1.741429 0.268233 22 1 0 2.690000 0.523733 -0.698680 23 1 0 1.474653 -0.460478 -1.597089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399655 0.000000 3 C 1.395178 2.393531 0.000000 4 C 2.401394 2.713862 1.401495 0.000000 5 C 2.639525 2.170434 2.989109 2.915720 0.000000 6 C 2.989449 2.927738 2.640018 2.169759 1.410373 7 C 2.901800 2.517085 2.504280 1.490682 3.159666 8 C 2.490003 1.485383 2.880130 2.519894 2.843467 9 C 3.781876 2.824715 4.175470 3.747516 1.484408 10 C 4.203548 3.792923 3.801783 2.846108 2.327997 11 O 4.551345 3.724185 4.543648 3.702779 2.359749 12 O 5.199937 4.879064 4.560684 3.411697 3.536328 13 O 4.518744 3.353029 5.151314 4.808171 2.501920 14 H 1.099322 2.179254 2.170978 3.402043 3.271451 15 H 2.183730 1.102196 3.400931 3.803061 2.556226 16 H 2.169805 3.396374 1.099477 2.176457 3.778453 17 H 3.400963 3.805777 2.175285 1.102180 3.667812 18 H 2.654500 2.425841 3.292188 3.633677 1.093014 19 H 3.272102 3.629010 2.641866 2.421143 2.237326 20 H 3.523566 3.289921 3.019413 2.124065 4.260780 21 H 3.824811 3.260665 3.394133 2.154463 3.316128 22 H 2.934975 2.109948 3.406769 3.221474 3.896637 23 H 3.404454 2.152819 3.855017 3.325699 2.944242 6 7 8 9 10 6 C 0.000000 7 C 2.816106 0.000000 8 C 3.212877 1.522440 0.000000 9 C 2.328587 3.433548 2.953115 0.000000 10 C 1.489554 2.949788 3.543986 2.276251 0.000000 11 O 2.362271 3.316272 3.388274 1.410215 1.408122 12 O 2.503418 3.517735 4.424519 3.403755 1.220517 13 O 3.538072 4.269874 3.456602 1.220567 3.401273 14 H 3.768989 3.997619 3.467140 4.495107 5.103145 15 H 3.667702 3.497479 2.197266 2.944139 4.471186 16 H 3.271206 3.480636 3.973576 5.087536 4.505450 17 H 2.567124 2.209166 3.512465 4.445207 2.974798 18 H 2.232550 4.037134 3.522240 2.244463 3.336732 19 H 1.092426 3.501267 4.069666 3.348790 2.246287 20 H 3.869788 1.125747 2.171796 4.516923 3.947731 21 H 2.827396 1.124239 2.178522 3.210041 2.373979 22 H 4.284845 2.167467 1.126779 3.999458 4.630252 23 H 3.481339 2.181015 1.123614 2.475406 3.447570 11 12 13 14 15 11 O 0.000000 12 O 2.232451 0.000000 13 O 2.229875 4.431678 0.000000 14 H 5.422350 6.133464 5.120673 0.000000 15 H 4.111728 5.625401 3.085792 2.534469 0.000000 16 H 5.415113 5.142139 6.105054 2.510028 4.319680 17 H 4.103666 3.154550 5.577380 4.313580 4.885676 18 H 3.336755 4.519450 2.934467 2.908616 2.502720 19 H 3.345579 2.922731 4.538942 3.879407 4.404507 20 H 4.334258 4.308669 5.265900 4.560813 4.241313 21 H 2.663676 2.721785 4.043540 4.919651 4.118798 22 H 4.451225 5.430503 4.322034 3.771646 2.603351 23 H 2.865398 4.320006 2.701837 4.317776 2.463718 16 17 18 19 20 16 H 0.000000 17 H 2.513498 0.000000 18 H 3.913834 4.416168 0.000000 19 H 2.894820 2.510954 2.695087 0.000000 20 H 3.853839 2.578656 5.083379 4.427012 0.000000 21 H 4.315235 2.509987 4.346532 3.615282 1.796682 22 H 4.426253 4.178371 4.443999 5.064169 2.261194 23 H 4.953465 4.213236 3.699882 4.493481 2.870565 21 22 23 21 H 0.000000 22 H 2.929787 0.000000 23 H 2.293078 1.803573 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334470 0.602865 -0.695842 2 6 0 -1.422596 1.319754 0.087478 3 6 0 -2.288419 -0.790365 -0.638292 4 6 0 -1.324441 -1.390648 0.183045 5 6 0 0.271413 0.679532 -1.108863 6 6 0 0.314332 -0.729808 -1.076149 7 6 0 -0.917208 -0.731192 1.456391 8 6 0 -1.029902 0.786563 1.417088 9 6 0 1.377952 1.169452 -0.249202 10 6 0 1.477728 -1.104479 -0.224737 11 8 0 2.078748 0.065296 0.278462 12 8 0 1.998684 -2.158736 0.102081 13 8 0 1.793509 2.268146 0.082412 14 1 0 -2.953628 1.110456 -1.449170 15 1 0 -1.286541 2.405296 -0.046408 16 1 0 -2.877242 -1.396119 -1.341995 17 1 0 -1.139888 -2.475377 0.118989 18 1 0 -0.092371 1.287897 -1.940869 19 1 0 -0.029661 -1.405328 -1.862747 20 1 0 -1.576704 -1.131710 2.276121 21 1 0 0.131722 -1.029773 1.729352 22 1 0 -1.822348 1.112495 2.148818 23 1 0 -0.067188 1.254471 1.758776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229503 0.8763871 0.6730200 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3359098817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005540 0.000946 0.000156 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.500781820421E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 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 0.000442225 -0.002986659 -0.003309465 2 6 -0.003962233 0.003111617 0.002841907 3 6 0.000438817 -0.005998366 -0.000520588 4 6 -0.001401960 0.005898764 -0.001970657 5 6 0.001415365 0.003476800 0.000828792 6 6 0.000574913 -0.001281068 0.001431970 7 6 -0.000320900 0.000191754 0.000881081 8 6 0.002132027 -0.002371841 0.001163020 9 6 0.000343321 -0.002065932 -0.002744514 10 6 0.000030623 -0.000249534 0.001628136 11 8 -0.000243825 0.000517449 0.000129169 12 8 0.000357594 -0.000232558 0.000478001 13 8 0.000113211 0.000788831 -0.000621779 14 1 0.000214198 -0.000166820 -0.000218546 15 1 -0.000484270 0.001149979 0.000714822 16 1 0.000298493 -0.000113063 0.000075477 17 1 0.000027409 -0.000000166 -0.000396267 18 1 0.000452907 0.000166316 0.000041316 19 1 -0.000508068 0.000301799 -0.000308890 20 1 0.000049677 0.000589408 0.000133741 21 1 0.000279594 -0.000181238 0.000234111 22 1 0.000246282 -0.000366803 -0.000560230 23 1 -0.000495400 -0.000178670 0.000069393 ------------------------------------------------------------------- Cartesian Forces: Max 0.005998366 RMS 0.001627312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005926562 RMS 0.000800798 Search for a saddle point. Step number 25 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 10 13 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08204 -0.00278 0.00172 0.00435 0.00755 Eigenvalues --- 0.00924 0.01154 0.01321 0.01547 0.01912 Eigenvalues --- 0.02034 0.02522 0.02689 0.02781 0.02943 Eigenvalues --- 0.03214 0.03501 0.03580 0.03643 0.03684 Eigenvalues --- 0.03737 0.03929 0.04165 0.04501 0.05403 Eigenvalues --- 0.06328 0.06517 0.06569 0.06888 0.07719 Eigenvalues --- 0.08439 0.09651 0.09831 0.10099 0.10748 Eigenvalues --- 0.12058 0.13027 0.15047 0.15181 0.19905 Eigenvalues --- 0.24729 0.26075 0.27526 0.28504 0.29632 Eigenvalues --- 0.30658 0.32579 0.33089 0.33211 0.33274 Eigenvalues --- 0.33623 0.34086 0.34354 0.35405 0.35588 Eigenvalues --- 0.37256 0.38621 0.45219 0.48295 0.52515 Eigenvalues --- 0.70753 1.20152 1.21248 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D58 1 0.60382 0.55797 -0.16800 -0.15852 -0.13212 R1 D60 D33 D5 R2 1 -0.12063 0.11764 -0.11636 0.11371 0.11144 RFO step: Lambda0=3.840266368D-06 Lambda=-3.43360577D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06586536 RMS(Int)= 0.00265450 Iteration 2 RMS(Cart)= 0.00352735 RMS(Int)= 0.00070795 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00070789 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64496 -0.00480 0.00000 -0.02920 -0.02911 2.61585 R2 2.63650 0.00011 0.00000 0.00433 0.00470 2.64120 R3 2.07742 -0.00021 0.00000 0.00117 0.00117 2.07858 R4 4.10153 -0.00215 0.00000 -0.08844 -0.08857 4.01295 R5 2.80697 0.00287 0.00000 0.04170 0.04211 2.84907 R6 2.08285 -0.00006 0.00000 -0.00038 -0.00038 2.08247 R7 2.64844 -0.00593 0.00000 -0.05679 -0.05654 2.59190 R8 2.07771 -0.00008 0.00000 0.00194 0.00194 2.07965 R9 4.10025 -0.00126 0.00000 0.06565 0.06531 4.16556 R10 2.81698 -0.00105 0.00000 -0.00620 -0.00629 2.81069 R11 2.08282 -0.00031 0.00000 0.00021 0.00021 2.08303 R12 2.66522 0.00100 0.00000 -0.00768 -0.00817 2.65704 R13 2.80512 0.00233 0.00000 0.03822 0.03832 2.84345 R14 2.06550 -0.00005 0.00000 0.00088 0.00088 2.06638 R15 2.81485 -0.00040 0.00000 -0.01738 -0.01734 2.79751 R16 2.06439 0.00009 0.00000 -0.00014 -0.00014 2.06424 R17 2.87700 -0.00076 0.00000 -0.00135 -0.00095 2.87605 R18 2.12735 0.00003 0.00000 0.00180 0.00180 2.12915 R19 2.12450 0.00002 0.00000 -0.00022 -0.00022 2.12428 R20 2.12930 0.00013 0.00000 -0.00210 -0.00210 2.12720 R21 2.12332 0.00011 0.00000 -0.00100 -0.00100 2.12232 R22 2.66492 0.00080 0.00000 -0.00693 -0.00708 2.65784 R23 2.30654 0.00069 0.00000 0.00038 0.00038 2.30692 R24 2.66096 0.00140 0.00000 0.01223 0.01200 2.67297 R25 2.30644 0.00040 0.00000 0.00072 0.00072 2.30717 A1 2.05656 0.00039 0.00000 0.01041 0.01013 2.06670 A2 2.11058 -0.00045 0.00000 -0.00787 -0.00820 2.10238 A3 2.10359 0.00007 0.00000 -0.00943 -0.00980 2.09379 A4 1.61974 -0.00025 0.00000 0.02550 0.02533 1.64507 A5 2.08213 -0.00063 0.00000 -0.00862 -0.00862 2.07351 A6 2.11401 -0.00008 0.00000 -0.02353 -0.02343 2.09058 A7 1.75297 0.00053 0.00000 0.00076 0.00017 1.75314 A8 1.69836 -0.00028 0.00000 -0.01480 -0.01405 1.68431 A9 2.01488 0.00071 0.00000 0.02661 0.02655 2.04143 A10 2.06530 0.00070 0.00000 -0.00502 -0.00507 2.06023 A11 2.10145 -0.00022 0.00000 -0.00734 -0.00773 2.09372 A12 2.10304 -0.00045 0.00000 0.00609 0.00575 2.10880 A13 1.61976 -0.00033 0.00000 -0.03726 -0.03751 1.58225 A14 2.09327 0.00037 0.00000 0.00495 0.00502 2.09829 A15 2.09745 0.00003 0.00000 0.00986 0.00879 2.10624 A16 1.72608 0.00088 0.00000 0.03832 0.03782 1.76390 A17 1.71081 -0.00024 0.00000 -0.03168 -0.03095 1.67986 A18 2.02560 -0.00051 0.00000 -0.00250 -0.00203 2.02357 A19 1.88150 -0.00016 0.00000 -0.00122 -0.00292 1.87857 A20 1.73680 0.00010 0.00000 0.03409 0.03526 1.77207 A21 1.56642 0.00001 0.00000 0.02632 0.02736 1.59378 A22 1.86888 0.00006 0.00000 -0.01306 -0.01375 1.85513 A23 2.19441 -0.00016 0.00000 -0.01422 -0.01429 2.18012 A24 2.10045 0.00014 0.00000 -0.00256 -0.00394 2.09652 A25 1.87007 -0.00045 0.00000 -0.00219 -0.00406 1.86600 A26 1.75339 -0.00031 0.00000 -0.06694 -0.06510 1.68829 A27 1.56250 0.00041 0.00000 0.02398 0.02481 1.58731 A28 1.86332 0.00067 0.00000 0.02349 0.02224 1.88556 A29 2.20388 -0.00050 0.00000 -0.01791 -0.01771 2.18616 A30 2.09667 -0.00004 0.00000 0.01379 0.01415 2.11082 A31 1.98095 -0.00007 0.00000 -0.00167 -0.00230 1.97865 A32 1.88028 -0.00001 0.00000 -0.00780 -0.00784 1.87245 A33 1.92281 -0.00006 0.00000 -0.00054 -0.00022 1.92260 A34 1.90723 -0.00013 0.00000 -0.00911 -0.00873 1.89850 A35 1.91782 0.00022 0.00000 0.01069 0.01062 1.92844 A36 1.84970 0.00005 0.00000 0.00862 0.00857 1.85827 A37 1.98289 -0.00085 0.00000 -0.01081 -0.01089 1.97200 A38 1.86663 0.00038 0.00000 0.01104 0.01123 1.87786 A39 1.92756 0.00024 0.00000 -0.00345 -0.00354 1.92401 A40 1.90040 0.00012 0.00000 0.00668 0.00686 1.90725 A41 1.92184 0.00032 0.00000 0.00639 0.00625 1.92809 A42 1.85942 -0.00018 0.00000 -0.00959 -0.00961 1.84982 A43 1.90574 -0.00125 0.00000 -0.00935 -0.01163 1.89411 A44 2.35778 -0.00022 0.00000 -0.01418 -0.01356 2.34421 A45 2.01966 0.00147 0.00000 0.02361 0.02412 2.04378 A46 1.90569 -0.00057 0.00000 -0.01109 -0.01326 1.89243 A47 2.35138 0.00001 0.00000 0.00705 0.00786 2.35924 A48 2.02606 0.00056 0.00000 0.00440 0.00516 2.03122 A49 1.88034 0.00110 0.00000 0.01394 0.01034 1.89068 D1 1.19954 0.00035 0.00000 0.01408 0.01327 1.21282 D2 -0.60896 0.00000 0.00000 -0.00022 -0.00007 -0.60904 D3 2.94967 -0.00015 0.00000 0.00876 0.00828 2.95795 D4 -1.77402 0.00026 0.00000 0.06099 0.06050 -1.71352 D5 2.70066 -0.00008 0.00000 0.04669 0.04715 2.74781 D6 -0.02389 -0.00024 0.00000 0.05567 0.05551 0.03161 D7 -0.01458 0.00013 0.00000 0.00340 0.00360 -0.01098 D8 -2.98197 0.00000 0.00000 0.04317 0.04339 -2.93857 D9 2.95968 0.00017 0.00000 -0.04317 -0.04323 2.91645 D10 -0.00770 0.00003 0.00000 -0.00339 -0.00344 -0.01115 D11 -1.02461 0.00054 0.00000 0.08842 0.08817 -0.93644 D12 -2.97071 0.00048 0.00000 0.08907 0.08955 -2.88116 D13 1.20469 0.00033 0.00000 0.08339 0.08320 1.28789 D14 1.07811 -0.00009 0.00000 0.08585 0.08563 1.16374 D15 -0.86798 -0.00015 0.00000 0.08650 0.08701 -0.78098 D16 -2.97577 -0.00030 0.00000 0.08082 0.08065 -2.89511 D17 3.13149 0.00071 0.00000 0.10977 0.10952 -3.04217 D18 1.18540 0.00064 0.00000 0.11042 0.11091 1.29630 D19 -0.92239 0.00049 0.00000 0.10474 0.10455 -0.81783 D20 0.63369 -0.00035 0.00000 -0.02987 -0.02987 0.60382 D21 -1.46360 -0.00025 0.00000 -0.03919 -0.03942 -1.50302 D22 2.80303 -0.00037 0.00000 -0.03221 -0.03245 2.77058 D23 -1.09822 -0.00019 0.00000 -0.05801 -0.05737 -1.15559 D24 3.08768 -0.00009 0.00000 -0.06733 -0.06692 3.02076 D25 1.07112 -0.00022 0.00000 -0.06035 -0.05995 1.01117 D26 -2.90202 -0.00037 0.00000 -0.04947 -0.04931 -2.95132 D27 1.28388 -0.00027 0.00000 -0.05879 -0.05886 1.22502 D28 -0.73268 -0.00039 0.00000 -0.05181 -0.05188 -0.78457 D29 -1.19045 -0.00041 0.00000 0.00650 0.00731 -1.18314 D30 0.58875 0.00048 0.00000 0.02974 0.02973 0.61848 D31 -2.95252 0.00006 0.00000 0.06433 0.06482 -2.88770 D32 1.77677 -0.00026 0.00000 -0.03471 -0.03425 1.74252 D33 -2.72722 0.00064 0.00000 -0.01147 -0.01183 -2.73905 D34 0.01470 0.00022 0.00000 0.02312 0.02326 0.03796 D35 1.04750 -0.00026 0.00000 0.08684 0.08651 1.13401 D36 2.99070 0.00021 0.00000 0.08484 0.08423 3.07493 D37 -1.18773 0.00023 0.00000 0.09730 0.09682 -1.09091 D38 -1.06241 -0.00070 0.00000 0.08389 0.08442 -0.97799 D39 0.88079 -0.00024 0.00000 0.08189 0.08214 0.96292 D40 2.98554 -0.00022 0.00000 0.09435 0.09473 3.08027 D41 -3.12373 -0.00032 0.00000 0.08518 0.08585 -3.03788 D42 -1.18053 0.00014 0.00000 0.08318 0.08357 -1.09696 D43 0.92422 0.00016 0.00000 0.09564 0.09617 1.02039 D44 -0.51399 -0.00012 0.00000 -0.05136 -0.05160 -0.56559 D45 1.60011 -0.00033 0.00000 -0.06939 -0.06940 1.53071 D46 -2.67291 -0.00031 0.00000 -0.06376 -0.06370 -2.73661 D47 1.20465 0.00012 0.00000 -0.07090 -0.07168 1.13297 D48 -2.96444 -0.00009 0.00000 -0.08893 -0.08948 -3.05391 D49 -0.95427 -0.00007 0.00000 -0.08330 -0.08378 -1.03805 D50 3.01141 0.00018 0.00000 -0.08724 -0.08740 2.92401 D51 -1.15767 -0.00003 0.00000 -0.10527 -0.10520 -1.26288 D52 0.85249 -0.00001 0.00000 -0.09964 -0.09951 0.75298 D53 -0.01716 -0.00003 0.00000 -0.09102 -0.09038 -0.10755 D54 -1.88362 0.00022 0.00000 -0.02464 -0.02460 -1.90822 D55 1.77099 -0.00009 0.00000 -0.06949 -0.06938 1.70162 D56 1.83765 0.00005 0.00000 -0.05857 -0.05768 1.77996 D57 -0.02881 0.00030 0.00000 0.00780 0.00810 -0.02072 D58 -2.65738 -0.00001 0.00000 -0.03705 -0.03668 -2.69406 D59 -1.81524 0.00017 0.00000 -0.11793 -0.11708 -1.93232 D60 2.60148 0.00042 0.00000 -0.05155 -0.05130 2.55019 D61 -0.02709 0.00011 0.00000 -0.09640 -0.09607 -0.12316 D62 1.96559 -0.00031 0.00000 0.08157 0.07976 2.04536 D63 -1.17791 -0.00010 0.00000 0.13667 0.13497 -1.04294 D64 0.00958 -0.00020 0.00000 0.07326 0.07330 0.08288 D65 -3.13392 0.00002 0.00000 0.12837 0.12851 -3.00542 D66 -2.65371 -0.00021 0.00000 0.13263 0.13269 -2.52102 D67 0.48597 0.00001 0.00000 0.18774 0.18789 0.67386 D68 -1.90919 0.00005 0.00000 -0.06551 -0.06307 -1.97226 D69 1.24463 0.00005 0.00000 -0.10503 -0.10352 1.14111 D70 0.03923 -0.00035 0.00000 -0.08701 -0.08683 -0.04760 D71 -3.09013 -0.00035 0.00000 -0.12654 -0.12728 3.06577 D72 2.70562 -0.00024 0.00000 -0.05693 -0.05577 2.64985 D73 -0.42374 -0.00024 0.00000 -0.09646 -0.09622 -0.51996 D74 -0.07756 0.00009 0.00000 0.04370 0.04343 -0.03414 D75 2.00052 0.00012 0.00000 0.05539 0.05537 2.05589 D76 -2.24998 0.00015 0.00000 0.05131 0.05132 -2.19866 D77 -2.17647 0.00024 0.00000 0.06118 0.06091 -2.11556 D78 -0.09839 0.00027 0.00000 0.07287 0.07286 -0.02554 D79 1.93429 0.00030 0.00000 0.06878 0.06881 2.00310 D80 2.08408 0.00013 0.00000 0.04997 0.04964 2.13372 D81 -2.12103 0.00016 0.00000 0.06166 0.06158 -2.05945 D82 -0.08834 0.00019 0.00000 0.05758 0.05753 -0.03081 D83 0.01508 -0.00003 0.00000 -0.12774 -0.12836 -0.11327 D84 -3.12501 -0.00019 0.00000 -0.17088 -0.17268 2.98549 D85 -0.03316 0.00022 0.00000 0.13285 0.13360 0.10044 D86 3.09876 0.00022 0.00000 0.16417 0.16548 -3.01895 Item Value Threshold Converged? Maximum Force 0.005927 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.329822 0.001800 NO RMS Displacement 0.065971 0.001200 NO Predicted change in Energy=-2.178746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464108 1.986079 0.538307 2 6 0 0.721934 1.367430 -0.672868 3 6 0 0.362438 1.190642 1.683036 4 6 0 0.511180 -0.165450 1.541226 5 6 0 -1.183736 0.436984 -0.783378 6 6 0 -1.377595 -0.279920 0.410538 7 6 0 1.472507 -0.713298 0.547279 8 6 0 1.619239 0.156034 -0.693298 9 6 0 -0.955383 -0.589410 -1.859692 10 6 0 -1.303651 -1.724374 0.094945 11 8 0 -1.128098 -1.868614 -1.301162 12 8 0 -1.334531 -2.755942 0.747257 13 8 0 -0.623418 -0.535179 -3.033206 14 1 0 0.144584 3.038104 0.570163 15 1 0 0.635327 1.940990 -1.609844 16 1 0 -0.027396 1.620457 2.618128 17 1 0 0.209191 -0.851895 2.349090 18 1 0 -1.662725 1.389509 -1.026200 19 1 0 -1.938866 0.077697 1.276744 20 1 0 2.474282 -0.789489 1.057270 21 1 0 1.179804 -1.760392 0.261676 22 1 0 2.681568 0.520727 -0.768012 23 1 0 1.433958 -0.449071 -1.621109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384250 0.000000 3 C 1.397663 2.389723 0.000000 4 C 2.374266 2.701176 1.371575 0.000000 5 C 2.619529 2.123563 3.006967 2.939294 0.000000 6 C 2.922832 2.880200 2.609505 2.204320 1.406047 7 C 2.881594 2.526172 2.479351 1.487352 3.185816 8 C 2.490029 1.507665 2.880438 2.514805 2.818460 9 C 3.794535 2.837457 4.178057 3.727840 1.504687 10 C 4.133886 3.775154 3.714190 2.795637 2.336087 11 O 4.558226 3.780126 4.526166 3.696913 2.363679 12 O 5.075976 4.821618 4.396693 3.278366 3.544060 13 O 4.505015 3.316788 5.117939 4.727519 2.514117 14 H 1.099939 2.160929 2.167733 3.367509 3.219057 15 H 2.155435 1.101996 3.388296 3.792327 2.500814 16 H 2.168158 3.384697 1.100504 2.153890 3.782588 17 H 3.376095 3.784249 2.153850 1.102292 3.662487 18 H 2.706843 2.410795 3.388332 3.706135 1.093479 19 H 3.156183 3.541787 2.588381 2.476246 2.223378 20 H 3.466108 3.273591 2.961821 2.115989 4.274730 21 H 3.824238 3.296405 3.375937 2.151313 3.392185 22 H 2.961564 2.136849 3.440173 3.242531 3.866242 23 H 3.396122 2.169288 3.841118 3.306406 2.887769 6 7 8 9 10 6 C 0.000000 7 C 2.886104 0.000000 8 C 3.223278 1.521939 0.000000 9 C 2.329806 3.421039 2.923156 0.000000 10 C 1.480377 2.988970 3.563783 2.286929 0.000000 11 O 2.348641 3.393323 3.466491 1.406467 1.414474 12 O 2.499184 3.477334 4.390850 3.410836 1.220900 13 O 3.534588 4.152650 3.313979 1.220768 3.415000 14 H 3.654011 3.979563 3.475237 4.502553 5.000442 15 H 3.614726 3.521263 2.234773 2.999285 4.483396 16 H 3.210595 3.461868 3.977622 5.078931 4.379860 17 H 2.569636 2.204926 3.501468 4.374812 2.851506 18 H 2.220925 4.089904 3.521871 2.260788 3.328989 19 H 1.092349 3.577046 4.067838 3.354028 2.246688 20 H 3.938893 1.126698 2.165549 4.506806 4.009098 21 H 2.958757 1.124123 2.185810 3.229617 2.489306 22 H 4.301956 2.171321 1.125667 3.956208 4.654799 23 H 3.472900 2.184768 1.123083 2.405320 3.473578 11 12 13 14 15 11 O 0.000000 12 O 2.241871 0.000000 13 O 2.243374 4.441776 0.000000 14 H 5.403467 5.982484 5.132489 0.000000 15 H 4.209280 5.612258 3.121188 2.489361 0.000000 16 H 5.361528 4.935749 6.077794 2.496690 4.291583 17 H 4.018258 2.928198 5.455516 4.277949 4.863636 18 H 3.313124 4.520799 2.968612 2.921063 2.434300 19 H 3.330325 2.945350 4.547712 3.688364 4.293101 20 H 4.438903 4.297686 5.137354 4.507243 4.236835 21 H 2.789370 2.747506 3.950822 4.918578 4.183213 22 H 4.528439 5.400153 4.143546 3.816306 2.629246 23 H 2.946455 4.312232 2.496843 4.315617 2.519986 16 17 18 19 20 16 H 0.000000 17 H 2.498174 0.000000 18 H 4.001095 4.463244 0.000000 19 H 2.798774 2.574532 2.664705 0.000000 20 H 3.808216 2.608320 5.118956 4.502894 0.000000 21 H 4.294221 2.474824 4.434013 3.759659 1.803136 22 H 4.473683 4.208689 4.437830 5.072052 2.256388 23 H 4.938586 4.174303 3.650170 4.477831 2.893420 21 22 23 21 H 0.000000 22 H 2.918742 0.000000 23 H 2.308471 1.795777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304781 0.545849 -0.732428 2 6 0 -1.411001 1.327139 -0.020465 3 6 0 -2.249615 -0.841509 -0.572250 4 6 0 -1.301003 -1.355626 0.274531 5 6 0 0.280423 0.684142 -1.131842 6 6 0 0.303726 -0.721284 -1.097140 7 6 0 -0.925386 -0.621328 1.512245 8 6 0 -1.009137 0.891226 1.365730 9 6 0 1.411119 1.146850 -0.253485 10 6 0 1.437877 -1.139897 -0.242751 11 8 0 2.129703 0.018683 0.181285 12 8 0 1.863097 -2.207252 0.170212 13 8 0 1.773946 2.233628 0.167875 14 1 0 -2.897450 0.981326 -1.550333 15 1 0 -1.314031 2.399551 -0.254826 16 1 0 -2.807685 -1.496590 -1.258206 17 1 0 -1.055294 -2.430056 0.257922 18 1 0 -0.026063 1.283879 -1.993282 19 1 0 -0.081559 -1.377861 -1.880522 20 1 0 -1.636256 -0.947008 2.323445 21 1 0 0.102841 -0.927873 1.847552 22 1 0 -1.777013 1.292275 2.084516 23 1 0 -0.034805 1.368507 1.655896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152624 0.8923637 0.6838125 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2174123048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.015618 0.001337 0.006531 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.474629373873E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9990 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 -0.003492793 0.009097501 0.006949869 2 6 0.011276757 -0.012077414 -0.009413037 3 6 -0.005782265 0.021303691 0.004260305 4 6 0.002396818 -0.022273566 0.001940992 5 6 -0.002149690 -0.006347369 -0.007611285 6 6 -0.002248821 0.000047025 0.004080009 7 6 0.000627706 -0.000653903 -0.002286234 8 6 -0.006049259 0.008607271 -0.001616500 9 6 -0.000206001 0.006863691 0.006966670 10 6 0.000685509 -0.000491540 -0.003260401 11 8 0.004161067 -0.003003492 -0.000334040 12 8 -0.001444123 0.000943792 -0.002342965 13 8 -0.003995825 -0.001673839 0.001346845 14 1 0.001532456 0.000996676 0.000766544 15 1 0.002184704 -0.001808034 -0.001380451 16 1 0.000906892 0.000863987 0.000553462 17 1 0.000758748 -0.001127879 0.000809847 18 1 0.001867149 0.000749713 -0.000819442 19 1 0.000834118 -0.000761325 0.000940902 20 1 -0.000373307 -0.000582101 0.000248526 21 1 -0.000365562 0.000448642 -0.000602471 22 1 -0.000843383 0.000765767 0.000425699 23 1 -0.000280893 0.000112706 0.000377155 ------------------------------------------------------------------- Cartesian Forces: Max 0.022273566 RMS 0.005316714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022723575 RMS 0.002666178 Search for a saddle point. Step number 26 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 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07911 0.00087 0.00155 0.00484 0.00797 Eigenvalues --- 0.00940 0.01165 0.01365 0.01592 0.01913 Eigenvalues --- 0.02040 0.02627 0.02765 0.02796 0.02939 Eigenvalues --- 0.03225 0.03488 0.03596 0.03667 0.03691 Eigenvalues --- 0.03734 0.04005 0.04140 0.04473 0.05404 Eigenvalues --- 0.06349 0.06519 0.06598 0.06904 0.07721 Eigenvalues --- 0.08439 0.09584 0.09786 0.10080 0.10753 Eigenvalues --- 0.12023 0.13015 0.15021 0.15211 0.19357 Eigenvalues --- 0.24422 0.26431 0.27341 0.29015 0.29556 Eigenvalues --- 0.30816 0.32605 0.33092 0.33208 0.33284 Eigenvalues --- 0.33622 0.34123 0.34190 0.35402 0.35582 Eigenvalues --- 0.37327 0.38787 0.45368 0.48582 0.52805 Eigenvalues --- 0.70981 1.20124 1.21270 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D58 1 -0.58392 -0.57612 0.15709 0.15506 0.12777 D60 R1 D67 D33 R2 1 -0.12578 0.12314 0.11671 0.11478 -0.11208 RFO step: Lambda0=1.089602703D-04 Lambda=-4.72032291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03562984 RMS(Int)= 0.00091701 Iteration 2 RMS(Cart)= 0.00116642 RMS(Int)= 0.00021625 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00021625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61585 0.01404 0.00000 0.01889 0.01898 2.63483 R2 2.64120 0.00230 0.00000 -0.00082 -0.00054 2.64066 R3 2.07858 0.00053 0.00000 -0.00053 -0.00053 2.07805 R4 4.01295 0.00380 0.00000 0.07424 0.07411 4.08706 R5 2.84907 -0.00991 0.00000 -0.03534 -0.03523 2.81384 R6 2.08247 0.00006 0.00000 0.00080 0.00080 2.08327 R7 2.59190 0.02272 0.00000 0.04255 0.04272 2.63462 R8 2.07965 0.00049 0.00000 -0.00165 -0.00165 2.07800 R9 4.16556 0.00053 0.00000 -0.03362 -0.03370 4.13186 R10 2.81069 0.00171 0.00000 0.00394 0.00388 2.81457 R11 2.08303 0.00109 0.00000 -0.00031 -0.00031 2.08272 R12 2.65704 0.00439 0.00000 0.00823 0.00794 2.66499 R13 2.84345 -0.00661 0.00000 -0.02714 -0.02718 2.81626 R14 2.06638 0.00002 0.00000 -0.00078 -0.00078 2.06560 R15 2.79751 0.00216 0.00000 0.01117 0.01124 2.80875 R16 2.06424 0.00007 0.00000 -0.00080 -0.00080 2.06344 R17 2.87605 0.00218 0.00000 0.00060 0.00067 2.87672 R18 2.12915 -0.00018 0.00000 -0.00079 -0.00079 2.12836 R19 2.12428 -0.00017 0.00000 -0.00012 -0.00012 2.12417 R20 2.12720 -0.00058 0.00000 0.00118 0.00118 2.12838 R21 2.12232 -0.00033 0.00000 0.00132 0.00132 2.12364 R22 2.65784 -0.00089 0.00000 0.00582 0.00575 2.66359 R23 2.30692 -0.00246 0.00000 -0.00034 -0.00034 2.30658 R24 2.67297 -0.00270 0.00000 -0.00807 -0.00808 2.66489 R25 2.30717 -0.00201 0.00000 -0.00068 -0.00068 2.30648 A1 2.06670 -0.00080 0.00000 -0.00238 -0.00245 2.06425 A2 2.10238 0.00109 0.00000 0.00493 0.00468 2.10706 A3 2.09379 -0.00012 0.00000 0.00419 0.00394 2.09773 A4 1.64507 0.00119 0.00000 -0.01319 -0.01318 1.63189 A5 2.07351 0.00204 0.00000 0.01164 0.01150 2.08501 A6 2.09058 -0.00064 0.00000 0.00640 0.00651 2.09710 A7 1.75314 -0.00228 0.00000 -0.01468 -0.01465 1.73850 A8 1.68431 0.00137 0.00000 0.01743 0.01746 1.70178 A9 2.04143 -0.00152 0.00000 -0.01347 -0.01349 2.02794 A10 2.06023 -0.00340 0.00000 -0.00063 -0.00062 2.05961 A11 2.09372 0.00131 0.00000 0.00735 0.00706 2.10078 A12 2.10880 0.00225 0.00000 0.00012 -0.00017 2.10863 A13 1.58225 0.00147 0.00000 0.01963 0.01952 1.60178 A14 2.09829 -0.00167 0.00000 -0.00738 -0.00742 2.09086 A15 2.10624 0.00085 0.00000 0.00427 0.00406 2.11030 A16 1.76390 -0.00266 0.00000 -0.01599 -0.01593 1.74797 A17 1.67986 0.00069 0.00000 0.01271 0.01268 1.69254 A18 2.02357 0.00098 0.00000 -0.00269 -0.00260 2.02097 A19 1.87857 0.00066 0.00000 0.00142 0.00107 1.87964 A20 1.77207 0.00056 0.00000 -0.00629 -0.00599 1.76607 A21 1.59378 -0.00088 0.00000 -0.03053 -0.03023 1.56355 A22 1.85513 -0.00092 0.00000 0.00851 0.00824 1.86337 A23 2.18012 0.00147 0.00000 0.01582 0.01567 2.19579 A24 2.09652 -0.00070 0.00000 -0.00326 -0.00371 2.09280 A25 1.86600 0.00048 0.00000 0.00271 0.00235 1.86835 A26 1.68829 0.00090 0.00000 0.02648 0.02698 1.71527 A27 1.58731 -0.00091 0.00000 -0.01765 -0.01754 1.56978 A28 1.88556 -0.00253 0.00000 -0.01413 -0.01442 1.87114 A29 2.18616 0.00181 0.00000 0.01158 0.01164 2.19780 A30 2.11082 0.00061 0.00000 -0.00128 -0.00108 2.10974 A31 1.97865 0.00075 0.00000 0.00536 0.00531 1.98397 A32 1.87245 -0.00029 0.00000 -0.00012 -0.00015 1.87230 A33 1.92260 -0.00018 0.00000 -0.00126 -0.00122 1.92138 A34 1.89850 0.00018 0.00000 0.00356 0.00356 1.90206 A35 1.92844 -0.00061 0.00000 -0.00614 -0.00613 1.92231 A36 1.85827 0.00015 0.00000 -0.00154 -0.00154 1.85672 A37 1.97200 0.00352 0.00000 0.00744 0.00759 1.97959 A38 1.87786 -0.00180 0.00000 -0.00528 -0.00529 1.87257 A39 1.92401 -0.00093 0.00000 0.00265 0.00259 1.92661 A40 1.90725 -0.00023 0.00000 -0.00201 -0.00205 1.90521 A41 1.92809 -0.00159 0.00000 -0.00671 -0.00677 1.92132 A42 1.84982 0.00086 0.00000 0.00367 0.00369 1.85351 A43 1.89411 0.00407 0.00000 0.01079 0.00986 1.90398 A44 2.34421 0.00000 0.00000 0.00814 0.00834 2.35255 A45 2.04378 -0.00404 0.00000 -0.01741 -0.01722 2.02656 A46 1.89243 0.00164 0.00000 0.01045 0.00984 1.90226 A47 2.35924 0.00069 0.00000 -0.00389 -0.00363 2.35561 A48 2.03122 -0.00232 0.00000 -0.00622 -0.00597 2.02525 A49 1.89068 -0.00212 0.00000 -0.00624 -0.00735 1.88333 D1 1.21282 -0.00126 0.00000 -0.01448 -0.01460 1.19822 D2 -0.60904 0.00025 0.00000 0.00778 0.00785 -0.60119 D3 2.95795 0.00094 0.00000 -0.00086 -0.00096 2.95699 D4 -1.71352 -0.00213 0.00000 -0.05013 -0.05022 -1.76373 D5 2.74781 -0.00062 0.00000 -0.02788 -0.02777 2.72005 D6 0.03161 0.00006 0.00000 -0.03652 -0.03658 -0.00497 D7 -0.01098 -0.00018 0.00000 0.00286 0.00296 -0.00802 D8 -2.93857 -0.00129 0.00000 -0.03246 -0.03243 -2.97100 D9 2.91645 0.00084 0.00000 0.03843 0.03848 2.95493 D10 -0.01115 -0.00027 0.00000 0.00312 0.00309 -0.00806 D11 -0.93644 -0.00252 0.00000 -0.03924 -0.03936 -0.97580 D12 -2.88116 -0.00197 0.00000 -0.04648 -0.04629 -2.92745 D13 1.28789 -0.00111 0.00000 -0.03447 -0.03449 1.25340 D14 1.16374 -0.00055 0.00000 -0.03343 -0.03340 1.13034 D15 -0.78098 0.00000 0.00000 -0.04066 -0.04033 -0.82130 D16 -2.89511 0.00086 0.00000 -0.02865 -0.02853 -2.92364 D17 -3.04217 -0.00229 0.00000 -0.04612 -0.04623 -3.08840 D18 1.29630 -0.00174 0.00000 -0.05335 -0.05317 1.24313 D19 -0.81783 -0.00088 0.00000 -0.04135 -0.04137 -0.85920 D20 0.60382 0.00100 0.00000 -0.00933 -0.00941 0.59441 D21 -1.50302 0.00033 0.00000 -0.00783 -0.00793 -1.51094 D22 2.77058 0.00080 0.00000 -0.01065 -0.01071 2.75987 D23 -1.15559 0.00036 0.00000 0.01153 0.01166 -1.14393 D24 3.02076 -0.00031 0.00000 0.01302 0.01314 3.03390 D25 1.01117 0.00016 0.00000 0.01021 0.01036 1.02153 D26 -2.95132 0.00051 0.00000 0.00365 0.00361 -2.94772 D27 1.22502 -0.00015 0.00000 0.00515 0.00508 1.23011 D28 -0.78457 0.00031 0.00000 0.00234 0.00230 -0.78227 D29 -1.18314 0.00049 0.00000 -0.01290 -0.01276 -1.19590 D30 0.61848 -0.00198 0.00000 -0.02086 -0.02080 0.59768 D31 -2.88770 -0.00127 0.00000 -0.03989 -0.03985 -2.92755 D32 1.74252 0.00148 0.00000 0.02365 0.02373 1.76625 D33 -2.73905 -0.00099 0.00000 0.01569 0.01568 -2.72336 D34 0.03796 -0.00028 0.00000 -0.00334 -0.00337 0.03459 D35 1.13401 0.00068 0.00000 -0.03763 -0.03773 1.09628 D36 3.07493 -0.00159 0.00000 -0.04228 -0.04246 3.03247 D37 -1.09091 -0.00103 0.00000 -0.04378 -0.04394 -1.13485 D38 -0.97799 0.00240 0.00000 -0.03257 -0.03244 -1.01043 D39 0.96292 0.00013 0.00000 -0.03723 -0.03717 0.92575 D40 3.08027 0.00069 0.00000 -0.03872 -0.03865 3.04162 D41 -3.03788 0.00178 0.00000 -0.02967 -0.02953 -3.06740 D42 -1.09696 -0.00049 0.00000 -0.03433 -0.03426 -1.13122 D43 1.02039 0.00008 0.00000 -0.03583 -0.03573 0.98466 D44 -0.56559 0.00029 0.00000 0.01270 0.01272 -0.55287 D45 1.53071 0.00077 0.00000 0.02034 0.02035 1.55106 D46 -2.73661 0.00069 0.00000 0.01780 0.01781 -2.71880 D47 1.13297 -0.00005 0.00000 0.02424 0.02420 1.15717 D48 -3.05391 0.00044 0.00000 0.03187 0.03183 -3.02209 D49 -1.03805 0.00035 0.00000 0.02933 0.02929 -1.00876 D50 2.92401 -0.00039 0.00000 0.02940 0.02942 2.95343 D51 -1.26288 0.00009 0.00000 0.03704 0.03705 -1.22583 D52 0.75298 0.00001 0.00000 0.03449 0.03451 0.78749 D53 -0.10755 0.00003 0.00000 0.03965 0.03983 -0.06772 D54 -1.90822 -0.00019 0.00000 0.01435 0.01432 -1.89390 D55 1.70162 0.00009 0.00000 0.02418 0.02417 1.72579 D56 1.77996 0.00054 0.00000 0.03680 0.03707 1.81703 D57 -0.02072 0.00032 0.00000 0.01151 0.01156 -0.00915 D58 -2.69406 0.00060 0.00000 0.02134 0.02141 -2.67265 D59 -1.93232 -0.00009 0.00000 0.07079 0.07116 -1.86116 D60 2.55019 -0.00031 0.00000 0.04550 0.04565 2.59584 D61 -0.12316 -0.00003 0.00000 0.05533 0.05550 -0.06766 D62 2.04536 -0.00020 0.00000 -0.05235 -0.05287 1.99249 D63 -1.04294 -0.00092 0.00000 -0.08938 -0.08990 -1.13284 D64 0.08288 -0.00084 0.00000 -0.05429 -0.05443 0.02846 D65 -3.00542 -0.00156 0.00000 -0.09132 -0.09145 -3.09687 D66 -2.52102 -0.00110 0.00000 -0.09357 -0.09343 -2.61445 D67 0.67386 -0.00182 0.00000 -0.13061 -0.13045 0.54341 D68 -1.97226 0.00012 0.00000 0.02466 0.02537 -1.94690 D69 1.14111 0.00033 0.00000 0.04076 0.04121 1.18231 D70 -0.04760 0.00037 0.00000 0.03446 0.03465 -0.01296 D71 3.06577 0.00057 0.00000 0.05055 0.05049 3.11625 D72 2.64985 0.00054 0.00000 0.02946 0.02973 2.67959 D73 -0.51996 0.00074 0.00000 0.04556 0.04557 -0.47439 D74 -0.03414 0.00028 0.00000 0.00500 0.00495 -0.02919 D75 2.05589 0.00012 0.00000 0.00175 0.00174 2.05763 D76 -2.19866 0.00011 0.00000 0.00117 0.00115 -2.19751 D77 -2.11556 0.00006 0.00000 -0.00068 -0.00072 -2.11628 D78 -0.02554 -0.00011 0.00000 -0.00393 -0.00393 -0.02946 D79 2.00310 -0.00011 0.00000 -0.00452 -0.00452 1.99858 D80 2.13372 0.00012 0.00000 0.00257 0.00253 2.13624 D81 -2.05945 -0.00005 0.00000 -0.00068 -0.00068 -2.06013 D82 -0.03081 -0.00005 0.00000 -0.00127 -0.00127 -0.03208 D83 -0.11327 0.00109 0.00000 0.07682 0.07671 -0.03657 D84 2.98549 0.00176 0.00000 0.10730 0.10668 3.09217 D85 0.10044 -0.00114 0.00000 -0.06994 -0.06964 0.03080 D86 -3.01895 -0.00134 0.00000 -0.08259 -0.08209 -3.10104 Item Value Threshold Converged? Maximum Force 0.022724 0.000450 NO RMS Force 0.002666 0.000300 NO Maximum Displacement 0.226874 0.001800 NO RMS Displacement 0.035590 0.001200 NO Predicted change in Energy=-2.686129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472711 2.009386 0.527803 2 6 0 0.748523 1.366785 -0.678449 3 6 0 0.346057 1.228691 1.679815 4 6 0 0.493505 -0.151994 1.554473 5 6 0 -1.193516 0.419343 -0.770421 6 6 0 -1.368417 -0.316235 0.420016 7 6 0 1.455505 -0.706519 0.561807 8 6 0 1.615924 0.156500 -0.681917 9 6 0 -0.979715 -0.573109 -1.861441 10 6 0 -1.276085 -1.756475 0.064565 11 8 0 -1.065865 -1.873674 -1.324943 12 8 0 -1.329600 -2.804064 0.688591 13 8 0 -0.743474 -0.499573 -3.056690 14 1 0 0.192776 3.072647 0.546796 15 1 0 0.683299 1.921423 -1.628949 16 1 0 -0.026643 1.672892 2.614145 17 1 0 0.209394 -0.828688 2.376696 18 1 0 -1.646650 1.388146 -0.996006 19 1 0 -1.930565 0.009468 1.297631 20 1 0 2.453154 -0.795955 1.076781 21 1 0 1.153351 -1.749862 0.272583 22 1 0 2.683123 0.509707 -0.751639 23 1 0 1.427929 -0.457220 -1.604356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394292 0.000000 3 C 1.397376 2.396343 0.000000 4 C 2.392916 2.712502 1.394181 0.000000 5 C 2.643848 2.162781 3.004827 2.928754 0.000000 6 C 2.968145 2.919010 2.629318 2.186486 1.410250 7 C 2.888456 2.517270 2.495167 1.489406 3.171705 8 C 2.490691 1.489022 2.887894 2.521197 2.823097 9 C 3.806220 2.854727 4.188634 3.743820 1.490302 10 C 4.177869 3.795505 3.761861 2.815251 2.331996 11 O 4.569250 3.769686 4.543871 3.699575 2.362566 12 O 5.142323 4.856272 4.478110 3.332708 3.540846 13 O 4.541208 3.371257 5.158338 4.786831 2.504790 14 H 1.099658 2.172566 2.169655 3.391778 3.270610 15 H 2.168793 1.102419 3.397283 3.803848 2.552597 16 H 2.171499 3.396433 1.099632 2.173399 3.793186 17 H 3.397412 3.800615 2.176494 1.102127 3.664708 18 H 2.683211 2.416227 3.340108 3.668411 1.093068 19 H 3.219945 3.595096 2.610666 2.442980 2.233400 20 H 3.477567 3.265585 2.983739 2.117333 4.264658 21 H 3.828884 3.283571 3.391726 2.152167 3.361710 22 H 2.961744 2.117219 3.448302 3.248143 3.877738 23 H 3.397453 2.155433 3.846885 3.308250 2.887177 6 7 8 9 10 6 C 0.000000 7 C 2.854288 0.000000 8 C 3.216213 1.522296 0.000000 9 C 2.328545 3.438055 2.942949 0.000000 10 C 1.486325 2.968374 3.546890 2.279845 0.000000 11 O 2.358397 3.358479 3.424483 1.409512 1.410199 12 O 2.502585 3.488923 4.395378 3.406207 1.220539 13 O 3.537181 4.239322 3.411267 1.220588 3.406715 14 H 3.733352 3.984571 3.469726 4.523923 5.070554 15 H 3.662637 3.507391 2.209437 3.007051 4.498234 16 H 3.251336 3.474255 3.982649 5.097424 4.452193 17 H 2.565286 2.204890 3.507711 4.409207 2.900584 18 H 2.233260 4.054352 3.501427 2.245061 3.339277 19 H 1.091925 3.538297 4.064211 3.350112 2.251078 20 H 3.907157 1.126278 2.168212 4.524091 3.981759 21 H 2.904537 1.124061 2.181573 3.238639 2.438335 22 H 4.297666 2.170574 1.126290 3.977503 4.634339 23 H 3.455070 2.180635 1.123783 2.424102 3.432937 11 12 13 14 15 11 O 0.000000 12 O 2.233719 0.000000 13 O 2.234063 4.436367 0.000000 14 H 5.436330 6.072353 5.159692 0.000000 15 H 4.189840 5.634979 3.152038 2.509939 0.000000 16 H 5.401345 5.044660 6.114884 2.506270 4.309250 17 H 4.052211 3.019986 5.526116 4.309202 4.881894 18 H 3.329412 4.529130 2.936941 2.932792 2.472582 19 H 3.342428 2.940757 4.541851 3.802025 4.364943 20 H 4.394685 4.300282 5.233723 4.511793 4.223448 21 H 2.737214 2.729368 4.030537 4.924885 4.161143 22 H 4.479296 5.399749 4.251291 3.802160 2.600368 23 H 2.881566 4.285937 2.612673 4.314281 2.492593 16 17 18 19 20 16 H 0.000000 17 H 2.523885 0.000000 18 H 3.967202 4.442338 0.000000 19 H 2.850457 2.538959 2.691121 0.000000 20 H 3.822052 2.593320 5.086761 4.462564 0.000000 21 H 4.311675 2.483326 4.392769 3.695471 1.801711 22 H 4.474856 4.206794 4.424738 5.073053 2.258486 23 H 4.944583 4.179903 3.637101 4.463049 2.890385 21 22 23 21 H 0.000000 22 H 2.914599 0.000000 23 H 2.295478 1.799329 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327974 0.592625 -0.705739 2 6 0 -1.423159 1.334593 0.052445 3 6 0 -2.278440 -0.801122 -0.618134 4 6 0 -1.318346 -1.370887 0.216929 5 6 0 0.282820 0.690951 -1.110733 6 6 0 0.306314 -0.718994 -1.093122 7 6 0 -0.931257 -0.680520 1.478628 8 6 0 -1.011068 0.837331 1.394122 9 6 0 1.409497 1.150391 -0.250203 10 6 0 1.449613 -1.129059 -0.236456 11 8 0 2.107367 0.025904 0.234799 12 8 0 1.909371 -2.196801 0.135384 13 8 0 1.823996 2.238699 0.115326 14 1 0 -2.944221 1.076669 -1.477225 15 1 0 -1.314161 2.418051 -0.119507 16 1 0 -2.860227 -1.422866 -1.313942 17 1 0 -1.099707 -2.450270 0.174347 18 1 0 -0.058147 1.314583 -1.941168 19 1 0 -0.067211 -1.375858 -1.881353 20 1 0 -1.630993 -1.039815 2.284716 21 1 0 0.101164 -0.997023 1.790791 22 1 0 -1.771370 1.209464 2.137082 23 1 0 -0.028996 1.292790 1.695750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197165 0.8805661 0.6754043 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4573971095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010088 -0.001065 0.000481 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501131399716E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 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 -0.000775720 0.000388904 -0.000041203 2 6 0.000381933 0.000819521 0.000375269 3 6 -0.000506997 -0.001498288 -0.000362386 4 6 -0.000297399 0.001244662 -0.000070682 5 6 -0.002092979 -0.001284768 0.000299492 6 6 0.000788016 0.000600848 -0.000854136 7 6 -0.000006162 -0.000038262 0.000073276 8 6 0.000246373 -0.000422118 -0.000124049 9 6 0.000712777 0.000231005 0.000254805 10 6 0.000291539 -0.000126875 -0.000420814 11 8 0.001561449 0.000510170 0.000237059 12 8 -0.000749797 -0.000060165 0.000057066 13 8 -0.001194583 -0.000107402 -0.000073620 14 1 0.000490387 0.000108716 0.000014311 15 1 0.000168194 -0.000591514 -0.000203643 16 1 0.000223371 -0.000064410 -0.000023746 17 1 0.000243160 0.000450274 0.000401429 18 1 0.000844355 0.000444272 0.000356004 19 1 -0.000059997 -0.000398231 0.000199954 20 1 -0.000084634 -0.000238283 0.000087303 21 1 -0.000053458 0.000055509 -0.000216622 22 1 0.000031614 -0.000027723 0.000073324 23 1 -0.000161444 0.000004158 -0.000038390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092979 RMS 0.000568531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149432 RMS 0.000220488 Search for a saddle point. Step number 27 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 10 11 13 19 21 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07786 0.00157 0.00266 0.00621 0.00800 Eigenvalues --- 0.00931 0.01160 0.01350 0.01565 0.01920 Eigenvalues --- 0.02036 0.02645 0.02721 0.02819 0.02937 Eigenvalues --- 0.03210 0.03444 0.03594 0.03674 0.03704 Eigenvalues --- 0.03736 0.03984 0.04156 0.04531 0.05388 Eigenvalues --- 0.06290 0.06494 0.06556 0.06904 0.07711 Eigenvalues --- 0.08443 0.09686 0.09845 0.10138 0.10760 Eigenvalues --- 0.12030 0.13016 0.15051 0.15225 0.19771 Eigenvalues --- 0.24600 0.26667 0.27497 0.29102 0.29891 Eigenvalues --- 0.30977 0.32720 0.33093 0.33212 0.33287 Eigenvalues --- 0.33625 0.34189 0.34288 0.35403 0.35601 Eigenvalues --- 0.37379 0.38853 0.45387 0.49199 0.53040 Eigenvalues --- 0.71123 1.20144 1.21283 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D60 1 0.58936 0.57248 -0.15580 -0.15524 0.13045 D58 D67 R1 D33 R2 1 -0.12260 -0.12194 -0.12191 -0.11339 0.11245 RFO step: Lambda0=2.936200599D-06 Lambda=-9.11934139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03972701 RMS(Int)= 0.00114127 Iteration 2 RMS(Cart)= 0.00148555 RMS(Int)= 0.00026110 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00026110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63483 0.00008 0.00000 -0.00294 -0.00290 2.63193 R2 2.64066 0.00023 0.00000 0.00082 0.00094 2.64160 R3 2.07805 -0.00002 0.00000 -0.00116 -0.00116 2.07689 R4 4.08706 0.00022 0.00000 -0.00362 -0.00359 4.08347 R5 2.81384 0.00028 0.00000 0.01600 0.01600 2.82985 R6 2.08327 -0.00013 0.00000 -0.00177 -0.00177 2.08150 R7 2.63462 -0.00115 0.00000 -0.01033 -0.01025 2.62437 R8 2.07800 -0.00012 0.00000 -0.00019 -0.00019 2.07781 R9 4.13186 -0.00029 0.00000 -0.02702 -0.02707 4.10479 R10 2.81457 0.00007 0.00000 -0.00214 -0.00221 2.81236 R11 2.08272 -0.00004 0.00000 0.00099 0.00099 2.08371 R12 2.66499 -0.00089 0.00000 -0.00411 -0.00407 2.66092 R13 2.81626 -0.00036 0.00000 -0.00180 -0.00178 2.81448 R14 2.06560 -0.00003 0.00000 -0.00134 -0.00134 2.06426 R15 2.80875 0.00007 0.00000 0.00336 0.00338 2.81212 R16 2.06344 0.00007 0.00000 0.00231 0.00231 2.06574 R17 2.87672 -0.00013 0.00000 -0.00160 -0.00169 2.87503 R18 2.12836 -0.00002 0.00000 -0.00045 -0.00045 2.12791 R19 2.12417 0.00002 0.00000 0.00040 0.00040 2.12457 R20 2.12838 0.00002 0.00000 -0.00051 -0.00051 2.12787 R21 2.12364 0.00006 0.00000 -0.00052 -0.00052 2.12313 R22 2.66359 -0.00041 0.00000 -0.00149 -0.00155 2.66204 R23 2.30658 -0.00017 0.00000 -0.00042 -0.00042 2.30616 R24 2.66489 -0.00021 0.00000 0.00019 0.00013 2.66502 R25 2.30648 0.00011 0.00000 -0.00017 -0.00017 2.30631 A1 2.06425 -0.00031 0.00000 -0.00930 -0.00944 2.05481 A2 2.10706 0.00011 0.00000 0.00397 0.00395 2.11100 A3 2.09773 0.00023 0.00000 0.00858 0.00854 2.10627 A4 1.63189 -0.00001 0.00000 -0.00813 -0.00832 1.62358 A5 2.08501 0.00010 0.00000 -0.00107 -0.00097 2.08404 A6 2.09710 0.00018 0.00000 0.02028 0.02030 2.11740 A7 1.73850 -0.00022 0.00000 0.00870 0.00854 1.74703 A8 1.70178 0.00011 0.00000 -0.00583 -0.00544 1.69633 A9 2.02794 -0.00023 0.00000 -0.01661 -0.01670 2.01124 A10 2.05961 0.00029 0.00000 0.00902 0.00893 2.06853 A11 2.10078 -0.00009 0.00000 -0.00258 -0.00264 2.09814 A12 2.10863 -0.00017 0.00000 -0.00370 -0.00372 2.10491 A13 1.60178 0.00009 0.00000 0.01454 0.01440 1.61618 A14 2.09086 0.00021 0.00000 0.00695 0.00708 2.09794 A15 2.11030 -0.00019 0.00000 -0.02105 -0.02135 2.08895 A16 1.74797 -0.00026 0.00000 -0.01767 -0.01789 1.73007 A17 1.69254 0.00017 0.00000 0.02511 0.02564 1.71818 A18 2.02097 -0.00003 0.00000 0.00545 0.00541 2.02639 A19 1.87964 -0.00006 0.00000 -0.00167 -0.00235 1.87729 A20 1.76607 -0.00019 0.00000 -0.02817 -0.02774 1.73834 A21 1.56355 -0.00001 0.00000 -0.00643 -0.00603 1.55752 A22 1.86337 0.00016 0.00000 0.00401 0.00362 1.86698 A23 2.19579 -0.00006 0.00000 0.00056 0.00046 2.19625 A24 2.09280 0.00002 0.00000 0.01454 0.01435 2.10715 A25 1.86835 0.00021 0.00000 0.00662 0.00581 1.87416 A26 1.71527 -0.00005 0.00000 0.02519 0.02577 1.74104 A27 1.56978 -0.00008 0.00000 0.00307 0.00338 1.57316 A28 1.87114 0.00000 0.00000 -0.00120 -0.00171 1.86943 A29 2.19780 -0.00002 0.00000 -0.00276 -0.00274 2.19506 A30 2.10974 -0.00002 0.00000 -0.01252 -0.01266 2.09708 A31 1.98397 0.00001 0.00000 -0.00505 -0.00516 1.97881 A32 1.87230 -0.00001 0.00000 0.00400 0.00405 1.87635 A33 1.92138 0.00004 0.00000 0.00652 0.00652 1.92790 A34 1.90206 0.00004 0.00000 0.00769 0.00784 1.90990 A35 1.92231 -0.00006 0.00000 -0.00572 -0.00578 1.91653 A36 1.85672 -0.00002 0.00000 -0.00733 -0.00735 1.84938 A37 1.97959 -0.00014 0.00000 0.00096 0.00090 1.98049 A38 1.87257 0.00008 0.00000 -0.00192 -0.00193 1.87064 A39 1.92661 -0.00002 0.00000 -0.00605 -0.00600 1.92061 A40 1.90521 -0.00005 0.00000 -0.00274 -0.00257 1.90263 A41 1.92132 0.00011 0.00000 0.00281 0.00267 1.92399 A42 1.85351 0.00003 0.00000 0.00729 0.00728 1.86079 A43 1.90398 0.00000 0.00000 -0.00139 -0.00244 1.90153 A44 2.35255 0.00011 0.00000 -0.00030 0.00001 2.35256 A45 2.02656 -0.00011 0.00000 0.00210 0.00242 2.02897 A46 1.90226 -0.00014 0.00000 -0.00120 -0.00221 1.90006 A47 2.35561 -0.00007 0.00000 -0.00255 -0.00219 2.35343 A48 2.02525 0.00021 0.00000 0.00400 0.00436 2.02961 A49 1.88333 -0.00001 0.00000 0.00319 0.00173 1.88506 D1 1.19822 -0.00015 0.00000 -0.00010 -0.00042 1.19780 D2 -0.60119 0.00009 0.00000 -0.00520 -0.00524 -0.60642 D3 2.95699 0.00000 0.00000 -0.00832 -0.00851 2.94848 D4 -1.76373 -0.00033 0.00000 -0.02141 -0.02157 -1.78530 D5 2.72005 -0.00009 0.00000 -0.02651 -0.02639 2.69366 D6 -0.00497 -0.00017 0.00000 -0.02963 -0.02966 -0.03462 D7 -0.00802 0.00007 0.00000 0.00639 0.00640 -0.00162 D8 -2.97100 -0.00011 0.00000 -0.01032 -0.01016 -2.98116 D9 2.95493 0.00023 0.00000 0.02710 0.02701 2.98193 D10 -0.00806 0.00005 0.00000 0.01040 0.01044 0.00239 D11 -0.97580 -0.00005 0.00000 -0.05526 -0.05519 -1.03099 D12 -2.92745 -0.00013 0.00000 -0.04721 -0.04691 -2.97436 D13 1.25340 -0.00013 0.00000 -0.05762 -0.05762 1.19578 D14 1.13034 0.00002 0.00000 -0.05677 -0.05671 1.07363 D15 -0.82130 -0.00006 0.00000 -0.04871 -0.04843 -0.86973 D16 -2.92364 -0.00006 0.00000 -0.05912 -0.05914 -2.98278 D17 -3.08840 -0.00024 0.00000 -0.07352 -0.07353 3.12125 D18 1.24313 -0.00032 0.00000 -0.06546 -0.06525 1.17788 D19 -0.85920 -0.00032 0.00000 -0.07587 -0.07596 -0.93516 D20 0.59441 -0.00016 0.00000 0.01144 0.01156 0.60597 D21 -1.51094 -0.00007 0.00000 0.01560 0.01555 -1.49539 D22 2.75987 -0.00014 0.00000 0.01116 0.01111 2.77097 D23 -1.14393 -0.00004 0.00000 0.01608 0.01650 -1.12742 D24 3.03390 0.00005 0.00000 0.02024 0.02050 3.05440 D25 1.02153 -0.00002 0.00000 0.01580 0.01605 1.03758 D26 -2.94772 0.00001 0.00000 0.02287 0.02304 -2.92468 D27 1.23011 0.00010 0.00000 0.02703 0.02703 1.25714 D28 -0.78227 0.00003 0.00000 0.02260 0.02258 -0.75968 D29 -1.19590 0.00006 0.00000 0.00363 0.00391 -1.19199 D30 0.59768 -0.00015 0.00000 -0.00717 -0.00716 0.59052 D31 -2.92755 -0.00017 0.00000 -0.03200 -0.03160 -2.95915 D32 1.76625 0.00025 0.00000 0.02054 0.02066 1.78690 D33 -2.72336 0.00004 0.00000 0.00974 0.00959 -2.71377 D34 0.03459 0.00002 0.00000 -0.01509 -0.01485 0.01974 D35 1.09628 -0.00008 0.00000 -0.05656 -0.05667 1.03961 D36 3.03247 -0.00004 0.00000 -0.04637 -0.04668 2.98579 D37 -1.13485 -0.00008 0.00000 -0.05636 -0.05645 -1.19130 D38 -1.01043 -0.00028 0.00000 -0.06447 -0.06448 -1.07492 D39 0.92575 -0.00023 0.00000 -0.05429 -0.05449 0.87126 D40 3.04162 -0.00027 0.00000 -0.06427 -0.06427 2.97736 D41 -3.06740 -0.00023 0.00000 -0.07275 -0.07255 -3.13996 D42 -1.13122 -0.00019 0.00000 -0.06256 -0.06256 -1.19378 D43 0.98466 -0.00023 0.00000 -0.07254 -0.07234 0.91232 D44 -0.55287 0.00010 0.00000 0.01430 0.01422 -0.53865 D45 1.55106 0.00015 0.00000 0.02359 0.02366 1.57472 D46 -2.71880 0.00014 0.00000 0.02050 0.02059 -2.69821 D47 1.15717 0.00011 0.00000 0.02264 0.02217 1.17935 D48 -3.02209 0.00015 0.00000 0.03193 0.03162 -2.99047 D49 -1.00876 0.00014 0.00000 0.02883 0.02855 -0.98021 D50 2.95343 0.00015 0.00000 0.04361 0.04355 2.99697 D51 -1.22583 0.00020 0.00000 0.05290 0.05299 -1.17284 D52 0.78749 0.00019 0.00000 0.04980 0.04993 0.83742 D53 -0.06772 0.00014 0.00000 0.06003 0.06018 -0.00754 D54 -1.89390 0.00011 0.00000 0.02965 0.02957 -1.86433 D55 1.72579 0.00020 0.00000 0.06816 0.06806 1.79384 D56 1.81703 -0.00003 0.00000 0.02922 0.02945 1.84648 D57 -0.00915 -0.00006 0.00000 -0.00116 -0.00116 -0.01031 D58 -2.67265 0.00003 0.00000 0.03734 0.03733 -2.63533 D59 -1.86116 0.00023 0.00000 0.06965 0.06985 -1.79131 D60 2.59584 0.00020 0.00000 0.03927 0.03925 2.63509 D61 -0.06766 0.00029 0.00000 0.07777 0.07773 0.01007 D62 1.99249 -0.00031 0.00000 -0.06470 -0.06512 1.92736 D63 -1.13284 -0.00049 0.00000 -0.09860 -0.09894 -1.23178 D64 0.02846 -0.00022 0.00000 -0.05272 -0.05256 -0.02411 D65 -3.09687 -0.00040 0.00000 -0.08662 -0.08637 3.09994 D66 -2.61445 -0.00043 0.00000 -0.08541 -0.08560 -2.70005 D67 0.54341 -0.00061 0.00000 -0.11931 -0.11941 0.42400 D68 -1.94690 0.00011 0.00000 0.03805 0.03848 -1.90841 D69 1.18231 0.00016 0.00000 0.06599 0.06634 1.24865 D70 -0.01296 0.00032 0.00000 0.05462 0.05443 0.04147 D71 3.11625 0.00037 0.00000 0.08256 0.08229 -3.08465 D72 2.67959 0.00024 0.00000 0.02146 0.02157 2.70115 D73 -0.47439 0.00028 0.00000 0.04940 0.04942 -0.42496 D74 -0.02919 0.00001 0.00000 -0.01365 -0.01361 -0.04280 D75 2.05763 0.00000 0.00000 -0.01737 -0.01727 2.04036 D76 -2.19751 0.00006 0.00000 -0.00856 -0.00845 -2.20596 D77 -2.11628 0.00000 0.00000 -0.02084 -0.02090 -2.13718 D78 -0.02946 -0.00002 0.00000 -0.02456 -0.02455 -0.05402 D79 1.99858 0.00005 0.00000 -0.01576 -0.01574 1.98285 D80 2.13624 0.00003 0.00000 -0.01322 -0.01329 2.12296 D81 -2.06013 0.00001 0.00000 -0.01694 -0.01694 -2.07706 D82 -0.03208 0.00008 0.00000 -0.00814 -0.00812 -0.04020 D83 -0.03657 0.00043 0.00000 0.08692 0.08671 0.05015 D84 3.09217 0.00057 0.00000 0.11369 0.11345 -3.07756 D85 0.03080 -0.00046 0.00000 -0.08752 -0.08735 -0.05655 D86 -3.10104 -0.00050 0.00000 -0.10948 -0.10934 3.07281 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.194927 0.001800 NO RMS Displacement 0.039668 0.001200 NO Predicted change in Energy=-5.568660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470489 2.018459 0.504003 2 6 0 0.743884 1.352533 -0.688293 3 6 0 0.340611 1.249034 1.663814 4 6 0 0.488084 -0.128379 1.565687 5 6 0 -1.205523 0.422188 -0.748840 6 6 0 -1.347725 -0.342997 0.424620 7 6 0 1.444622 -0.710997 0.585670 8 6 0 1.615361 0.134927 -0.667297 9 6 0 -0.988991 -0.535509 -1.868716 10 6 0 -1.234076 -1.773577 0.030914 11 8 0 -0.972311 -1.846274 -1.352940 12 8 0 -1.328651 -2.838358 0.619799 13 8 0 -0.846626 -0.428656 -3.076030 14 1 0 0.215309 3.087460 0.508717 15 1 0 0.680825 1.868206 -1.659566 16 1 0 -0.021823 1.708266 2.594791 17 1 0 0.221650 -0.768596 2.422996 18 1 0 -1.651639 1.402505 -0.931078 19 1 0 -1.930977 -0.060400 1.304916 20 1 0 2.438461 -0.817024 1.104332 21 1 0 1.131115 -1.752804 0.302216 22 1 0 2.682613 0.488696 -0.728452 23 1 0 1.430039 -0.487085 -1.584375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392757 0.000000 3 C 1.397872 2.388671 0.000000 4 C 2.395078 2.709052 1.388756 0.000000 5 C 2.631865 2.160879 2.982467 2.920354 0.000000 6 C 2.981389 2.913456 2.630712 2.172162 1.408097 7 C 2.899230 2.524316 2.494585 1.488235 3.176208 8 C 2.496071 1.497490 2.881024 2.515215 2.836645 9 C 3.779236 2.821517 4.175069 3.760669 1.489359 10 C 4.184363 3.768574 3.779177 2.833379 2.330282 11 O 4.523944 3.690454 4.517245 3.688129 2.359076 12 O 5.180636 4.854902 4.536869 3.396942 3.538289 13 O 4.532085 3.376928 5.166265 4.839127 2.503708 14 H 1.099045 2.173061 2.174801 3.396059 3.271680 15 H 2.178956 1.101484 3.397643 3.798126 2.545330 16 H 2.170251 3.389911 1.099532 2.166177 3.772932 17 H 3.392953 3.801583 2.159014 1.102652 3.676320 18 H 2.634821 2.408313 3.275069 3.627100 1.092361 19 H 3.275691 3.622726 2.646420 2.434025 2.230938 20 H 3.503324 3.285129 2.997097 2.119210 4.271828 21 H 3.834002 3.282404 3.389672 2.156062 3.360831 22 H 2.958482 2.122851 3.433078 3.234164 3.888759 23 H 3.399972 2.158233 3.840794 3.307392 2.910513 6 7 8 9 10 6 C 0.000000 7 C 2.821093 0.000000 8 C 3.193834 1.521403 0.000000 9 C 2.329193 3.460821 2.945427 0.000000 10 C 1.488112 2.934665 3.499883 2.280674 0.000000 11 O 2.358070 3.299792 3.330362 1.408690 1.410269 12 O 2.503055 3.495408 4.377699 3.407520 1.220446 13 O 3.537370 4.328692 3.490128 1.220365 3.407643 14 H 3.770701 3.993170 3.472838 4.497602 5.094967 15 H 3.653528 3.503820 2.205042 2.934259 4.448275 16 H 3.267314 3.469850 3.974543 5.088500 4.490685 17 H 2.576349 2.207882 3.508375 4.465285 2.975093 18 H 2.230932 4.044038 3.514203 2.252591 3.344739 19 H 1.093145 3.512159 4.062547 3.344399 2.245824 20 H 3.875812 1.126041 2.173103 4.545954 3.943951 21 H 2.854327 1.124275 2.176690 3.269496 2.380791 22 H 4.273747 2.167671 1.126019 3.978677 4.586389 23 H 3.431151 2.181615 1.123510 2.436165 3.370716 11 12 13 14 15 11 O 0.000000 12 O 2.236718 0.000000 13 O 2.234833 4.438262 0.000000 14 H 5.405362 6.124661 5.132366 0.000000 15 H 4.077283 5.602254 3.100814 2.530758 0.000000 16 H 5.396551 5.126420 6.115958 2.511994 4.314957 17 H 4.104220 3.152596 5.612134 4.305075 4.881688 18 H 3.345746 4.527081 2.932919 2.897857 2.487561 19 H 3.342542 2.923907 4.528147 3.892236 4.396497 20 H 4.327922 4.302522 5.330858 4.532345 4.235431 21 H 2.678186 2.707349 4.132477 4.930466 4.142832 22 H 4.381842 5.383057 4.336840 3.791009 2.603301 23 H 2.769881 4.242315 2.722434 4.316709 2.472725 16 17 18 19 20 16 H 0.000000 17 H 2.494722 0.000000 18 H 3.896350 4.412788 0.000000 19 H 2.904622 2.526944 2.686594 0.000000 20 H 3.827735 2.579820 5.079185 4.438998 0.000000 21 H 4.308616 2.508684 4.384142 3.639512 1.796727 22 H 4.454803 4.191508 4.434168 5.071618 2.263539 23 H 4.938917 4.195053 3.673430 4.452695 2.890488 21 22 23 21 H 0.000000 22 H 2.914402 0.000000 23 H 2.291424 1.803800 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312714 0.675645 -0.675723 2 6 0 -1.382351 1.346456 0.114345 3 6 0 -2.298509 -0.721961 -0.652499 4 6 0 -1.363058 -1.362296 0.149714 5 6 0 0.284761 0.700143 -1.099086 6 6 0 0.295333 -0.707892 -1.091166 7 6 0 -0.944551 -0.755148 1.442412 8 6 0 -0.985564 0.765690 1.436369 9 6 0 1.410655 1.148191 -0.233172 10 6 0 1.434868 -1.132354 -0.233396 11 8 0 2.054621 0.015550 0.302403 12 8 0 1.926619 -2.205903 0.075091 13 8 0 1.876195 2.232070 0.079512 14 1 0 -2.931183 1.218142 -1.404486 15 1 0 -1.217467 2.430433 0.009114 16 1 0 -2.907136 -1.293472 -1.367985 17 1 0 -1.216368 -2.451038 0.055034 18 1 0 -0.080335 1.332399 -1.911618 19 1 0 -0.052552 -1.354032 -1.901379 20 1 0 -1.637168 -1.145366 2.239895 21 1 0 0.084434 -1.107413 1.727183 22 1 0 -1.741975 1.115273 2.193702 23 1 0 0.007050 1.182501 1.757711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206923 0.8806678 0.6752163 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6370657117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.014358 -0.000726 0.006167 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501246251574E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 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 0.000566664 -0.000347080 0.001048543 2 6 0.004164387 -0.005407117 -0.001965589 3 6 -0.000023818 0.006995170 0.000466195 4 6 -0.000287554 -0.004854919 0.001068554 5 6 0.000846113 0.000613139 -0.001629955 6 6 -0.002140982 -0.001138896 0.002381727 7 6 0.000559836 -0.000686557 -0.000886434 8 6 -0.002468486 0.004135901 0.000316209 9 6 -0.000601388 0.001012910 0.000758748 10 6 0.000140917 0.000609833 -0.000243110 11 8 -0.001132723 -0.001675618 -0.000416506 12 8 0.000743106 0.000215242 -0.000502123 13 8 0.000779652 -0.000123052 0.000030013 14 1 -0.000537327 -0.000064078 0.000128995 15 1 0.000027832 0.001198097 0.000282222 16 1 -0.000271378 0.000317228 0.000172822 17 1 -0.000247715 -0.001140556 -0.000697366 18 1 -0.000624069 -0.000060110 -0.000589261 19 1 0.000618587 0.000043436 0.000188056 20 1 0.000153442 0.000548621 -0.000094982 21 1 0.000036838 -0.000153186 0.000392897 22 1 -0.000253369 0.000086546 -0.000468228 23 1 -0.000048564 -0.000124956 0.000258574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006995170 RMS 0.001615954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744894 RMS 0.000715752 Search for a saddle point. Step number 28 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 9 10 13 19 21 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06882 -0.00078 0.00403 0.00695 0.00828 Eigenvalues --- 0.00924 0.01120 0.01312 0.01574 0.01922 Eigenvalues --- 0.02088 0.02633 0.02684 0.02895 0.02910 Eigenvalues --- 0.03179 0.03594 0.03655 0.03719 0.03721 Eigenvalues --- 0.03780 0.03978 0.04202 0.04506 0.05312 Eigenvalues --- 0.06348 0.06521 0.06637 0.06938 0.07677 Eigenvalues --- 0.08436 0.09727 0.09873 0.10177 0.10804 Eigenvalues --- 0.11988 0.13012 0.15126 0.15214 0.20221 Eigenvalues --- 0.24830 0.26979 0.27694 0.29194 0.30144 Eigenvalues --- 0.31176 0.32862 0.33095 0.33220 0.33320 Eigenvalues --- 0.33628 0.34264 0.34472 0.35433 0.35624 Eigenvalues --- 0.37466 0.38919 0.45559 0.49260 0.53471 Eigenvalues --- 0.71358 1.20170 1.21304 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D60 1 0.60049 0.56343 -0.15427 -0.14095 0.12693 D58 R1 D33 R2 D5 1 -0.11983 -0.11870 -0.11814 0.11737 0.11175 RFO step: Lambda0=6.260999946D-06 Lambda=-1.32348793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08335442 RMS(Int)= 0.00356789 Iteration 2 RMS(Cart)= 0.00429775 RMS(Int)= 0.00083537 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00083533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63193 0.00167 0.00000 -0.00097 -0.00046 2.63147 R2 2.64160 -0.00077 0.00000 -0.00129 -0.00067 2.64093 R3 2.07689 0.00006 0.00000 0.00115 0.00115 2.07804 R4 4.08347 0.00116 0.00000 0.05316 0.05298 4.13645 R5 2.82985 -0.00418 0.00000 -0.03749 -0.03761 2.79224 R6 2.08150 0.00031 0.00000 0.00469 0.00469 2.08619 R7 2.62437 0.00574 0.00000 0.02247 0.02255 2.64692 R8 2.07781 0.00037 0.00000 -0.00107 -0.00107 2.07675 R9 4.10479 0.00026 0.00000 -0.02110 -0.02130 4.08349 R10 2.81236 0.00071 0.00000 0.00493 0.00505 2.81741 R11 2.08371 0.00018 0.00000 -0.00342 -0.00342 2.08029 R12 2.66092 0.00218 0.00000 0.00267 0.00224 2.66315 R13 2.81448 -0.00039 0.00000 -0.00332 -0.00319 2.81129 R14 2.06426 0.00030 0.00000 0.00145 0.00145 2.06571 R15 2.81212 0.00024 0.00000 0.00153 0.00151 2.81363 R16 2.06574 -0.00017 0.00000 -0.00297 -0.00297 2.06277 R17 2.87503 0.00062 0.00000 0.00509 0.00509 2.88012 R18 2.12791 0.00004 0.00000 0.00085 0.00085 2.12876 R19 2.12457 0.00003 0.00000 -0.00204 -0.00204 2.12253 R20 2.12787 -0.00019 0.00000 0.00016 0.00016 2.12803 R21 2.12313 -0.00013 0.00000 0.00254 0.00254 2.12567 R22 2.66204 0.00062 0.00000 -0.00081 -0.00090 2.66114 R23 2.30616 0.00005 0.00000 0.00017 0.00017 2.30633 R24 2.66502 -0.00005 0.00000 -0.00255 -0.00273 2.66229 R25 2.30631 -0.00049 0.00000 -0.00011 -0.00011 2.30619 A1 2.05481 0.00098 0.00000 0.01513 0.01446 2.06927 A2 2.11100 -0.00025 0.00000 -0.00780 -0.00752 2.10348 A3 2.10627 -0.00073 0.00000 -0.00962 -0.00935 2.09692 A4 1.62358 -0.00011 0.00000 -0.03132 -0.03100 1.59258 A5 2.08404 0.00032 0.00000 0.02417 0.02288 2.10692 A6 2.11740 -0.00070 0.00000 -0.04644 -0.04605 2.07135 A7 1.74703 0.00024 0.00000 -0.00817 -0.00892 1.73812 A8 1.69633 0.00005 0.00000 0.02793 0.02799 1.72432 A9 2.01124 0.00030 0.00000 0.02633 0.02726 2.03850 A10 2.06853 -0.00148 0.00000 -0.02237 -0.02345 2.04509 A11 2.09814 0.00057 0.00000 0.00964 0.01010 2.10825 A12 2.10491 0.00089 0.00000 0.01074 0.01124 2.11615 A13 1.61618 0.00029 0.00000 0.01759 0.01781 1.63399 A14 2.09794 -0.00087 0.00000 -0.01680 -0.01831 2.07963 A15 2.08895 0.00080 0.00000 0.02547 0.02598 2.11493 A16 1.73007 -0.00003 0.00000 0.03239 0.03180 1.76187 A17 1.71818 -0.00032 0.00000 -0.04882 -0.04816 1.67001 A18 2.02639 0.00009 0.00000 -0.00914 -0.00799 2.01840 A19 1.87729 0.00002 0.00000 -0.00308 -0.00578 1.87151 A20 1.73834 0.00002 0.00000 -0.05505 -0.05385 1.68449 A21 1.55752 0.00010 0.00000 0.02495 0.02537 1.58289 A22 1.86698 -0.00018 0.00000 0.00829 0.00785 1.87484 A23 2.19625 0.00030 0.00000 0.02100 0.02151 2.21776 A24 2.10715 -0.00021 0.00000 -0.01699 -0.01728 2.08986 A25 1.87416 -0.00028 0.00000 -0.00139 -0.00359 1.87057 A26 1.74104 0.00041 0.00000 0.02184 0.02251 1.76355 A27 1.57316 -0.00032 0.00000 -0.03475 -0.03346 1.53969 A28 1.86943 -0.00070 0.00000 -0.01384 -0.01361 1.85582 A29 2.19506 0.00062 0.00000 0.01593 0.01600 2.21105 A30 2.09708 0.00023 0.00000 0.00829 0.00801 2.10510 A31 1.97881 -0.00006 0.00000 0.00078 -0.00334 1.97547 A32 1.87635 0.00009 0.00000 -0.00945 -0.00835 1.86800 A33 1.92790 -0.00018 0.00000 -0.00492 -0.00362 1.92428 A34 1.90990 -0.00009 0.00000 -0.01209 -0.01095 1.89895 A35 1.91653 0.00017 0.00000 0.01058 0.01180 1.92833 A36 1.84938 0.00007 0.00000 0.01551 0.01493 1.86431 A37 1.98049 0.00098 0.00000 0.00296 -0.00128 1.97922 A38 1.87064 -0.00055 0.00000 0.00489 0.00609 1.87673 A39 1.92061 -0.00012 0.00000 0.00737 0.00872 1.92933 A40 1.90263 0.00010 0.00000 0.00455 0.00592 1.90856 A41 1.92399 -0.00055 0.00000 -0.01082 -0.00971 1.91429 A42 1.86079 0.00009 0.00000 -0.00929 -0.00994 1.85085 A43 1.90153 0.00056 0.00000 -0.00015 -0.00005 1.90149 A44 2.35256 -0.00006 0.00000 0.00178 0.00172 2.35428 A45 2.02897 -0.00049 0.00000 -0.00157 -0.00162 2.02735 A46 1.90006 0.00078 0.00000 0.01231 0.01220 1.91225 A47 2.35343 0.00013 0.00000 -0.00322 -0.00318 2.35024 A48 2.02961 -0.00092 0.00000 -0.00920 -0.00914 2.02047 A49 1.88506 -0.00044 0.00000 -0.00670 -0.00685 1.87822 D1 1.19780 0.00011 0.00000 -0.01067 -0.01194 1.18586 D2 -0.60642 -0.00016 0.00000 0.01281 0.01327 -0.59315 D3 2.94848 -0.00002 0.00000 -0.00496 -0.00446 2.94402 D4 -1.78530 0.00024 0.00000 0.00633 0.00516 -1.78014 D5 2.69366 -0.00003 0.00000 0.02981 0.03038 2.72404 D6 -0.03462 0.00011 0.00000 0.01204 0.01265 -0.02198 D7 -0.00162 -0.00019 0.00000 0.03186 0.03186 0.03024 D8 -2.98116 -0.00016 0.00000 0.04463 0.04477 -2.93639 D9 2.98193 -0.00028 0.00000 0.01507 0.01498 2.99691 D10 0.00239 -0.00025 0.00000 0.02784 0.02789 0.03028 D11 -1.03099 -0.00056 0.00000 -0.09123 -0.09137 -1.12236 D12 -2.97436 -0.00038 0.00000 -0.07701 -0.07732 -3.05168 D13 1.19578 -0.00019 0.00000 -0.05969 -0.05950 1.13629 D14 1.07363 -0.00022 0.00000 -0.07517 -0.07619 0.99744 D15 -0.86973 -0.00004 0.00000 -0.06095 -0.06214 -0.93187 D16 -2.98278 0.00015 0.00000 -0.04363 -0.04431 -3.02709 D17 3.12125 0.00016 0.00000 -0.04222 -0.04230 3.07895 D18 1.17788 0.00034 0.00000 -0.02800 -0.02825 1.14964 D19 -0.93516 0.00053 0.00000 -0.01067 -0.01042 -0.94558 D20 0.60597 0.00024 0.00000 -0.12281 -0.12298 0.48299 D21 -1.49539 -0.00011 0.00000 -0.13366 -0.13382 -1.62921 D22 2.77097 0.00015 0.00000 -0.12918 -0.12997 2.64100 D23 -1.12742 0.00014 0.00000 -0.08755 -0.08677 -1.21419 D24 3.05440 -0.00021 0.00000 -0.09840 -0.09761 2.95679 D25 1.03758 0.00005 0.00000 -0.09392 -0.09376 0.94382 D26 -2.92468 -0.00013 0.00000 -0.12287 -0.12235 -3.04704 D27 1.25714 -0.00048 0.00000 -0.13372 -0.13319 1.12395 D28 -0.75968 -0.00022 0.00000 -0.12924 -0.12934 -0.88902 D29 -1.19199 -0.00022 0.00000 -0.02715 -0.02621 -1.21820 D30 0.59052 -0.00024 0.00000 0.01849 0.01805 0.60857 D31 -2.95915 -0.00015 0.00000 0.01513 0.01524 -2.94391 D32 1.78690 -0.00028 0.00000 -0.04010 -0.03932 1.74758 D33 -2.71377 -0.00030 0.00000 0.00555 0.00494 -2.70882 D34 0.01974 -0.00021 0.00000 0.00219 0.00213 0.02188 D35 1.03961 -0.00003 0.00000 -0.07639 -0.07624 0.96338 D36 2.98579 -0.00071 0.00000 -0.08311 -0.08315 2.90264 D37 -1.19130 -0.00051 0.00000 -0.07936 -0.07974 -1.27104 D38 -1.07492 0.00080 0.00000 -0.06784 -0.06701 -1.14193 D39 0.87126 0.00011 0.00000 -0.07456 -0.07392 0.79734 D40 2.97736 0.00032 0.00000 -0.07080 -0.07052 2.90684 D41 -3.13996 0.00079 0.00000 -0.05374 -0.05331 3.08992 D42 -1.19378 0.00011 0.00000 -0.06046 -0.06022 -1.25400 D43 0.91232 0.00032 0.00000 -0.05671 -0.05682 0.85550 D44 -0.53865 -0.00015 0.00000 -0.13043 -0.13004 -0.66869 D45 1.57472 -0.00024 0.00000 -0.15171 -0.15147 1.42325 D46 -2.69821 -0.00020 0.00000 -0.14114 -0.14031 -2.83851 D47 1.17935 -0.00005 0.00000 -0.09396 -0.09467 1.08468 D48 -2.99047 -0.00014 0.00000 -0.11525 -0.11611 -3.10658 D49 -0.98021 -0.00010 0.00000 -0.10467 -0.10494 -1.08515 D50 2.99697 -0.00041 0.00000 -0.13510 -0.13526 2.86171 D51 -1.17284 -0.00050 0.00000 -0.15638 -0.15670 -1.32954 D52 0.83742 -0.00045 0.00000 -0.14581 -0.14553 0.69189 D53 -0.00754 0.00026 0.00000 0.10445 0.10405 0.09651 D54 -1.86433 0.00020 0.00000 0.08619 0.08588 -1.77845 D55 1.79384 -0.00009 0.00000 0.06503 0.06429 1.85813 D56 1.84648 0.00022 0.00000 0.04466 0.04448 1.89096 D57 -0.01031 0.00017 0.00000 0.02641 0.02631 0.01600 D58 -2.63533 -0.00013 0.00000 0.00524 0.00472 -2.63061 D59 -1.79131 -0.00004 0.00000 0.06383 0.06420 -1.72711 D60 2.63509 -0.00009 0.00000 0.04558 0.04603 2.68112 D61 0.01007 -0.00039 0.00000 0.02441 0.02444 0.03452 D62 1.92736 0.00012 0.00000 -0.04866 -0.05070 1.87666 D63 -1.23178 0.00025 0.00000 -0.04458 -0.04630 -1.27807 D64 -0.02411 0.00014 0.00000 -0.02601 -0.02577 -0.04987 D65 3.09994 0.00027 0.00000 -0.02193 -0.02136 3.07858 D66 -2.70005 0.00021 0.00000 -0.05650 -0.05634 -2.75639 D67 0.42400 0.00034 0.00000 -0.05242 -0.05194 0.37206 D68 -1.90841 -0.00004 0.00000 -0.02130 -0.01931 -1.92772 D69 1.24865 -0.00011 0.00000 -0.01240 -0.01078 1.23787 D70 0.04147 -0.00040 0.00000 -0.01835 -0.01862 0.02285 D71 -3.08465 -0.00047 0.00000 -0.00945 -0.01009 -3.09474 D72 2.70115 0.00004 0.00000 0.00462 0.00476 2.70592 D73 -0.42496 -0.00003 0.00000 0.01352 0.01328 -0.41168 D74 -0.04280 0.00015 0.00000 0.16773 0.16767 0.12487 D75 2.04036 0.00015 0.00000 0.17894 0.17870 2.21906 D76 -2.20596 0.00001 0.00000 0.16420 0.16462 -2.04134 D77 -2.13718 0.00014 0.00000 0.18773 0.18792 -1.94927 D78 -0.05402 0.00014 0.00000 0.19894 0.19894 0.14492 D79 1.98285 0.00000 0.00000 0.18420 0.18486 2.16771 D80 2.12296 0.00000 0.00000 0.16995 0.16953 2.29249 D81 -2.07706 0.00001 0.00000 0.18116 0.18055 -1.89651 D82 -0.04020 -0.00014 0.00000 0.16642 0.16648 0.12628 D83 0.05015 -0.00040 0.00000 0.01414 0.01353 0.06367 D84 -3.07756 -0.00051 0.00000 0.01087 0.01002 -3.06755 D85 -0.05655 0.00049 0.00000 0.00188 0.00251 -0.05404 D86 3.07281 0.00055 0.00000 -0.00514 -0.00420 3.06860 Item Value Threshold Converged? Maximum Force 0.005745 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.336866 0.001800 NO RMS Displacement 0.083394 0.001200 NO Predicted change in Energy=-1.099369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502357 2.002100 0.478035 2 6 0 0.776782 1.304727 -0.695614 3 6 0 0.319154 1.277153 1.658690 4 6 0 0.462779 -0.114144 1.583897 5 6 0 -1.234974 0.442186 -0.710060 6 6 0 -1.346407 -0.376357 0.431712 7 6 0 1.476230 -0.690785 0.654805 8 6 0 1.576797 0.062804 -0.666124 9 6 0 -1.026782 -0.452085 -1.880572 10 6 0 -1.182798 -1.778736 -0.040955 11 8 0 -0.948927 -1.784074 -1.430222 12 8 0 -1.228043 -2.874896 0.493580 13 8 0 -0.926491 -0.284714 -3.085331 14 1 0 0.269366 3.076362 0.447835 15 1 0 0.734849 1.847053 -1.656271 16 1 0 -0.084435 1.760988 2.559105 17 1 0 0.156272 -0.764337 2.417659 18 1 0 -1.673126 1.433001 -0.855773 19 1 0 -1.914571 -0.157864 1.337793 20 1 0 2.471869 -0.638762 1.179188 21 1 0 1.261781 -1.778018 0.471752 22 1 0 2.650430 0.346449 -0.853123 23 1 0 1.282608 -0.616430 -1.513116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392512 0.000000 3 C 1.397519 2.398527 0.000000 4 C 2.388093 2.703324 1.400689 0.000000 5 C 2.619774 2.188915 2.953550 2.907594 0.000000 6 C 3.012828 2.933400 2.648332 2.160889 1.409281 7 C 2.869026 2.508969 2.493871 1.490909 3.239924 8 C 2.494873 1.477588 2.908792 2.516931 2.837590 9 C 3.731530 2.782689 4.162713 3.786230 1.487671 10 C 4.171788 3.711641 3.805668 2.849374 2.320112 11 O 4.481382 3.613643 4.529958 3.723774 2.357264 12 O 5.174903 4.785682 4.581573 3.416053 3.528715 13 O 4.468635 3.337396 5.147504 4.874510 2.503090 14 H 1.099653 2.168788 2.169287 3.392252 3.246943 15 H 2.152523 1.103965 3.389183 3.797236 2.597916 16 H 2.175618 3.397508 1.098966 2.183254 3.708155 17 H 3.396335 3.789265 2.184089 1.100844 3.629585 18 H 2.614506 2.458486 3.211853 3.592734 1.093126 19 H 3.353531 3.676587 2.674280 2.390454 2.239556 20 H 3.368196 3.188315 2.921444 2.115527 4.298650 21 H 3.855652 3.331858 3.410489 2.154935 3.543976 22 H 3.021155 2.110370 3.551093 3.307117 3.889215 23 H 3.380853 2.148258 3.817624 3.242822 2.846715 6 7 8 9 10 6 C 0.000000 7 C 2.848845 0.000000 8 C 3.153289 1.524094 0.000000 9 C 2.335498 3.570740 2.918667 0.000000 10 C 1.488909 2.956036 3.376014 2.273441 0.000000 11 O 2.367797 3.379942 3.220883 1.408215 1.408825 12 O 2.502107 3.479860 4.223994 3.398105 1.220386 13 O 3.543208 4.463920 3.498540 1.220457 3.400885 14 H 3.812119 3.961156 3.468691 4.421699 5.091137 15 H 3.692540 3.511601 2.207445 2.905114 4.408283 16 H 3.269039 3.474655 4.005699 5.049400 4.527290 17 H 2.520428 2.203487 3.494535 4.468993 2.977733 18 H 2.244580 4.087879 3.532054 2.240875 3.349568 19 H 1.091573 3.499715 4.031629 3.351508 2.250258 20 H 3.899591 1.126491 2.167608 4.651617 4.018069 21 H 2.961233 1.123197 2.186920 3.539639 2.497766 22 H 4.260041 2.174499 1.126104 3.900665 4.457540 23 H 3.278980 2.177819 1.124855 2.344209 3.097812 11 12 13 14 15 11 O 0.000000 12 O 2.229084 0.000000 13 O 2.233376 4.428158 0.000000 14 H 5.351185 6.136921 5.020973 0.000000 15 H 4.008900 5.547216 3.057236 2.480956 0.000000 16 H 5.406435 5.202466 6.062475 2.512537 4.295117 17 H 4.131285 3.173778 5.628970 4.317866 4.873501 18 H 3.347242 4.536169 2.911861 2.858899 2.571104 19 H 3.352452 2.926821 4.533919 4.002727 4.472531 20 H 4.452259 4.377180 5.464460 4.380416 4.151668 21 H 2.916294 2.720817 4.435237 4.954843 4.236422 22 H 4.222267 5.218546 4.263271 3.848946 2.562481 23 H 2.519923 3.928214 2.731669 4.302174 2.527702 16 17 18 19 20 16 H 0.000000 17 H 2.540712 0.000000 18 H 3.780596 4.346303 0.000000 19 H 2.919416 2.412946 2.720456 0.000000 20 H 3.767979 2.628986 5.061053 4.415572 0.000000 21 H 4.323645 2.456879 4.548257 3.669351 1.806290 22 H 4.596053 4.260596 4.457996 5.088582 2.265571 23 H 4.909572 4.091637 3.656313 4.308122 2.943355 21 22 23 21 H 0.000000 22 H 2.863039 0.000000 23 H 2.299873 1.798238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261259 0.830800 -0.592563 2 6 0 -1.289170 1.367997 0.247409 3 6 0 -2.335090 -0.558340 -0.726353 4 6 0 -1.438905 -1.322551 0.031778 5 6 0 0.306262 0.709697 -1.098915 6 6 0 0.280073 -0.699187 -1.119730 7 6 0 -1.053744 -0.851740 1.392953 8 6 0 -0.880273 0.660048 1.478213 9 6 0 1.441202 1.121257 -0.229609 10 6 0 1.392378 -1.151638 -0.239437 11 8 0 2.042183 -0.030616 0.313602 12 8 0 1.851837 -2.238409 0.072280 13 8 0 1.941664 2.188818 0.085620 14 1 0 -2.843413 1.481674 -1.260917 15 1 0 -1.101275 2.455306 0.212900 16 1 0 -2.949584 -1.015799 -1.514296 17 1 0 -1.309742 -2.399891 -0.153994 18 1 0 -0.053487 1.386976 -1.877887 19 1 0 -0.077842 -1.332806 -1.933336 20 1 0 -1.877913 -1.162785 2.095077 21 1 0 -0.120467 -1.374430 1.735531 22 1 0 -1.506892 1.060458 2.323867 23 1 0 0.186295 0.904891 1.738565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211418 0.8835129 0.6787855 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9582233271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 -0.022384 0.000384 0.019068 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493396975683E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9990 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 -0.000816411 0.001550370 0.002609541 2 6 -0.003843274 0.010446180 -0.000270852 3 6 0.001086067 -0.008815704 -0.001709783 4 6 0.000724163 0.005315153 0.001823387 5 6 -0.001293661 0.000945994 -0.002231977 6 6 0.001245252 0.001568601 -0.004941647 7 6 -0.000515963 0.001887397 0.000029778 8 6 0.003964961 -0.007431349 0.000535266 9 6 -0.001129094 0.000676183 -0.000269328 10 6 -0.000410282 -0.002779462 0.002197464 11 8 -0.001692507 -0.000310958 0.000150573 12 8 0.000874864 -0.000691532 0.001209593 13 8 0.000671069 0.000369157 -0.000448805 14 1 -0.000162963 0.000239254 -0.000044683 15 1 -0.000214840 -0.002412652 -0.001031323 16 1 0.000593120 -0.000369317 -0.000183944 17 1 0.000620594 0.000769659 0.001705727 18 1 0.000317074 -0.000506679 0.001596000 19 1 -0.001207767 0.000248155 -0.000191168 20 1 -0.000159969 -0.000885459 0.000093556 21 1 -0.000300540 0.000407476 -0.000770281 22 1 0.000466887 -0.000308317 0.000521949 23 1 0.001183222 0.000087850 -0.000379046 ------------------------------------------------------------------- Cartesian Forces: Max 0.010446180 RMS 0.002406232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008118004 RMS 0.001128967 Search for a saddle point. Step number 29 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 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06882 0.00115 0.00411 0.00744 0.00821 Eigenvalues --- 0.00940 0.01122 0.01314 0.01585 0.01925 Eigenvalues --- 0.02117 0.02632 0.02683 0.02908 0.02930 Eigenvalues --- 0.03161 0.03592 0.03653 0.03713 0.03724 Eigenvalues --- 0.03806 0.03975 0.04212 0.04510 0.05324 Eigenvalues --- 0.06346 0.06527 0.06633 0.06941 0.07688 Eigenvalues --- 0.08438 0.09702 0.09850 0.10157 0.10822 Eigenvalues --- 0.12011 0.12953 0.15112 0.15208 0.20220 Eigenvalues --- 0.24820 0.27090 0.27742 0.29225 0.30124 Eigenvalues --- 0.31249 0.32875 0.33095 0.33221 0.33333 Eigenvalues --- 0.33631 0.34275 0.34471 0.35430 0.35623 Eigenvalues --- 0.37485 0.38926 0.45540 0.49290 0.53485 Eigenvalues --- 0.71306 1.20172 1.21309 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D60 1 0.59781 0.56572 -0.15556 -0.13969 0.13048 D58 R1 D33 R2 D5 1 -0.12068 -0.11702 -0.11683 0.11664 0.11433 RFO step: Lambda0=1.386002647D-04 Lambda=-1.95167506D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03366541 RMS(Int)= 0.00060139 Iteration 2 RMS(Cart)= 0.00073364 RMS(Int)= 0.00017391 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63147 0.00118 0.00000 0.00435 0.00451 2.63597 R2 2.64093 0.00040 0.00000 -0.00192 -0.00180 2.63913 R3 2.07804 0.00027 0.00000 -0.00016 -0.00016 2.07788 R4 4.13645 0.00136 0.00000 -0.03331 -0.03332 4.10313 R5 2.79224 0.00812 0.00000 0.02704 0.02693 2.81917 R6 2.08619 -0.00028 0.00000 -0.00318 -0.00318 2.08301 R7 2.64692 -0.00689 0.00000 -0.01306 -0.01310 2.63382 R8 2.07675 -0.00053 0.00000 0.00081 0.00081 2.07756 R9 4.08349 0.00244 0.00000 0.00467 0.00460 4.08809 R10 2.81741 -0.00013 0.00000 0.00060 0.00072 2.81813 R11 2.08029 0.00066 0.00000 0.00303 0.00303 2.08332 R12 2.66315 -0.00014 0.00000 0.00257 0.00249 2.66565 R13 2.81129 -0.00003 0.00000 -0.00249 -0.00243 2.80886 R14 2.06571 -0.00080 0.00000 -0.00150 -0.00150 2.06421 R15 2.81363 0.00102 0.00000 0.00136 0.00133 2.81496 R16 2.06277 0.00052 0.00000 0.00286 0.00286 2.06563 R17 2.88012 -0.00092 0.00000 -0.00507 -0.00506 2.87506 R18 2.12876 -0.00014 0.00000 -0.00018 -0.00018 2.12858 R19 2.12253 -0.00021 0.00000 0.00055 0.00055 2.12308 R20 2.12803 0.00028 0.00000 -0.00043 -0.00043 2.12760 R21 2.12567 -0.00008 0.00000 -0.00128 -0.00128 2.12439 R22 2.66114 0.00206 0.00000 0.00688 0.00688 2.66802 R23 2.30633 0.00055 0.00000 0.00021 0.00021 2.30654 R24 2.66229 0.00079 0.00000 0.00084 0.00078 2.66308 R25 2.30619 0.00112 0.00000 0.00044 0.00044 2.30663 A1 2.06927 -0.00166 0.00000 -0.00704 -0.00702 2.06225 A2 2.10348 0.00078 0.00000 0.00290 0.00288 2.10636 A3 2.09692 0.00089 0.00000 0.00514 0.00510 2.10202 A4 1.59258 0.00014 0.00000 0.02166 0.02166 1.61424 A5 2.10692 -0.00135 0.00000 -0.01318 -0.01330 2.09362 A6 2.07135 0.00181 0.00000 0.03466 0.03476 2.10611 A7 1.73812 0.00007 0.00000 -0.00191 -0.00202 1.73610 A8 1.72432 -0.00039 0.00000 -0.01773 -0.01801 1.70631 A9 2.03850 -0.00037 0.00000 -0.02169 -0.02165 2.01685 A10 2.04509 0.00303 0.00000 0.01725 0.01706 2.06215 A11 2.10825 -0.00133 0.00000 -0.00726 -0.00722 2.10103 A12 2.11615 -0.00168 0.00000 -0.00823 -0.00817 2.10798 A13 1.63399 -0.00041 0.00000 -0.00592 -0.00608 1.62791 A14 2.07963 0.00044 0.00000 -0.00138 -0.00159 2.07804 A15 2.11493 -0.00088 0.00000 -0.00882 -0.00877 2.10616 A16 1.76187 0.00022 0.00000 -0.01564 -0.01572 1.74615 A17 1.67001 0.00059 0.00000 0.03243 0.03262 1.70263 A18 2.01840 0.00027 0.00000 0.00572 0.00582 2.02422 A19 1.87151 -0.00047 0.00000 -0.00551 -0.00612 1.86539 A20 1.68449 0.00108 0.00000 0.04836 0.04874 1.73323 A21 1.58289 -0.00015 0.00000 -0.00817 -0.00865 1.57424 A22 1.87484 -0.00042 0.00000 -0.00630 -0.00652 1.86831 A23 2.21776 -0.00044 0.00000 -0.02391 -0.02375 2.19400 A24 2.08986 0.00075 0.00000 0.01778 0.01740 2.10727 A25 1.87057 0.00051 0.00000 0.01513 0.01481 1.88539 A26 1.76355 -0.00077 0.00000 -0.01148 -0.01163 1.75192 A27 1.53969 0.00005 0.00000 0.01582 0.01620 1.55590 A28 1.85582 0.00172 0.00000 0.01143 0.01147 1.86729 A29 2.21105 -0.00082 0.00000 -0.01250 -0.01273 2.19832 A30 2.10510 -0.00091 0.00000 -0.01054 -0.01057 2.09453 A31 1.97547 0.00099 0.00000 0.00537 0.00507 1.98054 A32 1.86800 -0.00052 0.00000 -0.00028 -0.00026 1.86774 A33 1.92428 0.00017 0.00000 0.00207 0.00222 1.92649 A34 1.89895 -0.00005 0.00000 0.00436 0.00445 1.90339 A35 1.92833 -0.00074 0.00000 -0.00662 -0.00655 1.92178 A36 1.86431 0.00010 0.00000 -0.00525 -0.00529 1.85902 A37 1.97922 -0.00145 0.00000 0.00250 0.00196 1.98118 A38 1.87673 0.00100 0.00000 0.00084 0.00104 1.87776 A39 1.92933 0.00046 0.00000 -0.00678 -0.00664 1.92268 A40 1.90856 -0.00004 0.00000 -0.00164 -0.00151 1.90705 A41 1.91429 0.00057 0.00000 0.00471 0.00492 1.91921 A42 1.85085 -0.00048 0.00000 0.00013 0.00004 1.85089 A43 1.90149 -0.00035 0.00000 0.00115 0.00102 1.90251 A44 2.35428 -0.00009 0.00000 0.00045 0.00050 2.35478 A45 2.02735 0.00044 0.00000 -0.00149 -0.00145 2.02590 A46 1.91225 -0.00180 0.00000 -0.01002 -0.01032 1.90193 A47 2.35024 0.00021 0.00000 0.00178 0.00186 2.35210 A48 2.02047 0.00159 0.00000 0.00858 0.00866 2.02914 A49 1.87822 0.00087 0.00000 0.00639 0.00606 1.88427 D1 1.18586 0.00034 0.00000 0.00817 0.00771 1.19357 D2 -0.59315 0.00037 0.00000 -0.00090 -0.00092 -0.59407 D3 2.94402 0.00020 0.00000 0.00434 0.00439 2.94841 D4 -1.78014 0.00021 0.00000 0.00126 0.00092 -1.77922 D5 2.72404 0.00024 0.00000 -0.00780 -0.00771 2.71632 D6 -0.02198 0.00007 0.00000 -0.00256 -0.00240 -0.02438 D7 0.03024 -0.00004 0.00000 -0.01705 -0.01704 0.01319 D8 -2.93639 -0.00001 0.00000 -0.02738 -0.02727 -2.96367 D9 2.99691 0.00008 0.00000 -0.01040 -0.01049 2.98642 D10 0.03028 0.00011 0.00000 -0.02073 -0.02072 0.00956 D11 -1.12236 0.00129 0.00000 0.04571 0.04549 -1.07688 D12 -3.05168 0.00144 0.00000 0.03569 0.03557 -3.01611 D13 1.13629 0.00062 0.00000 0.01500 0.01491 1.15120 D14 0.99744 -0.00006 0.00000 0.03656 0.03627 1.03372 D15 -0.93187 0.00009 0.00000 0.02655 0.02636 -0.90551 D16 -3.02709 -0.00073 0.00000 0.00586 0.00570 -3.02139 D17 3.07895 -0.00054 0.00000 0.00830 0.00825 3.08720 D18 1.14964 -0.00038 0.00000 -0.00171 -0.00166 1.14797 D19 -0.94558 -0.00120 0.00000 -0.02240 -0.02233 -0.96791 D20 0.48299 -0.00009 0.00000 0.03947 0.03933 0.52232 D21 -1.62921 0.00018 0.00000 0.03937 0.03928 -1.58993 D22 2.64100 -0.00005 0.00000 0.04231 0.04213 2.68313 D23 -1.21419 0.00004 0.00000 0.01814 0.01822 -1.19597 D24 2.95679 0.00030 0.00000 0.01804 0.01817 2.97496 D25 0.94382 0.00008 0.00000 0.02098 0.02102 0.96484 D26 -3.04704 0.00057 0.00000 0.04657 0.04655 -3.00048 D27 1.12395 0.00083 0.00000 0.04647 0.04650 1.17044 D28 -0.88902 0.00060 0.00000 0.04941 0.04935 -0.83967 D29 -1.21820 0.00042 0.00000 0.02441 0.02460 -1.19360 D30 0.60857 0.00052 0.00000 0.00239 0.00243 0.61100 D31 -2.94391 0.00012 0.00000 -0.00876 -0.00859 -2.95251 D32 1.74758 0.00043 0.00000 0.03490 0.03499 1.78257 D33 -2.70882 0.00054 0.00000 0.01288 0.01282 -2.69600 D34 0.02188 0.00013 0.00000 0.00173 0.00179 0.02367 D35 0.96338 -0.00011 0.00000 0.02743 0.02749 0.99087 D36 2.90264 0.00163 0.00000 0.04027 0.04013 2.94277 D37 -1.27104 0.00064 0.00000 0.03187 0.03169 -1.23935 D38 -1.14193 -0.00051 0.00000 0.03335 0.03347 -1.10846 D39 0.79734 0.00124 0.00000 0.04619 0.04610 0.84344 D40 2.90684 0.00025 0.00000 0.03780 0.03766 2.94450 D41 3.08992 -0.00099 0.00000 0.02197 0.02216 3.11208 D42 -1.25400 0.00075 0.00000 0.03481 0.03480 -1.21921 D43 0.85550 -0.00023 0.00000 0.02642 0.02636 0.88185 D44 -0.66869 0.00009 0.00000 0.03802 0.03807 -0.63062 D45 1.42325 0.00028 0.00000 0.04646 0.04649 1.46974 D46 -2.83851 0.00019 0.00000 0.04115 0.04122 -2.79730 D47 1.08468 -0.00013 0.00000 0.02117 0.02104 1.10572 D48 -3.10658 0.00006 0.00000 0.02961 0.02946 -3.07711 D49 -1.08515 -0.00003 0.00000 0.02430 0.02419 -1.06096 D50 2.86171 0.00075 0.00000 0.05182 0.05185 2.91357 D51 -1.32954 0.00093 0.00000 0.06026 0.06028 -1.26926 D52 0.69189 0.00084 0.00000 0.05495 0.05501 0.74689 D53 0.09651 -0.00051 0.00000 -0.04612 -0.04629 0.05022 D54 -1.77845 -0.00057 0.00000 -0.04411 -0.04419 -1.82263 D55 1.85813 -0.00040 0.00000 -0.01846 -0.01872 1.83941 D56 1.89096 0.00036 0.00000 0.00333 0.00324 1.89420 D57 0.01600 0.00029 0.00000 0.00534 0.00535 0.02134 D58 -2.63061 0.00046 0.00000 0.03100 0.03081 -2.59979 D59 -1.72711 0.00033 0.00000 -0.01799 -0.01787 -1.74497 D60 2.68112 0.00027 0.00000 -0.01598 -0.01576 2.66536 D61 0.03452 0.00043 0.00000 0.00967 0.00971 0.04422 D62 1.87666 -0.00018 0.00000 0.03103 0.03063 1.90729 D63 -1.27807 0.00000 0.00000 0.04209 0.04162 -1.23646 D64 -0.04987 0.00001 0.00000 0.02021 0.02025 -0.02962 D65 3.07858 0.00019 0.00000 0.03127 0.03124 3.10982 D66 -2.75639 0.00039 0.00000 0.05253 0.05297 -2.70342 D67 0.37206 0.00057 0.00000 0.06359 0.06396 0.43602 D68 -1.92772 -0.00131 0.00000 -0.04504 -0.04455 -1.97227 D69 1.23787 -0.00099 0.00000 -0.06383 -0.06351 1.17436 D70 0.02285 -0.00049 0.00000 -0.02930 -0.02926 -0.00640 D71 -3.09474 -0.00017 0.00000 -0.04808 -0.04822 3.14022 D72 2.70592 -0.00068 0.00000 -0.05427 -0.05418 2.65173 D73 -0.41168 -0.00036 0.00000 -0.07306 -0.07315 -0.48483 D74 0.12487 -0.00055 0.00000 -0.05260 -0.05266 0.07221 D75 2.21906 -0.00026 0.00000 -0.05104 -0.05112 2.16794 D76 -2.04134 -0.00054 0.00000 -0.04916 -0.04915 -2.09049 D77 -1.94927 -0.00048 0.00000 -0.05856 -0.05857 -2.00784 D78 0.14492 -0.00019 0.00000 -0.05700 -0.05703 0.08789 D79 2.16771 -0.00047 0.00000 -0.05511 -0.05506 2.11264 D80 2.29249 -0.00015 0.00000 -0.05099 -0.05105 2.24144 D81 -1.89651 0.00014 0.00000 -0.04943 -0.04951 -1.94602 D82 0.12628 -0.00014 0.00000 -0.04754 -0.04754 0.07874 D83 0.06367 -0.00026 0.00000 -0.03787 -0.03813 0.02555 D84 -3.06755 -0.00040 0.00000 -0.04661 -0.04680 -3.11435 D85 -0.05404 0.00049 0.00000 0.04192 0.04185 -0.01219 D86 3.06860 0.00023 0.00000 0.05671 0.05682 3.12542 Item Value Threshold Converged? Maximum Force 0.008118 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.125417 0.001800 NO RMS Displacement 0.033577 0.001200 NO Predicted change in Energy=-1.030465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489860 2.010438 0.498417 2 6 0 0.762727 1.330291 -0.688461 3 6 0 0.329538 1.260742 1.665741 4 6 0 0.467073 -0.123697 1.582240 5 6 0 -1.216289 0.438692 -0.743325 6 6 0 -1.339248 -0.357056 0.414887 7 6 0 1.465421 -0.696630 0.634091 8 6 0 1.590407 0.089382 -0.662546 9 6 0 -1.030833 -0.487717 -1.890807 10 6 0 -1.199253 -1.776311 -0.015298 11 8 0 -1.004899 -1.815121 -1.410531 12 8 0 -1.221169 -2.854158 0.557127 13 8 0 -0.904793 -0.351082 -3.097135 14 1 0 0.248120 3.083049 0.487664 15 1 0 0.718009 1.851897 -1.658486 16 1 0 -0.048609 1.734213 2.583075 17 1 0 0.177808 -0.769615 2.427524 18 1 0 -1.661053 1.425702 -0.888875 19 1 0 -1.925947 -0.110540 1.303622 20 1 0 2.460254 -0.695219 1.162363 21 1 0 1.222952 -1.771059 0.412655 22 1 0 2.664269 0.393551 -0.810529 23 1 0 1.330377 -0.568133 -1.536524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394896 0.000000 3 C 1.396565 2.394736 0.000000 4 C 2.393684 2.712485 1.393757 0.000000 5 C 2.631207 2.171282 2.978078 2.925447 0.000000 6 C 2.992932 2.912528 2.639461 2.163323 1.410599 7 C 2.880685 2.520185 2.487135 1.491288 3.221459 8 C 2.499899 1.491838 2.895306 2.519196 2.829502 9 C 3.776463 2.822702 4.190078 3.799774 1.486385 10 C 4.178095 3.735438 3.792992 2.838997 2.331642 11 O 4.529160 3.679607 4.550287 3.739559 2.359984 12 O 5.157070 4.795514 4.534989 3.369932 3.540348 13 O 4.522148 3.377773 5.177503 4.881626 2.502238 14 H 1.099567 2.172613 2.171474 3.395475 3.263808 15 H 2.174722 1.102280 3.398656 3.803715 2.564405 16 H 2.170726 3.394756 1.099396 2.172424 3.755900 17 H 3.398165 3.802776 2.173864 1.102447 3.668487 18 H 2.625438 2.433923 3.242797 3.610536 1.092332 19 H 3.314065 3.643262 2.664349 2.409220 2.235008 20 H 3.412309 3.226428 2.935834 2.115587 4.293526 21 H 3.852856 3.323047 3.400034 2.157101 3.488436 22 H 3.009272 2.123263 3.512108 3.289463 3.881402 23 H 3.390646 2.155331 3.821121 3.266421 2.851029 6 7 8 9 10 6 C 0.000000 7 C 2.833643 0.000000 8 C 3.153260 1.521415 0.000000 9 C 2.329896 3.556689 2.951705 0.000000 10 C 1.489612 2.947525 3.417886 2.281748 0.000000 11 O 2.360063 3.396172 3.304879 1.411856 1.409240 12 O 2.503936 3.446537 4.249352 3.410081 1.220617 13 O 3.538797 4.433888 3.513866 1.220567 3.408182 14 H 3.789373 3.973567 3.476602 4.476964 5.095217 15 H 3.662056 3.508493 2.204412 2.930224 4.420391 16 H 3.277223 3.464077 3.990727 5.090909 4.516559 17 H 2.553894 2.208999 3.504546 4.493135 2.979449 18 H 2.231945 4.074133 3.522637 2.249937 3.351013 19 H 1.093085 3.506159 4.033674 3.338842 2.245535 20 H 3.887068 1.126395 2.168530 4.642476 3.993450 21 H 2.926479 1.123487 2.179982 3.468782 2.459725 22 H 4.253611 2.170866 1.125877 3.949356 4.501944 23 H 3.313526 2.178604 1.124179 2.388994 3.189490 11 12 13 14 15 11 O 0.000000 12 O 2.235632 0.000000 13 O 2.235635 4.440621 0.000000 14 H 5.400487 6.116703 5.096395 0.000000 15 H 4.059176 5.551244 3.091328 2.518430 0.000000 16 H 5.427813 5.150972 6.111161 2.509612 4.311890 17 H 4.150006 3.130630 5.645268 4.314049 4.884631 18 H 3.347476 4.538902 2.933480 2.878645 2.536509 19 H 3.334749 2.929404 4.524077 3.948589 4.428966 20 H 4.458840 4.310477 5.439236 4.429905 4.180957 21 H 2.879109 2.677256 4.343070 4.951594 4.203618 22 H 4.324469 5.245449 4.303632 3.841416 2.575604 23 H 2.650352 4.014931 2.734703 4.312742 2.499283 16 17 18 19 20 16 H 0.000000 17 H 2.518853 0.000000 18 H 3.840519 4.381704 0.000000 19 H 2.926519 2.474535 2.690213 0.000000 20 H 3.770273 2.610695 5.068635 4.427252 0.000000 21 H 4.314455 2.480909 4.497860 3.669701 1.802890 22 H 4.546827 4.245048 4.447459 5.078762 2.262596 23 H 4.916655 4.133121 3.652873 4.345050 2.928611 21 22 23 21 H 0.000000 22 H 2.873868 0.000000 23 H 2.293005 1.797547 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274407 0.816643 -0.621017 2 6 0 -1.305785 1.385333 0.206083 3 6 0 -2.335339 -0.576152 -0.703505 4 6 0 -1.435356 -1.319984 0.057612 5 6 0 0.314729 0.728952 -1.081380 6 6 0 0.270719 -0.680693 -1.108827 7 6 0 -1.034470 -0.815997 1.402688 8 6 0 -0.908906 0.698747 1.469676 9 6 0 1.469914 1.112301 -0.228190 10 6 0 1.383226 -1.167729 -0.246233 11 8 0 2.078155 -0.058162 0.275198 12 8 0 1.798465 -2.267757 0.081516 13 8 0 1.978387 2.169126 0.109979 14 1 0 -2.862196 1.441625 -1.308731 15 1 0 -1.098009 2.467156 0.167216 16 1 0 -2.965012 -1.061124 -1.463101 17 1 0 -1.323622 -2.404681 -0.104678 18 1 0 -0.039734 1.393387 -1.872626 19 1 0 -0.086944 -1.295598 -1.938768 20 1 0 -1.826308 -1.151909 2.129958 21 1 0 -0.074223 -1.298097 1.730910 22 1 0 -1.570742 1.090361 2.291996 23 1 0 0.140778 0.984701 1.752822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205715 0.8795750 0.6741975 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4548532541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003804 -0.000003 0.003277 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502490147852E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 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 0.000226067 -0.000298268 0.000064343 2 6 0.000123883 -0.001822250 -0.000228925 3 6 -0.000504667 0.002200236 -0.000000556 4 6 0.000560104 -0.002067175 -0.001625024 5 6 0.000566311 0.000568964 0.000803220 6 6 0.000256413 -0.000997061 0.001624065 7 6 -0.000362204 0.000095963 0.000762854 8 6 -0.000587890 0.001134401 -0.000182364 9 6 0.000494242 -0.001447531 -0.000080290 10 6 -0.000167962 0.001041427 -0.000379284 11 8 -0.000146905 0.000748494 -0.000438698 12 8 0.000101451 0.000188752 -0.000438581 13 8 0.000037447 -0.000196699 0.000483531 14 1 -0.000051020 -0.000057266 0.000036276 15 1 -0.000243361 0.000298649 0.000234049 16 1 -0.000078015 0.000114752 0.000059924 17 1 0.000160489 0.000212690 -0.000200015 18 1 -0.000186162 -0.000021298 -0.000516391 19 1 0.000077717 0.000338894 -0.000101747 20 1 0.000026018 -0.000443211 -0.000045718 21 1 -0.000391071 0.000064371 -0.000082118 22 1 -0.000062173 0.000303482 0.000367595 23 1 0.000151287 0.000039683 -0.000116145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200236 RMS 0.000654190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001776656 RMS 0.000291265 Search for a saddle point. Step number 30 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 10 11 23 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07091 0.00048 0.00411 0.00791 0.00821 Eigenvalues --- 0.00972 0.01125 0.01318 0.01598 0.01928 Eigenvalues --- 0.02210 0.02639 0.02687 0.02913 0.03013 Eigenvalues --- 0.03179 0.03593 0.03657 0.03728 0.03729 Eigenvalues --- 0.03824 0.03982 0.04202 0.04582 0.05336 Eigenvalues --- 0.06338 0.06525 0.06614 0.06936 0.07752 Eigenvalues --- 0.08443 0.09720 0.09868 0.10170 0.10867 Eigenvalues --- 0.12059 0.12981 0.15146 0.15219 0.20078 Eigenvalues --- 0.24751 0.27091 0.27823 0.29250 0.30089 Eigenvalues --- 0.31331 0.32864 0.33097 0.33220 0.33349 Eigenvalues --- 0.33659 0.34292 0.34419 0.35424 0.35619 Eigenvalues --- 0.37504 0.38944 0.45619 0.49267 0.53554 Eigenvalues --- 0.71328 1.20165 1.21327 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D60 1 0.59008 0.56777 -0.15439 -0.14032 0.12967 D58 D67 D33 R2 R1 1 -0.12556 -0.12206 -0.11762 0.11716 -0.11703 RFO step: Lambda0=2.139650478D-05 Lambda=-7.09328711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07255301 RMS(Int)= 0.00252006 Iteration 2 RMS(Cart)= 0.00320105 RMS(Int)= 0.00053934 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00053932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63597 -0.00005 0.00000 -0.00510 -0.00485 2.63112 R2 2.63913 -0.00054 0.00000 0.00178 0.00226 2.64139 R3 2.07788 -0.00005 0.00000 -0.00028 -0.00028 2.07760 R4 4.10313 -0.00063 0.00000 0.01160 0.01165 4.11477 R5 2.81917 -0.00123 0.00000 -0.01379 -0.01371 2.80545 R6 2.08301 -0.00005 0.00000 0.00018 0.00018 2.08318 R7 2.63382 0.00178 0.00000 0.00461 0.00482 2.63864 R8 2.07756 0.00013 0.00000 0.00023 0.00023 2.07779 R9 4.08809 -0.00080 0.00000 0.02992 0.02975 4.11784 R10 2.81813 -0.00090 0.00000 -0.00880 -0.00910 2.80903 R11 2.08332 -0.00032 0.00000 -0.00155 -0.00155 2.08177 R12 2.66565 0.00007 0.00000 -0.00297 -0.00325 2.66239 R13 2.80886 0.00053 0.00000 0.00986 0.00973 2.81859 R14 2.06421 0.00013 0.00000 0.00047 0.00047 2.06468 R15 2.81496 -0.00057 0.00000 -0.00692 -0.00684 2.80812 R16 2.06563 -0.00005 0.00000 -0.00195 -0.00195 2.06368 R17 2.87506 0.00018 0.00000 0.00432 0.00404 2.87910 R18 2.12858 0.00000 0.00000 -0.00085 -0.00085 2.12773 R19 2.12308 0.00004 0.00000 0.00194 0.00194 2.12502 R20 2.12760 -0.00003 0.00000 0.00121 0.00121 2.12881 R21 2.12439 0.00003 0.00000 -0.00048 -0.00048 2.12391 R22 2.66802 -0.00138 0.00000 -0.01334 -0.01334 2.65468 R23 2.30654 -0.00050 0.00000 -0.00032 -0.00032 2.30622 R24 2.66308 -0.00022 0.00000 0.00209 0.00222 2.66530 R25 2.30663 -0.00037 0.00000 -0.00051 -0.00051 2.30612 A1 2.06225 0.00017 0.00000 -0.00031 -0.00106 2.06119 A2 2.10636 -0.00004 0.00000 0.00304 0.00343 2.10979 A3 2.10202 -0.00013 0.00000 -0.00337 -0.00300 2.09902 A4 1.61424 0.00000 0.00000 -0.00237 -0.00238 1.61186 A5 2.09362 0.00020 0.00000 -0.00504 -0.00571 2.08791 A6 2.10611 -0.00029 0.00000 -0.01144 -0.01115 2.09496 A7 1.73610 -0.00003 0.00000 0.01543 0.01496 1.75106 A8 1.70631 0.00003 0.00000 -0.00672 -0.00647 1.69984 A9 2.01685 0.00009 0.00000 0.01380 0.01418 2.03103 A10 2.06215 -0.00051 0.00000 -0.00321 -0.00401 2.05814 A11 2.10103 0.00019 0.00000 0.00108 0.00149 2.10251 A12 2.10798 0.00032 0.00000 0.00064 0.00098 2.10896 A13 1.62791 -0.00008 0.00000 -0.02014 -0.02006 1.60785 A14 2.07804 0.00012 0.00000 0.02545 0.02461 2.10265 A15 2.10616 -0.00001 0.00000 -0.01085 -0.01090 2.09526 A16 1.74615 0.00013 0.00000 -0.00600 -0.00648 1.73966 A17 1.70263 -0.00010 0.00000 -0.00544 -0.00509 1.69754 A18 2.02422 -0.00008 0.00000 -0.00164 -0.00128 2.02294 A19 1.86539 0.00006 0.00000 0.02104 0.01965 1.88504 A20 1.73323 -0.00003 0.00000 0.00102 0.00159 1.73482 A21 1.57424 -0.00007 0.00000 -0.02039 -0.01995 1.55429 A22 1.86831 -0.00014 0.00000 -0.00132 -0.00133 1.86698 A23 2.19400 0.00023 0.00000 0.01585 0.01610 2.21010 A24 2.10727 -0.00007 0.00000 -0.01514 -0.01531 2.09196 A25 1.88539 -0.00010 0.00000 -0.02222 -0.02387 1.86152 A26 1.75192 0.00014 0.00000 -0.02065 -0.02012 1.73180 A27 1.55590 0.00011 0.00000 0.01621 0.01685 1.57275 A28 1.86729 -0.00043 0.00000 -0.00285 -0.00326 1.86402 A29 2.19832 0.00004 0.00000 -0.00014 0.00005 2.19837 A30 2.09453 0.00034 0.00000 0.01625 0.01623 2.11076 A31 1.98054 -0.00021 0.00000 0.00124 -0.00175 1.97878 A32 1.86774 0.00011 0.00000 0.01150 0.01240 1.88013 A33 1.92649 -0.00003 0.00000 -0.00420 -0.00330 1.92319 A34 1.90339 0.00008 0.00000 0.00314 0.00418 1.90757 A35 1.92178 0.00011 0.00000 -0.00352 -0.00285 1.91894 A36 1.85902 -0.00005 0.00000 -0.00825 -0.00868 1.85033 A37 1.98118 0.00028 0.00000 0.00291 0.00024 1.98142 A38 1.87776 -0.00013 0.00000 -0.00932 -0.00863 1.86914 A39 1.92268 -0.00015 0.00000 0.00225 0.00316 1.92584 A40 1.90705 -0.00005 0.00000 -0.00573 -0.00478 1.90227 A41 1.91921 -0.00007 0.00000 0.00066 0.00125 1.92046 A42 1.85089 0.00012 0.00000 0.00940 0.00902 1.85991 A43 1.90251 0.00017 0.00000 0.00258 0.00224 1.90475 A44 2.35478 0.00008 0.00000 -0.00475 -0.00458 2.35019 A45 2.02590 -0.00026 0.00000 0.00216 0.00233 2.02823 A46 1.90193 0.00052 0.00000 0.00640 0.00635 1.90829 A47 2.35210 0.00010 0.00000 0.00463 0.00464 2.35674 A48 2.02914 -0.00062 0.00000 -0.01099 -0.01098 2.01815 A49 1.88427 -0.00012 0.00000 -0.00361 -0.00375 1.88052 D1 1.19357 0.00002 0.00000 0.00863 0.00830 1.20187 D2 -0.59407 0.00002 0.00000 -0.00710 -0.00672 -0.60079 D3 2.94841 0.00001 0.00000 -0.00247 -0.00236 2.94605 D4 -1.77922 0.00002 0.00000 0.01322 0.01280 -1.76641 D5 2.71632 0.00002 0.00000 -0.00251 -0.00221 2.71411 D6 -0.02438 0.00002 0.00000 0.00212 0.00215 -0.02223 D7 0.01319 -0.00001 0.00000 -0.02373 -0.02391 -0.01071 D8 -2.96367 -0.00003 0.00000 -0.01369 -0.01386 -2.97753 D9 2.98642 0.00000 0.00000 -0.02767 -0.02774 2.95868 D10 0.00956 -0.00003 0.00000 -0.01762 -0.01769 -0.00814 D11 -1.07688 -0.00021 0.00000 0.06219 0.06256 -1.01431 D12 -3.01611 -0.00006 0.00000 0.05706 0.05750 -2.95860 D13 1.15120 0.00002 0.00000 0.07633 0.07668 1.22788 D14 1.03372 -0.00001 0.00000 0.05883 0.05845 1.09217 D15 -0.90551 0.00013 0.00000 0.05370 0.05339 -0.85212 D16 -3.02139 0.00022 0.00000 0.07297 0.07257 -2.94883 D17 3.08720 0.00008 0.00000 0.07518 0.07517 -3.12081 D18 1.14797 0.00023 0.00000 0.07005 0.07011 1.21808 D19 -0.96791 0.00031 0.00000 0.08932 0.08929 -0.87862 D20 0.52232 0.00017 0.00000 0.09433 0.09447 0.61680 D21 -1.58993 0.00015 0.00000 0.10622 0.10628 -1.48365 D22 2.68313 0.00016 0.00000 0.09906 0.09874 2.78188 D23 -1.19597 0.00014 0.00000 0.08903 0.08973 -1.10623 D24 2.97496 0.00012 0.00000 0.10092 0.10154 3.07650 D25 0.96484 0.00013 0.00000 0.09377 0.09400 1.05885 D26 -3.00048 0.00009 0.00000 0.08459 0.08486 -2.91563 D27 1.17044 0.00007 0.00000 0.09648 0.09667 1.26711 D28 -0.83967 0.00008 0.00000 0.08932 0.08913 -0.75055 D29 -1.19360 -0.00016 0.00000 -0.01279 -0.01219 -1.20579 D30 0.61100 -0.00004 0.00000 -0.02667 -0.02731 0.58369 D31 -2.95251 0.00000 0.00000 0.00783 0.00755 -2.94496 D32 1.78257 -0.00015 0.00000 -0.02283 -0.02222 1.76035 D33 -2.69600 -0.00003 0.00000 -0.03671 -0.03735 -2.73335 D34 0.02367 0.00001 0.00000 -0.00221 -0.00249 0.02118 D35 0.99087 0.00021 0.00000 0.07859 0.07819 1.06906 D36 2.94277 -0.00024 0.00000 0.05941 0.05920 3.00197 D37 -1.23935 0.00015 0.00000 0.07744 0.07715 -1.16221 D38 -1.10846 0.00008 0.00000 0.05821 0.05856 -1.04990 D39 0.84344 -0.00036 0.00000 0.03903 0.03957 0.88301 D40 2.94450 0.00002 0.00000 0.05706 0.05752 3.00202 D41 3.11208 0.00017 0.00000 0.06288 0.06281 -3.10829 D42 -1.21921 -0.00028 0.00000 0.04370 0.04382 -1.17539 D43 0.88185 0.00010 0.00000 0.06173 0.06177 0.94362 D44 -0.63062 0.00012 0.00000 0.11262 0.11260 -0.51802 D45 1.46974 0.00016 0.00000 0.12514 0.12530 1.59504 D46 -2.79730 0.00015 0.00000 0.11961 0.12019 -2.67711 D47 1.10572 0.00013 0.00000 0.09231 0.09148 1.19720 D48 -3.07711 0.00017 0.00000 0.10483 0.10418 -2.97293 D49 -1.06096 0.00016 0.00000 0.09929 0.09907 -0.96189 D50 2.91357 0.00006 0.00000 0.08229 0.08175 2.99531 D51 -1.26926 0.00011 0.00000 0.09481 0.09445 -1.17482 D52 0.74689 0.00009 0.00000 0.08927 0.08933 0.83622 D53 0.05022 -0.00014 0.00000 -0.08266 -0.08240 -0.03218 D54 -1.82263 -0.00007 0.00000 -0.04866 -0.04868 -1.87131 D55 1.83941 -0.00005 0.00000 -0.07927 -0.07943 1.75999 D56 1.89420 -0.00021 0.00000 -0.07356 -0.07315 1.82105 D57 0.02134 -0.00014 0.00000 -0.03956 -0.03943 -0.01808 D58 -2.59979 -0.00012 0.00000 -0.07016 -0.07018 -2.66997 D59 -1.74497 -0.00021 0.00000 -0.08025 -0.07982 -1.82479 D60 2.66536 -0.00014 0.00000 -0.04625 -0.04610 2.61926 D61 0.04422 -0.00012 0.00000 -0.07685 -0.07685 -0.03263 D62 1.90729 0.00016 0.00000 0.06329 0.06229 1.96958 D63 -1.23646 0.00007 0.00000 0.05831 0.05743 -1.17903 D64 -0.02962 0.00014 0.00000 0.04041 0.04069 0.01107 D65 3.10982 0.00006 0.00000 0.03544 0.03583 -3.13754 D66 -2.70342 0.00004 0.00000 0.03633 0.03641 -2.66702 D67 0.43602 -0.00004 0.00000 0.03136 0.03154 0.46756 D68 -1.97227 0.00026 0.00000 0.05983 0.06094 -1.91132 D69 1.17436 0.00016 0.00000 0.05183 0.05265 1.22701 D70 -0.00640 0.00007 0.00000 0.02616 0.02600 0.01959 D71 3.14022 -0.00003 0.00000 0.01815 0.01771 -3.12525 D72 2.65173 -0.00004 0.00000 0.04921 0.04952 2.70125 D73 -0.48483 -0.00014 0.00000 0.04121 0.04123 -0.44360 D74 0.07221 -0.00009 0.00000 -0.13773 -0.13759 -0.06537 D75 2.16794 -0.00012 0.00000 -0.15173 -0.15170 2.01624 D76 -2.09049 -0.00004 0.00000 -0.14332 -0.14288 -2.23337 D77 -2.00784 -0.00016 0.00000 -0.15521 -0.15507 -2.16291 D78 0.08789 -0.00018 0.00000 -0.16921 -0.16919 -0.08130 D79 2.11264 -0.00010 0.00000 -0.16081 -0.16037 1.95227 D80 2.24144 -0.00020 0.00000 -0.14507 -0.14540 2.09604 D81 -1.94602 -0.00022 0.00000 -0.15907 -0.15952 -2.10553 D82 0.07874 -0.00015 0.00000 -0.15067 -0.15070 -0.07196 D83 0.02555 -0.00010 0.00000 -0.02397 -0.02431 0.00124 D84 -3.11435 -0.00004 0.00000 -0.02004 -0.02044 -3.13479 D85 -0.01219 0.00002 0.00000 -0.00078 -0.00043 -0.01261 D86 3.12542 0.00010 0.00000 0.00560 0.00611 3.13153 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.280073 0.001800 NO RMS Displacement 0.072539 0.001200 NO Predicted change in Energy=-5.357161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471179 2.014123 0.504876 2 6 0 0.756349 1.356124 -0.688562 3 6 0 0.342740 1.246107 1.665651 4 6 0 0.495631 -0.137355 1.554576 5 6 0 -1.207454 0.417177 -0.744400 6 6 0 -1.364429 -0.334638 0.436729 7 6 0 1.443803 -0.714004 0.565615 8 6 0 1.626216 0.153172 -0.673718 9 6 0 -0.981076 -0.555182 -1.852527 10 6 0 -1.260305 -1.766112 0.051740 11 8 0 -1.018804 -1.860488 -1.334638 12 8 0 -1.332336 -2.828129 0.648542 13 8 0 -0.786503 -0.457166 -3.053321 14 1 0 0.191525 3.077364 0.510180 15 1 0 0.682998 1.895514 -1.647157 16 1 0 -0.031205 1.698956 2.595186 17 1 0 0.221810 -0.792026 2.397194 18 1 0 -1.648205 1.393601 -0.959035 19 1 0 -1.930018 -0.030523 1.320020 20 1 0 2.437643 -0.843427 1.078725 21 1 0 1.112425 -1.746059 0.266308 22 1 0 2.692295 0.514919 -0.714369 23 1 0 1.460444 -0.460326 -1.600725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392329 0.000000 3 C 1.397763 2.392800 0.000000 4 C 2.394018 2.707419 1.396310 0.000000 5 C 2.632250 2.177444 2.983048 2.914326 0.000000 6 C 2.981741 2.936436 2.631242 2.179066 1.408877 7 C 2.896958 2.516144 2.502890 1.486472 3.166209 8 C 2.487234 1.484581 2.883481 2.515536 2.846820 9 C 3.777264 2.833117 4.168298 3.736790 1.491534 10 C 4.182529 3.789894 3.774643 2.827487 2.324518 11 O 4.540537 3.730305 4.528407 3.689209 2.360451 12 O 5.169208 4.863993 4.521039 3.376778 3.533822 13 O 4.511076 3.355667 5.142473 4.793627 2.504555 14 H 1.099416 2.172252 2.170594 3.393768 3.256948 15 H 2.165683 1.102374 3.392964 3.797204 2.564032 16 H 2.172813 3.394227 1.099519 2.175422 3.765549 17 H 3.393748 3.797653 2.168817 1.101625 3.657128 18 H 2.649504 2.420009 3.297665 3.641167 1.092581 19 H 3.257420 3.629568 2.629577 2.439304 2.232569 20 H 3.515946 3.284521 3.016497 2.120468 4.266104 21 H 3.821921 3.265287 3.391701 2.151278 3.329108 22 H 2.944067 2.110966 3.423381 3.224733 3.901089 23 H 3.396336 2.151112 3.851025 3.315283 2.936151 6 7 8 9 10 6 C 0.000000 7 C 2.836671 0.000000 8 C 3.227230 1.523554 0.000000 9 C 2.331586 3.428218 2.947767 0.000000 10 C 1.485993 2.946727 3.541461 2.273885 0.000000 11 O 2.363349 3.315090 3.389362 1.404798 1.410416 12 O 2.502677 3.490466 4.403358 3.397796 1.220345 13 O 3.539698 4.258748 3.443289 1.220398 3.402827 14 H 3.750753 3.993213 3.465668 4.489184 5.077129 15 H 3.675339 3.504964 2.207487 2.969382 4.479976 16 H 3.251450 3.480975 3.977716 5.075977 4.470627 17 H 2.562964 2.203188 3.506602 4.423026 2.940521 18 H 2.239531 4.040677 3.513105 2.245249 3.340048 19 H 1.092053 3.524052 4.081120 3.352733 2.251515 20 H 3.889316 1.125944 2.173173 4.512535 3.947261 21 H 2.855864 1.124514 2.180529 3.207865 2.382497 22 H 4.301602 2.169641 1.126515 3.991763 4.627426 23 H 3.485244 2.181206 1.123923 2.456302 3.440667 11 12 13 14 15 11 O 0.000000 12 O 2.228819 0.000000 13 O 2.230952 4.429807 0.000000 14 H 5.408386 6.100504 5.113510 0.000000 15 H 4.135378 5.625354 3.109957 2.508470 0.000000 16 H 5.393377 5.096750 6.093027 2.509356 4.306530 17 H 4.075207 3.101431 5.553102 4.305104 4.877740 18 H 3.335614 4.528475 2.924706 2.894522 2.481922 19 H 3.350566 2.938487 4.540459 3.849123 4.397910 20 H 4.336562 4.282155 5.255295 4.554217 4.243939 21 H 2.668007 2.700711 4.035729 4.916598 4.136038 22 H 4.449668 5.406584 4.303217 3.784111 2.610251 23 H 2.859707 4.297129 2.675596 4.310607 2.481241 16 17 18 19 20 16 H 0.000000 17 H 2.511615 0.000000 18 H 3.916685 4.420203 0.000000 19 H 2.867514 2.523996 2.702155 0.000000 20 H 3.854682 2.578937 5.084380 4.449214 0.000000 21 H 4.312736 2.498809 4.356605 3.648264 1.797490 22 H 4.446634 4.182490 4.435300 5.079569 2.263876 23 H 4.949059 4.198523 3.675936 4.495633 2.877697 21 22 23 21 H 0.000000 22 H 2.927410 0.000000 23 H 2.293478 1.803937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324318 0.601687 -0.694538 2 6 0 -1.425003 1.322029 0.087075 3 6 0 -2.275685 -0.794039 -0.636865 4 6 0 -1.318000 -1.381222 0.192434 5 6 0 0.272782 0.680534 -1.115951 6 6 0 0.314649 -0.727553 -1.094229 7 6 0 -0.914507 -0.722262 1.462302 8 6 0 -1.023081 0.796717 1.416167 9 6 0 1.383993 1.162586 -0.245599 10 6 0 1.464027 -1.109857 -0.233444 11 8 0 2.079029 0.055635 0.269221 12 8 0 1.965681 -2.165191 0.118489 13 8 0 1.796532 2.261288 0.089120 14 1 0 -2.938638 1.103748 -1.455631 15 1 0 -1.306083 2.407094 -0.066936 16 1 0 -2.856151 -1.401846 -1.345789 17 1 0 -1.121380 -2.463245 0.128053 18 1 0 -0.091001 1.309372 -1.932014 19 1 0 -0.039839 -1.391893 -1.885160 20 1 0 -1.579377 -1.118128 2.280219 21 1 0 0.132536 -1.023760 1.740388 22 1 0 -1.805335 1.130943 2.154685 23 1 0 -0.053808 1.262133 1.743431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209964 0.8810744 0.6769352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6843339172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999025 0.028322 0.000131 -0.033867 Ang= 5.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501952886534E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 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 -0.000517466 0.000709895 0.000675251 2 6 -0.000763413 0.004391839 -0.000050388 3 6 0.001024023 -0.004698001 -0.000408724 4 6 -0.001118270 0.004731162 0.003877130 5 6 -0.001100679 -0.001664224 -0.001985970 6 6 -0.001097108 0.001988578 -0.003591246 7 6 0.000779400 0.000043011 -0.001838334 8 6 0.001703432 -0.003200887 0.000233239 9 6 -0.000759446 0.003644753 -0.000132378 10 6 0.000421104 -0.002939922 0.001276072 11 8 0.000150081 -0.001354887 0.001182624 12 8 -0.000477428 -0.000415458 0.001159828 13 8 0.000196628 0.000349651 -0.001087875 14 1 0.000092345 0.000137726 -0.000064494 15 1 0.000312126 -0.000627709 -0.000504380 16 1 0.000236534 -0.000214063 -0.000143653 17 1 -0.000010634 -0.000607402 0.000397792 18 1 0.000260826 0.000156820 0.000921116 19 1 0.000199511 -0.000479921 0.000331308 20 1 0.000010720 0.000545992 0.000054739 21 1 0.000378636 -0.000075974 0.000041120 22 1 0.000157475 -0.000314313 -0.000426364 23 1 -0.000078398 -0.000106666 0.000083587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004731162 RMS 0.001524819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003783870 RMS 0.000680623 Search for a saddle point. Step number 31 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 10 13 19 21 23 24 25 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07008 0.00184 0.00422 0.00763 0.00819 Eigenvalues --- 0.00943 0.01118 0.01304 0.01600 0.01927 Eigenvalues --- 0.02254 0.02614 0.02689 0.02918 0.03066 Eigenvalues --- 0.03199 0.03600 0.03657 0.03719 0.03757 Eigenvalues --- 0.03870 0.03994 0.04194 0.04482 0.05256 Eigenvalues --- 0.06369 0.06569 0.06642 0.06938 0.07743 Eigenvalues --- 0.08510 0.09716 0.09845 0.10241 0.11030 Eigenvalues --- 0.11968 0.13056 0.15143 0.15226 0.20113 Eigenvalues --- 0.24797 0.27148 0.28073 0.29266 0.30148 Eigenvalues --- 0.31424 0.32870 0.33099 0.33225 0.33359 Eigenvalues --- 0.33712 0.34351 0.34440 0.35430 0.35626 Eigenvalues --- 0.37546 0.38996 0.45950 0.49477 0.54004 Eigenvalues --- 0.71403 1.20166 1.21367 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D58 1 0.60000 0.55856 -0.14935 -0.14231 -0.13122 D60 D33 R2 R1 D67 1 0.12740 -0.12316 0.11609 -0.11507 -0.11459 RFO step: Lambda0=9.151999448D-05 Lambda=-5.04597329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02445591 RMS(Int)= 0.00033786 Iteration 2 RMS(Cart)= 0.00041737 RMS(Int)= 0.00007447 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63112 0.00063 0.00000 0.00387 0.00389 2.63501 R2 2.64139 0.00095 0.00000 -0.00187 -0.00183 2.63956 R3 2.07760 0.00011 0.00000 0.00008 0.00008 2.07768 R4 4.11477 0.00128 0.00000 -0.01411 -0.01408 4.10069 R5 2.80545 0.00326 0.00000 0.01083 0.01086 2.81631 R6 2.08318 0.00011 0.00000 -0.00043 -0.00043 2.08276 R7 2.63864 -0.00378 0.00000 -0.00377 -0.00376 2.63489 R8 2.07779 -0.00029 0.00000 -0.00004 -0.00004 2.07775 R9 4.11784 0.00178 0.00000 -0.01561 -0.01564 4.10220 R10 2.80903 0.00206 0.00000 0.00727 0.00722 2.81624 R11 2.08177 0.00067 0.00000 0.00131 0.00131 2.08308 R12 2.66239 0.00019 0.00000 0.00260 0.00259 2.66499 R13 2.81859 -0.00137 0.00000 -0.00681 -0.00683 2.81176 R14 2.06468 -0.00015 0.00000 0.00005 0.00005 2.06473 R15 2.80812 0.00139 0.00000 0.00456 0.00458 2.81270 R16 2.06368 0.00003 0.00000 0.00081 0.00081 2.06450 R17 2.87910 -0.00048 0.00000 -0.00298 -0.00302 2.87608 R18 2.12773 -0.00003 0.00000 0.00028 0.00028 2.12800 R19 2.12502 -0.00005 0.00000 -0.00093 -0.00093 2.12409 R20 2.12881 0.00006 0.00000 -0.00061 -0.00061 2.12819 R21 2.12391 0.00000 0.00000 -0.00005 -0.00005 2.12386 R22 2.65468 0.00332 0.00000 0.01008 0.01007 2.66476 R23 2.30622 0.00113 0.00000 0.00023 0.00023 2.30645 R24 2.66530 0.00064 0.00000 -0.00191 -0.00189 2.66341 R25 2.30612 0.00096 0.00000 0.00036 0.00036 2.30647 A1 2.06119 -0.00042 0.00000 0.00074 0.00064 2.06183 A2 2.10979 0.00013 0.00000 -0.00213 -0.00207 2.10772 A3 2.09902 0.00029 0.00000 0.00204 0.00208 2.10111 A4 1.61186 0.00014 0.00000 0.00728 0.00729 1.61914 A5 2.08791 -0.00052 0.00000 -0.00075 -0.00083 2.08708 A6 2.09496 0.00069 0.00000 0.00754 0.00755 2.10252 A7 1.75106 -0.00013 0.00000 -0.00822 -0.00826 1.74280 A8 1.69984 -0.00008 0.00000 0.00321 0.00318 1.70301 A9 2.03103 -0.00013 0.00000 -0.00752 -0.00746 2.02357 A10 2.05814 0.00125 0.00000 0.00396 0.00383 2.06198 A11 2.10251 -0.00051 0.00000 -0.00150 -0.00144 2.10108 A12 2.10896 -0.00073 0.00000 -0.00149 -0.00144 2.10752 A13 1.60785 0.00031 0.00000 0.00903 0.00904 1.61689 A14 2.10265 -0.00022 0.00000 -0.01253 -0.01265 2.09000 A15 2.09526 0.00007 0.00000 0.00827 0.00819 2.10345 A16 1.73966 -0.00044 0.00000 0.00135 0.00129 1.74096 A17 1.69754 0.00023 0.00000 0.00583 0.00584 1.70338 A18 2.02294 0.00010 0.00000 -0.00174 -0.00169 2.02125 A19 1.88504 -0.00011 0.00000 -0.00762 -0.00774 1.87730 A20 1.73482 -0.00011 0.00000 0.00600 0.00606 1.74087 A21 1.55429 0.00014 0.00000 0.00754 0.00750 1.56179 A22 1.86698 0.00039 0.00000 0.00017 0.00017 1.86715 A23 2.21010 -0.00052 0.00000 -0.01166 -0.01161 2.19849 A24 2.09196 0.00016 0.00000 0.00902 0.00896 2.10091 A25 1.86152 0.00019 0.00000 0.01202 0.01187 1.87339 A26 1.73180 -0.00041 0.00000 0.00500 0.00499 1.73678 A27 1.57275 -0.00022 0.00000 -0.00721 -0.00717 1.56558 A28 1.86402 0.00112 0.00000 0.00372 0.00365 1.86767 A29 2.19837 -0.00015 0.00000 0.00094 0.00097 2.19934 A30 2.11076 -0.00081 0.00000 -0.00943 -0.00941 2.10135 A31 1.97878 0.00056 0.00000 0.00347 0.00302 1.98180 A32 1.88013 -0.00024 0.00000 -0.00662 -0.00647 1.87366 A33 1.92319 -0.00004 0.00000 0.00017 0.00029 1.92348 A34 1.90757 -0.00026 0.00000 -0.00268 -0.00252 1.90505 A35 1.91894 -0.00020 0.00000 0.00097 0.00107 1.92001 A36 1.85033 0.00014 0.00000 0.00459 0.00453 1.85486 A37 1.98142 -0.00065 0.00000 0.00008 -0.00029 1.98114 A38 1.86914 0.00027 0.00000 0.00265 0.00274 1.87188 A39 1.92584 0.00030 0.00000 -0.00166 -0.00152 1.92432 A40 1.90227 0.00006 0.00000 0.00227 0.00241 1.90468 A41 1.92046 0.00026 0.00000 0.00018 0.00026 1.92072 A42 1.85991 -0.00022 0.00000 -0.00366 -0.00372 1.85619 A43 1.90475 -0.00061 0.00000 -0.00154 -0.00160 1.90314 A44 2.35019 0.00001 0.00000 0.00387 0.00390 2.35409 A45 2.02823 0.00060 0.00000 -0.00231 -0.00228 2.02595 A46 1.90829 -0.00156 0.00000 -0.00553 -0.00553 1.90276 A47 2.35674 -0.00022 0.00000 -0.00380 -0.00380 2.35294 A48 2.01815 0.00178 0.00000 0.00934 0.00934 2.02749 A49 1.88052 0.00067 0.00000 0.00341 0.00339 1.88391 D1 1.20187 -0.00012 0.00000 -0.00558 -0.00559 1.19628 D2 -0.60079 0.00003 0.00000 -0.00021 -0.00015 -0.60095 D3 2.94605 -0.00003 0.00000 0.00356 0.00363 2.94968 D4 -1.76641 -0.00013 0.00000 -0.01006 -0.01011 -1.77652 D5 2.71411 0.00002 0.00000 -0.00468 -0.00467 2.70943 D6 -0.02223 -0.00004 0.00000 -0.00092 -0.00089 -0.02312 D7 -0.01071 -0.00001 0.00000 0.00800 0.00793 -0.00278 D8 -2.97753 0.00004 0.00000 0.00194 0.00186 -2.97567 D9 2.95868 -0.00002 0.00000 0.01201 0.01201 2.97069 D10 -0.00814 0.00003 0.00000 0.00595 0.00593 -0.00220 D11 -1.01431 0.00066 0.00000 -0.01319 -0.01315 -1.02746 D12 -2.95860 0.00031 0.00000 -0.01354 -0.01345 -2.97205 D13 1.22788 0.00013 0.00000 -0.02454 -0.02448 1.20340 D14 1.09217 0.00014 0.00000 -0.01352 -0.01360 1.07856 D15 -0.85212 -0.00021 0.00000 -0.01387 -0.01390 -0.86603 D16 -2.94883 -0.00039 0.00000 -0.02487 -0.02494 -2.97377 D17 -3.12081 -0.00005 0.00000 -0.02253 -0.02256 3.13982 D18 1.21808 -0.00040 0.00000 -0.02288 -0.02286 1.19523 D19 -0.87862 -0.00058 0.00000 -0.03388 -0.03389 -0.91251 D20 0.61680 -0.00037 0.00000 -0.03277 -0.03272 0.58407 D21 -1.48365 -0.00023 0.00000 -0.03748 -0.03745 -1.52110 D22 2.78188 -0.00029 0.00000 -0.03376 -0.03378 2.74810 D23 -1.10623 -0.00033 0.00000 -0.03622 -0.03613 -1.14236 D24 3.07650 -0.00019 0.00000 -0.04092 -0.04085 3.03565 D25 1.05885 -0.00024 0.00000 -0.03720 -0.03718 1.02166 D26 -2.91563 -0.00013 0.00000 -0.03306 -0.03301 -2.94864 D27 1.26711 0.00001 0.00000 -0.03777 -0.03774 1.22937 D28 -0.75055 -0.00004 0.00000 -0.03404 -0.03407 -0.78461 D29 -1.20579 0.00045 0.00000 0.00925 0.00933 -1.19646 D30 0.58369 0.00009 0.00000 0.01424 0.01411 0.59780 D31 -2.94496 -0.00002 0.00000 -0.00400 -0.00411 -2.94907 D32 1.76035 0.00042 0.00000 0.01534 0.01543 1.77578 D33 -2.73335 0.00006 0.00000 0.02032 0.02021 -2.71314 D34 0.02118 -0.00005 0.00000 0.00208 0.00199 0.02317 D35 1.06906 -0.00041 0.00000 -0.02473 -0.02477 1.04429 D36 3.00197 0.00070 0.00000 -0.01534 -0.01537 2.98660 D37 -1.16221 -0.00021 0.00000 -0.02581 -0.02584 -1.18805 D38 -1.04990 -0.00019 0.00000 -0.01409 -0.01403 -1.06393 D39 0.88301 0.00091 0.00000 -0.00470 -0.00463 0.87838 D40 3.00202 0.00001 0.00000 -0.01517 -0.01510 2.98691 D41 -3.10829 -0.00025 0.00000 -0.01411 -0.01411 -3.12241 D42 -1.17539 0.00085 0.00000 -0.00472 -0.00471 -1.18010 D43 0.94362 -0.00005 0.00000 -0.01520 -0.01518 0.92844 D44 -0.51802 -0.00006 0.00000 -0.04492 -0.04491 -0.56292 D45 1.59504 -0.00020 0.00000 -0.05072 -0.05068 1.54436 D46 -2.67711 -0.00018 0.00000 -0.04885 -0.04875 -2.72586 D47 1.19720 -0.00002 0.00000 -0.03658 -0.03668 1.16052 D48 -2.97293 -0.00015 0.00000 -0.04238 -0.04246 -3.01539 D49 -0.96189 -0.00014 0.00000 -0.04052 -0.04053 -1.00242 D50 2.99531 0.00004 0.00000 -0.02966 -0.02977 2.96554 D51 -1.17482 -0.00010 0.00000 -0.03546 -0.03555 -1.21037 D52 0.83622 -0.00008 0.00000 -0.03360 -0.03362 0.80260 D53 -0.03218 0.00020 0.00000 0.02237 0.02242 -0.00976 D54 -1.87131 0.00015 0.00000 0.01057 0.01060 -1.86072 D55 1.75999 0.00000 0.00000 0.02303 0.02304 1.78303 D56 1.82105 0.00020 0.00000 0.02608 0.02614 1.84719 D57 -0.01808 0.00015 0.00000 0.01428 0.01432 -0.00377 D58 -2.66997 0.00000 0.00000 0.02674 0.02676 -2.64321 D59 -1.82479 0.00037 0.00000 0.02446 0.02451 -1.80028 D60 2.61926 0.00031 0.00000 0.01266 0.01269 2.63195 D61 -0.03263 0.00016 0.00000 0.02511 0.02513 -0.00749 D62 1.96958 -0.00024 0.00000 -0.02321 -0.02327 1.94631 D63 -1.17903 -0.00004 0.00000 -0.01864 -0.01871 -1.19775 D64 0.01107 -0.00020 0.00000 -0.01735 -0.01730 -0.00623 D65 -3.13754 0.00000 0.00000 -0.01278 -0.01275 3.13290 D66 -2.66702 -0.00011 0.00000 -0.00896 -0.00888 -2.67590 D67 0.46756 0.00009 0.00000 -0.00439 -0.00433 0.46323 D68 -1.91132 -0.00045 0.00000 -0.02300 -0.02289 -1.93422 D69 1.22701 -0.00025 0.00000 -0.01635 -0.01629 1.21072 D70 0.01959 -0.00009 0.00000 -0.00699 -0.00700 0.01260 D71 -3.12525 0.00012 0.00000 -0.00034 -0.00039 -3.12565 D72 2.70125 0.00024 0.00000 -0.01543 -0.01536 2.68588 D73 -0.44360 0.00044 0.00000 -0.00878 -0.00876 -0.45236 D74 -0.06537 0.00007 0.00000 0.05117 0.05121 -0.01416 D75 2.01624 0.00004 0.00000 0.05615 0.05617 2.07240 D76 -2.23337 -0.00005 0.00000 0.05316 0.05323 -2.18015 D77 -2.16291 0.00018 0.00000 0.05920 0.05923 -2.10368 D78 -0.08130 0.00015 0.00000 0.06418 0.06419 -0.01712 D79 1.95227 0.00007 0.00000 0.06119 0.06125 2.01352 D80 2.09604 0.00027 0.00000 0.05466 0.05462 2.15066 D81 -2.10553 0.00024 0.00000 0.05963 0.05957 -2.04596 D82 -0.07196 0.00016 0.00000 0.05664 0.05663 -0.01532 D83 0.00124 0.00015 0.00000 0.01291 0.01289 0.01413 D84 -3.13479 0.00000 0.00000 0.00925 0.00927 -3.12552 D85 -0.01261 -0.00003 0.00000 -0.00390 -0.00387 -0.01648 D86 3.13153 -0.00019 0.00000 -0.00909 -0.00906 3.12247 Item Value Threshold Converged? Maximum Force 0.003784 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.108908 0.001800 NO RMS Displacement 0.024437 0.001200 NO Predicted change in Energy=-2.247641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477369 2.013687 0.507459 2 6 0 0.754316 1.351000 -0.687725 3 6 0 0.338807 1.248723 1.667920 4 6 0 0.481913 -0.134401 1.564856 5 6 0 -1.206831 0.424280 -0.750679 6 6 0 -1.354114 -0.340282 0.425143 7 6 0 1.450904 -0.706804 0.587933 8 6 0 1.611936 0.132271 -0.671579 9 6 0 -0.996547 -0.534479 -1.868920 10 6 0 -1.239954 -1.771096 0.031293 11 8 0 -1.011360 -1.848441 -1.357309 12 8 0 -1.302483 -2.834799 0.626548 13 8 0 -0.825144 -0.429341 -3.072762 14 1 0 0.215987 3.081621 0.510857 15 1 0 0.693583 1.885113 -1.649891 16 1 0 -0.030961 1.708065 2.595916 17 1 0 0.205182 -0.790069 2.406655 18 1 0 -1.652740 1.403774 -0.939233 19 1 0 -1.928381 -0.054462 1.309476 20 1 0 2.446083 -0.785795 1.108951 21 1 0 1.153707 -1.756071 0.315656 22 1 0 2.681528 0.475473 -0.752162 23 1 0 1.411923 -0.496346 -1.581512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394389 0.000000 3 C 1.396796 2.394196 0.000000 4 C 2.394242 2.711963 1.394322 0.000000 5 C 2.635462 2.169994 2.986357 2.919878 0.000000 6 C 2.983668 2.923078 2.633518 2.170790 1.410250 7 C 2.890557 2.519344 2.495440 1.490291 3.183518 8 C 2.493411 1.490326 2.888007 2.519863 2.834956 9 C 3.783221 2.831214 4.179979 3.759884 1.487918 10 C 4.183362 3.773802 3.780257 2.827616 2.330719 11 O 4.539791 3.715154 4.535128 3.702276 2.360395 12 O 5.166224 4.845477 4.522548 3.369962 3.539420 13 O 4.525805 3.369378 5.161856 4.827307 2.503282 14 H 1.099461 2.172889 2.171035 3.394764 3.267621 15 H 2.171967 1.102147 3.396871 3.802347 2.560116 16 H 2.171050 3.395064 1.099500 2.172741 3.772331 17 H 3.397364 3.802751 2.172616 1.102318 3.665676 18 H 2.646181 2.420735 3.284440 3.632242 1.092609 19 H 3.272324 3.627809 2.639492 2.425104 2.234741 20 H 3.474871 3.264355 2.982000 2.118993 4.273908 21 H 3.834749 3.289404 3.394330 2.154443 3.385727 22 H 2.968343 2.117745 3.455872 3.252511 3.888696 23 H 3.396684 2.154992 3.841309 3.300842 2.897535 6 7 8 9 10 6 C 0.000000 7 C 2.833542 0.000000 8 C 3.197430 1.521956 0.000000 9 C 2.329869 3.472152 2.946585 0.000000 10 C 1.488415 2.946741 3.500016 2.280193 0.000000 11 O 2.359906 3.339168 3.357845 1.410128 1.409416 12 O 2.503167 3.480085 4.356888 3.407701 1.220534 13 O 3.538796 4.319499 3.467052 1.220520 3.406983 14 H 3.765897 3.985363 3.470662 4.495527 5.089067 15 H 3.667589 3.507054 2.207469 2.959551 4.464618 16 H 3.264769 3.472681 3.982307 5.088824 4.488152 17 H 2.561269 2.206016 3.507876 4.448598 2.948419 18 H 2.234374 4.052083 3.513754 2.247606 3.345461 19 H 1.092484 3.516496 4.061194 3.346780 2.248225 20 H 3.886846 1.126091 2.170009 4.558792 3.964724 21 H 2.881946 1.124021 2.179552 3.299736 2.410540 22 H 4.282278 2.169808 1.126192 3.974341 4.586817 23 H 3.420815 2.179978 1.123896 2.425858 3.355381 11 12 13 14 15 11 O 0.000000 12 O 2.234578 0.000000 13 O 2.234122 4.438353 0.000000 14 H 5.413126 6.109268 5.123782 0.000000 15 H 4.114834 5.607497 3.112522 2.515664 0.000000 16 H 5.407208 5.112024 6.110086 2.509006 4.310823 17 H 4.094819 3.102056 5.587102 4.310934 4.883718 18 H 3.341116 4.532091 2.932094 2.900012 2.498391 19 H 3.342309 2.930600 4.534499 3.882154 4.403919 20 H 4.377850 4.299172 5.321158 4.504215 4.220926 21 H 2.737674 2.700588 4.142155 4.931601 4.163330 22 H 4.405020 5.360138 4.301235 3.803434 2.597099 23 H 2.784013 4.208549 2.689384 4.313945 2.488380 16 17 18 19 20 16 H 0.000000 17 H 2.516398 0.000000 18 H 3.901287 4.411324 0.000000 19 H 2.891648 2.509385 2.694275 0.000000 20 H 3.816563 2.589535 5.078348 4.439707 0.000000 21 H 4.313150 2.491011 4.408573 3.658199 1.800275 22 H 4.481797 4.208564 4.436509 5.077641 2.260525 23 H 4.938851 4.177077 3.662668 4.439674 2.896871 21 22 23 21 H 0.000000 22 H 2.907621 0.000000 23 H 2.291905 1.801153 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312464 0.673448 -0.672598 2 6 0 -1.384734 1.349024 0.119382 3 6 0 -2.299322 -0.723191 -0.656263 4 6 0 -1.357114 -1.362643 0.148398 5 6 0 0.287650 0.700638 -1.101927 6 6 0 0.297136 -0.709569 -1.096302 7 6 0 -0.954383 -0.749341 1.445563 8 6 0 -0.980186 0.772342 1.432718 9 6 0 1.416163 1.146205 -0.240632 10 6 0 1.434945 -1.133905 -0.235658 11 8 0 2.078146 0.012202 0.273445 12 8 0 1.904508 -2.208953 0.101216 13 8 0 1.867550 2.229242 0.095448 14 1 0 -2.924667 1.215259 -1.407760 15 1 0 -1.236801 2.435039 0.003555 16 1 0 -2.902696 -1.293464 -1.377116 17 1 0 -1.188008 -2.448134 0.057750 18 1 0 -0.071827 1.336668 -1.914353 19 1 0 -0.059499 -1.357542 -1.900332 20 1 0 -1.669265 -1.124330 2.230680 21 1 0 0.064966 -1.114170 1.747640 22 1 0 -1.721023 1.135385 2.199313 23 1 0 0.021039 1.177311 1.743668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197437 0.8806233 0.6751973 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5214769987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.008878 -0.000263 0.012289 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504123994847E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9989 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 -0.000029442 0.000016151 0.000069416 2 6 0.000236063 -0.000400543 0.000257745 3 6 0.000059548 -0.000021766 -0.000006136 4 6 0.000216589 -0.000142618 -0.000343051 5 6 -0.000110670 0.000036532 0.000186122 6 6 0.000106237 -0.000083148 -0.000103423 7 6 -0.000232145 0.000115539 0.000261219 8 6 -0.000291418 0.000410422 -0.000055013 9 6 0.000062305 -0.000419972 0.000055551 10 6 -0.000007007 0.000417396 0.000004578 11 8 0.000060703 0.000072785 -0.000187625 12 8 0.000044996 -0.000000287 -0.000118452 13 8 -0.000037352 -0.000023929 0.000048246 14 1 -0.000002263 0.000025714 0.000013033 15 1 0.000044357 -0.000095042 -0.000055087 16 1 -0.000008742 0.000002803 0.000006506 17 1 -0.000021529 0.000078575 -0.000027882 18 1 -0.000000370 0.000034903 0.000031120 19 1 -0.000061523 0.000030418 -0.000006402 20 1 -0.000011680 0.000034103 0.000038575 21 1 0.000058698 -0.000043956 0.000027077 22 1 0.000001757 -0.000043337 -0.000101679 23 1 -0.000077111 -0.000000743 0.000005563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419972 RMS 0.000143716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478651 RMS 0.000074726 Search for a saddle point. Step number 32 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06899 0.00150 0.00384 0.00708 0.00811 Eigenvalues --- 0.00936 0.01116 0.01280 0.01578 0.01940 Eigenvalues --- 0.02235 0.02612 0.02689 0.02906 0.03056 Eigenvalues --- 0.03200 0.03598 0.03654 0.03719 0.03768 Eigenvalues --- 0.03925 0.04007 0.04214 0.04518 0.05203 Eigenvalues --- 0.06386 0.06570 0.06623 0.06936 0.07732 Eigenvalues --- 0.08500 0.09728 0.09855 0.10263 0.11052 Eigenvalues --- 0.12026 0.13049 0.15165 0.15235 0.20171 Eigenvalues --- 0.24812 0.27237 0.28116 0.29306 0.30166 Eigenvalues --- 0.31460 0.32891 0.33100 0.33227 0.33370 Eigenvalues --- 0.33731 0.34382 0.34451 0.35422 0.35643 Eigenvalues --- 0.37568 0.39015 0.46036 0.49808 0.54247 Eigenvalues --- 0.71427 1.20169 1.21375 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D58 1 0.59239 0.56790 -0.14856 -0.13817 -0.13021 D60 D33 R1 R2 D5 1 0.12417 -0.12323 -0.11844 0.11818 0.11614 RFO step: Lambda0=6.974478009D-10 Lambda=-2.48888169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01224099 RMS(Int)= 0.00006475 Iteration 2 RMS(Cart)= 0.00008363 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 0.00004 0.00000 0.00050 0.00051 2.63552 R2 2.63956 -0.00009 0.00000 -0.00024 -0.00023 2.63934 R3 2.07768 0.00003 0.00000 0.00010 0.00010 2.07778 R4 4.10069 -0.00005 0.00000 -0.00293 -0.00294 4.09776 R5 2.81631 -0.00048 0.00000 -0.00221 -0.00221 2.81410 R6 2.08276 0.00000 0.00000 0.00041 0.00041 2.08316 R7 2.63489 -0.00005 0.00000 -0.00013 -0.00012 2.63476 R8 2.07775 0.00001 0.00000 0.00000 0.00000 2.07775 R9 4.10220 -0.00002 0.00000 0.00316 0.00316 4.10536 R10 2.81624 -0.00038 0.00000 -0.00253 -0.00253 2.81371 R11 2.08308 -0.00006 0.00000 -0.00036 -0.00036 2.08272 R12 2.66499 -0.00027 0.00000 -0.00062 -0.00064 2.66435 R13 2.81176 0.00020 0.00000 0.00219 0.00219 2.81395 R14 2.06473 0.00003 0.00000 0.00010 0.00010 2.06484 R15 2.81270 -0.00018 0.00000 -0.00164 -0.00164 2.81106 R16 2.06450 0.00004 0.00000 0.00024 0.00024 2.06474 R17 2.87608 0.00003 0.00000 0.00064 0.00064 2.87672 R18 2.12800 0.00001 0.00000 0.00022 0.00022 2.12822 R19 2.12409 0.00002 0.00000 -0.00005 -0.00005 2.12404 R20 2.12819 0.00000 0.00000 -0.00007 -0.00007 2.12813 R21 2.12386 0.00001 0.00000 0.00031 0.00031 2.12417 R22 2.66476 -0.00033 0.00000 -0.00237 -0.00237 2.66239 R23 2.30645 -0.00005 0.00000 0.00000 0.00000 2.30645 R24 2.66341 0.00000 0.00000 0.00133 0.00132 2.66473 R25 2.30647 -0.00006 0.00000 -0.00004 -0.00004 2.30643 A1 2.06183 -0.00007 0.00000 -0.00110 -0.00112 2.06072 A2 2.10772 0.00005 0.00000 0.00054 0.00054 2.10826 A3 2.10111 0.00002 0.00000 0.00032 0.00033 2.10143 A4 1.61914 0.00007 0.00000 0.00062 0.00061 1.61976 A5 2.08708 0.00005 0.00000 0.00287 0.00285 2.08993 A6 2.10252 0.00003 0.00000 0.00139 0.00139 2.10391 A7 1.74280 -0.00004 0.00000 -0.00045 -0.00047 1.74233 A8 1.70301 -0.00003 0.00000 -0.00130 -0.00130 1.70172 A9 2.02357 -0.00007 0.00000 -0.00374 -0.00373 2.01984 A10 2.06198 -0.00003 0.00000 -0.00053 -0.00056 2.06142 A11 2.10108 0.00001 0.00000 0.00012 0.00013 2.10121 A12 2.10752 0.00001 0.00000 0.00035 0.00036 2.10788 A13 1.61689 0.00004 0.00000 0.00191 0.00191 1.61880 A14 2.09000 0.00004 0.00000 -0.00095 -0.00097 2.08903 A15 2.10345 -0.00005 0.00000 -0.00152 -0.00151 2.10194 A16 1.74096 -0.00006 0.00000 0.00050 0.00049 1.74144 A17 1.70338 0.00001 0.00000 -0.00199 -0.00198 1.70140 A18 2.02125 0.00000 0.00000 0.00224 0.00225 2.02349 A19 1.87730 -0.00003 0.00000 -0.00379 -0.00384 1.87346 A20 1.74087 -0.00002 0.00000 -0.00347 -0.00345 1.73742 A21 1.56179 0.00003 0.00000 0.00559 0.00560 1.56739 A22 1.86715 -0.00002 0.00000 -0.00036 -0.00037 1.86678 A23 2.19849 0.00000 0.00000 0.00059 0.00061 2.19910 A24 2.10091 0.00003 0.00000 0.00026 0.00026 2.10117 A25 1.87339 0.00003 0.00000 0.00305 0.00301 1.87640 A26 1.73678 -0.00002 0.00000 0.00202 0.00204 1.73882 A27 1.56558 0.00001 0.00000 -0.00328 -0.00326 1.56233 A28 1.86767 -0.00007 0.00000 -0.00033 -0.00033 1.86734 A29 2.19934 -0.00001 0.00000 -0.00078 -0.00078 2.19857 A30 2.10135 0.00007 0.00000 0.00047 0.00046 2.10181 A31 1.98180 -0.00002 0.00000 -0.00121 -0.00128 1.98052 A32 1.87366 0.00000 0.00000 -0.00058 -0.00057 1.87310 A33 1.92348 0.00000 0.00000 0.00132 0.00135 1.92483 A34 1.90505 0.00003 0.00000 0.00009 0.00011 1.90515 A35 1.92001 0.00001 0.00000 0.00036 0.00038 1.92039 A36 1.85486 -0.00001 0.00000 0.00007 0.00006 1.85492 A37 1.98114 0.00002 0.00000 0.00034 0.00028 1.98141 A38 1.87188 -0.00001 0.00000 0.00164 0.00166 1.87354 A39 1.92432 -0.00002 0.00000 -0.00015 -0.00014 1.92419 A40 1.90468 0.00001 0.00000 0.00032 0.00034 1.90502 A41 1.92072 0.00000 0.00000 -0.00061 -0.00059 1.92013 A42 1.85619 -0.00001 0.00000 -0.00161 -0.00162 1.85457 A43 1.90314 0.00006 0.00000 0.00048 0.00048 1.90363 A44 2.35409 -0.00001 0.00000 -0.00148 -0.00148 2.35261 A45 2.02595 -0.00005 0.00000 0.00099 0.00099 2.02694 A46 1.90276 0.00017 0.00000 0.00119 0.00118 1.90394 A47 2.35294 0.00004 0.00000 0.00156 0.00157 2.35450 A48 2.02749 -0.00021 0.00000 -0.00275 -0.00275 2.02474 A49 1.88391 -0.00015 0.00000 -0.00097 -0.00097 1.88294 D1 1.19628 0.00000 0.00000 0.00145 0.00144 1.19772 D2 -0.60095 0.00000 0.00000 0.00110 0.00111 -0.59984 D3 2.94968 0.00001 0.00000 0.00052 0.00051 2.95019 D4 -1.77652 0.00000 0.00000 0.00304 0.00303 -1.77349 D5 2.70943 0.00000 0.00000 0.00269 0.00270 2.71213 D6 -0.02312 0.00001 0.00000 0.00211 0.00211 -0.02102 D7 -0.00278 0.00001 0.00000 0.00453 0.00453 0.00175 D8 -2.97567 0.00001 0.00000 0.00493 0.00493 -2.97074 D9 2.97069 0.00001 0.00000 0.00297 0.00296 2.97365 D10 -0.00220 0.00001 0.00000 0.00337 0.00337 0.00116 D11 -1.02746 -0.00003 0.00000 -0.01316 -0.01316 -1.04062 D12 -2.97205 0.00001 0.00000 -0.01019 -0.01019 -2.98224 D13 1.20340 -0.00002 0.00000 -0.01122 -0.01121 1.19218 D14 1.07856 0.00003 0.00000 -0.01015 -0.01016 1.06840 D15 -0.86603 0.00007 0.00000 -0.00717 -0.00719 -0.87321 D16 -2.97377 0.00004 0.00000 -0.00820 -0.00821 -2.98198 D17 3.13982 -0.00006 0.00000 -0.01451 -0.01451 3.12531 D18 1.19523 -0.00002 0.00000 -0.01153 -0.01154 1.18369 D19 -0.91251 -0.00006 0.00000 -0.01256 -0.01256 -0.92508 D20 0.58407 0.00000 0.00000 -0.01427 -0.01427 0.56980 D21 -1.52110 -0.00003 0.00000 -0.01601 -0.01602 -1.53711 D22 2.74810 0.00000 0.00000 -0.01494 -0.01495 2.73315 D23 -1.14236 -0.00007 0.00000 -0.01548 -0.01547 -1.15783 D24 3.03565 -0.00009 0.00000 -0.01723 -0.01722 3.01843 D25 1.02166 -0.00007 0.00000 -0.01615 -0.01615 1.00552 D26 -2.94864 0.00001 0.00000 -0.01263 -0.01263 -2.96127 D27 1.22937 -0.00001 0.00000 -0.01438 -0.01438 1.21500 D28 -0.78461 0.00001 0.00000 -0.01330 -0.01331 -0.79792 D29 -1.19646 0.00003 0.00000 0.00146 0.00148 -1.19499 D30 0.59780 0.00000 0.00000 0.00301 0.00301 0.60081 D31 -2.94907 0.00000 0.00000 0.00287 0.00287 -2.94620 D32 1.77578 0.00002 0.00000 0.00104 0.00105 1.77683 D33 -2.71314 -0.00001 0.00000 0.00259 0.00258 -2.71056 D34 0.02317 -0.00001 0.00000 0.00244 0.00244 0.02562 D35 1.04429 0.00003 0.00000 -0.01211 -0.01212 1.03217 D36 2.98660 -0.00004 0.00000 -0.01074 -0.01075 2.97585 D37 -1.18805 0.00003 0.00000 -0.01071 -0.01072 -1.19877 D38 -1.06393 -0.00001 0.00000 -0.01165 -0.01164 -1.07557 D39 0.87838 -0.00009 0.00000 -0.01028 -0.01027 0.86811 D40 2.98691 -0.00002 0.00000 -0.01025 -0.01024 2.97668 D41 -3.12241 0.00000 0.00000 -0.01358 -0.01358 -3.13598 D42 -1.18010 -0.00008 0.00000 -0.01221 -0.01220 -1.19230 D43 0.92844 -0.00001 0.00000 -0.01217 -0.01217 0.91627 D44 -0.56292 -0.00004 0.00000 -0.01635 -0.01635 -0.57928 D45 1.54436 -0.00002 0.00000 -0.01741 -0.01741 1.52695 D46 -2.72586 -0.00004 0.00000 -0.01696 -0.01695 -2.74281 D47 1.16052 -0.00001 0.00000 -0.01405 -0.01406 1.14646 D48 -3.01539 0.00001 0.00000 -0.01510 -0.01511 -3.03050 D49 -1.00242 -0.00001 0.00000 -0.01465 -0.01466 -1.01708 D50 2.96554 -0.00003 0.00000 -0.01541 -0.01542 2.95012 D51 -1.21037 -0.00001 0.00000 -0.01647 -0.01647 -1.22684 D52 0.80260 -0.00002 0.00000 -0.01602 -0.01601 0.78659 D53 -0.00976 0.00000 0.00000 0.01455 0.01454 0.00478 D54 -1.86072 0.00004 0.00000 0.01117 0.01116 -1.84956 D55 1.78303 0.00004 0.00000 0.01230 0.01229 1.79532 D56 1.84719 -0.00004 0.00000 0.00893 0.00893 1.85612 D57 -0.00377 0.00000 0.00000 0.00555 0.00555 0.00178 D58 -2.64321 0.00000 0.00000 0.00669 0.00668 -2.63653 D59 -1.80028 -0.00002 0.00000 0.00993 0.00994 -1.79034 D60 2.63195 0.00002 0.00000 0.00655 0.00655 2.63850 D61 -0.00749 0.00002 0.00000 0.00769 0.00769 0.00019 D62 1.94631 -0.00005 0.00000 -0.01059 -0.01062 1.93569 D63 -1.19775 -0.00004 0.00000 -0.01190 -0.01192 -1.20967 D64 -0.00623 0.00000 0.00000 -0.00497 -0.00496 -0.01119 D65 3.13290 0.00000 0.00000 -0.00627 -0.00626 3.12664 D66 -2.67590 -0.00002 0.00000 -0.00603 -0.00604 -2.68193 D67 0.46323 -0.00001 0.00000 -0.00734 -0.00733 0.45590 D68 -1.93422 0.00001 0.00000 -0.00844 -0.00841 -1.94262 D69 1.21072 -0.00001 0.00000 -0.00864 -0.00861 1.20211 D70 0.01260 0.00001 0.00000 -0.00442 -0.00443 0.00817 D71 -3.12565 -0.00001 0.00000 -0.00462 -0.00463 -3.13028 D72 2.68588 -0.00001 0.00000 -0.00589 -0.00590 2.67999 D73 -0.45236 -0.00003 0.00000 -0.00609 -0.00610 -0.45846 D74 -0.01416 0.00003 0.00000 0.02060 0.02059 0.00643 D75 2.07240 0.00004 0.00000 0.02312 0.02312 2.09552 D76 -2.18015 0.00004 0.00000 0.02102 0.02102 -2.15912 D77 -2.10368 0.00003 0.00000 0.02207 0.02207 -2.08161 D78 -0.01712 0.00004 0.00000 0.02459 0.02459 0.00747 D79 2.01352 0.00004 0.00000 0.02249 0.02250 2.03602 D80 2.15066 0.00002 0.00000 0.02173 0.02172 2.17238 D81 -2.04596 0.00003 0.00000 0.02425 0.02424 -2.02172 D82 -0.01532 0.00003 0.00000 0.02215 0.02215 0.00682 D83 0.01413 0.00001 0.00000 0.00216 0.00216 0.01628 D84 -3.12552 0.00000 0.00000 0.00320 0.00319 -3.12233 D85 -0.01648 -0.00001 0.00000 0.00129 0.00130 -0.01518 D86 3.12247 0.00000 0.00000 0.00146 0.00147 3.12394 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.047597 0.001800 NO RMS Displacement 0.012243 0.001200 NO Predicted change in Energy=-1.259483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480364 2.012993 0.506252 2 6 0 0.754698 1.344213 -0.686453 3 6 0 0.338222 1.252012 1.668754 4 6 0 0.480879 -0.131399 1.569884 5 6 0 -1.210006 0.428711 -0.749108 6 6 0 -1.351401 -0.343383 0.422102 7 6 0 1.454423 -0.705047 0.600287 8 6 0 1.604475 0.121440 -0.669274 9 6 0 -1.002874 -0.523741 -1.874848 10 6 0 -1.229116 -1.770196 0.019548 11 8 0 -1.007243 -1.839538 -1.371276 12 8 0 -1.280317 -2.838649 0.607282 13 8 0 -0.841991 -0.409587 -3.079320 14 1 0 0.222344 3.081805 0.505817 15 1 0 0.697562 1.873743 -1.651614 16 1 0 -0.034108 1.714427 2.594195 17 1 0 0.198652 -0.783345 2.412499 18 1 0 -1.657036 1.409233 -0.929819 19 1 0 -1.927507 -0.065851 1.308037 20 1 0 2.450802 -0.765697 1.121721 21 1 0 1.169787 -1.761001 0.340843 22 1 0 2.675407 0.455410 -0.768244 23 1 0 1.388706 -0.514933 -1.570377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394658 0.000000 3 C 1.396677 2.393523 0.000000 4 C 2.393685 2.709883 1.394257 0.000000 5 C 2.635000 2.168440 2.986786 2.924131 0.000000 6 C 2.985791 2.917623 2.637092 2.172462 1.409913 7 C 2.888836 2.518885 2.493513 1.488952 3.194598 8 C 2.494686 1.489158 2.889285 2.517980 2.832330 9 C 3.782148 2.826763 4.184370 3.771158 1.489079 10 C 4.179918 3.759455 3.782879 2.830774 2.329461 11 O 4.536527 3.702660 4.539795 3.712502 2.360754 12 O 5.162231 4.828185 4.525472 3.370106 3.538415 13 O 4.524803 3.369131 5.167013 4.841743 2.503611 14 H 1.099515 2.173507 2.171173 3.394666 3.265788 15 H 2.173235 1.102362 3.397134 3.800736 2.557626 16 H 2.171020 3.394396 1.099498 2.172900 3.770076 17 H 3.395974 3.799894 2.171478 1.102128 3.667309 18 H 2.644864 2.424853 3.279993 3.632182 1.092664 19 H 3.280594 3.627740 2.645828 2.423465 2.234110 20 H 3.461581 3.255454 2.972102 2.117494 4.281136 21 H 3.840012 3.296967 3.396041 2.154237 3.412660 22 H 2.978023 2.117967 3.469290 3.259930 3.885552 23 H 3.395273 2.153999 3.836350 3.291274 2.884138 6 7 8 9 10 6 C 0.000000 7 C 2.834642 0.000000 8 C 3.185021 1.522295 0.000000 9 C 2.330231 3.492487 2.944135 0.000000 10 C 1.487547 2.945027 3.475917 2.278941 0.000000 11 O 2.360747 3.351706 3.340556 1.408874 1.410117 12 O 2.503137 3.468588 4.325938 3.405399 1.220510 13 O 3.538903 4.347450 3.474982 1.220519 3.406480 14 H 3.770357 3.983364 3.472014 4.490955 5.087741 15 H 3.662539 3.506288 2.204098 2.947752 4.447827 16 H 3.269225 3.470626 3.984067 5.091192 4.494379 17 H 2.560842 2.206174 3.506037 4.460089 2.956114 18 H 2.234450 4.061105 3.516212 2.248865 3.345621 19 H 1.092613 3.513820 4.052127 3.345948 2.247831 20 H 3.889031 1.126208 2.170471 4.578847 3.970592 21 H 2.893549 1.123996 2.180109 3.340741 2.420341 22 H 4.274363 2.170332 1.126156 3.963969 4.562811 23 H 3.392283 2.179964 1.124061 2.410899 3.310067 11 12 13 14 15 11 O 0.000000 12 O 2.233267 0.000000 13 O 2.233715 4.436609 0.000000 14 H 5.408787 6.109014 5.116232 0.000000 15 H 4.095535 5.587598 3.101962 2.517887 0.000000 16 H 5.413189 5.121655 6.111700 2.509345 4.311335 17 H 4.109341 3.109731 5.602027 4.309916 4.881192 18 H 3.342398 4.533111 2.931341 2.896656 2.506170 19 H 3.342390 2.932289 4.532704 3.895274 4.405967 20 H 4.396163 4.299189 5.349583 4.488723 4.210924 21 H 2.770736 2.689855 4.191787 4.937371 4.171839 22 H 4.380907 5.328287 4.296670 3.812965 2.589185 23 H 2.744958 4.155182 2.695184 4.313641 2.487982 16 17 18 19 20 16 H 0.000000 17 H 2.515165 0.000000 18 H 3.891749 4.407047 0.000000 19 H 2.899750 2.501037 2.693887 0.000000 20 H 3.807095 2.595881 5.080696 4.437802 0.000000 21 H 4.313416 2.488106 4.433496 3.660905 1.800389 22 H 4.498066 4.217340 4.439138 5.076365 2.261309 23 H 4.933366 4.165522 3.659135 4.414092 2.904878 21 22 23 21 H 0.000000 22 H 2.899904 0.000000 23 H 2.292024 1.800161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302526 0.714461 -0.659142 2 6 0 -1.360031 1.359769 0.141076 3 6 0 -2.312482 -0.682161 -0.666582 4 6 0 -1.381364 -1.349997 0.127752 5 6 0 0.295610 0.707930 -1.098313 6 6 0 0.288388 -0.701961 -1.101706 7 6 0 -0.973951 -0.766288 1.435528 8 6 0 -0.957312 0.755905 1.441367 9 6 0 1.432364 1.134379 -0.236171 10 6 0 1.417800 -1.144511 -0.240675 11 8 0 2.077584 -0.009480 0.273931 12 8 0 1.872701 -2.226134 0.095183 13 8 0 1.899701 2.210390 0.100676 14 1 0 -2.907182 1.279097 -1.383374 15 1 0 -1.192868 2.445167 0.045317 16 1 0 -2.924295 -1.230150 -1.397534 17 1 0 -1.228945 -2.435804 0.016058 18 1 0 -0.058884 1.353935 -1.905113 19 1 0 -0.072648 -1.339909 -1.911940 20 1 0 -1.707428 -1.130840 2.208481 21 1 0 0.031501 -1.163471 1.743227 22 1 0 -1.676904 1.130219 2.222586 23 1 0 0.058794 1.128389 1.745168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206057 0.8806852 0.6753932 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5742767400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.005070 -0.000227 0.006485 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504144699872E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9989 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 -0.000008859 -0.000102672 -0.000295859 2 6 -0.000214410 0.000551138 -0.000186631 3 6 -0.000144373 0.000110660 0.000055032 4 6 -0.000406465 0.000125344 0.000356405 5 6 0.000146355 -0.000190328 -0.000395250 6 6 -0.000112374 0.000179863 0.000227656 7 6 0.000295554 -0.000150846 -0.000407553 8 6 0.000361708 -0.000486678 0.000143055 9 6 -0.000135663 0.000641477 0.000099062 10 6 0.000023440 -0.000567119 -0.000150296 11 8 -0.000011272 -0.000046720 0.000329928 12 8 -0.000023481 -0.000045722 0.000167953 13 8 0.000043876 0.000039177 -0.000106368 14 1 0.000054884 -0.000036607 -0.000033170 15 1 -0.000083544 0.000170601 0.000103433 16 1 0.000022799 -0.000002256 0.000009317 17 1 0.000060113 -0.000118252 0.000054403 18 1 0.000070021 -0.000045383 0.000016209 19 1 0.000039968 -0.000017345 0.000006818 20 1 0.000009760 -0.000007054 -0.000006627 21 1 -0.000055179 -0.000000703 -0.000014424 22 1 0.000015980 0.000014702 0.000029473 23 1 0.000051163 -0.000015277 -0.000002566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641477 RMS 0.000202638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608685 RMS 0.000103586 Search for a saddle point. Step number 33 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06816 0.00108 0.00383 0.00772 0.00823 Eigenvalues --- 0.00930 0.01115 0.01268 0.01564 0.01938 Eigenvalues --- 0.02213 0.02600 0.02687 0.02917 0.03056 Eigenvalues --- 0.03203 0.03598 0.03652 0.03718 0.03768 Eigenvalues --- 0.03948 0.04002 0.04219 0.04518 0.05184 Eigenvalues --- 0.06394 0.06569 0.06609 0.06935 0.07699 Eigenvalues --- 0.08504 0.09726 0.09852 0.10272 0.11074 Eigenvalues --- 0.12023 0.13051 0.15169 0.15237 0.20189 Eigenvalues --- 0.24814 0.27279 0.28142 0.29328 0.30181 Eigenvalues --- 0.31495 0.32899 0.33100 0.33229 0.33375 Eigenvalues --- 0.33742 0.34398 0.34467 0.35422 0.35648 Eigenvalues --- 0.37579 0.39025 0.46048 0.49916 0.54471 Eigenvalues --- 0.71434 1.20171 1.21385 Eigenvectors required to have negative eigenvalues: R9 R4 R7 R12 D58 1 0.59219 0.56873 -0.14965 -0.13613 -0.13109 D33 D60 R2 R1 D5 1 -0.12313 0.12136 0.11882 -0.11864 0.11631 RFO step: Lambda0=3.511436043D-08 Lambda=-1.26707989D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238368 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63552 -0.00021 0.00000 -0.00104 -0.00103 2.63449 R2 2.63934 0.00017 0.00000 0.00037 0.00037 2.63971 R3 2.07778 -0.00005 0.00000 -0.00007 -0.00007 2.07771 R4 4.09776 0.00003 0.00000 0.00692 0.00693 4.10468 R5 2.81410 0.00061 0.00000 0.00177 0.00177 2.81587 R6 2.08316 0.00000 0.00000 -0.00028 -0.00028 2.08288 R7 2.63476 0.00014 0.00000 0.00046 0.00046 2.63522 R8 2.07775 0.00000 0.00000 -0.00006 -0.00006 2.07769 R9 4.10536 -0.00007 0.00000 -0.00601 -0.00601 4.09935 R10 2.81371 0.00051 0.00000 0.00211 0.00211 2.81582 R11 2.08272 0.00010 0.00000 0.00033 0.00033 2.08305 R12 2.66435 0.00032 0.00000 0.00051 0.00051 2.66486 R13 2.81395 -0.00043 0.00000 -0.00271 -0.00271 2.81124 R14 2.06484 -0.00007 0.00000 -0.00032 -0.00032 2.06452 R15 2.81106 0.00029 0.00000 0.00199 0.00199 2.81304 R16 2.06474 -0.00002 0.00000 -0.00005 -0.00005 2.06469 R17 2.87672 -0.00004 0.00000 -0.00059 -0.00058 2.87614 R18 2.12822 0.00001 0.00000 -0.00004 -0.00004 2.12818 R19 2.12404 0.00002 0.00000 -0.00003 -0.00003 2.12402 R20 2.12813 0.00002 0.00000 -0.00002 -0.00002 2.12811 R21 2.12417 0.00000 0.00000 -0.00007 -0.00007 2.12410 R22 2.66239 0.00041 0.00000 0.00206 0.00206 2.66444 R23 2.30645 0.00011 0.00000 0.00004 0.00004 2.30649 R24 2.66473 -0.00008 0.00000 -0.00144 -0.00144 2.66329 R25 2.30643 0.00012 0.00000 0.00007 0.00007 2.30650 A1 2.06072 0.00013 0.00000 0.00133 0.00133 2.06205 A2 2.10826 -0.00010 0.00000 -0.00080 -0.00081 2.10745 A3 2.10143 -0.00003 0.00000 -0.00030 -0.00030 2.10113 A4 1.61976 -0.00008 0.00000 -0.00287 -0.00287 1.61689 A5 2.08993 -0.00002 0.00000 -0.00035 -0.00036 2.08958 A6 2.10391 -0.00008 0.00000 -0.00206 -0.00206 2.10185 A7 1.74233 0.00002 0.00000 -0.00124 -0.00124 1.74108 A8 1.70172 0.00005 0.00000 0.00205 0.00205 1.70377 A9 2.01984 0.00011 0.00000 0.00318 0.00318 2.02303 A10 2.06142 -0.00002 0.00000 -0.00009 -0.00009 2.06133 A11 2.10121 0.00002 0.00000 0.00018 0.00018 2.10138 A12 2.10788 0.00000 0.00000 0.00006 0.00006 2.10794 A13 1.61880 -0.00004 0.00000 0.00006 0.00006 1.61886 A14 2.08903 -0.00006 0.00000 -0.00062 -0.00062 2.08842 A15 2.10194 0.00008 0.00000 0.00121 0.00121 2.10315 A16 1.74144 0.00005 0.00000 0.00159 0.00159 1.74303 A17 1.70140 0.00000 0.00000 0.00105 0.00105 1.70244 A18 2.02349 -0.00002 0.00000 -0.00161 -0.00161 2.02188 A19 1.87346 0.00006 0.00000 0.00174 0.00174 1.87520 A20 1.73742 -0.00003 0.00000 -0.00037 -0.00037 1.73705 A21 1.56739 -0.00004 0.00000 -0.00340 -0.00340 1.56399 A22 1.86678 0.00005 0.00000 0.00086 0.00086 1.86764 A23 2.19910 -0.00003 0.00000 -0.00037 -0.00037 2.19873 A24 2.10117 -0.00002 0.00000 0.00068 0.00068 2.10185 A25 1.87640 -0.00004 0.00000 -0.00117 -0.00117 1.87522 A26 1.73882 -0.00001 0.00000 0.00021 0.00021 1.73903 A27 1.56233 0.00001 0.00000 0.00165 0.00166 1.56398 A28 1.86734 0.00007 0.00000 -0.00037 -0.00037 1.86697 A29 2.19857 0.00000 0.00000 0.00038 0.00038 2.19895 A30 2.10181 -0.00004 0.00000 -0.00043 -0.00043 2.10138 A31 1.98052 0.00003 0.00000 0.00094 0.00094 1.98146 A32 1.87310 0.00000 0.00000 -0.00074 -0.00074 1.87235 A33 1.92483 -0.00002 0.00000 -0.00067 -0.00067 1.92415 A34 1.90515 -0.00004 0.00000 -0.00018 -0.00018 1.90498 A35 1.92039 0.00001 0.00000 0.00012 0.00012 1.92051 A36 1.85492 0.00002 0.00000 0.00050 0.00050 1.85542 A37 1.98141 -0.00004 0.00000 -0.00015 -0.00015 1.98126 A38 1.87354 0.00001 0.00000 -0.00026 -0.00026 1.87327 A39 1.92419 0.00003 0.00000 -0.00021 -0.00021 1.92398 A40 1.90502 0.00001 0.00000 0.00039 0.00039 1.90541 A41 1.92013 -0.00001 0.00000 0.00005 0.00005 1.92017 A42 1.85457 -0.00001 0.00000 0.00022 0.00022 1.85479 A43 1.90363 -0.00007 0.00000 -0.00042 -0.00042 1.90321 A44 2.35261 0.00000 0.00000 0.00142 0.00142 2.35403 A45 2.02694 0.00006 0.00000 -0.00099 -0.00100 2.02594 A46 1.90394 -0.00026 0.00000 -0.00079 -0.00079 1.90315 A47 2.35450 -0.00001 0.00000 -0.00141 -0.00141 2.35309 A48 2.02474 0.00028 0.00000 0.00221 0.00221 2.02695 A49 1.88294 0.00021 0.00000 0.00071 0.00071 1.88365 D1 1.19772 -0.00002 0.00000 -0.00214 -0.00213 1.19559 D2 -0.59984 0.00001 0.00000 0.00109 0.00109 -0.59875 D3 2.95019 -0.00003 0.00000 -0.00180 -0.00179 2.94840 D4 -1.77349 -0.00004 0.00000 -0.00360 -0.00359 -1.77708 D5 2.71213 -0.00001 0.00000 -0.00037 -0.00037 2.71176 D6 -0.02102 -0.00005 0.00000 -0.00326 -0.00326 -0.02427 D7 0.00175 -0.00001 0.00000 -0.00072 -0.00072 0.00103 D8 -2.97074 -0.00003 0.00000 -0.00164 -0.00165 -2.97238 D9 2.97365 0.00000 0.00000 0.00068 0.00068 2.97433 D10 0.00116 -0.00002 0.00000 -0.00024 -0.00024 0.00092 D11 -1.04062 0.00002 0.00000 0.00178 0.00178 -1.03884 D12 -2.98224 -0.00005 0.00000 0.00046 0.00046 -2.98177 D13 1.19218 -0.00002 0.00000 0.00047 0.00046 1.19265 D14 1.06840 -0.00002 0.00000 0.00056 0.00056 1.06896 D15 -0.87321 -0.00009 0.00000 -0.00076 -0.00076 -0.87397 D16 -2.98198 -0.00005 0.00000 -0.00076 -0.00076 -2.98274 D17 3.12531 0.00011 0.00000 0.00412 0.00412 3.12943 D18 1.18369 0.00004 0.00000 0.00281 0.00281 1.18650 D19 -0.92508 0.00008 0.00000 0.00281 0.00281 -0.92227 D20 0.56980 -0.00001 0.00000 -0.00023 -0.00023 0.56957 D21 -1.53711 -0.00001 0.00000 -0.00044 -0.00044 -1.53755 D22 2.73315 -0.00002 0.00000 -0.00044 -0.00044 2.73271 D23 -1.15783 0.00008 0.00000 0.00401 0.00400 -1.15383 D24 3.01843 0.00008 0.00000 0.00380 0.00380 3.02223 D25 1.00552 0.00007 0.00000 0.00379 0.00379 1.00931 D26 -2.96127 -0.00002 0.00000 0.00138 0.00139 -2.95989 D27 1.21500 -0.00001 0.00000 0.00118 0.00118 1.21617 D28 -0.79792 -0.00003 0.00000 0.00117 0.00117 -0.79675 D29 -1.19499 -0.00004 0.00000 -0.00282 -0.00282 -1.19780 D30 0.60081 -0.00002 0.00000 -0.00104 -0.00104 0.59977 D31 -2.94620 -0.00003 0.00000 -0.00427 -0.00427 -2.95047 D32 1.77683 -0.00002 0.00000 -0.00188 -0.00188 1.77495 D33 -2.71056 0.00001 0.00000 -0.00010 -0.00010 -2.71066 D34 0.02562 0.00000 0.00000 -0.00333 -0.00333 0.02229 D35 1.03217 -0.00006 0.00000 0.00142 0.00142 1.03358 D36 2.97585 0.00000 0.00000 0.00074 0.00074 2.97659 D37 -1.19877 -0.00005 0.00000 0.00063 0.00063 -1.19813 D38 -1.07557 0.00000 0.00000 0.00179 0.00178 -1.07379 D39 0.86811 0.00006 0.00000 0.00110 0.00110 0.86922 D40 2.97668 0.00002 0.00000 0.00100 0.00100 2.97768 D41 -3.13598 0.00001 0.00000 0.00281 0.00280 -3.13318 D42 -1.19230 0.00007 0.00000 0.00212 0.00212 -1.19018 D43 0.91627 0.00003 0.00000 0.00202 0.00202 0.91829 D44 -0.57928 0.00006 0.00000 0.00199 0.00199 -0.57728 D45 1.52695 0.00003 0.00000 0.00184 0.00184 1.52879 D46 -2.74281 0.00003 0.00000 0.00167 0.00167 -2.74114 D47 1.14646 0.00002 0.00000 0.00286 0.00286 1.14932 D48 -3.03050 -0.00001 0.00000 0.00271 0.00271 -3.02779 D49 -1.01708 0.00000 0.00000 0.00254 0.00254 -1.01454 D50 2.95012 0.00004 0.00000 0.00445 0.00445 2.95457 D51 -1.22684 0.00001 0.00000 0.00430 0.00430 -1.22254 D52 0.78659 0.00002 0.00000 0.00413 0.00413 0.79071 D53 0.00478 0.00000 0.00000 -0.00161 -0.00161 0.00318 D54 -1.84956 0.00000 0.00000 -0.00120 -0.00121 -1.85077 D55 1.79532 -0.00002 0.00000 -0.00018 -0.00018 1.79514 D56 1.85612 0.00002 0.00000 -0.00096 -0.00096 1.85516 D57 0.00178 0.00002 0.00000 -0.00056 -0.00056 0.00122 D58 -2.63653 -0.00001 0.00000 0.00047 0.00047 -2.63606 D59 -1.79034 0.00002 0.00000 0.00167 0.00167 -1.78867 D60 2.63850 0.00002 0.00000 0.00207 0.00207 2.64057 D61 0.00019 -0.00001 0.00000 0.00309 0.00309 0.00329 D62 1.93569 0.00005 0.00000 0.00192 0.00192 1.93761 D63 -1.20967 0.00007 0.00000 0.00290 0.00290 -1.20677 D64 -0.01119 -0.00003 0.00000 -0.00009 -0.00008 -0.01127 D65 3.12664 -0.00001 0.00000 0.00089 0.00089 3.12753 D66 -2.68193 -0.00002 0.00000 -0.00217 -0.00217 -2.68410 D67 0.45590 0.00000 0.00000 -0.00119 -0.00119 0.45470 D68 -1.94262 0.00002 0.00000 0.00235 0.00235 -1.94028 D69 1.20211 0.00001 0.00000 0.00222 0.00222 1.20433 D70 0.00817 -0.00001 0.00000 0.00104 0.00104 0.00921 D71 -3.13028 -0.00002 0.00000 0.00091 0.00091 -3.12937 D72 2.67999 0.00003 0.00000 0.00037 0.00037 2.68035 D73 -0.45846 0.00002 0.00000 0.00023 0.00023 -0.45823 D74 0.00643 -0.00001 0.00000 -0.00127 -0.00127 0.00516 D75 2.09552 -0.00002 0.00000 -0.00143 -0.00143 2.09409 D76 -2.15912 -0.00002 0.00000 -0.00092 -0.00092 -2.16004 D77 -2.08161 0.00000 0.00000 -0.00081 -0.00081 -2.08242 D78 0.00747 -0.00001 0.00000 -0.00097 -0.00097 0.00650 D79 2.03602 -0.00001 0.00000 -0.00045 -0.00046 2.03556 D80 2.17238 -0.00001 0.00000 -0.00138 -0.00138 2.17100 D81 -2.02172 -0.00001 0.00000 -0.00154 -0.00154 -2.02326 D82 0.00682 -0.00002 0.00000 -0.00102 -0.00102 0.00580 D83 0.01628 0.00002 0.00000 0.00075 0.00075 0.01703 D84 -3.12233 0.00001 0.00000 -0.00003 -0.00003 -3.12236 D85 -0.01518 -0.00001 0.00000 -0.00109 -0.00109 -0.01627 D86 3.12394 0.00000 0.00000 -0.00099 -0.00099 3.12295 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.009744 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-6.318681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480224 2.012971 0.504948 2 6 0 0.757125 1.346507 -0.687819 3 6 0 0.336145 1.251527 1.667144 4 6 0 0.478833 -0.132101 1.567904 5 6 0 -1.210019 0.427393 -0.747920 6 6 0 -1.352143 -0.343929 0.424034 7 6 0 1.453835 -0.705062 0.597649 8 6 0 1.607178 0.122790 -0.670257 9 6 0 -1.002947 -0.524065 -1.872613 10 6 0 -1.230858 -1.771971 0.021654 11 8 0 -1.007772 -1.840716 -1.368233 12 8 0 -1.283954 -2.839429 0.611104 13 8 0 -0.840767 -0.411498 -3.077084 14 1 0 0.222869 3.081906 0.504947 15 1 0 0.699163 1.878899 -1.651183 16 1 0 -0.036729 1.713705 2.592445 17 1 0 0.199304 -0.785259 2.410706 18 1 0 -1.654846 1.408803 -0.928228 19 1 0 -1.928680 -0.066078 1.309555 20 1 0 2.449166 -0.767201 1.120861 21 1 0 1.168180 -1.760280 0.336397 22 1 0 2.678286 0.456968 -0.766460 23 1 0 1.393130 -0.512258 -1.572660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394110 0.000000 3 C 1.396874 2.394179 0.000000 4 C 2.393995 2.711460 1.394501 0.000000 5 C 2.634513 2.172104 2.983681 2.920325 0.000000 6 C 2.986486 2.922808 2.634600 2.169282 1.410183 7 C 2.888636 2.519279 2.494252 1.490070 3.192042 8 C 2.494778 1.490094 2.890158 2.519424 2.834680 9 C 3.780099 2.828538 4.180403 3.766492 1.487645 10 C 4.181766 3.765678 3.782152 2.828976 2.330211 11 O 4.535841 3.706240 4.536694 3.708135 2.360088 12 O 5.164241 4.834797 4.525026 3.369349 3.539003 13 O 4.522613 3.369336 5.163184 4.836871 2.503016 14 H 1.099479 2.172494 2.171134 3.394884 3.266387 15 H 2.171362 1.102212 3.396568 3.801998 2.562758 16 H 2.171277 3.394874 1.099466 2.173128 3.766862 17 H 3.397193 3.802163 2.172580 1.102301 3.665192 18 H 2.641503 2.424723 3.274865 3.627347 1.092496 19 H 3.282173 3.632967 2.644501 2.422234 2.234545 20 H 3.461999 3.256085 2.972969 2.117879 4.278906 21 H 3.839156 3.296985 3.396196 2.154711 3.408444 22 H 2.978104 2.118567 3.469780 3.260959 3.888462 23 H 3.395090 2.154635 3.837249 3.292962 2.887824 6 7 8 9 10 6 C 0.000000 7 C 2.834444 0.000000 8 C 3.189496 1.521986 0.000000 9 C 2.330016 3.488657 2.945646 0.000000 10 C 1.488598 2.945784 3.481854 2.279794 0.000000 11 O 2.360336 3.348718 3.343724 1.409962 1.409355 12 O 2.503430 3.471482 4.333044 3.407157 1.220547 13 O 3.538912 4.342239 3.474293 1.220543 3.406646 14 H 3.771413 3.983090 3.471856 4.489815 5.089894 15 H 3.668154 3.507654 2.206949 2.953041 4.455583 16 H 3.265911 3.471517 3.984804 5.087036 4.492755 17 H 2.559028 2.206231 3.506992 4.456506 2.954070 18 H 2.234349 4.057170 3.515847 2.247847 3.346546 19 H 1.092585 3.515184 4.056799 3.345583 2.248492 20 H 3.887760 1.126186 2.170054 4.575706 3.969936 21 H 2.892362 1.123982 2.179914 3.334927 2.419624 22 H 4.278209 2.170342 1.126145 3.967049 4.568446 23 H 3.398771 2.179702 1.124026 2.414807 3.318739 11 12 13 14 15 11 O 0.000000 12 O 2.234162 0.000000 13 O 2.233993 4.437791 0.000000 14 H 5.408835 6.110973 5.115285 0.000000 15 H 4.102344 5.595830 3.106525 2.514553 0.000000 16 H 5.409603 5.119796 6.107907 2.509386 4.310128 17 H 4.105046 3.107770 5.597971 4.311315 4.883292 18 H 3.342408 4.533716 2.931519 2.894663 2.506993 19 H 3.341850 2.931719 4.532711 3.896968 4.410722 20 H 4.392999 4.300019 5.345365 4.489029 4.212907 21 H 2.765321 2.693137 4.184128 4.936475 4.173018 22 H 4.385032 5.335097 4.298483 3.812591 2.592596 23 H 2.751531 4.165492 2.695132 4.313233 2.491062 16 17 18 19 20 16 H 0.000000 17 H 2.516656 0.000000 18 H 3.886696 4.404573 0.000000 19 H 2.897052 2.501613 2.694056 0.000000 20 H 3.807903 2.593435 5.077074 4.437647 0.000000 21 H 4.313946 2.488402 4.428526 3.661679 1.800698 22 H 4.498104 4.216973 4.439392 5.080113 2.261209 23 H 4.934319 4.167368 3.660045 4.420482 2.904352 21 22 23 21 H 0.000000 22 H 2.900500 0.000000 23 H 2.291868 1.800274 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305218 0.703001 -0.661375 2 6 0 -1.369204 1.356526 0.138828 3 6 0 -2.306646 -0.693860 -0.666908 4 6 0 -1.372173 -1.354916 0.129583 5 6 0 0.292648 0.705815 -1.099259 6 6 0 0.292011 -0.704367 -1.100482 7 6 0 -0.969144 -0.765011 1.437211 8 6 0 -0.963671 0.756959 1.441304 9 6 0 1.425670 1.139704 -0.238394 10 6 0 1.424548 -1.140089 -0.238258 11 8 0 2.076854 -0.000858 0.274508 12 8 0 1.884159 -2.219675 0.097880 13 8 0 1.887854 2.218115 0.097971 14 1 0 -2.913060 1.262640 -1.386761 15 1 0 -1.209978 2.442520 0.038150 16 1 0 -2.914859 -1.246723 -1.397145 17 1 0 -1.214843 -2.440747 0.023352 18 1 0 -0.066704 1.348492 -1.906340 19 1 0 -0.065239 -1.345561 -1.909793 20 1 0 -1.700453 -1.133849 2.210154 21 1 0 0.039116 -1.154575 1.745413 22 1 0 -1.687139 1.127295 2.220821 23 1 0 0.049295 1.137271 1.745763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197855 0.8808641 0.6754358 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5475841489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001018 0.000156 -0.002315 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504181984382E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9989 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 -0.000004202 0.000043169 0.000194009 2 6 0.000186294 -0.000234129 0.000054020 3 6 0.000075096 -0.000167179 -0.000060054 4 6 0.000181727 0.000086503 -0.000061479 5 6 -0.000146863 0.000035441 0.000255485 6 6 0.000035761 -0.000086153 -0.000207520 7 6 -0.000127510 0.000086701 0.000177732 8 6 -0.000206356 0.000240213 -0.000085714 9 6 0.000080009 -0.000297811 -0.000136618 10 6 -0.000010994 0.000249131 0.000144479 11 8 -0.000004589 0.000016152 -0.000134508 12 8 0.000011881 0.000017343 -0.000057896 13 8 -0.000002024 -0.000002995 0.000032065 14 1 -0.000031563 0.000022520 0.000018068 15 1 0.000013180 -0.000115773 -0.000070207 16 1 0.000001061 0.000000106 -0.000004281 17 1 0.000005225 0.000045686 -0.000029851 18 1 -0.000009624 0.000042636 -0.000007916 19 1 -0.000003356 0.000009367 -0.000008733 20 1 -0.000000786 -0.000040855 -0.000009982 21 1 -0.000030509 0.000015578 -0.000013303 22 1 -0.000017259 0.000022960 0.000029342 23 1 0.000005401 0.000011392 -0.000017141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297811 RMS 0.000105439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338944 RMS 0.000054247 Search for a saddle point. Step number 34 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06717 -0.00136 0.00386 0.00626 0.00798 Eigenvalues --- 0.00914 0.01100 0.01254 0.01551 0.01938 Eigenvalues --- 0.02232 0.02600 0.02687 0.02940 0.03062 Eigenvalues --- 0.03275 0.03600 0.03653 0.03716 0.03770 Eigenvalues --- 0.03979 0.04109 0.04321 0.04519 0.05273 Eigenvalues --- 0.06440 0.06579 0.06619 0.06956 0.07695 Eigenvalues --- 0.08502 0.09730 0.09852 0.10359 0.11256 Eigenvalues --- 0.12086 0.13054 0.15201 0.15243 0.20197 Eigenvalues --- 0.24910 0.27309 0.28230 0.29553 0.30393 Eigenvalues --- 0.31729 0.32915 0.33100 0.33236 0.33459 Eigenvalues --- 0.33863 0.34410 0.34666 0.35446 0.35715 Eigenvalues --- 0.37592 0.39121 0.46098 0.50425 0.54644 Eigenvalues --- 0.71556 1.20172 1.21404 Eigenvectors required to have negative eigenvalues: R4 R9 R7 R12 D58 1 0.58439 0.57710 -0.14797 -0.13357 -0.12873 D60 D33 R1 R2 D5 1 0.12493 -0.12330 -0.12123 0.12009 0.11537 RFO step: Lambda0=1.145257603D-07 Lambda=-1.36713376D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08711454 RMS(Int)= 0.00293546 Iteration 2 RMS(Cart)= 0.00387846 RMS(Int)= 0.00070133 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00070131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 0.00014 0.00000 0.00109 0.00120 2.63569 R2 2.63971 -0.00008 0.00000 -0.00271 -0.00250 2.63721 R3 2.07771 0.00003 0.00000 0.00028 0.00028 2.07800 R4 4.10468 0.00001 0.00000 0.05263 0.05258 4.15726 R5 2.81587 -0.00034 0.00000 -0.02616 -0.02592 2.78995 R6 2.08288 0.00000 0.00000 -0.00120 -0.00120 2.08168 R7 2.63522 -0.00017 0.00000 0.00161 0.00170 2.63692 R8 2.07769 0.00000 0.00000 0.00036 0.00036 2.07805 R9 4.09935 0.00006 0.00000 -0.06527 -0.06557 4.03378 R10 2.81582 -0.00023 0.00000 -0.00599 -0.00593 2.80990 R11 2.08305 -0.00005 0.00000 0.00179 0.00179 2.08483 R12 2.66486 -0.00018 0.00000 -0.00399 -0.00461 2.66024 R13 2.81124 0.00025 0.00000 0.01687 0.01691 2.82815 R14 2.06452 0.00004 0.00000 -0.00008 -0.00008 2.06444 R15 2.81304 -0.00016 0.00000 -0.00675 -0.00682 2.80622 R16 2.06469 0.00000 0.00000 0.00316 0.00316 2.06784 R17 2.87614 0.00002 0.00000 0.00318 0.00353 2.87967 R18 2.12818 0.00000 0.00000 -0.00107 -0.00107 2.12711 R19 2.12402 0.00000 0.00000 0.00087 0.00087 2.12489 R20 2.12811 -0.00001 0.00000 0.00108 0.00108 2.12918 R21 2.12410 0.00001 0.00000 0.00040 0.00040 2.12450 R22 2.66444 -0.00014 0.00000 -0.00753 -0.00744 2.65700 R23 2.30649 -0.00003 0.00000 -0.00039 -0.00039 2.30610 R24 2.66329 0.00007 0.00000 0.00689 0.00691 2.67020 R25 2.30650 -0.00004 0.00000 -0.00053 -0.00053 2.30597 A1 2.06205 -0.00007 0.00000 -0.00584 -0.00640 2.05565 A2 2.10745 0.00005 0.00000 0.00622 0.00636 2.11381 A3 2.10113 0.00001 0.00000 0.00362 0.00368 2.10481 A4 1.61689 0.00005 0.00000 0.00997 0.00979 1.62668 A5 2.08958 0.00000 0.00000 -0.00132 -0.00174 2.08784 A6 2.10185 0.00006 0.00000 0.00428 0.00432 2.10617 A7 1.74108 -0.00003 0.00000 -0.01620 -0.01710 1.72398 A8 1.70377 -0.00003 0.00000 -0.01441 -0.01360 1.69016 A9 2.02303 -0.00006 0.00000 0.00492 0.00518 2.02821 A10 2.06133 0.00003 0.00000 0.00253 0.00200 2.06333 A11 2.10138 -0.00002 0.00000 -0.00003 0.00018 2.10156 A12 2.10794 -0.00001 0.00000 -0.00317 -0.00291 2.10502 A13 1.61886 0.00005 0.00000 -0.00453 -0.00464 1.61422 A14 2.08842 0.00003 0.00000 0.01096 0.01046 2.09888 A15 2.10315 -0.00003 0.00000 -0.00941 -0.00957 2.09358 A16 1.74303 -0.00007 0.00000 0.00089 -0.00025 1.74278 A17 1.70244 0.00001 0.00000 0.03656 0.03762 1.74006 A18 2.02188 0.00001 0.00000 -0.01431 -0.01403 2.00786 A19 1.87520 -0.00003 0.00000 0.00350 0.00046 1.87566 A20 1.73705 -0.00001 0.00000 0.04508 0.04625 1.78330 A21 1.56399 0.00002 0.00000 -0.05081 -0.04970 1.51429 A22 1.86764 -0.00001 0.00000 0.00008 -0.00017 1.86747 A23 2.19873 0.00001 0.00000 -0.00039 -0.00032 2.19841 A24 2.10185 0.00001 0.00000 0.00570 0.00596 2.10781 A25 1.87522 0.00002 0.00000 -0.00360 -0.00658 1.86864 A26 1.73903 -0.00002 0.00000 -0.01695 -0.01559 1.72344 A27 1.56398 0.00000 0.00000 0.05154 0.05268 1.61666 A28 1.86697 0.00000 0.00000 -0.00239 -0.00268 1.86429 A29 2.19895 -0.00001 0.00000 -0.00669 -0.00660 2.19235 A30 2.10138 0.00000 0.00000 -0.00987 -0.01021 2.09116 A31 1.98146 -0.00001 0.00000 0.00196 -0.00013 1.98133 A32 1.87235 0.00001 0.00000 0.00739 0.00796 1.88031 A33 1.92415 0.00000 0.00000 0.00074 0.00140 1.92556 A34 1.90498 0.00001 0.00000 0.00509 0.00599 1.91096 A35 1.92051 -0.00001 0.00000 -0.00883 -0.00852 1.91199 A36 1.85542 0.00000 0.00000 -0.00641 -0.00671 1.84871 A37 1.98126 0.00002 0.00000 -0.00148 -0.00353 1.97773 A38 1.87327 0.00000 0.00000 -0.00082 -0.00024 1.87303 A39 1.92398 -0.00003 0.00000 -0.00005 0.00061 1.92459 A40 1.90541 -0.00001 0.00000 -0.00518 -0.00439 1.90102 A41 1.92017 0.00001 0.00000 0.00238 0.00280 1.92297 A42 1.85479 0.00001 0.00000 0.00546 0.00515 1.85994 A43 1.90321 -0.00002 0.00000 -0.00074 -0.00092 1.90229 A44 2.35403 0.00001 0.00000 -0.00387 -0.00378 2.35025 A45 2.02594 0.00001 0.00000 0.00462 0.00470 2.03064 A46 1.90315 0.00010 0.00000 0.00707 0.00667 1.90981 A47 2.35309 0.00000 0.00000 0.00081 0.00097 2.35406 A48 2.02695 -0.00010 0.00000 -0.00791 -0.00772 2.01922 A49 1.88365 -0.00007 0.00000 -0.00435 -0.00459 1.87907 D1 1.19559 0.00000 0.00000 -0.01552 -0.01668 1.17891 D2 -0.59875 0.00001 0.00000 -0.00235 -0.00227 -0.60102 D3 2.94840 0.00001 0.00000 -0.02568 -0.02598 2.92242 D4 -1.77708 0.00001 0.00000 -0.04252 -0.04336 -1.82045 D5 2.71176 0.00001 0.00000 -0.02935 -0.02895 2.68281 D6 -0.02427 0.00002 0.00000 -0.05268 -0.05266 -0.07694 D7 0.00103 -0.00001 0.00000 -0.03255 -0.03260 -0.03158 D8 -2.97238 0.00001 0.00000 -0.02780 -0.02750 -2.99989 D9 2.97433 -0.00001 0.00000 -0.00539 -0.00579 2.96855 D10 0.00092 0.00000 0.00000 -0.00064 -0.00069 0.00023 D11 -1.03884 0.00002 0.00000 0.10075 0.10042 -0.93842 D12 -2.98177 0.00004 0.00000 0.08145 0.08123 -2.90055 D13 1.19265 0.00003 0.00000 0.08121 0.08171 1.27436 D14 1.06896 0.00003 0.00000 0.09914 0.09812 1.16708 D15 -0.87397 0.00005 0.00000 0.07984 0.07892 -0.79505 D16 -2.98274 0.00003 0.00000 0.07960 0.07941 -2.90332 D17 3.12943 -0.00005 0.00000 0.09650 0.09613 -3.05762 D18 1.18650 -0.00003 0.00000 0.07720 0.07693 1.26343 D19 -0.92227 -0.00004 0.00000 0.07696 0.07742 -0.84484 D20 0.56957 0.00000 0.00000 0.08112 0.08111 0.65069 D21 -1.53755 0.00001 0.00000 0.08911 0.08896 -1.44859 D22 2.73271 0.00001 0.00000 0.08312 0.08266 2.81537 D23 -1.15383 -0.00004 0.00000 0.07948 0.08031 -1.07352 D24 3.02223 -0.00003 0.00000 0.08747 0.08816 3.11039 D25 1.00931 -0.00003 0.00000 0.08148 0.08186 1.09117 D26 -2.95989 0.00002 0.00000 0.10337 0.10369 -2.85619 D27 1.21617 0.00003 0.00000 0.11136 0.11154 1.32771 D28 -0.79675 0.00004 0.00000 0.10537 0.10524 -0.69151 D29 -1.19780 0.00004 0.00000 -0.01381 -0.01255 -1.21035 D30 0.59977 0.00000 0.00000 -0.01349 -0.01375 0.58602 D31 -2.95047 0.00001 0.00000 -0.05239 -0.05214 -3.00260 D32 1.77495 0.00003 0.00000 -0.01826 -0.01734 1.75761 D33 -2.71066 -0.00001 0.00000 -0.01794 -0.01855 -2.72921 D34 0.02229 0.00000 0.00000 -0.05685 -0.05694 -0.03465 D35 1.03358 0.00002 0.00000 0.10238 0.10265 1.13623 D36 2.97659 0.00002 0.00000 0.09184 0.09166 3.06824 D37 -1.19813 0.00002 0.00000 0.09019 0.08992 -1.10822 D38 -1.07379 0.00000 0.00000 0.09203 0.09301 -0.98077 D39 0.86922 0.00000 0.00000 0.08149 0.08202 0.95124 D40 2.97768 0.00000 0.00000 0.07983 0.08028 3.05796 D41 -3.13318 0.00000 0.00000 0.09697 0.09738 -3.03580 D42 -1.19018 0.00000 0.00000 0.08643 0.08638 -1.10379 D43 0.91829 0.00000 0.00000 0.08477 0.08464 1.00293 D44 -0.57728 -0.00001 0.00000 0.09048 0.09038 -0.48690 D45 1.52879 0.00000 0.00000 0.10320 0.10340 1.63219 D46 -2.74114 0.00000 0.00000 0.10009 0.10060 -2.64054 D47 1.14932 0.00001 0.00000 0.08858 0.08751 1.23683 D48 -3.02779 0.00003 0.00000 0.10129 0.10052 -2.92727 D49 -1.01454 0.00003 0.00000 0.09819 0.09773 -0.91681 D50 2.95457 -0.00001 0.00000 0.12688 0.12632 3.08089 D51 -1.22254 0.00000 0.00000 0.13959 0.13933 -1.08321 D52 0.79071 0.00000 0.00000 0.13649 0.13653 0.92725 D53 0.00318 0.00000 0.00000 -0.11917 -0.11888 -0.11571 D54 -1.85077 0.00001 0.00000 -0.09763 -0.09766 -1.94842 D55 1.79514 0.00001 0.00000 -0.05692 -0.05743 1.73770 D56 1.85516 -0.00002 0.00000 -0.06698 -0.06652 1.78864 D57 0.00122 -0.00001 0.00000 -0.04545 -0.04530 -0.04408 D58 -2.63606 -0.00001 0.00000 -0.00473 -0.00507 -2.64113 D59 -1.78867 0.00000 0.00000 -0.05438 -0.05359 -1.84226 D60 2.64057 0.00001 0.00000 -0.03284 -0.03237 2.60820 D61 0.00329 0.00001 0.00000 0.00787 0.00786 0.01115 D62 1.93761 -0.00002 0.00000 0.04787 0.04590 1.98351 D63 -1.20677 -0.00002 0.00000 0.05387 0.05217 -1.15460 D64 -0.01127 0.00002 0.00000 0.02620 0.02655 0.01528 D65 3.12753 0.00002 0.00000 0.03220 0.03282 -3.12283 D66 -2.68410 0.00000 0.00000 0.01642 0.01648 -2.66762 D67 0.45470 0.00000 0.00000 0.02242 0.02275 0.47745 D68 -1.94028 -0.00001 0.00000 0.06195 0.06422 -1.87605 D69 1.20433 -0.00001 0.00000 0.07461 0.07641 1.28074 D70 0.00921 0.00000 0.00000 0.05059 0.05023 0.05945 D71 -3.12937 0.00001 0.00000 0.06326 0.06243 -3.06694 D72 2.68035 0.00000 0.00000 0.01355 0.01388 2.69423 D73 -0.45823 0.00000 0.00000 0.02622 0.02607 -0.43215 D74 0.00516 -0.00001 0.00000 -0.11462 -0.11457 -0.10941 D75 2.09409 -0.00002 0.00000 -0.12024 -0.12020 1.97389 D76 -2.16004 0.00000 0.00000 -0.11531 -0.11494 -2.27498 D77 -2.08242 -0.00002 0.00000 -0.12882 -0.12884 -2.21126 D78 0.00650 -0.00002 0.00000 -0.13444 -0.13447 -0.12796 D79 2.03556 -0.00001 0.00000 -0.12950 -0.12921 1.90635 D80 2.17100 -0.00002 0.00000 -0.11903 -0.11937 2.05164 D81 -2.02326 -0.00002 0.00000 -0.12465 -0.12499 -2.14825 D82 0.00580 -0.00001 0.00000 -0.11971 -0.11973 -0.11393 D83 0.01703 -0.00002 0.00000 0.00553 0.00483 0.02186 D84 -3.12236 -0.00002 0.00000 0.00081 -0.00013 -3.12249 D85 -0.01627 0.00001 0.00000 -0.03407 -0.03344 -0.04971 D86 3.12295 0.00000 0.00000 -0.04407 -0.04302 3.07993 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.347986 0.001800 NO RMS Displacement 0.087136 0.001200 NO Predicted change in Energy=-4.277705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468601 2.028405 0.535203 2 6 0 0.765760 1.401163 -0.674583 3 6 0 0.341337 1.225968 1.669864 4 6 0 0.480143 -0.154477 1.520714 5 6 0 -1.183656 0.385976 -0.768729 6 6 0 -1.353448 -0.315727 0.439790 7 6 0 1.420504 -0.708140 0.510689 8 6 0 1.639991 0.211493 -0.684398 9 6 0 -0.956519 -0.634920 -1.839227 10 6 0 -1.293957 -1.762124 0.108753 11 8 0 -1.013068 -1.918095 -1.267245 12 8 0 -1.442372 -2.796455 0.738974 13 8 0 -0.741101 -0.585952 -3.039399 14 1 0 0.208613 3.096196 0.572794 15 1 0 0.675762 1.946618 -1.627397 16 1 0 -0.021266 1.653266 2.616001 17 1 0 0.256303 -0.825290 2.367506 18 1 0 -1.610840 1.362285 -1.009127 19 1 0 -1.945928 0.022691 1.295263 20 1 0 2.403845 -0.896887 1.024917 21 1 0 1.062155 -1.711873 0.152250 22 1 0 2.705339 0.578074 -0.672495 23 1 0 1.508525 -0.360574 -1.643231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394747 0.000000 3 C 1.395549 2.388987 0.000000 4 C 2.395065 2.705720 1.395399 0.000000 5 C 2.669787 2.199929 2.996319 2.881296 0.000000 6 C 2.970508 2.946282 2.600423 2.134585 1.407741 7 C 2.897482 2.506535 2.499812 1.486934 3.100911 8 C 2.482086 1.476377 2.873710 2.518273 2.830290 9 C 3.842159 2.910030 4.178643 3.685651 1.496592 10 C 4.201974 3.855183 3.746992 2.779496 2.323032 11 O 4.584652 3.812211 4.510671 3.621153 2.363549 12 O 5.193517 4.949140 4.497562 3.359648 3.531002 13 O 4.590863 3.436802 5.160609 4.740489 2.509271 14 H 1.099629 2.177040 2.172311 3.396933 3.329172 15 H 2.174039 1.101579 3.391623 3.789917 2.574946 16 H 2.170350 3.392773 1.099655 2.172326 3.796521 17 H 3.397938 3.804070 2.168316 1.103246 3.657406 18 H 2.674462 2.400346 3.317616 3.615643 1.092454 19 H 3.229633 3.624049 2.611472 2.442957 2.230045 20 H 3.541515 3.294337 3.029258 2.120758 4.211065 21 H 3.806394 3.234578 3.384322 2.153349 3.208245 22 H 2.926601 2.106999 3.390415 3.209095 3.894925 23 H 3.396210 2.143291 3.854354 3.333256 2.927445 6 7 8 9 10 6 C 0.000000 7 C 2.802468 0.000000 8 C 3.240747 1.523854 0.000000 9 C 2.335242 3.343307 2.965116 0.000000 10 C 1.484989 2.939513 3.623853 2.275759 0.000000 11 O 2.365885 3.247663 3.451606 1.406022 1.413010 12 O 2.500287 3.550949 4.535935 3.399324 1.220265 13 O 3.542986 4.158195 3.442608 1.220335 3.405862 14 H 3.754856 3.993183 3.457006 4.593104 5.106499 15 H 3.675480 3.489096 2.197645 3.061626 4.544093 16 H 3.222970 3.476677 3.966248 5.095052 4.423904 17 H 2.562624 2.194735 3.507654 4.382212 2.895329 18 H 2.231890 3.973103 3.463766 2.259652 3.333467 19 H 1.094255 3.533064 4.100430 3.352075 2.240187 20 H 3.846735 1.125618 2.175715 4.423120 3.906626 21 H 2.804824 1.124443 2.175595 3.033290 2.357049 22 H 4.302302 2.169117 1.126715 4.030114 4.699068 23 H 3.540040 2.183557 1.124236 2.487996 3.589944 11 12 13 14 15 11 O 0.000000 12 O 2.231756 0.000000 13 O 2.233629 4.433306 0.000000 14 H 5.479176 6.121823 5.244818 0.000000 15 H 4.232950 5.708148 3.227253 2.525985 0.000000 16 H 5.368230 5.034163 6.125015 2.511889 4.310258 17 H 4.002117 3.069708 5.503337 4.312925 4.880438 18 H 3.344376 4.514350 2.945179 2.969736 2.439724 19 H 3.347137 2.917296 4.539973 3.822361 4.372264 20 H 4.239359 4.299245 5.148400 4.579102 4.255181 21 H 2.522705 2.791634 3.834847 4.901318 4.086685 22 H 4.517868 5.530208 4.339947 3.758367 2.627534 23 H 2.987586 4.507351 2.657235 4.306948 2.452933 16 17 18 19 20 16 H 0.000000 17 H 2.506399 0.000000 18 H 3.969001 4.435466 0.000000 19 H 2.847358 2.592026 2.686449 0.000000 20 H 3.862123 2.533694 5.035761 4.454126 0.000000 21 H 4.309064 2.518489 4.236053 3.655647 1.796074 22 H 4.405067 4.148351 4.399740 5.080827 2.268836 23 H 4.953471 4.227297 3.619499 4.551362 2.865004 21 22 23 21 H 0.000000 22 H 2.936684 0.000000 23 H 2.291072 1.804370 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380776 0.431047 -0.735364 2 6 0 -1.540925 1.274625 -0.008488 3 6 0 -2.223370 -0.945438 -0.567821 4 6 0 -1.213787 -1.395277 0.283956 5 6 0 0.252138 0.649990 -1.119544 6 6 0 0.324902 -0.754118 -1.049388 7 6 0 -0.847376 -0.609577 1.492009 8 6 0 -1.111990 0.884318 1.349218 9 6 0 1.356493 1.188567 -0.265074 10 6 0 1.503808 -1.081700 -0.207923 11 8 0 2.078359 0.112872 0.281450 12 8 0 2.064362 -2.113322 0.124613 13 8 0 1.736763 2.307070 0.040808 14 1 0 -3.048859 0.827372 -1.513680 15 1 0 -1.477181 2.347701 -0.249153 16 1 0 -2.766546 -1.650502 -1.213641 17 1 0 -0.976953 -2.471483 0.337290 18 1 0 -0.140318 1.230955 -1.957347 19 1 0 0.005441 -1.448622 -1.832332 20 1 0 -1.441317 -1.015104 2.357917 21 1 0 0.233274 -0.776932 1.753847 22 1 0 -1.936045 1.178855 2.058915 23 1 0 -0.202061 1.470169 1.653710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287138 0.8756250 0.6715819 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5303556539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998645 0.037033 -0.000512 -0.036545 Ang= 5.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493186816242E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 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 0.000740977 0.000325011 -0.000608338 2 6 -0.007860993 0.006254725 -0.000563108 3 6 0.000146234 0.001880358 0.000883432 4 6 -0.000490086 -0.000533556 0.003488659 5 6 0.002662572 0.001213619 -0.006408769 6 6 -0.002590644 -0.000495337 0.001084181 7 6 0.002840395 -0.001168794 -0.002939833 8 6 0.005255025 -0.007823904 0.000779675 9 6 0.000343818 0.006846452 0.004101236 10 6 0.000050684 -0.005957594 -0.001450004 11 8 -0.001615745 0.000321640 0.002588167 12 8 0.000525932 -0.000182210 0.000751284 13 8 -0.000155831 0.000080346 -0.000393998 14 1 -0.000686636 -0.000587026 -0.000362099 15 1 0.000565180 0.001072660 -0.000052799 16 1 0.000271509 0.000020362 0.000124362 17 1 -0.002018615 -0.000196216 -0.000447446 18 1 -0.000353545 -0.000787304 -0.000773243 19 1 0.000972691 0.000161316 0.000202471 20 1 0.000337788 0.000836569 -0.000203032 21 1 0.000645742 -0.000434280 0.000476300 22 1 0.000412251 -0.000272115 -0.000580492 23 1 0.000001295 -0.000574721 0.000303394 ------------------------------------------------------------------- Cartesian Forces: Max 0.007860993 RMS 0.002432643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009673176 RMS 0.001237356 Search for a saddle point. Step number 35 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 13 14 18 21 24 25 28 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06803 0.00131 0.00385 0.00455 0.00809 Eigenvalues --- 0.00992 0.01103 0.01250 0.01583 0.01933 Eigenvalues --- 0.02331 0.02598 0.02692 0.02945 0.03074 Eigenvalues --- 0.03371 0.03600 0.03664 0.03719 0.03786 Eigenvalues --- 0.03992 0.04120 0.04363 0.04515 0.05239 Eigenvalues --- 0.06464 0.06585 0.06617 0.06961 0.07701 Eigenvalues --- 0.08548 0.09764 0.09860 0.10381 0.11400 Eigenvalues --- 0.12113 0.13147 0.15193 0.15266 0.20296 Eigenvalues --- 0.25104 0.27344 0.28322 0.29680 0.30592 Eigenvalues --- 0.31925 0.32926 0.33102 0.33242 0.33551 Eigenvalues --- 0.33911 0.34435 0.34875 0.35474 0.35791 Eigenvalues --- 0.37606 0.39275 0.46566 0.50570 0.54712 Eigenvalues --- 0.71642 1.20176 1.21415 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R12 1 0.58607 0.57509 -0.14599 -0.13463 -0.13417 R1 D60 R2 D33 D30 1 -0.12178 0.12150 0.12014 -0.11991 -0.11306 RFO step: Lambda0=9.626899435D-06 Lambda=-1.75253844D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04682103 RMS(Int)= 0.00085039 Iteration 2 RMS(Cart)= 0.00110905 RMS(Int)= 0.00021539 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00021539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63569 -0.00025 0.00000 0.00430 0.00427 2.63996 R2 2.63721 0.00106 0.00000 0.00140 0.00139 2.63859 R3 2.07800 -0.00042 0.00000 -0.00057 -0.00057 2.07742 R4 4.15726 -0.00113 0.00000 -0.06396 -0.06398 4.09328 R5 2.78995 0.00967 0.00000 0.02833 0.02850 2.81845 R6 2.08168 0.00053 0.00000 0.00082 0.00082 2.08250 R7 2.63692 0.00220 0.00000 -0.00160 -0.00157 2.63535 R8 2.07805 0.00003 0.00000 -0.00013 -0.00013 2.07791 R9 4.03378 0.00102 0.00000 0.07194 0.07183 4.10562 R10 2.80990 0.00461 0.00000 0.00543 0.00543 2.81533 R11 2.08483 0.00019 0.00000 -0.00170 -0.00170 2.08313 R12 2.66024 0.00411 0.00000 0.00678 0.00660 2.66684 R13 2.82815 -0.00677 0.00000 -0.01509 -0.01508 2.81307 R14 2.06444 -0.00040 0.00000 0.00059 0.00059 2.06503 R15 2.80622 0.00319 0.00000 0.00506 0.00506 2.81128 R16 2.06784 -0.00032 0.00000 -0.00369 -0.00369 2.06415 R17 2.87967 -0.00080 0.00000 -0.00428 -0.00406 2.87560 R18 2.12711 0.00006 0.00000 0.00059 0.00059 2.12770 R19 2.12489 0.00003 0.00000 -0.00042 -0.00042 2.12447 R20 2.12918 0.00030 0.00000 -0.00084 -0.00084 2.12835 R21 2.12450 0.00003 0.00000 -0.00117 -0.00117 2.12333 R22 2.65700 0.00274 0.00000 0.00662 0.00660 2.66360 R23 2.30610 0.00036 0.00000 0.00044 0.00044 2.30654 R24 2.67020 -0.00172 0.00000 -0.00597 -0.00600 2.66421 R25 2.30597 0.00048 0.00000 0.00039 0.00039 2.30635 A1 2.05565 0.00070 0.00000 0.00491 0.00481 2.06046 A2 2.11381 -0.00062 0.00000 -0.00560 -0.00568 2.10813 A3 2.10481 -0.00012 0.00000 -0.00247 -0.00258 2.10223 A4 1.62668 -0.00026 0.00000 -0.00036 -0.00031 1.62637 A5 2.08784 -0.00056 0.00000 -0.00635 -0.00653 2.08131 A6 2.10617 -0.00009 0.00000 -0.00163 -0.00176 2.10440 A7 1.72398 0.00068 0.00000 0.02038 0.02015 1.74413 A8 1.69016 -0.00009 0.00000 0.00943 0.00964 1.69980 A9 2.02821 0.00053 0.00000 -0.00279 -0.00295 2.02526 A10 2.06333 0.00005 0.00000 -0.00066 -0.00062 2.06271 A11 2.10156 -0.00006 0.00000 -0.00074 -0.00078 2.10078 A12 2.10502 -0.00001 0.00000 0.00141 0.00139 2.10641 A13 1.61422 -0.00077 0.00000 -0.00408 -0.00405 1.61017 A14 2.09888 -0.00003 0.00000 -0.00338 -0.00360 2.09528 A15 2.09358 0.00020 0.00000 0.00898 0.00855 2.10214 A16 1.74278 0.00101 0.00000 -0.00313 -0.00350 1.73928 A17 1.74006 -0.00049 0.00000 -0.03216 -0.03179 1.70827 A18 2.00786 -0.00006 0.00000 0.01103 0.01090 2.01875 A19 1.87566 0.00020 0.00000 0.00676 0.00583 1.88149 A20 1.78330 -0.00006 0.00000 -0.02816 -0.02782 1.75548 A21 1.51429 0.00001 0.00000 0.03647 0.03672 1.55101 A22 1.86747 -0.00023 0.00000 -0.00199 -0.00199 1.86549 A23 2.19841 0.00051 0.00000 0.00206 0.00173 2.20014 A24 2.10781 -0.00036 0.00000 -0.01015 -0.01003 2.09777 A25 1.86864 -0.00026 0.00000 0.00026 -0.00060 1.86805 A26 1.72344 0.00003 0.00000 0.00530 0.00579 1.72923 A27 1.61666 -0.00020 0.00000 -0.04326 -0.04290 1.57376 A28 1.86429 0.00053 0.00000 0.00407 0.00382 1.86811 A29 2.19235 -0.00029 0.00000 0.00701 0.00668 2.19903 A30 2.09116 0.00000 0.00000 0.01222 0.01183 2.10300 A31 1.98133 0.00034 0.00000 0.00164 0.00122 1.98255 A32 1.88031 0.00007 0.00000 -0.00350 -0.00338 1.87694 A33 1.92556 -0.00010 0.00000 -0.00366 -0.00354 1.92201 A34 1.91096 -0.00026 0.00000 -0.00497 -0.00478 1.90618 A35 1.91199 -0.00010 0.00000 0.00629 0.00635 1.91834 A36 1.84871 0.00003 0.00000 0.00415 0.00409 1.85280 A37 1.97773 -0.00078 0.00000 0.00208 0.00182 1.97954 A38 1.87303 0.00024 0.00000 -0.00364 -0.00357 1.86946 A39 1.92459 0.00075 0.00000 0.00093 0.00102 1.92561 A40 1.90102 0.00025 0.00000 0.00338 0.00352 1.90454 A41 1.92297 -0.00015 0.00000 -0.00134 -0.00133 1.92164 A42 1.85994 -0.00026 0.00000 -0.00164 -0.00168 1.85827 A43 1.90229 0.00073 0.00000 0.00207 0.00199 1.90428 A44 2.35025 -0.00045 0.00000 0.00281 0.00283 2.35308 A45 2.03064 -0.00028 0.00000 -0.00485 -0.00483 2.02581 A46 1.90981 -0.00294 0.00000 -0.00655 -0.00664 1.90317 A47 2.35406 0.00096 0.00000 -0.00048 -0.00045 2.35362 A48 2.01922 0.00197 0.00000 0.00713 0.00717 2.02639 A49 1.87907 0.00191 0.00000 0.00443 0.00429 1.88336 D1 1.17891 0.00041 0.00000 0.01746 0.01715 1.19606 D2 -0.60102 -0.00012 0.00000 -0.00492 -0.00490 -0.60592 D3 2.92242 0.00014 0.00000 0.02805 0.02798 2.95040 D4 -1.82045 0.00072 0.00000 0.04269 0.04245 -1.77800 D5 2.68281 0.00018 0.00000 0.02031 0.02040 2.70321 D6 -0.07694 0.00044 0.00000 0.05328 0.05328 -0.02366 D7 -0.03158 0.00021 0.00000 0.01935 0.01934 -0.01224 D8 -2.99989 0.00035 0.00000 0.01916 0.01926 -2.98063 D9 2.96855 -0.00014 0.00000 -0.00602 -0.00614 2.96241 D10 0.00023 0.00000 0.00000 -0.00620 -0.00622 -0.00599 D11 -0.93842 -0.00031 0.00000 -0.05083 -0.05111 -0.98953 D12 -2.90055 -0.00010 0.00000 -0.03899 -0.03912 -2.93967 D13 1.27436 0.00026 0.00000 -0.03475 -0.03453 1.23983 D14 1.16708 -0.00083 0.00000 -0.05421 -0.05462 1.11247 D15 -0.79505 -0.00063 0.00000 -0.04237 -0.04263 -0.83767 D16 -2.90332 -0.00026 0.00000 -0.03813 -0.03804 -2.94136 D17 -3.05762 -0.00016 0.00000 -0.05042 -0.05062 -3.10824 D18 1.26343 0.00004 0.00000 -0.03858 -0.03863 1.22480 D19 -0.84484 0.00041 0.00000 -0.03434 -0.03404 -0.87889 D20 0.65069 -0.00002 0.00000 -0.03117 -0.03118 0.61950 D21 -1.44859 -0.00001 0.00000 -0.03419 -0.03426 -1.48285 D22 2.81537 -0.00023 0.00000 -0.03069 -0.03080 2.78457 D23 -1.07352 0.00001 0.00000 -0.04141 -0.04118 -1.11470 D24 3.11039 0.00002 0.00000 -0.04443 -0.04426 3.06613 D25 1.09117 -0.00019 0.00000 -0.04093 -0.04080 1.05037 D26 -2.85619 -0.00039 0.00000 -0.06241 -0.06231 -2.91850 D27 1.32771 -0.00038 0.00000 -0.06543 -0.06538 1.26233 D28 -0.69151 -0.00060 0.00000 -0.06194 -0.06193 -0.75344 D29 -1.21035 -0.00014 0.00000 0.01403 0.01437 -1.19597 D30 0.58602 0.00058 0.00000 0.00727 0.00720 0.59322 D31 -3.00260 0.00086 0.00000 0.05245 0.05258 -2.95003 D32 1.75761 -0.00028 0.00000 0.01399 0.01423 1.77184 D33 -2.72921 0.00044 0.00000 0.00724 0.00706 -2.72215 D34 -0.03465 0.00072 0.00000 0.05241 0.05243 0.01778 D35 1.13623 -0.00072 0.00000 -0.05432 -0.05407 1.08216 D36 3.06824 -0.00021 0.00000 -0.04780 -0.04785 3.02039 D37 -1.10822 -0.00024 0.00000 -0.04346 -0.04354 -1.15176 D38 -0.98077 -0.00067 0.00000 -0.04942 -0.04893 -1.02970 D39 0.95124 -0.00016 0.00000 -0.04290 -0.04271 0.90853 D40 3.05796 -0.00019 0.00000 -0.03856 -0.03840 3.01956 D41 -3.03580 -0.00076 0.00000 -0.05095 -0.05066 -3.08646 D42 -1.10379 -0.00024 0.00000 -0.04443 -0.04444 -1.14823 D43 1.00293 -0.00028 0.00000 -0.04009 -0.04013 0.96280 D44 -0.48690 -0.00024 0.00000 -0.04119 -0.04121 -0.52811 D45 1.63219 -0.00030 0.00000 -0.04890 -0.04884 1.58335 D46 -2.64054 -0.00028 0.00000 -0.04785 -0.04772 -2.68827 D47 1.23683 -0.00053 0.00000 -0.04888 -0.04910 1.18773 D48 -2.92727 -0.00060 0.00000 -0.05658 -0.05673 -2.98400 D49 -0.91681 -0.00057 0.00000 -0.05553 -0.05561 -0.97243 D50 3.08089 -0.00057 0.00000 -0.08399 -0.08415 2.99674 D51 -1.08321 -0.00064 0.00000 -0.09170 -0.09179 -1.17499 D52 0.92725 -0.00061 0.00000 -0.09065 -0.09067 0.83658 D53 -0.11571 0.00023 0.00000 0.06224 0.06245 -0.05326 D54 -1.94842 0.00009 0.00000 0.05459 0.05467 -1.89375 D55 1.73770 -0.00041 0.00000 0.00826 0.00816 1.74587 D56 1.78864 0.00015 0.00000 0.03236 0.03256 1.82120 D57 -0.04408 0.00000 0.00000 0.02471 0.02479 -0.01929 D58 -2.64113 -0.00049 0.00000 -0.02163 -0.02172 -2.66286 D59 -1.84226 -0.00016 0.00000 0.00832 0.00859 -1.83367 D60 2.60820 -0.00030 0.00000 0.00067 0.00082 2.60902 D61 0.01115 -0.00079 0.00000 -0.04566 -0.04569 -0.03454 D62 1.98351 0.00034 0.00000 -0.01419 -0.01475 1.96876 D63 -1.15460 -0.00005 0.00000 -0.02117 -0.02167 -1.17627 D64 0.01528 0.00022 0.00000 -0.00907 -0.00897 0.00631 D65 -3.12283 -0.00016 0.00000 -0.01605 -0.01589 -3.13872 D66 -2.66762 0.00021 0.00000 0.00950 0.00951 -2.65811 D67 0.47745 -0.00017 0.00000 0.00252 0.00260 0.48005 D68 -1.87605 -0.00020 0.00000 -0.03647 -0.03582 -1.91187 D69 1.28074 -0.00027 0.00000 -0.04608 -0.04559 1.23515 D70 0.05945 -0.00032 0.00000 -0.03303 -0.03314 0.02630 D71 -3.06694 -0.00039 0.00000 -0.04264 -0.04292 -3.10986 D72 2.69423 0.00001 0.00000 0.00834 0.00856 2.70279 D73 -0.43215 -0.00005 0.00000 -0.00127 -0.00122 -0.43337 D74 -0.10941 0.00029 0.00000 0.04773 0.04774 -0.06167 D75 1.97389 0.00026 0.00000 0.04678 0.04682 2.02071 D76 -2.27498 0.00000 0.00000 0.04601 0.04609 -2.22889 D77 -2.21126 0.00016 0.00000 0.05465 0.05463 -2.15663 D78 -0.12796 0.00014 0.00000 0.05370 0.05371 -0.07425 D79 1.90635 -0.00012 0.00000 0.05293 0.05298 1.95933 D80 2.05164 0.00033 0.00000 0.04892 0.04885 2.10049 D81 -2.14825 0.00030 0.00000 0.04798 0.04793 -2.10032 D82 -0.11393 0.00004 0.00000 0.04720 0.04720 -0.06674 D83 0.02186 -0.00032 0.00000 -0.01141 -0.01166 0.01020 D84 -3.12249 -0.00002 0.00000 -0.00586 -0.00619 -3.12868 D85 -0.04971 0.00042 0.00000 0.02727 0.02743 -0.02227 D86 3.07993 0.00048 0.00000 0.03478 0.03511 3.11504 Item Value Threshold Converged? Maximum Force 0.009673 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.195594 0.001800 NO RMS Displacement 0.046754 0.001200 NO Predicted change in Energy=-1.018711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469419 2.016659 0.519068 2 6 0 0.747892 1.366351 -0.685582 3 6 0 0.344874 1.238689 1.671830 4 6 0 0.490585 -0.143130 1.552831 5 6 0 -1.196260 0.414240 -0.760539 6 6 0 -1.359436 -0.327724 0.428763 7 6 0 1.444550 -0.709848 0.558692 8 6 0 1.624910 0.160030 -0.676769 9 6 0 -0.977167 -0.568740 -1.856765 10 6 0 -1.268056 -1.766310 0.060967 11 8 0 -1.018979 -1.872459 -1.322628 12 8 0 -1.363168 -2.818653 0.671766 13 8 0 -0.782144 -0.487576 -3.058913 14 1 0 0.198122 3.081880 0.533855 15 1 0 0.678131 1.906744 -1.643467 16 1 0 -0.020717 1.685939 2.607456 17 1 0 0.224602 -0.807111 2.391611 18 1 0 -1.641034 1.388663 -0.976900 19 1 0 -1.928257 -0.015310 1.307376 20 1 0 2.438222 -0.832681 1.073709 21 1 0 1.119418 -1.742511 0.255754 22 1 0 2.689829 0.524209 -0.719314 23 1 0 1.459384 -0.449733 -1.605912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397008 0.000000 3 C 1.396283 2.395019 0.000000 4 C 2.394535 2.712054 1.394566 0.000000 5 C 2.641898 2.166070 2.995201 2.916812 0.000000 6 C 2.974725 2.924463 2.627458 2.172598 1.411232 7 C 2.895909 2.518760 2.499031 1.489809 3.158769 8 C 2.492440 1.491458 2.884079 2.519864 2.833839 9 C 3.797562 2.844657 4.179183 3.736414 1.488611 10 C 4.188021 3.799335 3.771795 2.820140 2.331271 11 O 4.553285 3.744002 4.528368 3.679352 2.361433 12 O 5.173193 4.879880 4.514372 3.372107 3.539909 13 O 4.543078 3.377981 5.160435 4.796527 2.503455 14 H 1.099325 2.175388 2.171146 3.394780 3.276592 15 H 2.175362 1.102013 3.398316 3.801773 2.553521 16 H 2.170477 3.396616 1.099585 2.172362 3.787150 17 H 3.397061 3.803537 2.172061 1.102347 3.666961 18 H 2.662012 2.406726 3.313924 3.645508 1.092765 19 H 3.240243 3.611460 2.621539 2.434622 2.235309 20 H 3.507499 3.284519 3.005066 2.120926 4.257786 21 H 3.824027 3.269429 3.390094 2.153105 3.323671 22 H 2.948087 2.116946 3.424451 3.231820 3.887863 23 H 3.402744 2.156708 3.851817 3.318168 2.917799 6 7 8 9 10 6 C 0.000000 7 C 2.832885 0.000000 8 C 3.219693 1.521703 0.000000 9 C 2.329776 3.423311 2.948610 0.000000 10 C 1.487667 2.953316 3.553068 2.279580 0.000000 11 O 2.359976 3.310590 3.396807 1.409515 1.409837 12 O 2.502757 3.513279 4.429414 3.406549 1.220470 13 O 3.538743 4.253780 3.447886 1.220566 3.406599 14 H 3.749990 3.991415 3.469660 4.519224 5.087066 15 H 3.665878 3.504776 2.209503 2.985553 4.492667 16 H 3.254798 3.476239 3.977766 5.091919 4.467492 17 H 2.567443 2.203934 3.508729 4.421512 2.929163 18 H 2.236329 4.035172 3.502286 2.246398 3.342175 19 H 1.092300 3.524023 4.073398 3.350021 2.248421 20 H 3.884989 1.125928 2.170513 4.508018 3.953961 21 H 2.859418 1.124222 2.178252 3.199397 2.395525 22 H 4.294231 2.169543 1.126272 3.991891 4.638984 23 H 3.478582 2.180227 1.123618 2.452319 3.456991 11 12 13 14 15 11 O 0.000000 12 O 2.234134 0.000000 13 O 2.233534 4.437282 0.000000 14 H 5.428935 6.105156 5.158481 0.000000 15 H 4.155177 5.644163 3.141443 2.520334 0.000000 16 H 5.394838 5.083347 6.116509 2.509255 4.313640 17 H 4.059191 3.086290 5.551924 4.310012 4.883907 18 H 3.337872 4.527341 2.931338 2.920935 2.468045 19 H 3.345550 2.929514 4.538842 3.835676 4.381213 20 H 4.333106 4.307692 5.250564 4.542386 4.240921 21 H 2.661000 2.737587 4.022166 4.919438 4.137491 22 H 4.456822 5.434760 4.307207 3.784272 2.610056 23 H 2.871704 4.332020 2.671534 4.317601 2.482892 16 17 18 19 20 16 H 0.000000 17 H 2.514373 0.000000 18 H 3.944795 4.432707 0.000000 19 H 2.867606 2.537187 2.696582 0.000000 20 H 3.839558 2.576360 5.077370 4.448464 0.000000 21 H 4.310995 2.497510 4.352445 3.657520 1.798912 22 H 4.445681 4.186599 4.423800 5.072009 2.262607 23 H 4.950179 4.199119 3.658954 4.489107 2.878393 21 22 23 21 H 0.000000 22 H 2.924887 0.000000 23 H 2.291866 1.802392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335065 0.581039 -0.705847 2 6 0 -1.433815 1.324738 0.059851 3 6 0 -2.274804 -0.811449 -0.622467 4 6 0 -1.309719 -1.380421 0.208013 5 6 0 0.273810 0.684873 -1.109101 6 6 0 0.310604 -0.725633 -1.082719 7 6 0 -0.915100 -0.696018 1.471104 8 6 0 -1.029326 0.819895 1.403715 9 6 0 1.389566 1.162680 -0.247271 10 6 0 1.463933 -1.115604 -0.227785 11 8 0 2.079812 0.049423 0.273261 12 8 0 1.965765 -2.175779 0.109469 13 8 0 1.812376 2.258777 0.083766 14 1 0 -2.960557 1.066946 -1.468192 15 1 0 -1.319862 2.408496 -0.104211 16 1 0 -2.857290 -1.435531 -1.315517 17 1 0 -1.106558 -2.463149 0.168062 18 1 0 -0.086811 1.303575 -1.934507 19 1 0 -0.044541 -1.391951 -1.872030 20 1 0 -1.584782 -1.082083 2.289757 21 1 0 0.131491 -0.988725 1.758931 22 1 0 -1.812491 1.163808 2.136427 23 1 0 -0.062720 1.294636 1.724358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206265 0.8790255 0.6742917 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4345512033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 -0.020283 0.000857 0.020198 Ang= -3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502864737723E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 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 0.000358491 -0.001027349 -0.001818856 2 6 -0.000133154 -0.000701333 0.002037868 3 6 -0.000012226 0.000215040 -0.000351937 4 6 -0.000424934 -0.000238225 -0.000249550 5 6 0.000541272 0.000161643 0.000447754 6 6 0.000561886 0.000227040 -0.000426202 7 6 0.000030444 -0.000083837 0.000040791 8 6 -0.000727006 0.001327250 0.000014886 9 6 -0.000032967 0.000007730 -0.000087906 10 6 0.000016065 0.000106945 -0.000156672 11 8 -0.000004622 0.000122552 0.000110591 12 8 0.000184783 -0.000053210 0.000088886 13 8 -0.000024684 0.000006815 -0.000034614 14 1 0.000068135 -0.000009620 -0.000035309 15 1 0.000248195 0.000009121 0.000155449 16 1 0.000144122 0.000009742 0.000067228 17 1 -0.000283146 0.000051980 0.000003333 18 1 -0.000246947 -0.000030560 0.000247865 19 1 -0.000196405 -0.000069196 -0.000029215 20 1 0.000017311 0.000282499 0.000082656 21 1 0.000206060 -0.000180150 0.000103934 22 1 0.000025794 -0.000159787 -0.000254122 23 1 -0.000316467 0.000024909 0.000043141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037868 RMS 0.000447956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024299 RMS 0.000233776 Search for a saddle point. Step number 36 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 10 13 18 19 21 23 24 25 27 28 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07000 0.00116 0.00349 0.00432 0.00800 Eigenvalues --- 0.00934 0.01109 0.01263 0.01560 0.01934 Eigenvalues --- 0.02304 0.02599 0.02713 0.02941 0.03084 Eigenvalues --- 0.03428 0.03599 0.03684 0.03719 0.03790 Eigenvalues --- 0.04000 0.04102 0.04376 0.04456 0.05198 Eigenvalues --- 0.06479 0.06593 0.06694 0.06959 0.07713 Eigenvalues --- 0.08566 0.09737 0.09857 0.10382 0.11465 Eigenvalues --- 0.12104 0.13183 0.15206 0.15269 0.20267 Eigenvalues --- 0.25061 0.27440 0.28388 0.29693 0.30590 Eigenvalues --- 0.32033 0.32934 0.33102 0.33243 0.33547 Eigenvalues --- 0.33926 0.34436 0.34992 0.35506 0.35854 Eigenvalues --- 0.37644 0.39329 0.46842 0.50672 0.54822 Eigenvalues --- 0.71733 1.20174 1.21419 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R12 1 0.58608 0.57654 -0.14679 -0.13277 -0.13275 R2 D60 D33 R1 D30 1 0.12084 0.12062 -0.11957 -0.11945 -0.11630 RFO step: Lambda0=1.755111632D-06 Lambda=-3.95109793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05178612 RMS(Int)= 0.00109924 Iteration 2 RMS(Cart)= 0.00141712 RMS(Int)= 0.00025512 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00025512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63996 -0.00202 0.00000 -0.01383 -0.01366 2.62630 R2 2.63859 -0.00019 0.00000 0.00371 0.00399 2.64258 R3 2.07742 -0.00003 0.00000 0.00053 0.00053 2.07795 R4 4.09328 -0.00042 0.00000 0.01748 0.01740 4.11068 R5 2.81845 -0.00134 0.00000 -0.01408 -0.01418 2.80426 R6 2.08250 -0.00015 0.00000 0.00097 0.00097 2.08347 R7 2.63535 -0.00014 0.00000 -0.00269 -0.00261 2.63274 R8 2.07791 0.00001 0.00000 -0.00036 -0.00036 2.07756 R9 4.10562 -0.00055 0.00000 0.00762 0.00759 4.11321 R10 2.81533 -0.00021 0.00000 0.00013 0.00016 2.81549 R11 2.08313 0.00004 0.00000 -0.00025 -0.00025 2.08288 R12 2.66684 -0.00066 0.00000 -0.00750 -0.00776 2.65908 R13 2.81307 0.00000 0.00000 0.00164 0.00163 2.81470 R14 2.06503 0.00002 0.00000 0.00003 0.00003 2.06506 R15 2.81128 -0.00009 0.00000 0.00042 0.00038 2.81166 R16 2.06415 0.00006 0.00000 0.00094 0.00094 2.06509 R17 2.87560 0.00001 0.00000 0.00257 0.00247 2.87807 R18 2.12770 0.00002 0.00000 0.00069 0.00069 2.12839 R19 2.12447 0.00008 0.00000 -0.00051 -0.00051 2.12396 R20 2.12835 -0.00002 0.00000 0.00006 0.00006 2.12840 R21 2.12333 0.00000 0.00000 0.00120 0.00120 2.12453 R22 2.66360 -0.00005 0.00000 0.00029 0.00037 2.66397 R23 2.30654 0.00003 0.00000 -0.00036 -0.00036 2.30618 R24 2.66421 -0.00008 0.00000 -0.00003 0.00003 2.66423 R25 2.30635 0.00008 0.00000 0.00020 0.00020 2.30655 A1 2.06046 0.00029 0.00000 0.00243 0.00216 2.06262 A2 2.10813 -0.00018 0.00000 0.00031 0.00044 2.10857 A3 2.10223 -0.00010 0.00000 -0.00247 -0.00235 2.09988 A4 1.62637 0.00011 0.00000 -0.00880 -0.00884 1.61753 A5 2.08131 0.00025 0.00000 0.01397 0.01370 2.09501 A6 2.10440 -0.00017 0.00000 -0.00650 -0.00641 2.09800 A7 1.74413 -0.00002 0.00000 -0.00350 -0.00377 1.74036 A8 1.69980 0.00002 0.00000 0.00340 0.00365 1.70345 A9 2.02526 -0.00013 0.00000 -0.00384 -0.00367 2.02159 A10 2.06271 -0.00020 0.00000 -0.00213 -0.00251 2.06019 A11 2.10078 0.00012 0.00000 0.00111 0.00124 2.10202 A12 2.10641 0.00008 0.00000 0.00289 0.00306 2.10947 A13 1.61017 0.00001 0.00000 0.00816 0.00803 1.61820 A14 2.09528 -0.00023 0.00000 -0.00977 -0.01004 2.08524 A15 2.10214 0.00013 0.00000 0.00294 0.00311 2.10525 A16 1.73928 -0.00002 0.00000 0.00299 0.00284 1.74212 A17 1.70827 -0.00003 0.00000 -0.00807 -0.00783 1.70044 A18 2.01875 0.00011 0.00000 0.00547 0.00559 2.02435 A19 1.88149 -0.00002 0.00000 -0.00954 -0.01049 1.87100 A20 1.75548 -0.00014 0.00000 -0.01827 -0.01778 1.73770 A21 1.55101 0.00019 0.00000 0.02183 0.02218 1.57319 A22 1.86549 0.00009 0.00000 0.00268 0.00250 1.86798 A23 2.20014 -0.00016 0.00000 -0.00767 -0.00749 2.19265 A24 2.09777 0.00005 0.00000 0.00668 0.00674 2.10451 A25 1.86805 0.00001 0.00000 0.01126 0.01040 1.87844 A26 1.72923 -0.00018 0.00000 0.00495 0.00529 1.73452 A27 1.57376 0.00009 0.00000 -0.01262 -0.01224 1.56153 A28 1.86811 0.00012 0.00000 0.00028 0.00024 1.86835 A29 2.19903 -0.00012 0.00000 -0.00143 -0.00131 2.19772 A30 2.10300 0.00003 0.00000 0.00013 0.00009 2.10309 A31 1.98255 -0.00032 0.00000 -0.00025 -0.00128 1.98127 A32 1.87694 0.00012 0.00000 -0.00622 -0.00593 1.87101 A33 1.92201 0.00004 0.00000 0.00265 0.00297 1.92499 A34 1.90618 0.00005 0.00000 -0.00250 -0.00216 1.90403 A35 1.91834 0.00017 0.00000 0.00312 0.00336 1.92170 A36 1.85280 -0.00004 0.00000 0.00317 0.00302 1.85582 A37 1.97954 0.00017 0.00000 0.00268 0.00153 1.98107 A38 1.86946 -0.00007 0.00000 0.00568 0.00601 1.87546 A39 1.92561 -0.00008 0.00000 -0.00053 -0.00015 1.92546 A40 1.90454 -0.00001 0.00000 -0.00067 -0.00027 1.90427 A41 1.92164 -0.00004 0.00000 -0.00214 -0.00187 1.91977 A42 1.85827 0.00002 0.00000 -0.00536 -0.00553 1.85274 A43 1.90428 -0.00011 0.00000 -0.00223 -0.00236 1.90193 A44 2.35308 0.00005 0.00000 -0.00008 -0.00002 2.35306 A45 2.02581 0.00006 0.00000 0.00231 0.00238 2.02819 A46 1.90317 -0.00008 0.00000 0.00007 -0.00011 1.90306 A47 2.35362 0.00002 0.00000 0.00010 0.00019 2.35380 A48 2.02639 0.00006 0.00000 -0.00015 -0.00007 2.02632 A49 1.88336 -0.00002 0.00000 -0.00013 -0.00019 1.88316 D1 1.19606 -0.00003 0.00000 0.00235 0.00195 1.19801 D2 -0.60592 -0.00011 0.00000 0.00896 0.00909 -0.59683 D3 2.95040 0.00004 0.00000 -0.00013 -0.00016 2.95023 D4 -1.77800 -0.00005 0.00000 0.00080 0.00050 -1.77749 D5 2.70321 -0.00013 0.00000 0.00742 0.00764 2.71085 D6 -0.02366 0.00002 0.00000 -0.00167 -0.00161 -0.02527 D7 -0.01224 -0.00001 0.00000 0.01688 0.01691 0.00467 D8 -2.98063 -0.00004 0.00000 0.00453 0.00465 -2.97598 D9 2.96241 0.00000 0.00000 0.01870 0.01863 2.98104 D10 -0.00599 -0.00003 0.00000 0.00635 0.00637 0.00038 D11 -0.98953 -0.00016 0.00000 -0.05867 -0.05857 -1.04810 D12 -2.93967 -0.00019 0.00000 -0.05081 -0.05073 -2.99039 D13 1.23983 -0.00027 0.00000 -0.06051 -0.06037 1.17946 D14 1.11247 0.00012 0.00000 -0.04697 -0.04716 1.06531 D15 -0.83767 0.00009 0.00000 -0.03910 -0.03931 -0.87699 D16 -2.94136 0.00001 0.00000 -0.04880 -0.04895 -2.99032 D17 -3.10824 -0.00001 0.00000 -0.05091 -0.05092 3.12402 D18 1.22480 -0.00004 0.00000 -0.04304 -0.04308 1.18172 D19 -0.87889 -0.00012 0.00000 -0.05274 -0.05272 -0.93161 D20 0.61950 0.00005 0.00000 -0.06416 -0.06417 0.55533 D21 -1.48285 0.00001 0.00000 -0.06885 -0.06892 -1.55177 D22 2.78457 0.00007 0.00000 -0.06539 -0.06563 2.71894 D23 -1.11470 -0.00013 0.00000 -0.05547 -0.05511 -1.16981 D24 3.06613 -0.00017 0.00000 -0.06016 -0.05985 3.00628 D25 1.05037 -0.00012 0.00000 -0.05670 -0.05656 0.99381 D26 -2.91850 -0.00011 0.00000 -0.05634 -0.05618 -2.97468 D27 1.26233 -0.00015 0.00000 -0.06103 -0.06093 1.20140 D28 -0.75344 -0.00010 0.00000 -0.05757 -0.05763 -0.81107 D29 -1.19597 0.00004 0.00000 -0.00093 -0.00059 -1.19657 D30 0.59322 -0.00001 0.00000 0.00582 0.00576 0.59899 D31 -2.95003 0.00005 0.00000 0.00313 0.00322 -2.94681 D32 1.77184 0.00008 0.00000 0.01127 0.01153 1.78337 D33 -2.72215 0.00002 0.00000 0.01803 0.01789 -2.70426 D34 0.01778 0.00009 0.00000 0.01534 0.01534 0.03313 D35 1.08216 -0.00031 0.00000 -0.05691 -0.05705 1.02511 D36 3.02039 -0.00025 0.00000 -0.05142 -0.05162 2.96877 D37 -1.15176 -0.00021 0.00000 -0.05317 -0.05332 -1.20508 D38 -1.02970 -0.00007 0.00000 -0.04915 -0.04900 -1.07870 D39 0.90853 -0.00001 0.00000 -0.04366 -0.04356 0.86496 D40 3.01956 0.00002 0.00000 -0.04541 -0.04527 2.97429 D41 -3.08646 -0.00018 0.00000 -0.05345 -0.05345 -3.13991 D42 -1.14823 -0.00012 0.00000 -0.04796 -0.04801 -1.19625 D43 0.96280 -0.00009 0.00000 -0.04971 -0.04972 0.91308 D44 -0.52811 0.00000 0.00000 -0.06102 -0.06098 -0.58908 D45 1.58335 -0.00005 0.00000 -0.06867 -0.06859 1.51475 D46 -2.68827 -0.00001 0.00000 -0.06698 -0.06675 -2.75502 D47 1.18773 -0.00005 0.00000 -0.05204 -0.05238 1.13535 D48 -2.98400 -0.00011 0.00000 -0.05969 -0.06000 -3.04400 D49 -0.97243 -0.00007 0.00000 -0.05800 -0.05816 -1.03059 D50 2.99674 -0.00006 0.00000 -0.05811 -0.05820 2.93853 D51 -1.17499 -0.00012 0.00000 -0.06576 -0.06582 -1.24082 D52 0.83658 -0.00008 0.00000 -0.06406 -0.06398 0.77259 D53 -0.05326 0.00006 0.00000 0.06615 0.06605 0.01279 D54 -1.89375 0.00021 0.00000 0.05596 0.05578 -1.83797 D55 1.74587 0.00013 0.00000 0.05791 0.05765 1.80351 D56 1.82120 -0.00007 0.00000 0.04266 0.04273 1.86393 D57 -0.01929 0.00008 0.00000 0.03246 0.03246 0.01317 D58 -2.66286 0.00000 0.00000 0.03442 0.03433 -2.62853 D59 -1.83367 -0.00010 0.00000 0.04862 0.04878 -1.78489 D60 2.60902 0.00005 0.00000 0.03842 0.03851 2.64753 D61 -0.03454 -0.00003 0.00000 0.04038 0.04038 0.00583 D62 1.96876 -0.00013 0.00000 -0.04569 -0.04636 1.92240 D63 -1.17627 -0.00008 0.00000 -0.04684 -0.04740 -1.22366 D64 0.00631 -0.00008 0.00000 -0.02871 -0.02858 -0.02227 D65 -3.13872 -0.00003 0.00000 -0.02985 -0.02961 3.11485 D66 -2.65811 0.00003 0.00000 -0.02928 -0.02933 -2.68744 D67 0.48005 0.00007 0.00000 -0.03043 -0.03037 0.44968 D68 -1.91187 -0.00004 0.00000 -0.04042 -0.03974 -1.95161 D69 1.23515 -0.00008 0.00000 -0.04526 -0.04471 1.19044 D70 0.02630 -0.00006 0.00000 -0.02619 -0.02629 0.00002 D71 -3.10986 -0.00011 0.00000 -0.03102 -0.03126 -3.14112 D72 2.70279 -0.00004 0.00000 -0.02855 -0.02852 2.67427 D73 -0.43337 -0.00009 0.00000 -0.03339 -0.03349 -0.46686 D74 -0.06167 0.00015 0.00000 0.08568 0.08568 0.02401 D75 2.02071 0.00016 0.00000 0.09412 0.09408 2.11479 D76 -2.22889 0.00016 0.00000 0.08605 0.08620 -2.14270 D77 -2.15663 0.00017 0.00000 0.09552 0.09554 -2.06109 D78 -0.07425 0.00018 0.00000 0.10396 0.10395 0.02970 D79 1.95933 0.00018 0.00000 0.09589 0.09606 2.05539 D80 2.10049 0.00010 0.00000 0.09137 0.09124 2.19173 D81 -2.10032 0.00011 0.00000 0.09981 0.09965 -2.00067 D82 -0.06674 0.00011 0.00000 0.09174 0.09176 0.02502 D83 0.01020 0.00004 0.00000 0.01226 0.01201 0.02221 D84 -3.12868 0.00001 0.00000 0.01317 0.01284 -3.11585 D85 -0.02227 0.00001 0.00000 0.00809 0.00827 -0.01400 D86 3.11504 0.00005 0.00000 0.01191 0.01219 3.12723 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.199210 0.001800 NO RMS Displacement 0.051768 0.001200 NO Predicted change in Energy=-2.425183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484630 2.009141 0.502806 2 6 0 0.761059 1.340127 -0.683573 3 6 0 0.334899 1.251628 1.668679 4 6 0 0.477332 -0.131030 1.574150 5 6 0 -1.213529 0.429904 -0.749408 6 6 0 -1.353847 -0.344485 0.417053 7 6 0 1.456576 -0.702765 0.607725 8 6 0 1.600463 0.116494 -0.668076 9 6 0 -1.011501 -0.517914 -1.880498 10 6 0 -1.220497 -1.770170 0.012835 11 8 0 -1.003621 -1.835275 -1.378715 12 8 0 -1.257751 -2.838999 0.601072 13 8 0 -0.863406 -0.399513 -3.086055 14 1 0 0.233494 3.079681 0.500413 15 1 0 0.707761 1.873909 -1.646795 16 1 0 -0.035191 1.718623 2.592594 17 1 0 0.191415 -0.783685 2.415085 18 1 0 -1.663080 1.411227 -0.919939 19 1 0 -1.933120 -0.070885 1.302374 20 1 0 2.453028 -0.748148 1.130759 21 1 0 1.182726 -1.763584 0.356853 22 1 0 2.673241 0.441271 -0.778635 23 1 0 1.373642 -0.523932 -1.563815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389780 0.000000 3 C 1.398394 2.392182 0.000000 4 C 2.393358 2.709634 1.393186 0.000000 5 C 2.635483 2.175279 2.986638 2.927897 0.000000 6 C 2.987793 2.919268 2.639320 2.176615 1.407124 7 C 2.882728 2.514876 2.490670 1.489892 3.202219 8 C 2.489610 1.483953 2.889742 2.519974 2.832559 9 C 3.782136 2.833181 4.188166 3.781653 1.489476 10 C 4.175011 3.753065 3.780522 2.829684 2.328387 11 O 4.531506 3.698715 4.539518 3.717134 2.360323 12 O 5.152669 4.815703 4.517693 3.360132 3.537157 13 O 4.527553 3.381886 5.173944 4.856663 2.504085 14 H 1.099605 2.169377 2.171844 3.394265 3.267605 15 H 2.165378 1.102525 3.393911 3.800969 2.565503 16 H 2.172977 3.392720 1.099395 2.172815 3.770710 17 H 3.397449 3.799572 2.172604 1.102215 3.668879 18 H 2.644685 2.436672 3.273886 3.630482 1.092781 19 H 3.288059 3.632291 2.650874 2.426471 2.231235 20 H 3.445512 3.242753 2.962251 2.116791 4.285612 21 H 3.839543 3.300501 3.395763 2.155139 3.431798 22 H 2.981664 2.115045 3.480498 3.268814 3.886896 23 H 3.387878 2.150534 3.831530 3.287031 2.875154 6 7 8 9 10 6 C 0.000000 7 C 2.839577 0.000000 8 C 3.180874 1.523009 0.000000 9 C 2.329382 3.509533 2.948694 0.000000 10 C 1.487868 2.942782 3.461352 2.279590 0.000000 11 O 2.360063 3.358733 3.331015 1.409712 1.409852 12 O 2.503137 3.454143 4.302913 3.406797 1.220576 13 O 3.537701 4.372446 3.490492 1.220377 3.407247 14 H 3.775118 3.976725 3.466187 4.490149 5.086539 15 H 3.664829 3.504687 2.200753 2.954876 4.444307 16 H 3.275401 3.468169 3.984238 5.095472 4.497976 17 H 2.563759 2.207652 3.507366 4.468743 2.955919 18 H 2.228384 4.066321 3.520011 2.251402 3.344732 19 H 1.092798 3.517364 4.050185 3.343634 2.249069 20 H 3.894177 1.126295 2.170317 4.596045 3.973546 21 H 2.907176 1.123951 2.181668 3.372250 2.427731 22 H 4.273701 2.170504 1.126302 3.963769 4.547317 23 H 3.375683 2.180469 1.124251 2.406082 3.281538 11 12 13 14 15 11 O 0.000000 12 O 2.234189 0.000000 13 O 2.235193 4.438639 0.000000 14 H 5.405402 6.104483 5.115734 0.000000 15 H 4.093744 5.579215 3.115843 2.507851 0.000000 16 H 5.416581 5.121790 6.117148 2.510357 4.306799 17 H 4.114227 3.100812 5.614515 4.311999 4.881422 18 H 3.344418 4.532349 2.934334 2.897953 2.522554 19 H 3.341448 2.934349 4.528862 3.906843 4.410677 20 H 4.407689 4.292098 5.376039 4.469445 4.199517 21 H 2.792392 2.678076 4.230954 4.937496 4.179898 22 H 4.366014 5.302496 4.305691 3.814385 2.582492 23 H 2.721261 4.119526 2.708704 4.306623 2.489964 16 17 18 19 20 16 H 0.000000 17 H 2.518810 0.000000 18 H 3.883607 4.402178 0.000000 19 H 2.910180 2.501971 2.684818 0.000000 20 H 3.796466 2.601086 5.080413 4.441445 0.000000 21 H 4.313655 2.485803 4.450644 3.669842 1.801029 22 H 4.509148 4.226088 4.445723 5.080498 2.260308 23 H 4.928448 4.158939 3.658017 4.399428 2.911370 21 22 23 21 H 0.000000 22 H 2.893502 0.000000 23 H 2.293938 1.799190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291371 0.747108 -0.647976 2 6 0 -1.346451 1.368161 0.160052 3 6 0 -2.318002 -0.650703 -0.678286 4 6 0 -1.398291 -1.340490 0.108665 5 6 0 0.305791 0.714009 -1.094546 6 6 0 0.285586 -0.692896 -1.109052 7 6 0 -0.991271 -0.775685 1.425900 8 6 0 -0.945454 0.746496 1.446462 9 6 0 1.448840 1.124940 -0.232506 10 6 0 1.403374 -1.154177 -0.242149 11 8 0 2.075910 -0.029676 0.278311 12 8 0 1.838166 -2.243628 0.095283 13 8 0 1.932552 2.194001 0.102831 14 1 0 -2.892240 1.329279 -1.361534 15 1 0 -1.172342 2.453619 0.076218 16 1 0 -2.938887 -1.180073 -1.415131 17 1 0 -1.255256 -2.426224 -0.016238 18 1 0 -0.044948 1.364041 -1.899910 19 1 0 -0.077468 -1.320447 -1.926718 20 1 0 -1.741044 -1.132009 2.187093 21 1 0 0.002460 -1.196409 1.740156 22 1 0 -1.649939 1.125863 2.239139 23 1 0 0.080136 1.096206 1.746143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203127 0.8807005 0.6753251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5644433485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.021567 0.000124 0.024201 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503486302309E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 -0.000747472 0.001840142 0.003187298 2 6 -0.000234038 0.003318581 -0.003502773 3 6 0.000189392 -0.000549881 0.000484690 4 6 0.001228403 0.000771017 0.000614285 5 6 -0.002157151 -0.000316130 -0.001201625 6 6 -0.001289433 -0.000736103 0.000518919 7 6 -0.000105349 -0.000308919 -0.000168823 8 6 0.002033931 -0.004084233 0.000406584 9 6 0.000442883 0.000677960 0.000701806 10 6 0.000221927 -0.000544372 0.000115253 11 8 -0.000171443 0.000128776 -0.000150297 12 8 -0.000156996 0.000064900 -0.000144440 13 8 0.000046180 -0.000148641 0.000118967 14 1 -0.000274309 -0.000002767 0.000072126 15 1 -0.000240225 -0.000113154 -0.000430270 16 1 -0.000354874 -0.000002288 -0.000177814 17 1 0.000082478 0.000045369 -0.000121162 18 1 0.000857001 0.000167962 -0.000487556 19 1 0.000546497 -0.000126247 0.000228130 20 1 -0.000047354 -0.000114573 -0.000006837 21 1 -0.000082750 0.000139948 -0.000125386 22 1 0.000098639 0.000041358 0.000086937 23 1 0.000114063 -0.000148706 -0.000018011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084233 RMS 0.001035206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004209255 RMS 0.000515500 Search for a saddle point. Step number 37 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 9 10 11 13 19 21 23 25 27 28 29 30 31 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06672 0.00160 0.00376 0.00655 0.00802 Eigenvalues --- 0.00991 0.01113 0.01259 0.01539 0.01923 Eigenvalues --- 0.02269 0.02601 0.02712 0.02925 0.03099 Eigenvalues --- 0.03449 0.03596 0.03681 0.03722 0.03792 Eigenvalues --- 0.03995 0.04174 0.04414 0.04499 0.05194 Eigenvalues --- 0.06499 0.06586 0.06628 0.06968 0.07695 Eigenvalues --- 0.08600 0.09749 0.09876 0.10384 0.11502 Eigenvalues --- 0.12209 0.13163 0.15204 0.15321 0.20344 Eigenvalues --- 0.25076 0.27758 0.28403 0.29683 0.30618 Eigenvalues --- 0.32106 0.32959 0.33103 0.33246 0.33561 Eigenvalues --- 0.33942 0.34433 0.35062 0.35543 0.35966 Eigenvalues --- 0.37731 0.39346 0.47047 0.50787 0.54874 Eigenvalues --- 0.71827 1.20180 1.21428 Eigenvectors required to have negative eigenvalues: R4 R9 R7 R12 D58 1 0.58477 0.58229 -0.14686 -0.13349 -0.13007 R1 R2 D33 D60 D30 1 -0.12846 0.12287 -0.11894 0.11815 -0.11410 RFO step: Lambda0=1.377391173D-05 Lambda=-1.77361042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00934106 RMS(Int)= 0.00003912 Iteration 2 RMS(Cart)= 0.00004759 RMS(Int)= 0.00001158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62630 0.00351 0.00000 0.00955 0.00957 2.63587 R2 2.64258 0.00042 0.00000 -0.00335 -0.00333 2.63925 R3 2.07795 0.00006 0.00000 -0.00022 -0.00022 2.07773 R4 4.11068 0.00086 0.00000 -0.00702 -0.00703 4.10365 R5 2.80426 0.00421 0.00000 0.01496 0.01494 2.81921 R6 2.08347 0.00033 0.00000 -0.00078 -0.00078 2.08269 R7 2.63274 0.00025 0.00000 0.00254 0.00255 2.63529 R8 2.07756 -0.00003 0.00000 0.00021 0.00021 2.07777 R9 4.11321 0.00108 0.00000 -0.01438 -0.01437 4.09884 R10 2.81549 0.00049 0.00000 -0.00084 -0.00083 2.81466 R11 2.08288 -0.00014 0.00000 0.00013 0.00013 2.08302 R12 2.65908 0.00142 0.00000 0.00619 0.00617 2.66525 R13 2.81470 -0.00078 0.00000 -0.00319 -0.00320 2.81151 R14 2.06506 -0.00013 0.00000 -0.00072 -0.00072 2.06434 R15 2.81166 0.00030 0.00000 0.00110 0.00109 2.81276 R16 2.06509 -0.00014 0.00000 -0.00043 -0.00043 2.06466 R17 2.87807 -0.00022 0.00000 -0.00210 -0.00212 2.87595 R18 2.12839 -0.00004 0.00000 -0.00009 -0.00009 2.12830 R19 2.12396 -0.00008 0.00000 -0.00006 -0.00006 2.12390 R20 2.12840 0.00010 0.00000 -0.00046 -0.00046 2.12794 R21 2.12453 0.00008 0.00000 -0.00044 -0.00044 2.12409 R22 2.66397 0.00000 0.00000 -0.00053 -0.00052 2.66345 R23 2.30618 -0.00013 0.00000 0.00033 0.00033 2.30651 R24 2.66423 0.00001 0.00000 -0.00051 -0.00049 2.66374 R25 2.30655 -0.00012 0.00000 -0.00008 -0.00008 2.30648 A1 2.06262 -0.00061 0.00000 -0.00122 -0.00122 2.06140 A2 2.10857 0.00038 0.00000 -0.00080 -0.00081 2.10777 A3 2.09988 0.00021 0.00000 0.00145 0.00144 2.10132 A4 1.61753 -0.00018 0.00000 0.00068 0.00067 1.61820 A5 2.09501 -0.00053 0.00000 -0.00612 -0.00612 2.08889 A6 2.09800 0.00042 0.00000 0.00565 0.00566 2.10365 A7 1.74036 -0.00014 0.00000 -0.00057 -0.00058 1.73978 A8 1.70345 -0.00003 0.00000 0.00041 0.00042 1.70386 A9 2.02159 0.00025 0.00000 0.00029 0.00030 2.02189 A10 2.06019 0.00055 0.00000 0.00158 0.00156 2.06175 A11 2.10202 -0.00036 0.00000 -0.00118 -0.00119 2.10083 A12 2.10947 -0.00020 0.00000 -0.00181 -0.00182 2.10766 A13 1.61820 -0.00009 0.00000 0.00096 0.00094 1.61914 A14 2.08524 0.00062 0.00000 0.00308 0.00307 2.08831 A15 2.10525 -0.00025 0.00000 -0.00269 -0.00268 2.10257 A16 1.74212 0.00008 0.00000 0.00304 0.00305 1.74517 A17 1.70044 -0.00005 0.00000 0.00008 0.00009 1.70053 A18 2.02435 -0.00034 0.00000 -0.00198 -0.00198 2.02236 A19 1.87100 0.00001 0.00000 0.00396 0.00394 1.87494 A20 1.73770 0.00001 0.00000 -0.00143 -0.00140 1.73630 A21 1.57319 -0.00038 0.00000 -0.00993 -0.00994 1.56325 A22 1.86798 -0.00015 0.00000 -0.00054 -0.00057 1.86742 A23 2.19265 0.00047 0.00000 0.00892 0.00894 2.20159 A24 2.10451 -0.00012 0.00000 -0.00447 -0.00450 2.10001 A25 1.87844 0.00001 0.00000 -0.00300 -0.00301 1.87543 A26 1.73452 0.00017 0.00000 0.00331 0.00331 1.73783 A27 1.56153 -0.00021 0.00000 0.00284 0.00285 1.56438 A28 1.86835 -0.00017 0.00000 -0.00173 -0.00174 1.86661 A29 2.19772 0.00020 0.00000 0.00326 0.00326 2.20098 A30 2.10309 0.00000 0.00000 -0.00323 -0.00323 2.09986 A31 1.98127 0.00058 0.00000 -0.00051 -0.00052 1.98074 A32 1.87101 -0.00024 0.00000 0.00062 0.00063 1.87164 A33 1.92499 -0.00008 0.00000 0.00019 0.00019 1.92517 A34 1.90403 -0.00010 0.00000 0.00079 0.00079 1.90482 A35 1.92170 -0.00029 0.00000 -0.00097 -0.00096 1.92074 A36 1.85582 0.00010 0.00000 -0.00003 -0.00003 1.85580 A37 1.98107 -0.00042 0.00000 0.00054 0.00050 1.98158 A38 1.87546 0.00019 0.00000 -0.00171 -0.00170 1.87376 A39 1.92546 0.00018 0.00000 -0.00263 -0.00262 1.92284 A40 1.90427 0.00005 0.00000 0.00106 0.00108 1.90535 A41 1.91977 0.00008 0.00000 0.00070 0.00070 1.92047 A42 1.85274 -0.00006 0.00000 0.00217 0.00216 1.85489 A43 1.90193 0.00027 0.00000 0.00190 0.00187 1.90380 A44 2.35306 0.00003 0.00000 0.00091 0.00092 2.35398 A45 2.02819 -0.00030 0.00000 -0.00280 -0.00279 2.02540 A46 1.90306 -0.00020 0.00000 0.00062 0.00060 1.90366 A47 2.35380 0.00018 0.00000 -0.00035 -0.00034 2.35346 A48 2.02632 0.00002 0.00000 -0.00028 -0.00027 2.02606 A49 1.88316 0.00026 0.00000 0.00003 0.00002 1.88318 D1 1.19801 0.00003 0.00000 -0.00369 -0.00370 1.19431 D2 -0.59683 0.00040 0.00000 -0.00234 -0.00233 -0.59916 D3 2.95023 -0.00005 0.00000 -0.00193 -0.00192 2.94831 D4 -1.77749 0.00012 0.00000 0.00010 0.00009 -1.77740 D5 2.71085 0.00049 0.00000 0.00145 0.00146 2.71231 D6 -0.02527 0.00004 0.00000 0.00186 0.00187 -0.02340 D7 0.00467 0.00012 0.00000 -0.00204 -0.00203 0.00265 D8 -2.97598 0.00019 0.00000 0.00787 0.00788 -2.96810 D9 2.98104 0.00005 0.00000 -0.00603 -0.00603 2.97501 D10 0.00038 0.00011 0.00000 0.00388 0.00388 0.00427 D11 -1.04810 0.00019 0.00000 0.00970 0.00970 -1.03840 D12 -2.99039 0.00035 0.00000 0.00967 0.00969 -2.98070 D13 1.17946 0.00055 0.00000 0.01634 0.01634 1.19580 D14 1.06531 -0.00042 0.00000 0.00349 0.00348 1.06879 D15 -0.87699 -0.00026 0.00000 0.00346 0.00347 -0.87351 D16 -2.99032 -0.00006 0.00000 0.01013 0.01012 -2.98020 D17 3.12402 -0.00020 0.00000 0.00377 0.00376 3.12778 D18 1.18172 -0.00004 0.00000 0.00374 0.00375 1.18548 D19 -0.93161 0.00015 0.00000 0.01041 0.01040 -0.92121 D20 0.55533 -0.00031 0.00000 0.01103 0.01103 0.56636 D21 -1.55177 -0.00025 0.00000 0.01054 0.01054 -1.54123 D22 2.71894 -0.00038 0.00000 0.01030 0.01030 2.72924 D23 -1.16981 0.00013 0.00000 0.01218 0.01219 -1.15762 D24 3.00628 0.00019 0.00000 0.01169 0.01170 3.01798 D25 0.99381 0.00006 0.00000 0.01145 0.01146 1.00526 D26 -2.97468 0.00016 0.00000 0.01192 0.01193 -2.96275 D27 1.20140 0.00023 0.00000 0.01144 0.01145 1.21285 D28 -0.81107 0.00010 0.00000 0.01120 0.01120 -0.79987 D29 -1.19657 -0.00014 0.00000 -0.00170 -0.00170 -1.19827 D30 0.59899 0.00001 0.00000 0.00295 0.00296 0.60195 D31 -2.94681 0.00002 0.00000 -0.00196 -0.00196 -2.94877 D32 1.78337 -0.00022 0.00000 -0.01159 -0.01159 1.77178 D33 -2.70426 -0.00007 0.00000 -0.00694 -0.00693 -2.71119 D34 0.03313 -0.00006 0.00000 -0.01185 -0.01185 0.02128 D35 1.02511 0.00036 0.00000 0.00855 0.00855 1.03365 D36 2.96877 0.00025 0.00000 0.00710 0.00708 2.97585 D37 -1.20508 0.00023 0.00000 0.00464 0.00463 -1.20045 D38 -1.07870 -0.00027 0.00000 0.00469 0.00469 -1.07401 D39 0.86496 -0.00038 0.00000 0.00324 0.00322 0.86819 D40 2.97429 -0.00040 0.00000 0.00078 0.00078 2.97507 D41 -3.13991 0.00008 0.00000 0.00600 0.00600 -3.13391 D42 -1.19625 -0.00003 0.00000 0.00455 0.00454 -1.19171 D43 0.91308 -0.00005 0.00000 0.00209 0.00209 0.91517 D44 -0.58908 -0.00003 0.00000 0.00617 0.00617 -0.58291 D45 1.51475 0.00004 0.00000 0.00727 0.00727 1.52202 D46 -2.75502 -0.00001 0.00000 0.00768 0.00768 -2.74734 D47 1.13535 0.00007 0.00000 0.00993 0.00992 1.14527 D48 -3.04400 0.00014 0.00000 0.01103 0.01102 -3.03298 D49 -1.03059 0.00008 0.00000 0.01144 0.01144 -1.01915 D50 2.93853 -0.00005 0.00000 0.01109 0.01109 2.94963 D51 -1.24082 0.00002 0.00000 0.01219 0.01219 -1.22862 D52 0.77259 -0.00003 0.00000 0.01260 0.01261 0.78520 D53 0.01279 -0.00003 0.00000 -0.00980 -0.00981 0.00298 D54 -1.83797 -0.00016 0.00000 -0.01157 -0.01158 -1.84955 D55 1.80351 -0.00020 0.00000 -0.00689 -0.00689 1.79662 D56 1.86393 -0.00008 0.00000 -0.01002 -0.01002 1.85391 D57 0.01317 -0.00020 0.00000 -0.01179 -0.01179 0.00138 D58 -2.62853 -0.00025 0.00000 -0.00710 -0.00710 -2.63563 D59 -1.78489 0.00025 0.00000 -0.00418 -0.00417 -1.78906 D60 2.64753 0.00012 0.00000 -0.00596 -0.00594 2.64160 D61 0.00583 0.00008 0.00000 -0.00127 -0.00125 0.00458 D62 1.92240 0.00022 0.00000 0.01661 0.01659 1.93899 D63 -1.22366 0.00014 0.00000 0.01866 0.01863 -1.20503 D64 -0.02227 0.00025 0.00000 0.01302 0.01303 -0.00924 D65 3.11485 0.00018 0.00000 0.01508 0.01507 3.12993 D66 -2.68744 -0.00026 0.00000 0.00295 0.00299 -2.68445 D67 0.44968 -0.00033 0.00000 0.00500 0.00503 0.45471 D68 -1.95161 0.00006 0.00000 0.00936 0.00938 -1.94223 D69 1.19044 0.00006 0.00000 0.01105 0.01106 1.20150 D70 0.00002 0.00009 0.00000 0.00689 0.00689 0.00690 D71 -3.14112 0.00009 0.00000 0.00858 0.00857 -3.13255 D72 2.67427 0.00020 0.00000 0.00471 0.00472 2.67900 D73 -0.46686 0.00020 0.00000 0.00640 0.00640 -0.46046 D74 0.02401 -0.00012 0.00000 -0.01316 -0.01315 0.01086 D75 2.11479 -0.00011 0.00000 -0.01423 -0.01423 2.10056 D76 -2.14270 -0.00011 0.00000 -0.01062 -0.01062 -2.15331 D77 -2.06109 -0.00012 0.00000 -0.01416 -0.01416 -2.07525 D78 0.02970 -0.00011 0.00000 -0.01524 -0.01524 0.01446 D79 2.05539 -0.00011 0.00000 -0.01163 -0.01162 2.04377 D80 2.19173 -0.00002 0.00000 -0.01404 -0.01404 2.17769 D81 -2.00067 -0.00001 0.00000 -0.01511 -0.01512 -2.01579 D82 0.02502 -0.00001 0.00000 -0.01150 -0.01150 0.01352 D83 0.02221 -0.00019 0.00000 -0.00865 -0.00866 0.01355 D84 -3.11585 -0.00013 0.00000 -0.01028 -0.01028 -3.12613 D85 -0.01400 0.00007 0.00000 0.00133 0.00132 -0.01268 D86 3.12723 0.00008 0.00000 0.00000 0.00000 3.12722 Item Value Threshold Converged? Maximum Force 0.004209 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.046901 0.001800 NO RMS Displacement 0.009339 0.001200 NO Predicted change in Energy=-8.252292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481281 2.013604 0.506175 2 6 0 0.756019 1.346933 -0.687832 3 6 0 0.336789 1.251143 1.667360 4 6 0 0.478619 -0.132543 1.567245 5 6 0 -1.210878 0.428581 -0.747858 6 6 0 -1.352630 -0.343173 0.424105 7 6 0 1.454952 -0.705046 0.599010 8 6 0 1.605160 0.120429 -0.670704 9 6 0 -1.002929 -0.522868 -1.872582 10 6 0 -1.229944 -1.770750 0.021057 11 8 0 -1.009457 -1.839439 -1.369488 12 8 0 -1.279393 -2.838658 0.609985 13 8 0 -0.838586 -0.410070 -3.076750 14 1 0 0.225167 3.082844 0.507262 15 1 0 0.698791 1.878270 -1.651710 16 1 0 -0.038281 1.712522 2.592221 17 1 0 0.196968 -0.785653 2.409358 18 1 0 -1.654435 1.410014 -0.930571 19 1 0 -1.929234 -0.067991 1.310399 20 1 0 2.450431 -0.761363 1.122729 21 1 0 1.173692 -1.762031 0.340421 22 1 0 2.676530 0.452114 -0.771491 23 1 0 1.386090 -0.515249 -1.571451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394842 0.000000 3 C 1.396630 2.394131 0.000000 4 C 2.394123 2.711305 1.394534 0.000000 5 C 2.635962 2.171557 2.984152 2.920439 0.000000 6 C 2.987367 2.922202 2.634704 2.169011 1.410388 7 C 2.889240 2.520930 2.493660 1.489452 3.194654 8 C 2.496449 1.491860 2.890298 2.518235 2.833899 9 C 3.780880 2.827311 4.180090 3.765601 1.487785 10 C 4.181502 3.763844 3.781111 2.827296 2.329946 11 O 4.537218 3.706013 4.537238 3.708405 2.360278 12 O 5.162866 4.831812 4.522893 3.366008 3.538825 13 O 4.522565 3.367010 5.162143 4.835157 2.503133 14 H 1.099487 2.173348 2.171041 3.395073 3.268435 15 H 2.173038 1.102114 3.397141 3.801779 2.562300 16 H 2.170757 3.394601 1.099507 2.173022 3.765583 17 H 3.396878 3.801717 2.172245 1.102286 3.663934 18 H 2.643831 2.423467 3.277112 3.628841 1.092399 19 H 3.284874 3.633941 2.646204 2.422373 2.235853 20 H 3.458053 3.254855 2.968887 2.116850 4.280216 21 H 3.842177 3.301124 3.397116 2.154868 3.416037 22 H 2.981576 2.120392 3.472870 3.262258 3.887552 23 H 3.395630 2.155341 3.835502 3.289587 2.883291 6 7 8 9 10 6 C 0.000000 7 C 2.836206 0.000000 8 C 3.187798 1.521888 0.000000 9 C 2.330097 3.490434 2.942867 0.000000 10 C 1.488447 2.945916 3.477485 2.279170 0.000000 11 O 2.360839 3.351886 3.341497 1.409435 1.409592 12 O 2.503470 3.468294 4.326315 3.406237 1.220536 13 O 3.539026 4.342642 3.470213 1.220554 3.406027 14 H 3.772791 3.983579 3.473887 4.491441 5.090296 15 H 3.667717 3.508710 2.207687 2.951287 4.453483 16 H 3.264065 3.470918 3.985265 5.085468 4.490448 17 H 2.557005 2.205988 3.505820 4.454641 2.951352 18 H 2.236044 4.059727 3.515042 2.246748 3.347095 19 H 1.092572 3.516337 4.056132 3.346090 2.247397 20 H 3.889246 1.126247 2.169895 4.577605 3.972116 21 H 2.898701 1.123919 2.179953 3.342242 2.424775 22 H 4.277390 2.170148 1.126058 3.962501 4.563967 23 H 3.392999 2.179831 1.124021 2.407935 3.309985 11 12 13 14 15 11 O 0.000000 12 O 2.233745 0.000000 13 O 2.233167 4.436706 0.000000 14 H 5.410671 6.110519 5.116362 0.000000 15 H 4.101112 5.592663 3.103347 2.517237 0.000000 16 H 5.408766 5.116919 6.105990 2.508833 4.310650 17 H 4.104340 3.103581 5.595607 4.310921 4.882683 18 H 3.341794 4.534884 2.929914 2.898039 2.505390 19 H 3.341528 2.930779 4.533608 3.900543 4.412316 20 H 4.398206 4.299959 5.345715 4.484254 4.211107 21 H 2.774151 2.692473 4.189764 4.939672 4.176830 22 H 4.381246 5.327944 4.291110 3.816429 2.592327 23 H 2.744615 4.154719 2.688154 4.314518 2.491537 16 17 18 19 20 16 H 0.000000 17 H 2.515882 0.000000 18 H 3.887613 4.404972 0.000000 19 H 2.896377 2.498697 2.698510 0.000000 20 H 3.804366 2.595014 5.077484 4.438181 0.000000 21 H 4.314163 2.487530 4.435717 3.665894 1.800946 22 H 4.502597 4.218779 4.438484 5.081125 2.260910 23 H 4.932339 4.163409 3.655428 4.415481 2.907233 21 22 23 21 H 0.000000 22 H 2.897812 0.000000 23 H 2.292342 1.800268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305604 0.706423 -0.659477 2 6 0 -1.366397 1.358310 0.139594 3 6 0 -2.307763 -0.690190 -0.666222 4 6 0 -1.373080 -1.352965 0.128651 5 6 0 0.293284 0.706785 -1.100016 6 6 0 0.290570 -0.703599 -1.102282 7 6 0 -0.970674 -0.766426 1.437280 8 6 0 -0.958684 0.755408 1.441871 9 6 0 1.426871 1.138085 -0.238353 10 6 0 1.422078 -1.141079 -0.239858 11 8 0 2.077959 -0.003111 0.271806 12 8 0 1.878883 -2.221196 0.098352 13 8 0 1.889440 2.215497 0.100712 14 1 0 -2.914261 1.267195 -1.383316 15 1 0 -1.204906 2.444088 0.041294 16 1 0 -2.915219 -1.241593 -1.398251 17 1 0 -1.216074 -2.438534 0.019458 18 1 0 -0.064795 1.353047 -1.904665 19 1 0 -0.066505 -1.345455 -1.911128 20 1 0 -1.706612 -1.132199 2.207370 21 1 0 0.034717 -1.160631 1.748704 22 1 0 -1.677320 1.128458 2.224434 23 1 0 0.057104 1.131593 1.742012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199499 0.8812143 0.6757611 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5791654251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.004311 -0.000554 -0.007198 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504094440054E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9989 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 0.000120135 -0.000343705 -0.000592260 2 6 0.000756607 -0.001158567 0.000701553 3 6 -0.000177466 0.000008894 -0.000024090 4 6 -0.000261533 0.000058027 0.000256088 5 6 0.000184354 0.000044308 0.000226524 6 6 0.000218599 -0.000053474 -0.000300988 7 6 0.000090256 0.000161713 -0.000097643 8 6 -0.000790925 0.001243064 -0.000219904 9 6 -0.000076064 -0.000128674 -0.000321574 10 6 -0.000000460 -0.000064496 0.000001838 11 8 0.000078710 -0.000102988 0.000262713 12 8 -0.000050501 -0.000010286 0.000052929 13 8 -0.000026509 0.000136852 -0.000142517 14 1 0.000005519 -0.000012627 -0.000025281 15 1 -0.000004318 -0.000037066 0.000030092 16 1 0.000111898 0.000002939 0.000050185 17 1 0.000058927 0.000000726 0.000032205 18 1 -0.000160942 0.000061176 0.000204263 19 1 -0.000019263 0.000182711 -0.000081356 20 1 0.000029875 -0.000112173 -0.000039383 21 1 -0.000106887 0.000016307 -0.000014185 22 1 -0.000077632 0.000091041 0.000033263 23 1 0.000097618 0.000016298 0.000007526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243064 RMS 0.000294854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436038 RMS 0.000145891 Search for a saddle point. Step number 38 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 9 10 11 13 19 21 23 25 27 28 30 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06662 -0.00144 0.00349 0.00681 0.00804 Eigenvalues --- 0.00928 0.01122 0.01253 0.01554 0.01917 Eigenvalues --- 0.02378 0.02625 0.02717 0.02911 0.03091 Eigenvalues --- 0.03492 0.03597 0.03691 0.03729 0.03839 Eigenvalues --- 0.03995 0.04205 0.04462 0.04488 0.05177 Eigenvalues --- 0.06512 0.06583 0.06708 0.06993 0.07696 Eigenvalues --- 0.08612 0.09740 0.09861 0.10388 0.11575 Eigenvalues --- 0.12271 0.13168 0.15214 0.15377 0.20444 Eigenvalues --- 0.25119 0.28119 0.28417 0.29702 0.30673 Eigenvalues --- 0.32258 0.32966 0.33104 0.33246 0.33616 Eigenvalues --- 0.33956 0.34447 0.35163 0.35564 0.36226 Eigenvalues --- 0.37952 0.39517 0.47205 0.50900 0.54972 Eigenvalues --- 0.71888 1.20188 1.21443 Eigenvectors required to have negative eigenvalues: R4 R9 R7 D58 R12 1 0.58344 0.58236 -0.14604 -0.13006 -0.12939 R1 R2 D60 D33 D5 1 -0.12571 0.12259 0.12180 -0.11654 0.11425 RFO step: Lambda0=1.595561530D-10 Lambda=-1.45299681D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09370384 RMS(Int)= 0.00299241 Iteration 2 RMS(Cart)= 0.00397921 RMS(Int)= 0.00079317 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00079316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63587 -0.00057 0.00000 -0.01702 -0.01697 2.61890 R2 2.63925 -0.00005 0.00000 0.00424 0.00459 2.64384 R3 2.07773 -0.00001 0.00000 0.00036 0.00036 2.07809 R4 4.10365 -0.00003 0.00000 0.07150 0.07129 4.17494 R5 2.81921 -0.00144 0.00000 -0.03323 -0.03297 2.78623 R6 2.08269 -0.00004 0.00000 0.00005 0.00005 2.08274 R7 2.63529 -0.00019 0.00000 -0.00349 -0.00320 2.63208 R8 2.07777 0.00001 0.00000 -0.00009 -0.00009 2.07768 R9 4.09884 -0.00011 0.00000 -0.04042 -0.04062 4.05822 R10 2.81466 0.00005 0.00000 0.01114 0.01111 2.82577 R11 2.08302 0.00001 0.00000 0.00127 0.00127 2.08429 R12 2.66525 -0.00028 0.00000 -0.01136 -0.01228 2.65296 R13 2.81151 0.00025 0.00000 0.00072 0.00048 2.81199 R14 2.06434 0.00009 0.00000 0.00099 0.00099 2.06533 R15 2.81276 0.00001 0.00000 0.00622 0.00628 2.81903 R16 2.06466 -0.00001 0.00000 0.00179 0.00179 2.06645 R17 2.87595 0.00011 0.00000 0.00369 0.00398 2.87993 R18 2.12830 0.00001 0.00000 -0.00128 -0.00128 2.12701 R19 2.12390 0.00001 0.00000 0.00046 0.00046 2.12436 R20 2.12794 -0.00005 0.00000 0.00149 0.00149 2.12943 R21 2.12409 -0.00003 0.00000 -0.00069 -0.00069 2.12341 R22 2.66345 0.00021 0.00000 0.00780 0.00797 2.67141 R23 2.30651 0.00015 0.00000 0.00026 0.00026 2.30678 R24 2.66374 -0.00003 0.00000 -0.00579 -0.00545 2.65829 R25 2.30648 0.00004 0.00000 -0.00033 -0.00033 2.30615 A1 2.06140 0.00019 0.00000 0.00522 0.00477 2.06617 A2 2.10777 -0.00011 0.00000 -0.00149 -0.00126 2.10650 A3 2.10132 -0.00008 0.00000 -0.00316 -0.00302 2.09830 A4 1.61820 -0.00001 0.00000 0.01090 0.01024 1.62844 A5 2.08889 0.00016 0.00000 0.00354 0.00343 2.09232 A6 2.10365 -0.00009 0.00000 -0.01189 -0.01182 2.09183 A7 1.73978 0.00007 0.00000 -0.01644 -0.01724 1.72254 A8 1.70386 -0.00003 0.00000 -0.01285 -0.01158 1.69229 A9 2.02189 -0.00008 0.00000 0.01505 0.01506 2.03695 A10 2.06175 -0.00019 0.00000 -0.00578 -0.00624 2.05552 A11 2.10083 0.00012 0.00000 0.00084 0.00066 2.10149 A12 2.10766 0.00007 0.00000 -0.00058 -0.00063 2.10703 A13 1.61914 0.00009 0.00000 -0.01121 -0.01153 1.60761 A14 2.08831 -0.00017 0.00000 0.00181 0.00168 2.08999 A15 2.10257 0.00003 0.00000 -0.00096 -0.00096 2.10161 A16 1.74517 -0.00014 0.00000 0.01200 0.01076 1.75593 A17 1.70053 0.00003 0.00000 0.01914 0.02036 1.72090 A18 2.02236 0.00014 0.00000 -0.00844 -0.00835 2.01402 A19 1.87494 -0.00002 0.00000 0.00285 -0.00070 1.87424 A20 1.73630 -0.00003 0.00000 0.04111 0.04241 1.77870 A21 1.56325 0.00011 0.00000 -0.03831 -0.03677 1.52648 A22 1.86742 0.00006 0.00000 -0.00011 -0.00028 1.86714 A23 2.20159 -0.00014 0.00000 0.00078 0.00096 2.20254 A24 2.10001 0.00005 0.00000 -0.00018 0.00002 2.10003 A25 1.87543 0.00000 0.00000 -0.00379 -0.00736 1.86808 A26 1.73783 0.00002 0.00000 -0.02991 -0.02788 1.70995 A27 1.56438 -0.00001 0.00000 0.04530 0.04654 1.61092 A28 1.86661 0.00008 0.00000 0.00557 0.00521 1.87182 A29 2.20098 -0.00010 0.00000 -0.01530 -0.01485 2.18613 A30 2.09986 0.00001 0.00000 0.00067 0.00067 2.10053 A31 1.98074 -0.00008 0.00000 0.00731 0.00590 1.98664 A32 1.87164 0.00006 0.00000 0.00619 0.00661 1.87824 A33 1.92517 0.00000 0.00000 -0.00707 -0.00663 1.91854 A34 1.90482 0.00001 0.00000 -0.00097 -0.00021 1.90461 A35 1.92074 0.00004 0.00000 -0.00315 -0.00312 1.91762 A36 1.85580 -0.00002 0.00000 -0.00263 -0.00283 1.85296 A37 1.98158 0.00010 0.00000 -0.00745 -0.00873 1.97285 A38 1.87376 -0.00008 0.00000 -0.00317 -0.00290 1.87086 A39 1.92284 -0.00002 0.00000 0.00988 0.01035 1.93319 A40 1.90535 0.00000 0.00000 -0.00310 -0.00236 1.90299 A41 1.92047 -0.00002 0.00000 0.00318 0.00318 1.92365 A42 1.85489 0.00001 0.00000 0.00086 0.00067 1.85557 A43 1.90380 -0.00016 0.00000 -0.00241 -0.00314 1.90066 A44 2.35398 -0.00006 0.00000 0.00050 0.00082 2.35481 A45 2.02540 0.00023 0.00000 0.00194 0.00224 2.02764 A46 1.90366 0.00000 0.00000 -0.00491 -0.00523 1.89843 A47 2.35346 -0.00005 0.00000 -0.00668 -0.00654 2.34693 A48 2.02606 0.00006 0.00000 0.01158 0.01174 2.03780 A49 1.88318 0.00002 0.00000 0.00230 0.00200 1.88518 D1 1.19431 0.00003 0.00000 -0.01821 -0.01968 1.17463 D2 -0.59916 -0.00007 0.00000 -0.00618 -0.00631 -0.60547 D3 2.94831 -0.00002 0.00000 -0.02851 -0.02891 2.91940 D4 -1.77740 0.00001 0.00000 -0.02172 -0.02267 -1.80007 D5 2.71231 -0.00009 0.00000 -0.00969 -0.00930 2.70301 D6 -0.02340 -0.00004 0.00000 -0.03202 -0.03191 -0.05530 D7 0.00265 -0.00006 0.00000 -0.02675 -0.02672 -0.02408 D8 -2.96810 -0.00009 0.00000 0.00939 0.00990 -2.95820 D9 2.97501 -0.00004 0.00000 -0.02309 -0.02357 2.95144 D10 0.00427 -0.00008 0.00000 0.01305 0.01305 0.01731 D11 -1.03840 -0.00006 0.00000 0.11623 0.11608 -0.92232 D12 -2.98070 -0.00010 0.00000 0.09897 0.09910 -2.88160 D13 1.19580 -0.00017 0.00000 0.10271 0.10313 1.29893 D14 1.06879 0.00011 0.00000 0.11976 0.11913 1.18792 D15 -0.87351 0.00007 0.00000 0.10249 0.10215 -0.77136 D16 -2.98020 0.00000 0.00000 0.10623 0.10618 -2.87401 D17 3.12778 0.00004 0.00000 0.12807 0.12786 -3.02754 D18 1.18548 -0.00001 0.00000 0.11081 0.11088 1.29636 D19 -0.92121 -0.00008 0.00000 0.11455 0.11491 -0.80629 D20 0.56636 0.00003 0.00000 0.06359 0.06366 0.63001 D21 -1.54123 0.00003 0.00000 0.07432 0.07394 -1.46729 D22 2.72924 0.00007 0.00000 0.06993 0.06936 2.79860 D23 -1.15762 -0.00004 0.00000 0.05972 0.06112 -1.09650 D24 3.01798 -0.00004 0.00000 0.07045 0.07141 3.08939 D25 1.00526 0.00000 0.00000 0.06605 0.06683 1.07209 D26 -2.96275 -0.00002 0.00000 0.07896 0.07960 -2.88315 D27 1.21285 -0.00003 0.00000 0.08969 0.08989 1.30274 D28 -0.79987 0.00001 0.00000 0.08530 0.08531 -0.71456 D29 -1.19827 0.00005 0.00000 -0.02016 -0.01855 -1.21681 D30 0.60195 -0.00009 0.00000 -0.01253 -0.01259 0.58936 D31 -2.94877 -0.00005 0.00000 -0.03562 -0.03524 -2.98400 D32 1.77178 0.00009 0.00000 -0.05630 -0.05516 1.71662 D33 -2.71119 -0.00005 0.00000 -0.04868 -0.04920 -2.76039 D34 0.02128 -0.00001 0.00000 -0.07176 -0.07185 -0.05057 D35 1.03365 -0.00008 0.00000 0.11739 0.11760 1.15125 D36 2.97585 0.00002 0.00000 0.11026 0.11022 3.08607 D37 -1.20045 0.00003 0.00000 0.11688 0.11662 -1.08383 D38 -1.07401 0.00009 0.00000 0.11622 0.11690 -0.95711 D39 0.86819 0.00019 0.00000 0.10909 0.10952 0.97771 D40 2.97507 0.00020 0.00000 0.11571 0.11592 3.09100 D41 -3.13391 -0.00003 0.00000 0.11697 0.11718 -3.01673 D42 -1.19171 0.00007 0.00000 0.10985 0.10980 -1.08191 D43 0.91517 0.00008 0.00000 0.11647 0.11620 1.03137 D44 -0.58291 0.00004 0.00000 0.06961 0.06942 -0.51349 D45 1.52202 0.00004 0.00000 0.07717 0.07747 1.59949 D46 -2.74734 0.00005 0.00000 0.07383 0.07432 -2.67302 D47 1.14527 0.00002 0.00000 0.06410 0.06276 1.20803 D48 -3.03298 0.00001 0.00000 0.07166 0.07081 -2.96217 D49 -1.01915 0.00002 0.00000 0.06832 0.06765 -0.95150 D50 2.94963 0.00002 0.00000 0.09010 0.08944 3.03907 D51 -1.22862 0.00002 0.00000 0.09766 0.09749 -1.13113 D52 0.78520 0.00003 0.00000 0.09432 0.09434 0.87954 D53 0.00298 0.00010 0.00000 -0.13301 -0.13237 -0.12940 D54 -1.84955 0.00005 0.00000 -0.10013 -0.10023 -1.94979 D55 1.79662 0.00004 0.00000 -0.08331 -0.08397 1.71265 D56 1.85391 0.00008 0.00000 -0.08565 -0.08493 1.76898 D57 0.00138 0.00003 0.00000 -0.05277 -0.05279 -0.05141 D58 -2.63563 0.00002 0.00000 -0.03595 -0.03653 -2.67216 D59 -1.78906 0.00005 0.00000 -0.08477 -0.08359 -1.87265 D60 2.64160 0.00000 0.00000 -0.05189 -0.05145 2.59015 D61 0.00458 -0.00002 0.00000 -0.03507 -0.03519 -0.03060 D62 1.93899 -0.00007 0.00000 0.07819 0.07557 2.01457 D63 -1.20503 -0.00005 0.00000 0.09439 0.09229 -1.11274 D64 -0.00924 -0.00006 0.00000 0.05888 0.05919 0.04996 D65 3.12993 -0.00004 0.00000 0.07509 0.07591 -3.07734 D66 -2.68445 0.00004 0.00000 0.05773 0.05762 -2.62684 D67 0.45471 0.00006 0.00000 0.07394 0.07434 0.52905 D68 -1.94223 -0.00003 0.00000 0.04466 0.04724 -1.89499 D69 1.20150 0.00000 0.00000 0.05155 0.05375 1.25525 D70 0.00690 0.00000 0.00000 0.03041 0.02988 0.03679 D71 -3.13255 0.00003 0.00000 0.03730 0.03639 -3.09616 D72 2.67900 -0.00002 0.00000 0.00910 0.00909 2.68809 D73 -0.46046 0.00000 0.00000 0.01599 0.01560 -0.44486 D74 0.01086 0.00000 0.00000 -0.08786 -0.08778 -0.07692 D75 2.10056 -0.00004 0.00000 -0.09889 -0.09866 2.00190 D76 -2.15331 -0.00004 0.00000 -0.09784 -0.09741 -2.25072 D77 -2.07525 -0.00002 0.00000 -0.09974 -0.09988 -2.17513 D78 0.01446 -0.00006 0.00000 -0.11077 -0.11076 -0.09630 D79 2.04377 -0.00006 0.00000 -0.10973 -0.10951 1.93426 D80 2.17769 -0.00003 0.00000 -0.09422 -0.09459 2.08310 D81 -2.01579 -0.00007 0.00000 -0.10525 -0.10546 -2.12125 D82 0.01352 -0.00007 0.00000 -0.10420 -0.10421 -0.09069 D83 0.01355 0.00006 0.00000 -0.03962 -0.04031 -0.02677 D84 -3.12613 0.00004 0.00000 -0.05240 -0.05350 3.10355 D85 -0.01268 -0.00004 0.00000 0.00659 0.00748 -0.00520 D86 3.12722 -0.00006 0.00000 0.00113 0.00226 3.12949 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.346262 0.001800 NO RMS Displacement 0.093758 0.001200 NO Predicted change in Energy=-5.141629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480263 2.014943 0.540202 2 6 0 0.771224 1.402610 -0.668518 3 6 0 0.344307 1.211137 1.677208 4 6 0 0.481550 -0.165838 1.518762 5 6 0 -1.188938 0.388786 -0.772706 6 6 0 -1.366937 -0.305271 0.434564 7 6 0 1.437759 -0.704144 0.502931 8 6 0 1.639965 0.211689 -0.698284 9 6 0 -0.951261 -0.631473 -1.829517 10 6 0 -1.312492 -1.762324 0.119277 11 8 0 -1.055749 -1.918845 -1.254918 12 8 0 -1.445759 -2.784059 0.773174 13 8 0 -0.686715 -0.593269 -3.020588 14 1 0 0.206047 3.079191 0.578642 15 1 0 0.677668 1.971124 -1.608064 16 1 0 -0.052378 1.632201 2.612175 17 1 0 0.238072 -0.850382 2.348601 18 1 0 -1.622342 1.358663 -1.029573 19 1 0 -1.946464 0.053792 1.289555 20 1 0 2.426736 -0.862653 1.016449 21 1 0 1.098455 -1.718579 0.157187 22 1 0 2.705890 0.577091 -0.706489 23 1 0 1.495822 -0.362769 -1.653181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385862 0.000000 3 C 1.399060 2.391935 0.000000 4 C 2.390269 2.707053 1.392839 0.000000 5 C 2.674761 2.209283 3.004860 2.889458 0.000000 6 C 2.967608 2.950488 2.602310 2.147517 1.403887 7 C 2.882988 2.500995 2.498573 1.495333 3.117897 8 C 2.475981 1.474412 2.884543 2.529772 2.835417 9 C 3.829927 2.907295 4.167833 3.671612 1.488041 10 C 4.202248 3.870310 3.743475 2.779553 2.331989 11 O 4.588733 3.835852 4.511575 3.623482 2.361234 12 O 5.176317 4.951938 4.470258 3.335491 3.538735 13 O 4.565505 3.411943 5.136943 4.706723 2.503923 14 H 1.099680 2.164661 2.171540 3.389681 3.318194 15 H 2.157763 1.102138 3.388470 3.792376 2.585698 16 H 2.173308 3.390277 1.099462 2.171077 3.780909 17 H 3.396917 3.803055 2.170695 1.102957 3.648897 18 H 2.704782 2.421043 3.349050 3.639296 1.092923 19 H 3.208838 3.610981 2.595641 2.448677 2.222383 20 H 3.506583 3.272805 3.012262 2.126410 4.223775 21 H 3.803689 3.245103 3.385623 2.155334 3.246206 22 H 2.928322 2.103772 3.414835 3.232859 3.899940 23 H 3.390546 2.147363 3.859360 3.335979 2.923698 6 7 8 9 10 6 C 0.000000 7 C 2.833741 0.000000 8 C 3.254543 1.523994 0.000000 9 C 2.324920 3.339612 2.950433 0.000000 10 C 1.491768 2.971669 3.644466 2.281909 0.000000 11 O 2.356863 3.283765 3.480789 1.413651 1.406707 12 O 2.503050 3.565635 4.545480 3.413525 1.220362 13 O 3.533231 4.115929 3.384448 1.220694 3.408377 14 H 3.734919 3.979506 3.450975 4.572485 5.094826 15 H 3.678956 3.491576 2.202119 3.078305 4.569801 16 H 3.197476 3.482517 3.980078 5.065653 4.396047 17 H 2.556704 2.206157 3.518069 4.349609 2.864572 18 H 2.231054 3.995992 3.473895 2.247421 3.340123 19 H 1.093521 3.556150 4.103523 3.344940 2.251610 20 H 3.878301 1.125567 2.171067 4.423101 3.949196 21 H 2.855265 1.124164 2.179679 3.054526 2.411642 22 H 4.320704 2.170810 1.126846 4.012053 4.722514 23 H 3.543639 2.183742 1.123658 2.468099 3.603746 11 12 13 14 15 11 O 0.000000 12 O 2.239165 0.000000 13 O 2.238510 4.446160 0.000000 14 H 5.471237 6.094588 5.219047 0.000000 15 H 4.273325 5.726343 3.229997 2.496383 0.000000 16 H 5.345193 4.982649 6.089591 2.509147 4.296307 17 H 3.975038 3.009379 5.454313 4.309910 4.879482 18 H 3.333746 4.521418 2.941016 2.981540 2.449450 19 H 3.340510 2.927585 4.536848 3.780442 4.354128 20 H 4.289796 4.329804 5.105273 4.545467 4.240000 21 H 2.583552 2.826254 3.814631 4.898226 4.111823 22 H 4.547571 5.542826 4.270195 3.763147 2.621040 23 H 3.015046 4.516940 2.585808 4.300191 2.473554 16 17 18 19 20 16 H 0.000000 17 H 2.513375 0.000000 18 H 3.975165 4.444443 0.000000 19 H 2.797903 2.590618 2.680690 0.000000 20 H 3.862208 2.562232 5.051285 4.476531 0.000000 21 H 4.310350 2.509247 4.275576 3.700687 1.798686 22 H 4.442390 4.178681 4.410082 5.089442 2.262588 23 H 4.956823 4.223027 3.615960 4.547807 2.871133 21 22 23 21 H 0.000000 22 H 2.932556 0.000000 23 H 2.296422 1.801063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378640 0.378693 -0.740174 2 6 0 -1.564502 1.251032 -0.035321 3 6 0 -2.196551 -0.996249 -0.556468 4 6 0 -1.183136 -1.407179 0.306161 5 6 0 0.253512 0.644595 -1.134407 6 6 0 0.346596 -0.753782 -1.052082 7 6 0 -0.853325 -0.582847 1.509375 8 6 0 -1.125561 0.905774 1.329236 9 6 0 1.332475 1.203243 -0.275328 10 6 0 1.529110 -1.068896 -0.199008 11 8 0 2.094519 0.136810 0.254216 12 8 0 2.076150 -2.100155 0.156710 13 8 0 1.672064 2.326563 0.060717 14 1 0 -3.038327 0.747892 -1.538799 15 1 0 -1.536631 2.318152 -0.309524 16 1 0 -2.697743 -1.717261 -1.218106 17 1 0 -0.902497 -2.471873 0.370826 18 1 0 -0.127756 1.217192 -1.983670 19 1 0 0.020764 -1.454709 -1.825596 20 1 0 -1.471179 -0.969609 2.367031 21 1 0 0.220732 -0.742411 1.800384 22 1 0 -1.949210 1.216485 2.032688 23 1 0 -0.219886 1.504090 1.619712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232779 0.8785495 0.6729869 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4632879107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998060 0.043664 0.001513 -0.044363 Ang= 7.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.494120411218E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 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 -0.002462929 0.004307913 0.004687290 2 6 -0.003769783 0.007649437 -0.005194351 3 6 -0.001774110 -0.000929495 -0.000621702 4 6 0.006529446 -0.000771725 0.001147273 5 6 -0.001433957 0.001158712 -0.003468646 6 6 -0.004807376 -0.002507634 0.001154228 7 6 -0.001313436 -0.000541008 0.001396622 8 6 0.004991797 -0.008924414 0.001469140 9 6 0.000897623 -0.000174392 0.000627442 10 6 0.000164442 0.002257576 0.000845174 11 8 0.001067389 0.000234469 -0.002062313 12 8 0.000376013 0.000062988 -0.001052064 13 8 -0.001369916 -0.000939809 0.001043452 14 1 -0.000387521 0.000126199 0.000317588 15 1 0.000647078 -0.000317864 -0.000985804 16 1 0.001323427 0.000419010 0.000410080 17 1 -0.001109296 -0.000129631 -0.000754115 18 1 0.001366020 0.000086991 0.000229376 19 1 0.000955389 -0.000701032 0.000855097 20 1 -0.000226391 0.000457662 0.000262973 21 1 0.000099995 0.000006020 0.000031053 22 1 0.000534467 -0.000393123 -0.000302211 23 1 -0.000298370 -0.000436848 -0.000035581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008924414 RMS 0.002348596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010134137 RMS 0.001174191 Search for a saddle point. Step number 39 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 13 14 18 21 25 27 31 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06687 0.00156 0.00236 0.00656 0.00791 Eigenvalues --- 0.00981 0.01136 0.01376 0.01588 0.01910 Eigenvalues --- 0.02401 0.02621 0.02714 0.02920 0.03188 Eigenvalues --- 0.03508 0.03599 0.03709 0.03729 0.03850 Eigenvalues --- 0.03998 0.04218 0.04495 0.04503 0.05130 Eigenvalues --- 0.06522 0.06586 0.06716 0.07007 0.07705 Eigenvalues --- 0.08638 0.09712 0.09822 0.10370 0.11600 Eigenvalues --- 0.12459 0.13199 0.15191 0.15460 0.20388 Eigenvalues --- 0.25108 0.28273 0.28516 0.29746 0.30781 Eigenvalues --- 0.32288 0.32958 0.33105 0.33248 0.33643 Eigenvalues --- 0.33973 0.34483 0.35186 0.35578 0.36262 Eigenvalues --- 0.38122 0.39606 0.47655 0.50963 0.55029 Eigenvalues --- 0.72036 1.20185 1.21481 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R1 1 0.58164 0.58130 -0.14263 -0.13272 -0.12849 R12 R2 D60 D33 D30 1 -0.12813 0.12275 0.12250 -0.11533 -0.11318 RFO step: Lambda0=3.574138202D-05 Lambda=-1.60529810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05178202 RMS(Int)= 0.00088965 Iteration 2 RMS(Cart)= 0.00115931 RMS(Int)= 0.00024333 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00024333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61890 0.00597 0.00000 0.01931 0.01925 2.63815 R2 2.64384 0.00144 0.00000 -0.00466 -0.00457 2.63927 R3 2.07809 0.00023 0.00000 -0.00057 -0.00057 2.07753 R4 4.17494 0.00070 0.00000 -0.07787 -0.07799 4.09695 R5 2.78623 0.01013 0.00000 0.02942 0.02957 2.81580 R6 2.08274 0.00062 0.00000 -0.00009 -0.00009 2.08265 R7 2.63208 0.00180 0.00000 0.00295 0.00310 2.63518 R8 2.07768 0.00003 0.00000 0.00019 0.00019 2.07787 R9 4.05822 0.00274 0.00000 0.04775 0.04771 4.10593 R10 2.82577 -0.00155 0.00000 -0.01032 -0.01035 2.81542 R11 2.08429 -0.00024 0.00000 -0.00123 -0.00123 2.08305 R12 2.65296 0.00325 0.00000 0.01342 0.01308 2.66604 R13 2.81199 -0.00018 0.00000 0.00158 0.00145 2.81344 R14 2.06533 -0.00052 0.00000 -0.00017 -0.00017 2.06516 R15 2.81903 -0.00113 0.00000 -0.00794 -0.00789 2.81115 R16 2.06645 -0.00007 0.00000 -0.00226 -0.00226 2.06420 R17 2.87993 -0.00042 0.00000 -0.00406 -0.00391 2.87602 R18 2.12701 -0.00014 0.00000 0.00084 0.00084 2.12785 R19 2.12436 -0.00005 0.00000 0.00004 0.00004 2.12441 R20 2.12943 0.00038 0.00000 -0.00103 -0.00103 2.12840 R21 2.12341 0.00029 0.00000 0.00010 0.00010 2.12350 R22 2.67141 -0.00170 0.00000 -0.00767 -0.00763 2.66379 R23 2.30678 -0.00134 0.00000 -0.00030 -0.00030 2.30648 R24 2.65829 0.00080 0.00000 0.00557 0.00572 2.66401 R25 2.30615 -0.00066 0.00000 0.00022 0.00022 2.30637 A1 2.06617 -0.00179 0.00000 -0.00468 -0.00471 2.06147 A2 2.10650 0.00120 0.00000 0.00147 0.00148 2.10798 A3 2.09830 0.00061 0.00000 0.00310 0.00310 2.10141 A4 1.62844 0.00027 0.00000 -0.00054 -0.00069 1.62775 A5 2.09232 -0.00125 0.00000 -0.00823 -0.00830 2.08401 A6 2.09183 0.00082 0.00000 0.01014 0.01005 2.10188 A7 1.72254 -0.00068 0.00000 0.01729 0.01713 1.73967 A8 1.69229 0.00002 0.00000 0.00825 0.00864 1.70093 A9 2.03695 0.00056 0.00000 -0.01099 -0.01115 2.02580 A10 2.05552 0.00150 0.00000 0.00634 0.00634 2.06186 A11 2.10149 -0.00105 0.00000 -0.00036 -0.00067 2.10082 A12 2.10703 -0.00033 0.00000 0.00045 0.00018 2.10721 A13 1.60761 -0.00073 0.00000 0.00011 0.00010 1.60771 A14 2.08999 0.00132 0.00000 0.00324 0.00318 2.09317 A15 2.10161 -0.00010 0.00000 0.00258 0.00239 2.10400 A16 1.75593 0.00036 0.00000 -0.01208 -0.01244 1.74349 A17 1.72090 -0.00007 0.00000 -0.01528 -0.01496 1.70594 A18 2.01402 -0.00100 0.00000 0.00537 0.00524 2.01926 A19 1.87424 -0.00017 0.00000 0.00602 0.00501 1.87925 A20 1.77870 0.00062 0.00000 -0.01861 -0.01827 1.76043 A21 1.52648 -0.00051 0.00000 0.02569 0.02620 1.55267 A22 1.86714 -0.00058 0.00000 -0.00179 -0.00181 1.86532 A23 2.20254 0.00061 0.00000 -0.00421 -0.00434 2.19820 A24 2.10003 0.00006 0.00000 -0.00233 -0.00227 2.09776 A25 1.86808 0.00017 0.00000 0.00288 0.00183 1.86991 A26 1.70995 -0.00012 0.00000 0.01320 0.01394 1.72389 A27 1.61092 -0.00043 0.00000 -0.03657 -0.03624 1.57468 A28 1.87182 -0.00084 0.00000 -0.00283 -0.00308 1.86874 A29 2.18613 0.00067 0.00000 0.01086 0.01093 2.19706 A30 2.10053 0.00040 0.00000 0.00504 0.00495 2.10548 A31 1.98664 0.00121 0.00000 -0.00286 -0.00310 1.98354 A32 1.87824 -0.00066 0.00000 -0.00336 -0.00326 1.87498 A33 1.91854 -0.00029 0.00000 0.00318 0.00322 1.92176 A34 1.90461 -0.00018 0.00000 0.00046 0.00062 1.90524 A35 1.91762 -0.00044 0.00000 0.00138 0.00135 1.91897 A36 1.85296 0.00029 0.00000 0.00138 0.00135 1.85431 A37 1.97285 -0.00062 0.00000 0.00647 0.00638 1.97923 A38 1.87086 0.00055 0.00000 0.00018 0.00014 1.87101 A39 1.93319 0.00023 0.00000 -0.00715 -0.00708 1.92612 A40 1.90299 -0.00010 0.00000 0.00140 0.00158 1.90457 A41 1.92365 0.00012 0.00000 -0.00209 -0.00222 1.92143 A42 1.85557 -0.00014 0.00000 0.00111 0.00109 1.85666 A43 1.90066 0.00084 0.00000 0.00378 0.00339 1.90405 A44 2.35481 0.00061 0.00000 -0.00170 -0.00155 2.35326 A45 2.02764 -0.00145 0.00000 -0.00192 -0.00177 2.02588 A46 1.89843 0.00074 0.00000 0.00450 0.00441 1.90284 A47 2.34693 0.00066 0.00000 0.00670 0.00674 2.35366 A48 2.03780 -0.00139 0.00000 -0.01116 -0.01112 2.02668 A49 1.88518 -0.00015 0.00000 -0.00141 -0.00156 1.88362 D1 1.17463 0.00023 0.00000 0.02060 0.02020 1.19484 D2 -0.60547 0.00109 0.00000 0.00223 0.00219 -0.60329 D3 2.91940 0.00055 0.00000 0.03150 0.03152 2.95092 D4 -1.80007 0.00003 0.00000 0.02102 0.02074 -1.77933 D5 2.70301 0.00089 0.00000 0.00264 0.00272 2.70573 D6 -0.05530 0.00035 0.00000 0.03192 0.03206 -0.02325 D7 -0.02408 0.00037 0.00000 0.01335 0.01338 -0.01069 D8 -2.95820 -0.00026 0.00000 -0.02108 -0.02094 -2.97914 D9 2.95144 0.00063 0.00000 0.01278 0.01269 2.96413 D10 0.01731 0.00001 0.00000 -0.02165 -0.02163 -0.00431 D11 -0.92232 0.00006 0.00000 -0.06094 -0.06108 -0.98340 D12 -2.88160 0.00049 0.00000 -0.05321 -0.05309 -2.93469 D13 1.29893 0.00049 0.00000 -0.05509 -0.05491 1.24403 D14 1.18792 -0.00127 0.00000 -0.06674 -0.06696 1.12096 D15 -0.77136 -0.00084 0.00000 -0.05901 -0.05898 -0.83034 D16 -2.87401 -0.00084 0.00000 -0.06089 -0.06079 -2.93480 D17 -3.02754 -0.00083 0.00000 -0.07231 -0.07242 -3.09996 D18 1.29636 -0.00040 0.00000 -0.06458 -0.06443 1.23193 D19 -0.80629 -0.00040 0.00000 -0.06645 -0.06624 -0.87254 D20 0.63001 -0.00055 0.00000 -0.02213 -0.02211 0.60790 D21 -1.46729 -0.00041 0.00000 -0.02790 -0.02807 -1.49535 D22 2.79860 -0.00068 0.00000 -0.02557 -0.02575 2.77285 D23 -1.09650 -0.00015 0.00000 -0.02995 -0.02949 -1.12599 D24 3.08939 -0.00002 0.00000 -0.03573 -0.03545 3.05394 D25 1.07209 -0.00028 0.00000 -0.03340 -0.03314 1.03895 D26 -2.88315 0.00005 0.00000 -0.04600 -0.04567 -2.92882 D27 1.30274 0.00018 0.00000 -0.05177 -0.05163 1.25111 D28 -0.71456 -0.00008 0.00000 -0.04944 -0.04932 -0.76388 D29 -1.21681 0.00003 0.00000 0.01869 0.01912 -1.19769 D30 0.58936 0.00024 0.00000 0.00525 0.00523 0.59459 D31 -2.98400 0.00057 0.00000 0.03611 0.03620 -2.94780 D32 1.71662 0.00057 0.00000 0.05314 0.05347 1.77009 D33 -2.76039 0.00078 0.00000 0.03970 0.03958 -2.72081 D34 -0.05057 0.00111 0.00000 0.07055 0.07055 0.01998 D35 1.15125 0.00052 0.00000 -0.06292 -0.06266 1.08859 D36 3.08607 -0.00038 0.00000 -0.06017 -0.06012 3.02595 D37 -1.08383 -0.00008 0.00000 -0.06017 -0.06020 -1.14403 D38 -0.95711 -0.00072 0.00000 -0.06442 -0.06407 -1.02118 D39 0.97771 -0.00162 0.00000 -0.06167 -0.06153 0.91618 D40 3.09100 -0.00131 0.00000 -0.06167 -0.06161 3.02939 D41 -3.01673 0.00026 0.00000 -0.06232 -0.06215 -3.07889 D42 -1.08191 -0.00064 0.00000 -0.05958 -0.05962 -1.14153 D43 1.03137 -0.00033 0.00000 -0.05957 -0.05969 0.97168 D44 -0.51349 0.00016 0.00000 -0.02494 -0.02500 -0.53849 D45 1.59949 0.00024 0.00000 -0.02855 -0.02846 1.57103 D46 -2.67302 0.00008 0.00000 -0.02711 -0.02699 -2.70001 D47 1.20803 -0.00012 0.00000 -0.03124 -0.03157 1.17646 D48 -2.96217 -0.00003 0.00000 -0.03485 -0.03503 -2.99720 D49 -0.95150 -0.00020 0.00000 -0.03341 -0.03356 -0.98506 D50 3.03907 -0.00033 0.00000 -0.05367 -0.05387 2.98520 D51 -1.13113 -0.00025 0.00000 -0.05728 -0.05733 -1.18846 D52 0.87954 -0.00041 0.00000 -0.05584 -0.05586 0.82368 D53 -0.12940 -0.00050 0.00000 0.06904 0.06938 -0.06002 D54 -1.94979 -0.00011 0.00000 0.05424 0.05427 -1.89552 D55 1.71265 -0.00059 0.00000 0.02841 0.02824 1.74089 D56 1.76898 -0.00012 0.00000 0.04977 0.05005 1.81903 D57 -0.05141 0.00027 0.00000 0.03497 0.03494 -0.01647 D58 -2.67216 -0.00021 0.00000 0.00915 0.00891 -2.66325 D59 -1.87265 0.00002 0.00000 0.03228 0.03276 -1.83989 D60 2.59015 0.00042 0.00000 0.01748 0.01765 2.60780 D61 -0.03060 -0.00006 0.00000 -0.00834 -0.00838 -0.03898 D62 2.01457 -0.00037 0.00000 -0.04356 -0.04437 1.97020 D63 -1.11274 -0.00052 0.00000 -0.05898 -0.05962 -1.17235 D64 0.04996 -0.00024 0.00000 -0.04180 -0.04172 0.00824 D65 -3.07734 -0.00039 0.00000 -0.05722 -0.05697 -3.13431 D66 -2.62684 -0.00058 0.00000 -0.02488 -0.02490 -2.65174 D67 0.52905 -0.00073 0.00000 -0.04030 -0.04015 0.48890 D68 -1.89499 -0.00009 0.00000 -0.02442 -0.02370 -1.91869 D69 1.25525 -0.00021 0.00000 -0.03097 -0.03034 1.22491 D70 0.03679 -0.00017 0.00000 -0.01699 -0.01718 0.01960 D71 -3.09616 -0.00029 0.00000 -0.02354 -0.02382 -3.11998 D72 2.68809 0.00040 0.00000 0.00956 0.00951 2.69761 D73 -0.44486 0.00028 0.00000 0.00301 0.00288 -0.44198 D74 -0.07692 -0.00016 0.00000 0.02979 0.02986 -0.04707 D75 2.00190 0.00007 0.00000 0.03505 0.03519 2.03709 D76 -2.25072 -0.00009 0.00000 0.03602 0.03616 -2.21456 D77 -2.17513 0.00001 0.00000 0.03564 0.03560 -2.13952 D78 -0.09630 0.00024 0.00000 0.04090 0.04093 -0.05537 D79 1.93426 0.00008 0.00000 0.04187 0.04191 1.97617 D80 2.08310 0.00001 0.00000 0.03294 0.03286 2.11597 D81 -2.12125 0.00024 0.00000 0.03820 0.03819 -2.08306 D82 -0.09069 0.00008 0.00000 0.03917 0.03917 -0.05152 D83 -0.02677 0.00011 0.00000 0.03100 0.03083 0.00407 D84 3.10355 0.00025 0.00000 0.04315 0.04286 -3.13677 D85 -0.00520 -0.00001 0.00000 -0.00946 -0.00917 -0.01437 D86 3.12949 0.00009 0.00000 -0.00414 -0.00385 3.12564 Item Value Threshold Converged? Maximum Force 0.010134 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.193054 0.001800 NO RMS Displacement 0.051768 0.001200 NO Predicted change in Energy=-9.205407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470727 2.014835 0.523124 2 6 0 0.750157 1.368378 -0.682265 3 6 0 0.343109 1.234392 1.674312 4 6 0 0.489156 -0.146996 1.551798 5 6 0 -1.195053 0.414625 -0.764632 6 6 0 -1.360823 -0.323699 0.426070 7 6 0 1.447707 -0.707967 0.558744 8 6 0 1.621725 0.159810 -0.679371 9 6 0 -0.977787 -0.571984 -1.858228 10 6 0 -1.269077 -1.763505 0.063467 11 8 0 -1.025907 -1.874205 -1.320718 12 8 0 -1.357162 -2.813583 0.679216 13 8 0 -0.778033 -0.494628 -3.059819 14 1 0 0.200799 3.080420 0.540632 15 1 0 0.682311 1.914303 -1.637236 16 1 0 -0.024777 1.679785 2.609899 17 1 0 0.219693 -0.815086 2.386137 18 1 0 -1.641018 1.388080 -0.983237 19 1 0 -1.929621 -0.005620 1.302696 20 1 0 2.442139 -0.818722 1.075208 21 1 0 1.131687 -1.744447 0.259347 22 1 0 2.688209 0.518143 -0.731894 23 1 0 1.446562 -0.450708 -1.606359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396048 0.000000 3 C 1.396643 2.395224 0.000000 4 C 2.394165 2.712106 1.394480 0.000000 5 C 2.644581 2.168010 2.997734 2.918531 0.000000 6 C 2.971992 2.923657 2.624718 2.172766 1.410806 7 C 2.892994 2.517517 2.497477 1.489854 3.161600 8 C 2.492370 1.490059 2.886072 2.520905 2.829565 9 C 3.802717 2.851961 4.181699 3.736418 1.488810 10 C 4.184979 3.800278 3.765814 2.814181 2.331411 11 O 4.556786 3.751849 4.528553 3.678317 2.361480 12 O 5.165187 4.876805 4.501916 3.358716 3.540099 13 O 4.549097 3.385102 5.163184 4.795167 2.503703 14 H 1.099381 2.174479 2.171014 3.394381 3.280027 15 H 2.173023 1.102092 3.397600 3.802132 2.556358 16 H 2.170809 3.396446 1.099562 2.172748 3.789147 17 H 3.397394 3.803157 2.173083 1.102305 3.666202 18 H 2.668597 2.410122 3.320083 3.649727 1.092835 19 H 3.232900 3.606820 2.615537 2.435677 2.233840 20 H 3.495756 3.276419 2.996687 2.119552 4.258559 21 H 3.826049 3.274428 3.390791 2.152934 3.335242 22 H 2.955062 2.116934 3.435453 3.239367 3.884779 23 H 3.400861 2.155923 3.849672 3.314035 2.904382 6 7 8 9 10 6 C 0.000000 7 C 2.837800 0.000000 8 C 3.217356 1.521923 0.000000 9 C 2.329460 3.426845 2.946640 0.000000 10 C 1.487595 2.956413 3.550731 2.279800 0.000000 11 O 2.359557 3.318321 3.399780 1.409615 1.409736 12 O 2.502722 3.509334 4.422736 3.406951 1.220479 13 O 3.538402 4.253637 3.442914 1.220535 3.406771 14 H 3.746974 3.988356 3.469495 4.525886 5.084469 15 H 3.666100 3.504920 2.208676 2.997730 4.497397 16 H 3.250858 3.475170 3.980024 5.093413 4.459691 17 H 2.565415 2.204282 3.509054 4.416751 2.917315 18 H 2.234915 4.038730 3.499496 2.246627 3.341619 19 H 1.092327 3.528895 4.070383 3.349358 2.249925 20 H 3.889595 1.126009 2.170058 4.512408 3.960980 21 H 2.873835 1.124188 2.178882 3.210712 2.408817 22 H 4.294677 2.169778 1.126299 3.987046 4.636662 23 H 3.468186 2.180334 1.123709 2.440413 3.447674 11 12 13 14 15 11 O 0.000000 12 O 2.234255 0.000000 13 O 2.233640 4.437716 0.000000 14 H 5.433023 6.098009 5.167429 0.000000 15 H 4.167852 5.646088 3.155836 2.516900 0.000000 16 H 5.392853 5.068841 6.118919 2.508890 4.311975 17 H 4.051423 3.064970 5.545862 4.310593 4.883760 18 H 3.336879 4.527504 2.932836 2.928904 2.470321 19 H 3.345237 2.932762 4.538372 3.826627 4.376242 20 H 4.345325 4.309405 5.250999 4.529093 4.233648 21 H 2.677434 2.741115 4.028143 4.921891 4.145530 22 H 4.456984 5.427399 4.296484 3.791015 2.606249 23 H 2.867236 4.320637 2.657686 4.316290 2.485621 16 17 18 19 20 16 H 0.000000 17 H 2.516787 0.000000 18 H 3.950691 4.434960 0.000000 19 H 2.859686 2.539415 2.692802 0.000000 20 H 3.831904 2.580275 5.077336 4.452547 0.000000 21 H 4.311365 2.493728 4.364016 3.672016 1.799967 22 H 4.458395 4.194424 4.422915 5.073287 2.261277 23 H 4.947795 4.192613 3.647269 4.478763 2.883992 21 22 23 21 H 0.000000 22 H 2.919698 0.000000 23 H 2.292110 1.801402 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334627 0.582898 -0.705821 2 6 0 -1.434253 1.327961 0.057826 3 6 0 -2.274123 -0.809878 -0.621408 4 6 0 -1.309444 -1.376956 0.210692 5 6 0 0.276992 0.687000 -1.108827 6 6 0 0.307962 -0.723257 -1.084523 7 6 0 -0.919986 -0.689203 1.473619 8 6 0 -1.024008 0.827375 1.399984 9 6 0 1.396228 1.158769 -0.247841 10 6 0 1.458305 -1.120107 -0.228860 11 8 0 2.083890 0.041508 0.267779 12 8 0 1.949586 -2.183405 0.114083 13 8 0 1.822043 2.252398 0.087366 14 1 0 -2.960997 1.067364 -1.468443 15 1 0 -1.323617 2.411642 -0.109513 16 1 0 -2.855764 -1.434591 -1.314564 17 1 0 -1.102417 -2.458962 0.172263 18 1 0 -0.079475 1.306719 -1.935366 19 1 0 -0.052025 -1.385273 -1.875296 20 1 0 -1.600450 -1.067276 2.287207 21 1 0 0.122104 -0.988191 1.771032 22 1 0 -1.798091 1.180403 2.138032 23 1 0 -0.051703 1.296552 1.711783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204097 0.8794022 0.6744412 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4441128178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999242 -0.025937 -0.000905 0.029015 Ang= -4.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503056745711E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 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 0.000235863 -0.000676132 -0.001132604 2 6 -0.000400945 -0.000019807 0.001312944 3 6 -0.000019506 0.000079052 -0.000370101 4 6 -0.000229238 0.000149523 -0.000221491 5 6 -0.000054079 0.000099947 0.000379687 6 6 0.000420430 0.000082606 -0.000460595 7 6 0.000007711 -0.000215860 0.000078534 8 6 -0.000210713 0.000504240 0.000161623 9 6 0.000103778 0.000141475 0.000070147 10 6 0.000080551 0.000151382 -0.000123338 11 8 0.000222691 0.000108547 0.000081338 12 8 0.000033108 -0.000060299 0.000034695 13 8 -0.000185423 -0.000025611 -0.000062529 14 1 0.000049511 -0.000006917 -0.000033287 15 1 0.000206082 -0.000119675 0.000017072 16 1 0.000124866 -0.000009943 0.000051445 17 1 -0.000204895 0.000119576 0.000063545 18 1 0.000064565 0.000046676 0.000168321 19 1 -0.000155041 -0.000277700 0.000049727 20 1 0.000006085 0.000116001 0.000051001 21 1 0.000126395 -0.000113859 0.000035548 22 1 0.000023126 -0.000098437 -0.000161859 23 1 -0.000244920 0.000025214 0.000010179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312944 RMS 0.000282146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334613 RMS 0.000150803 Search for a saddle point. Step number 40 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 10 11 13 19 21 23 24 25 26 27 28 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06768 0.00130 0.00391 0.00726 0.00813 Eigenvalues --- 0.00966 0.01142 0.01379 0.01584 0.01908 Eigenvalues --- 0.02411 0.02606 0.02719 0.02920 0.03183 Eigenvalues --- 0.03517 0.03600 0.03708 0.03729 0.03838 Eigenvalues --- 0.04015 0.04221 0.04479 0.04533 0.05108 Eigenvalues --- 0.06524 0.06588 0.06734 0.07006 0.07700 Eigenvalues --- 0.08637 0.09748 0.09858 0.10397 0.11619 Eigenvalues --- 0.12484 0.13204 0.15217 0.15483 0.20543 Eigenvalues --- 0.25150 0.28320 0.28581 0.29782 0.30854 Eigenvalues --- 0.32350 0.32998 0.33110 0.33251 0.33645 Eigenvalues --- 0.34012 0.34505 0.35207 0.35582 0.36347 Eigenvalues --- 0.38172 0.39691 0.47705 0.51142 0.55167 Eigenvalues --- 0.72175 1.20192 1.21493 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R12 1 0.58610 0.57963 -0.14393 -0.13182 -0.12881 R1 R2 D60 D30 D33 1 -0.12785 0.12297 0.12020 -0.11461 -0.11443 RFO step: Lambda0=3.586741045D-07 Lambda=-3.02419139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05091827 RMS(Int)= 0.00090782 Iteration 2 RMS(Cart)= 0.00121185 RMS(Int)= 0.00027576 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00027576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 -0.00133 0.00000 -0.00750 -0.00738 2.63077 R2 2.63927 -0.00015 0.00000 0.00047 0.00066 2.63994 R3 2.07753 -0.00002 0.00000 0.00036 0.00036 2.07789 R4 4.09695 -0.00033 0.00000 0.00802 0.00799 4.10494 R5 2.81580 -0.00048 0.00000 -0.00216 -0.00219 2.81361 R6 2.08265 -0.00009 0.00000 0.00049 0.00049 2.08314 R7 2.63518 -0.00015 0.00000 -0.00175 -0.00169 2.63350 R8 2.07787 0.00000 0.00000 -0.00025 -0.00025 2.07762 R9 4.10593 -0.00034 0.00000 -0.00399 -0.00407 4.10186 R10 2.81542 -0.00011 0.00000 0.00173 0.00173 2.81715 R11 2.08305 0.00003 0.00000 -0.00006 -0.00006 2.08300 R12 2.66604 -0.00048 0.00000 -0.00428 -0.00449 2.66155 R13 2.81344 -0.00012 0.00000 -0.00252 -0.00252 2.81092 R14 2.06516 -0.00002 0.00000 -0.00046 -0.00046 2.06470 R15 2.81115 -0.00011 0.00000 0.00309 0.00307 2.81421 R16 2.06420 0.00004 0.00000 0.00088 0.00088 2.06507 R17 2.87602 -0.00005 0.00000 0.00074 0.00071 2.87673 R18 2.12785 0.00002 0.00000 0.00023 0.00023 2.12808 R19 2.12441 0.00006 0.00000 -0.00044 -0.00044 2.12396 R20 2.12840 0.00000 0.00000 -0.00025 -0.00025 2.12814 R21 2.12350 0.00002 0.00000 0.00067 0.00067 2.12418 R22 2.66379 -0.00007 0.00000 0.00098 0.00102 2.66481 R23 2.30648 0.00003 0.00000 0.00012 0.00012 2.30660 R24 2.66401 -0.00007 0.00000 -0.00109 -0.00107 2.66295 R25 2.30637 0.00007 0.00000 0.00018 0.00018 2.30655 A1 2.06147 0.00016 0.00000 0.00005 -0.00016 2.06131 A2 2.10798 -0.00012 0.00000 -0.00056 -0.00046 2.10753 A3 2.10141 -0.00004 0.00000 -0.00051 -0.00045 2.10095 A4 1.62775 0.00010 0.00000 -0.01087 -0.01109 1.61666 A5 2.08401 0.00013 0.00000 0.00707 0.00704 2.09105 A6 2.10188 -0.00005 0.00000 0.00082 0.00085 2.10273 A7 1.73967 -0.00007 0.00000 0.00507 0.00476 1.74443 A8 1.70093 0.00002 0.00000 -0.00016 0.00026 1.70119 A9 2.02580 -0.00010 0.00000 -0.00532 -0.00528 2.02052 A10 2.06186 -0.00008 0.00000 -0.00086 -0.00111 2.06075 A11 2.10082 0.00007 0.00000 0.00097 0.00106 2.10189 A12 2.10721 0.00002 0.00000 0.00011 0.00024 2.10745 A13 1.60771 0.00003 0.00000 0.01536 0.01510 1.62281 A14 2.09317 -0.00007 0.00000 -0.00501 -0.00508 2.08808 A15 2.10400 0.00007 0.00000 -0.00272 -0.00264 2.10136 A16 1.74349 -0.00004 0.00000 -0.00238 -0.00264 1.74085 A17 1.70594 -0.00002 0.00000 -0.00536 -0.00492 1.70102 A18 2.01926 0.00001 0.00000 0.00451 0.00452 2.02377 A19 1.87925 0.00000 0.00000 -0.00449 -0.00580 1.87345 A20 1.76043 -0.00015 0.00000 -0.03344 -0.03289 1.72754 A21 1.55267 0.00010 0.00000 0.01986 0.02034 1.57301 A22 1.86532 0.00005 0.00000 0.00234 0.00222 1.86755 A23 2.19820 -0.00005 0.00000 0.00256 0.00262 2.20082 A24 2.09776 0.00001 0.00000 0.00234 0.00235 2.10011 A25 1.86991 0.00000 0.00000 0.00741 0.00618 1.87609 A26 1.72389 -0.00013 0.00000 0.01632 0.01678 1.74066 A27 1.57468 0.00006 0.00000 -0.01132 -0.01077 1.56391 A28 1.86874 0.00010 0.00000 -0.00076 -0.00070 1.86804 A29 2.19706 -0.00006 0.00000 0.00118 0.00123 2.19829 A30 2.10548 -0.00002 0.00000 -0.00570 -0.00577 2.09971 A31 1.98354 -0.00025 0.00000 -0.00342 -0.00396 1.97958 A32 1.87498 0.00010 0.00000 -0.00083 -0.00070 1.87428 A33 1.92176 0.00004 0.00000 0.00345 0.00366 1.92542 A34 1.90524 0.00004 0.00000 0.00019 0.00050 1.90573 A35 1.91897 0.00012 0.00000 0.00174 0.00175 1.92072 A36 1.85431 -0.00005 0.00000 -0.00109 -0.00117 1.85314 A37 1.97923 0.00010 0.00000 0.00228 0.00172 1.98094 A38 1.87101 -0.00003 0.00000 0.00214 0.00232 1.87333 A39 1.92612 -0.00008 0.00000 -0.00155 -0.00139 1.92472 A40 1.90457 -0.00001 0.00000 0.00034 0.00062 1.90519 A41 1.92143 -0.00001 0.00000 -0.00132 -0.00127 1.92016 A42 1.85666 0.00002 0.00000 -0.00204 -0.00213 1.85453 A43 1.90405 -0.00004 0.00000 -0.00054 -0.00061 1.90344 A44 2.35326 0.00005 0.00000 0.00015 0.00018 2.35344 A45 2.02588 0.00000 0.00000 0.00038 0.00041 2.02629 A46 1.90284 -0.00008 0.00000 -0.00053 -0.00063 1.90221 A47 2.35366 0.00005 0.00000 -0.00116 -0.00111 2.35255 A48 2.02668 0.00003 0.00000 0.00169 0.00174 2.02842 A49 1.88362 -0.00003 0.00000 -0.00022 -0.00026 1.88336 D1 1.19484 -0.00005 0.00000 0.00145 0.00086 1.19570 D2 -0.60329 -0.00005 0.00000 0.00065 0.00063 -0.60266 D3 2.95092 0.00003 0.00000 -0.00522 -0.00543 2.94549 D4 -1.77933 -0.00005 0.00000 0.00835 0.00797 -1.77136 D5 2.70573 -0.00006 0.00000 0.00755 0.00773 2.71347 D6 -0.02325 0.00003 0.00000 0.00168 0.00168 -0.02157 D7 -0.01069 0.00002 0.00000 0.01552 0.01552 0.00483 D8 -2.97914 -0.00001 0.00000 0.01406 0.01426 -2.96488 D9 2.96413 0.00002 0.00000 0.00864 0.00844 2.97257 D10 -0.00431 -0.00001 0.00000 0.00718 0.00717 0.00286 D11 -0.98340 -0.00014 0.00000 -0.07064 -0.07049 -1.05389 D12 -2.93469 -0.00013 0.00000 -0.05767 -0.05771 -2.99240 D13 1.24403 -0.00015 0.00000 -0.06119 -0.06104 1.18299 D14 1.12096 0.00001 0.00000 -0.06505 -0.06505 1.05590 D15 -0.83034 0.00002 0.00000 -0.05207 -0.05227 -0.88261 D16 -2.93480 0.00000 0.00000 -0.05559 -0.05560 -2.99041 D17 -3.09996 -0.00011 0.00000 -0.06942 -0.06935 3.11387 D18 1.23193 -0.00010 0.00000 -0.05644 -0.05657 1.17536 D19 -0.87254 -0.00012 0.00000 -0.05996 -0.05990 -0.93244 D20 0.60790 0.00002 0.00000 -0.04004 -0.04003 0.56788 D21 -1.49535 -0.00001 0.00000 -0.04334 -0.04346 -1.53881 D22 2.77285 0.00003 0.00000 -0.04130 -0.04150 2.73135 D23 -1.12599 -0.00009 0.00000 -0.03215 -0.03168 -1.15767 D24 3.05394 -0.00012 0.00000 -0.03544 -0.03511 3.01883 D25 1.03895 -0.00009 0.00000 -0.03340 -0.03315 1.00580 D26 -2.92882 -0.00005 0.00000 -0.03317 -0.03300 -2.96182 D27 1.25111 -0.00008 0.00000 -0.03646 -0.03643 1.21467 D28 -0.76388 -0.00004 0.00000 -0.03442 -0.03448 -0.79835 D29 -1.19769 0.00005 0.00000 0.00055 0.00111 -1.19659 D30 0.59459 0.00001 0.00000 0.00612 0.00615 0.60074 D31 -2.94780 0.00004 0.00000 -0.00210 -0.00189 -2.94970 D32 1.77009 0.00008 0.00000 0.00210 0.00246 1.77255 D33 -2.72081 0.00004 0.00000 0.00768 0.00750 -2.71331 D34 0.01998 0.00008 0.00000 -0.00054 -0.00054 0.01944 D35 1.08859 -0.00027 0.00000 -0.06982 -0.06998 1.01861 D36 3.02595 -0.00021 0.00000 -0.06218 -0.06224 2.96370 D37 -1.14403 -0.00023 0.00000 -0.06844 -0.06855 -1.21258 D38 -1.02118 -0.00020 0.00000 -0.06779 -0.06780 -1.08898 D39 0.91618 -0.00015 0.00000 -0.06015 -0.06006 0.85612 D40 3.02939 -0.00017 0.00000 -0.06642 -0.06637 2.96302 D41 -3.07889 -0.00020 0.00000 -0.07047 -0.07056 3.13374 D42 -1.14153 -0.00014 0.00000 -0.06283 -0.06282 -1.20435 D43 0.97168 -0.00016 0.00000 -0.06910 -0.06912 0.90256 D44 -0.53849 0.00002 0.00000 -0.04490 -0.04493 -0.58342 D45 1.57103 -0.00001 0.00000 -0.04738 -0.04727 1.52376 D46 -2.70001 0.00001 0.00000 -0.04734 -0.04714 -2.74715 D47 1.17646 0.00002 0.00000 -0.02948 -0.03002 1.14644 D48 -2.99720 -0.00002 0.00000 -0.03196 -0.03236 -3.02956 D49 -0.98506 0.00001 0.00000 -0.03192 -0.03223 -1.01729 D50 2.98520 -0.00002 0.00000 -0.03558 -0.03577 2.94943 D51 -1.18846 -0.00006 0.00000 -0.03807 -0.03811 -1.22657 D52 0.82368 -0.00003 0.00000 -0.03802 -0.03798 0.78570 D53 -0.06002 0.00008 0.00000 0.08010 0.08004 0.02002 D54 -1.89552 0.00019 0.00000 0.05914 0.05896 -1.83656 D55 1.74089 0.00014 0.00000 0.07171 0.07137 1.81226 D56 1.81903 -0.00006 0.00000 0.04142 0.04154 1.86057 D57 -0.01647 0.00005 0.00000 0.02045 0.02046 0.00399 D58 -2.66325 0.00000 0.00000 0.03302 0.03287 -2.63037 D59 -1.83989 -0.00003 0.00000 0.05620 0.05648 -1.78341 D60 2.60780 0.00008 0.00000 0.03523 0.03540 2.64320 D61 -0.03898 0.00003 0.00000 0.04780 0.04781 0.00883 D62 1.97020 -0.00012 0.00000 -0.04002 -0.04084 1.92936 D63 -1.17235 -0.00011 0.00000 -0.04597 -0.04666 -1.21901 D64 0.00824 -0.00008 0.00000 -0.02225 -0.02210 -0.01386 D65 -3.13431 -0.00007 0.00000 -0.02820 -0.02792 3.12096 D66 -2.65174 -0.00009 0.00000 -0.03608 -0.03610 -2.68784 D67 0.48890 -0.00008 0.00000 -0.04203 -0.04192 0.44698 D68 -1.91869 0.00002 0.00000 -0.02649 -0.02559 -1.94429 D69 1.22491 -0.00002 0.00000 -0.02680 -0.02607 1.19884 D70 0.01960 0.00000 0.00000 -0.01234 -0.01248 0.00712 D71 -3.11998 -0.00004 0.00000 -0.01264 -0.01296 -3.13294 D72 2.69761 0.00003 0.00000 -0.02187 -0.02178 2.67582 D73 -0.44198 -0.00001 0.00000 -0.02217 -0.02226 -0.46424 D74 -0.04707 0.00008 0.00000 0.05871 0.05866 0.01159 D75 2.03709 0.00010 0.00000 0.06312 0.06314 2.10023 D76 -2.21456 0.00012 0.00000 0.06009 0.06021 -2.15435 D77 -2.13952 0.00009 0.00000 0.06186 0.06178 -2.07774 D78 -0.05537 0.00011 0.00000 0.06627 0.06626 0.01089 D79 1.97617 0.00013 0.00000 0.06324 0.06333 2.03950 D80 2.11597 0.00005 0.00000 0.06208 0.06191 2.17788 D81 -2.08306 0.00007 0.00000 0.06649 0.06639 -2.01667 D82 -0.05152 0.00009 0.00000 0.06347 0.06346 0.01194 D83 0.00407 0.00008 0.00000 0.01452 0.01424 0.01830 D84 -3.13677 0.00007 0.00000 0.01921 0.01883 -3.11794 D85 -0.01437 -0.00004 0.00000 -0.00168 -0.00142 -0.01579 D86 3.12564 -0.00001 0.00000 -0.00144 -0.00104 3.12459 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.199428 0.001800 NO RMS Displacement 0.050919 0.001200 NO Predicted change in Energy=-1.778121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485163 2.012099 0.500010 2 6 0 0.757117 1.339343 -0.688058 3 6 0 0.337780 1.256108 1.665492 4 6 0 0.477446 -0.127300 1.571879 5 6 0 -1.215517 0.431367 -0.742156 6 6 0 -1.351071 -0.347864 0.423219 7 6 0 1.453884 -0.705967 0.605385 8 6 0 1.603545 0.114605 -0.668059 9 6 0 -1.006350 -0.511167 -1.873728 10 6 0 -1.219961 -1.773303 0.012484 11 8 0 -1.000165 -1.831387 -1.378229 12 8 0 -1.262202 -2.844008 0.596961 13 8 0 -0.853088 -0.389096 -3.078499 14 1 0 0.228637 3.081314 0.494653 15 1 0 0.699048 1.865993 -1.654722 16 1 0 -0.038481 1.721963 2.587530 17 1 0 0.194209 -0.775003 2.417613 18 1 0 -1.664729 1.411925 -0.916724 19 1 0 -1.931328 -0.080618 1.309825 20 1 0 2.449984 -0.764143 1.127470 21 1 0 1.171308 -1.763710 0.351217 22 1 0 2.675073 0.445576 -0.770686 23 1 0 1.384420 -0.525107 -1.565988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392143 0.000000 3 C 1.396995 2.392064 0.000000 4 C 2.392905 2.708611 1.393588 0.000000 5 C 2.633249 2.172241 2.981559 2.921128 0.000000 6 C 2.991166 2.919941 2.639732 2.170609 1.408429 7 C 2.887457 2.518287 2.493843 1.490771 3.199234 8 C 2.493120 1.488900 2.889749 2.518718 2.837770 9 C 3.771752 2.817804 4.178041 3.771102 1.487474 10 C 4.180239 3.753420 3.786333 2.832354 2.330251 11 O 4.528395 3.690245 4.537285 3.713541 2.360302 12 O 5.161827 4.819683 4.529089 3.370066 3.538855 13 O 4.512469 3.360724 5.160457 4.844056 2.502602 14 H 1.099570 2.170842 2.171210 3.393748 3.261517 15 H 2.170245 1.102349 3.395040 3.799116 2.560564 16 H 2.171664 3.392469 1.099430 2.171981 3.760034 17 H 3.395555 3.799015 2.170647 1.102274 3.664259 18 H 2.643744 2.433700 3.271416 3.626469 1.092592 19 H 3.297681 3.638072 2.657478 2.423437 2.232743 20 H 3.458576 3.253705 2.971917 2.119900 4.284932 21 H 3.840530 3.298573 3.397262 2.156223 3.422099 22 H 2.977308 2.117594 3.472011 3.262723 3.890720 23 H 3.393291 2.154169 3.835446 3.290450 2.890193 6 7 8 9 10 6 C 0.000000 7 C 2.833584 0.000000 8 C 3.183476 1.522299 0.000000 9 C 2.328404 3.498100 2.942240 0.000000 10 C 1.489218 2.939419 3.464032 2.279564 0.000000 11 O 2.359913 3.350172 3.327241 1.410155 1.409172 12 O 2.503761 3.456648 4.308847 3.407625 1.220576 13 O 3.537191 4.358157 3.478359 1.220600 3.406582 14 H 3.776220 3.982083 3.470393 4.476644 5.089030 15 H 3.663604 3.506115 2.204309 2.933810 4.439217 16 H 3.269758 3.471440 3.984810 5.081974 4.499293 17 H 2.558896 2.208102 3.506993 4.463917 2.963296 18 H 2.233984 4.065468 3.525122 2.246687 3.347674 19 H 1.092790 3.513824 4.055301 3.343048 2.248181 20 H 3.888095 1.126131 2.170848 4.584477 3.966118 21 H 2.893476 1.123954 2.180325 3.355807 2.415160 22 H 4.273732 2.170466 1.126165 3.960421 4.550611 23 H 3.386927 2.179999 1.124065 2.410535 3.291256 11 12 13 14 15 11 O 0.000000 12 O 2.235048 0.000000 13 O 2.234448 4.438803 0.000000 14 H 5.399284 6.110851 5.097184 0.000000 15 H 4.078529 5.576799 3.085724 2.513584 0.000000 16 H 5.410950 5.129127 6.101151 2.509845 4.308294 17 H 4.117146 3.117160 5.608297 4.309308 4.879922 18 H 3.342709 4.535001 2.928431 2.892003 2.517591 19 H 3.340343 2.931250 4.529366 3.915070 4.415509 20 H 4.395574 4.288077 5.361075 4.485797 4.209987 21 H 2.776844 2.673837 4.213158 4.937961 4.173915 22 H 4.365895 5.309798 4.297743 3.812249 2.589165 23 H 2.725412 4.130407 2.704188 4.311420 2.488969 16 17 18 19 20 16 H 0.000000 17 H 2.513535 0.000000 18 H 3.875642 4.399558 0.000000 19 H 2.909416 2.495451 2.693749 0.000000 20 H 3.808537 2.598674 5.083785 4.438058 0.000000 21 H 4.314464 2.490432 4.442459 3.657606 1.799087 22 H 4.502238 4.220159 4.448487 5.081765 2.262097 23 H 4.932107 4.165108 3.670279 4.411583 2.906421 21 22 23 21 H 0.000000 22 H 2.898434 0.000000 23 H 2.292429 1.800143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297454 0.731454 -0.646619 2 6 0 -1.351113 1.359754 0.158205 3 6 0 -2.314599 -0.665157 -0.674500 4 6 0 -1.386943 -1.348186 0.109728 5 6 0 0.296448 0.710123 -1.099632 6 6 0 0.289330 -0.698272 -1.106522 7 6 0 -0.976973 -0.783161 1.426948 8 6 0 -0.948755 0.738700 1.450190 9 6 0 1.430015 1.135134 -0.235358 10 6 0 1.416198 -1.144381 -0.241117 11 8 0 2.073256 -0.010474 0.276855 12 8 0 1.866110 -2.228380 0.094042 13 8 0 1.899704 2.210290 0.101235 14 1 0 -2.898695 1.309312 -1.363307 15 1 0 -1.176959 2.444948 0.073375 16 1 0 -2.927003 -1.199848 -1.414644 17 1 0 -1.242346 -2.433724 -0.015595 18 1 0 -0.058047 1.359577 -1.903560 19 1 0 -0.065226 -1.334102 -1.921506 20 1 0 -1.713504 -1.151511 2.195071 21 1 0 0.024560 -1.191826 1.732229 22 1 0 -1.663266 1.109627 2.237676 23 1 0 0.071004 1.100017 1.755254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197828 0.8823546 0.6764294 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6758059883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 -0.021648 -0.000530 0.018100 Ang= -3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503919910954E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 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 -0.000861664 0.001153899 0.001231384 2 6 0.000682381 0.000304946 -0.001959958 3 6 -0.000297285 -0.000040369 0.000349572 4 6 0.001048224 -0.000774437 0.000138100 5 6 -0.000279216 0.000118742 -0.000861484 6 6 -0.000804294 -0.000708970 0.001056524 7 6 -0.000456018 0.000165971 0.000294870 8 6 0.000316441 -0.000776471 0.000191335 9 6 -0.000188950 -0.000508263 -0.000751709 10 6 0.000103643 0.000598124 0.000376436 11 8 -0.000005275 -0.000071561 -0.000252352 12 8 -0.000079077 0.000113437 -0.000301488 13 8 0.000135874 -0.000104671 0.000199059 14 1 0.000057313 0.000071930 0.000101370 15 1 -0.000057215 0.000064005 -0.000110048 16 1 0.000118412 0.000133406 0.000034499 17 1 0.000112720 -0.000167803 -0.000148178 18 1 0.000334281 0.000147490 0.000193417 19 1 0.000296330 0.000045818 0.000101431 20 1 -0.000075406 0.000182586 0.000084836 21 1 -0.000151949 0.000057891 0.000000264 22 1 0.000012329 0.000013583 0.000031216 23 1 0.000038400 -0.000019282 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959958 RMS 0.000484250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869611 RMS 0.000249382 Search for a saddle point. Step number 41 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 9 10 11 13 19 21 23 25 27 28 30 31 32 33 34 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06648 0.00189 0.00273 0.00789 0.00815 Eigenvalues --- 0.00991 0.01137 0.01405 0.01612 0.01930 Eigenvalues --- 0.02429 0.02616 0.02720 0.02937 0.03226 Eigenvalues --- 0.03512 0.03599 0.03712 0.03732 0.03842 Eigenvalues --- 0.04013 0.04224 0.04472 0.04522 0.05165 Eigenvalues --- 0.06524 0.06594 0.06741 0.07012 0.07681 Eigenvalues --- 0.08644 0.09740 0.09861 0.10398 0.11648 Eigenvalues --- 0.12531 0.13194 0.15224 0.15503 0.20623 Eigenvalues --- 0.25184 0.28388 0.28805 0.29839 0.30950 Eigenvalues --- 0.32409 0.33029 0.33116 0.33255 0.33659 Eigenvalues --- 0.34109 0.34507 0.35226 0.35590 0.36434 Eigenvalues --- 0.38304 0.39756 0.47820 0.51193 0.55210 Eigenvalues --- 0.72327 1.20197 1.21508 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R1 1 0.58614 0.58065 -0.14470 -0.13121 -0.12851 R12 R2 D60 D30 D5 1 -0.12847 0.12386 0.12005 -0.11275 0.11269 RFO step: Lambda0=2.038975436D-07 Lambda=-6.02012601D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01070926 RMS(Int)= 0.00004234 Iteration 2 RMS(Cart)= 0.00005760 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63077 0.00187 0.00000 0.00426 0.00428 2.63505 R2 2.63994 0.00048 0.00000 -0.00031 -0.00030 2.63964 R3 2.07789 0.00006 0.00000 -0.00018 -0.00018 2.07771 R4 4.10494 0.00032 0.00000 -0.00328 -0.00328 4.10166 R5 2.81361 0.00076 0.00000 0.00154 0.00154 2.81515 R6 2.08314 0.00013 0.00000 -0.00021 -0.00021 2.08293 R7 2.63350 0.00061 0.00000 0.00177 0.00177 2.63527 R8 2.07762 0.00004 0.00000 0.00012 0.00012 2.07775 R9 4.10186 0.00038 0.00000 0.00044 0.00043 4.10229 R10 2.81715 -0.00061 0.00000 -0.00268 -0.00268 2.81446 R11 2.08300 -0.00004 0.00000 -0.00006 -0.00006 2.08293 R12 2.66155 0.00118 0.00000 0.00361 0.00361 2.66515 R13 2.81092 0.00069 0.00000 0.00212 0.00213 2.81305 R14 2.06470 -0.00004 0.00000 -0.00016 -0.00016 2.06454 R15 2.81421 -0.00037 0.00000 -0.00239 -0.00239 2.81182 R16 2.06507 -0.00006 0.00000 -0.00045 -0.00045 2.06462 R17 2.87673 0.00018 0.00000 -0.00030 -0.00030 2.87642 R18 2.12808 -0.00004 0.00000 0.00010 0.00010 2.12818 R19 2.12396 -0.00002 0.00000 0.00014 0.00014 2.12410 R20 2.12814 0.00001 0.00000 0.00003 0.00003 2.12818 R21 2.12418 0.00000 0.00000 -0.00008 -0.00008 2.12409 R22 2.66481 -0.00021 0.00000 -0.00130 -0.00130 2.66351 R23 2.30660 -0.00019 0.00000 -0.00016 -0.00016 2.30644 R24 2.66295 0.00024 0.00000 0.00120 0.00119 2.66414 R25 2.30655 -0.00024 0.00000 -0.00009 -0.00009 2.30647 A1 2.06131 -0.00030 0.00000 0.00023 0.00022 2.06152 A2 2.10753 0.00025 0.00000 0.00042 0.00041 2.10794 A3 2.10095 0.00008 0.00000 0.00035 0.00035 2.10130 A4 1.61666 -0.00007 0.00000 0.00029 0.00028 1.61694 A5 2.09105 -0.00026 0.00000 -0.00258 -0.00258 2.08848 A6 2.10273 0.00010 0.00000 0.00015 0.00015 2.10287 A7 1.74443 -0.00007 0.00000 -0.00133 -0.00135 1.74308 A8 1.70119 0.00003 0.00000 0.00159 0.00161 1.70279 A9 2.02052 0.00021 0.00000 0.00218 0.00218 2.02270 A10 2.06075 0.00017 0.00000 0.00116 0.00114 2.06189 A11 2.10189 -0.00018 0.00000 -0.00087 -0.00086 2.10103 A12 2.10745 0.00003 0.00000 0.00027 0.00028 2.10773 A13 1.62281 -0.00008 0.00000 -0.00383 -0.00384 1.61897 A14 2.08808 0.00009 0.00000 0.00120 0.00119 2.08927 A15 2.10136 0.00000 0.00000 0.00106 0.00107 2.10244 A16 1.74085 0.00001 0.00000 -0.00022 -0.00022 1.74063 A17 1.70102 0.00004 0.00000 0.00209 0.00211 1.70313 A18 2.02377 -0.00008 0.00000 -0.00142 -0.00142 2.02236 A19 1.87345 -0.00004 0.00000 0.00270 0.00264 1.87609 A20 1.72754 0.00024 0.00000 0.00846 0.00848 1.73603 A21 1.57301 -0.00023 0.00000 -0.00895 -0.00895 1.56406 A22 1.86755 -0.00008 0.00000 0.00020 0.00018 1.86773 A23 2.20082 0.00006 0.00000 -0.00284 -0.00283 2.19799 A24 2.10011 0.00006 0.00000 0.00241 0.00242 2.10253 A25 1.87609 0.00003 0.00000 -0.00170 -0.00174 1.87434 A26 1.74066 0.00018 0.00000 0.00027 0.00027 1.74093 A27 1.56391 -0.00018 0.00000 -0.00157 -0.00154 1.56236 A28 1.86804 -0.00032 0.00000 -0.00134 -0.00133 1.86671 A29 2.19829 0.00026 0.00000 0.00170 0.00169 2.19998 A30 2.09971 0.00008 0.00000 0.00133 0.00132 2.10103 A31 1.97958 0.00045 0.00000 0.00183 0.00180 1.98138 A32 1.87428 -0.00026 0.00000 -0.00137 -0.00137 1.87291 A33 1.92542 -0.00016 0.00000 -0.00129 -0.00127 1.92415 A34 1.90573 -0.00008 0.00000 -0.00077 -0.00075 1.90498 A35 1.92072 -0.00013 0.00000 -0.00044 -0.00044 1.92028 A36 1.85314 0.00016 0.00000 0.00205 0.00205 1.85519 A37 1.98094 -0.00003 0.00000 0.00076 0.00073 1.98167 A38 1.87333 0.00003 0.00000 -0.00063 -0.00062 1.87271 A39 1.92472 0.00001 0.00000 -0.00072 -0.00072 1.92400 A40 1.90519 -0.00001 0.00000 -0.00024 -0.00023 1.90496 A41 1.92016 0.00001 0.00000 0.00000 0.00001 1.92018 A42 1.85453 0.00000 0.00000 0.00083 0.00082 1.85535 A43 1.90344 -0.00010 0.00000 -0.00071 -0.00071 1.90273 A44 2.35344 0.00016 0.00000 0.00016 0.00015 2.35359 A45 2.02629 -0.00006 0.00000 0.00058 0.00057 2.02686 A46 1.90221 0.00040 0.00000 0.00153 0.00152 1.90373 A47 2.35255 0.00002 0.00000 0.00114 0.00114 2.35369 A48 2.02842 -0.00042 0.00000 -0.00267 -0.00267 2.02576 A49 1.88336 0.00010 0.00000 0.00033 0.00033 1.88370 D1 1.19570 0.00009 0.00000 0.00140 0.00137 1.19707 D2 -0.60266 0.00027 0.00000 0.00324 0.00324 -0.59942 D3 2.94549 0.00009 0.00000 0.00346 0.00345 2.94893 D4 -1.77136 -0.00005 0.00000 -0.00508 -0.00509 -1.77645 D5 2.71347 0.00012 0.00000 -0.00323 -0.00323 2.71024 D6 -0.02157 -0.00005 0.00000 -0.00302 -0.00302 -0.02459 D7 0.00483 -0.00002 0.00000 -0.00520 -0.00520 -0.00038 D8 -2.96488 -0.00015 0.00000 -0.00887 -0.00887 -2.97375 D9 2.97257 0.00014 0.00000 0.00125 0.00124 2.97381 D10 0.00286 0.00001 0.00000 -0.00242 -0.00242 0.00044 D11 -1.05389 0.00010 0.00000 0.01423 0.01423 -1.03966 D12 -2.99240 0.00010 0.00000 0.00988 0.00987 -2.98254 D13 1.18299 0.00006 0.00000 0.00827 0.00828 1.19127 D14 1.05590 -0.00020 0.00000 0.01143 0.01144 1.06734 D15 -0.88261 -0.00020 0.00000 0.00709 0.00707 -0.87554 D16 -2.99041 -0.00024 0.00000 0.00548 0.00548 -2.98493 D17 3.11387 0.00001 0.00000 0.01381 0.01382 3.12769 D18 1.17536 0.00001 0.00000 0.00947 0.00945 1.18481 D19 -0.93244 -0.00003 0.00000 0.00786 0.00787 -0.92457 D20 0.56788 -0.00012 0.00000 0.00754 0.00754 0.57541 D21 -1.53881 -0.00011 0.00000 0.00780 0.00780 -1.53101 D22 2.73135 -0.00013 0.00000 0.00755 0.00754 2.73889 D23 -1.15767 0.00008 0.00000 0.00869 0.00870 -1.14896 D24 3.01883 0.00009 0.00000 0.00896 0.00897 3.02779 D25 1.00580 0.00008 0.00000 0.00870 0.00871 1.01451 D26 -2.96182 0.00003 0.00000 0.00694 0.00694 -2.95488 D27 1.21467 0.00004 0.00000 0.00720 0.00720 1.22188 D28 -0.79835 0.00002 0.00000 0.00695 0.00694 -0.79141 D29 -1.19659 -0.00006 0.00000 0.00037 0.00039 -1.19620 D30 0.60074 -0.00007 0.00000 -0.00195 -0.00195 0.59879 D31 -2.94970 -0.00005 0.00000 0.00007 0.00008 -2.94962 D32 1.77255 0.00005 0.00000 0.00393 0.00395 1.77649 D33 -2.71331 0.00003 0.00000 0.00162 0.00161 -2.71170 D34 0.01944 0.00005 0.00000 0.00364 0.00364 0.02308 D35 1.01861 0.00031 0.00000 0.01407 0.01406 1.03267 D36 2.96370 0.00004 0.00000 0.01220 0.01219 2.97589 D37 -1.21258 0.00010 0.00000 0.01327 0.01326 -1.19932 D38 -1.08898 0.00023 0.00000 0.01376 0.01376 -1.07522 D39 0.85612 -0.00004 0.00000 0.01188 0.01188 0.86800 D40 2.96302 0.00002 0.00000 0.01296 0.01295 2.97597 D41 3.13374 0.00030 0.00000 0.01474 0.01473 -3.13471 D42 -1.20435 0.00003 0.00000 0.01286 0.01286 -1.19149 D43 0.90256 0.00009 0.00000 0.01393 0.01393 0.91649 D44 -0.58342 0.00003 0.00000 0.01220 0.01219 -0.57123 D45 1.52376 0.00003 0.00000 0.01142 0.01142 1.53519 D46 -2.74715 -0.00001 0.00000 0.01242 0.01243 -2.73472 D47 1.14644 -0.00003 0.00000 0.00786 0.00783 1.15427 D48 -3.02956 -0.00003 0.00000 0.00708 0.00706 -3.02250 D49 -1.01729 -0.00006 0.00000 0.00809 0.00807 -1.00922 D50 2.94943 0.00000 0.00000 0.00973 0.00972 2.95915 D51 -1.22657 0.00000 0.00000 0.00895 0.00895 -1.21762 D52 0.78570 -0.00004 0.00000 0.00995 0.00996 0.79565 D53 0.02002 -0.00013 0.00000 -0.01622 -0.01623 0.00379 D54 -1.83656 -0.00021 0.00000 -0.01525 -0.01527 -1.85182 D55 1.81226 -0.00022 0.00000 -0.01885 -0.01888 1.79339 D56 1.86057 0.00009 0.00000 -0.00554 -0.00555 1.85502 D57 0.00399 0.00001 0.00000 -0.00458 -0.00458 -0.00059 D58 -2.63037 0.00000 0.00000 -0.00818 -0.00819 -2.63857 D59 -1.78341 0.00018 0.00000 -0.00511 -0.00510 -1.78851 D60 2.64320 0.00010 0.00000 -0.00415 -0.00414 2.63906 D61 0.00883 0.00009 0.00000 -0.00775 -0.00775 0.00108 D62 1.92936 0.00004 0.00000 0.00983 0.00980 1.93916 D63 -1.21901 0.00011 0.00000 0.01472 0.01469 -1.20432 D64 -0.01386 0.00001 0.00000 0.00354 0.00355 -0.01031 D65 3.12096 0.00008 0.00000 0.00843 0.00844 3.12940 D66 -2.68784 -0.00007 0.00000 0.00490 0.00490 -2.68294 D67 0.44698 0.00000 0.00000 0.00979 0.00979 0.45677 D68 -1.94429 -0.00003 0.00000 0.00636 0.00640 -1.93789 D69 1.19884 0.00003 0.00000 0.00955 0.00958 1.20842 D70 0.00712 -0.00003 0.00000 0.00420 0.00420 0.01132 D71 -3.13294 0.00003 0.00000 0.00740 0.00739 -3.12556 D72 2.67582 0.00006 0.00000 0.00775 0.00775 2.68358 D73 -0.46424 0.00012 0.00000 0.01095 0.01094 -0.45330 D74 0.01159 -0.00007 0.00000 -0.01433 -0.01434 -0.00274 D75 2.10023 -0.00006 0.00000 -0.01480 -0.01481 2.08542 D76 -2.15435 -0.00007 0.00000 -0.01394 -0.01394 -2.16829 D77 -2.07774 0.00003 0.00000 -0.01323 -0.01324 -2.09098 D78 0.01089 0.00003 0.00000 -0.01371 -0.01371 -0.00282 D79 2.03950 0.00003 0.00000 -0.01285 -0.01284 2.02666 D80 2.17788 -0.00005 0.00000 -0.01501 -0.01503 2.16286 D81 -2.01667 -0.00004 0.00000 -0.01549 -0.01550 -2.03217 D82 0.01194 -0.00005 0.00000 -0.01463 -0.01463 -0.00269 D83 0.01830 -0.00003 0.00000 -0.00090 -0.00091 0.01739 D84 -3.11794 -0.00008 0.00000 -0.00476 -0.00477 -3.12272 D85 -0.01579 0.00003 0.00000 -0.00199 -0.00198 -0.01777 D86 3.12459 -0.00002 0.00000 -0.00451 -0.00450 3.12010 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.050719 0.001800 NO RMS Displacement 0.010709 0.001200 NO Predicted change in Energy=-3.025043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479084 2.013423 0.503726 2 6 0 0.755466 1.345859 -0.688893 3 6 0 0.337901 1.252519 1.666586 4 6 0 0.480917 -0.131182 1.568507 5 6 0 -1.209977 0.426751 -0.746974 6 6 0 -1.351888 -0.344912 0.424969 7 6 0 1.452379 -0.705724 0.596742 8 6 0 1.608104 0.124433 -0.669550 9 6 0 -1.002063 -0.524939 -1.872579 10 6 0 -1.232315 -1.772210 0.021824 11 8 0 -1.007598 -1.841079 -1.368249 12 8 0 -1.289042 -2.840425 0.609523 13 8 0 -0.838195 -0.411381 -3.076700 14 1 0 0.220792 3.082129 0.503433 15 1 0 0.696150 1.876228 -1.653318 16 1 0 -0.033270 1.715333 2.592290 17 1 0 0.202482 -0.782945 2.412671 18 1 0 -1.655441 1.408051 -0.926364 19 1 0 -1.926619 -0.067516 1.311762 20 1 0 2.448006 -0.773656 1.118667 21 1 0 1.161988 -1.759101 0.333099 22 1 0 2.678668 0.461893 -0.760649 23 1 0 1.399192 -0.509929 -1.573631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394406 0.000000 3 C 1.396837 2.394025 0.000000 4 C 2.394388 2.711620 1.394525 0.000000 5 C 2.633383 2.170507 2.983805 2.920935 0.000000 6 C 2.986705 2.922385 2.636054 2.170836 1.410338 7 C 2.889588 2.519432 2.494262 1.489350 3.190018 8 C 2.493902 1.489714 2.888516 2.518886 2.835308 9 C 3.779405 2.826642 4.180975 3.767671 1.488600 10 C 4.182360 3.765468 3.784151 2.832024 2.329587 11 O 4.535604 3.704928 4.537724 3.709981 2.360083 12 O 5.166944 4.836411 4.529516 3.375263 3.538471 13 O 4.520437 3.365898 5.162415 4.836994 2.503659 14 H 1.099475 2.173051 2.171201 3.395205 3.265218 15 H 2.172275 1.102237 3.396928 3.802128 2.560423 16 H 2.171052 3.394816 1.099496 2.173048 3.767727 17 H 3.397096 3.802276 2.172118 1.102241 3.666301 18 H 2.639665 2.423373 3.274293 3.627347 1.092506 19 H 3.281865 3.632331 2.645079 2.422024 2.235233 20 H 3.467364 3.259495 2.976263 2.117680 4.278134 21 H 3.837631 3.294010 3.395167 2.154115 3.401577 22 H 2.973896 2.117841 3.463489 3.256811 3.888828 23 H 3.395485 2.154320 3.838173 3.295407 2.892836 6 7 8 9 10 6 C 0.000000 7 C 2.832597 0.000000 8 C 3.190581 1.522139 0.000000 9 C 2.330991 3.486333 2.946512 0.000000 10 C 1.487952 2.945421 3.484714 2.279795 0.000000 11 O 2.360653 3.346895 3.345641 1.409469 1.409804 12 O 2.503117 3.474550 4.338187 3.406562 1.220529 13 O 3.539772 4.339071 3.473593 1.220514 3.407057 14 H 3.771484 3.984136 3.471093 4.489069 5.089997 15 H 3.667043 3.507297 2.206410 2.949171 4.453783 16 H 3.268125 3.471438 3.983047 5.088461 4.495326 17 H 2.561034 2.205857 3.507021 4.458797 2.958621 18 H 2.234083 4.055422 3.516299 2.249150 3.345468 19 H 1.092550 3.512292 4.056687 3.347248 2.247660 20 H 3.886416 1.126185 2.170188 4.573007 3.967989 21 H 2.885817 1.124027 2.179913 3.327355 2.414488 22 H 4.278085 2.170167 1.126182 3.969636 4.571572 23 H 3.404420 2.179836 1.124021 2.419839 3.326208 11 12 13 14 15 11 O 0.000000 12 O 2.233716 0.000000 13 O 2.234174 4.437539 0.000000 14 H 5.408337 6.112896 5.113063 0.000000 15 H 4.099073 5.595378 3.100547 2.516294 0.000000 16 H 5.411400 5.124769 6.108049 2.509184 4.310815 17 H 4.108443 3.115960 5.599488 4.310954 4.883358 18 H 3.342426 4.532411 2.932945 2.892595 2.505521 19 H 3.342542 2.930643 4.534479 3.896798 4.410075 20 H 4.389230 4.300731 5.341485 4.495116 4.216015 21 H 2.758335 2.693181 4.176578 4.934812 4.168750 22 H 4.388783 5.340917 4.300584 3.808503 2.593758 23 H 2.758039 4.174204 2.697189 4.313433 2.488848 16 17 18 19 20 16 H 0.000000 17 H 2.515797 0.000000 18 H 3.886745 4.404714 0.000000 19 H 2.898805 2.501382 2.694446 0.000000 20 H 3.810953 2.591701 5.077428 4.435456 0.000000 21 H 4.313267 2.489609 4.422104 3.654961 1.800572 22 H 4.490871 4.213204 4.439277 5.077778 2.260888 23 H 4.935447 4.171002 3.664477 4.425183 2.901384 21 22 23 21 H 0.000000 22 H 2.903345 0.000000 23 H 2.291793 1.800677 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305579 0.699680 -0.663287 2 6 0 -1.369731 1.354865 0.136270 3 6 0 -2.306972 -0.697155 -0.665072 4 6 0 -1.372237 -1.356751 0.132365 5 6 0 0.291361 0.703815 -1.099856 6 6 0 0.293096 -0.706522 -1.099055 7 6 0 -0.966604 -0.764616 1.437356 8 6 0 -0.967179 0.757519 1.440255 9 6 0 1.423816 1.141243 -0.238385 10 6 0 1.426990 -1.138550 -0.237871 11 8 0 2.076794 0.002575 0.275094 12 8 0 1.891548 -2.216327 0.097204 13 8 0 1.882535 2.221203 0.097645 14 1 0 -2.913458 1.257514 -1.390026 15 1 0 -1.209589 2.440631 0.034333 16 1 0 -2.915748 -1.251667 -1.393633 17 1 0 -1.215394 -2.442718 0.027433 18 1 0 -0.069010 1.344073 -1.908417 19 1 0 -0.064316 -1.350368 -1.906139 20 1 0 -1.692881 -1.135758 2.213932 21 1 0 0.044602 -1.149694 1.741682 22 1 0 -1.695929 1.125126 2.216190 23 1 0 0.042942 1.142087 1.748776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200006 0.8806091 0.6752339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5369093120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004784 0.000253 -0.004230 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504175395479E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9989 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 0.000099890 -0.000060196 0.000039633 2 6 -0.000031163 0.000065651 0.000226714 3 6 0.000021662 -0.000166798 -0.000002249 4 6 -0.000159729 0.000378691 0.000150155 5 6 -0.000054884 -0.000232343 0.000035074 6 6 0.000065164 0.000217385 -0.000413513 7 6 0.000182104 -0.000050323 -0.000157633 8 6 -0.000010261 -0.000063943 -0.000086324 9 6 0.000016009 0.000219749 0.000447254 10 6 -0.000027574 -0.000208507 -0.000082926 11 8 -0.000048520 -0.000029748 -0.000001384 12 8 0.000066637 -0.000013032 0.000048797 13 8 -0.000023330 -0.000010852 0.000018416 14 1 -0.000043006 -0.000007078 -0.000007822 15 1 0.000017236 -0.000030614 -0.000006591 16 1 -0.000001292 -0.000017438 -0.000003024 17 1 -0.000017871 -0.000012165 -0.000013516 18 1 -0.000040003 0.000000025 -0.000096414 19 1 -0.000047662 0.000075770 -0.000053930 20 1 0.000017582 -0.000024379 -0.000018904 21 1 0.000040968 -0.000011717 0.000000197 22 1 -0.000002219 -0.000013670 -0.000024664 23 1 -0.000019737 -0.000004469 0.000002656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447254 RMS 0.000119526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363422 RMS 0.000060775 Search for a saddle point. Step number 42 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 34 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06571 0.00013 0.00375 0.00780 0.00844 Eigenvalues --- 0.01018 0.01138 0.01404 0.01603 0.01942 Eigenvalues --- 0.02401 0.02624 0.02727 0.02929 0.03220 Eigenvalues --- 0.03531 0.03598 0.03707 0.03731 0.03841 Eigenvalues --- 0.04010 0.04229 0.04478 0.04527 0.05193 Eigenvalues --- 0.06525 0.06587 0.06741 0.07015 0.07707 Eigenvalues --- 0.08640 0.09753 0.09865 0.10408 0.11665 Eigenvalues --- 0.12516 0.13215 0.15230 0.15517 0.20657 Eigenvalues --- 0.25219 0.28380 0.28879 0.29842 0.31045 Eigenvalues --- 0.32431 0.33034 0.33118 0.33255 0.33668 Eigenvalues --- 0.34115 0.34520 0.35229 0.35595 0.36488 Eigenvalues --- 0.38362 0.39787 0.47847 0.51321 0.55314 Eigenvalues --- 0.72365 1.20201 1.21515 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R1 1 0.58657 0.58143 -0.14250 -0.13262 -0.12880 R12 R2 D60 D30 D33 1 -0.12656 0.12449 0.12125 -0.11251 -0.11138 RFO step: Lambda0=3.021587436D-07 Lambda=-7.17412897D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01259715 RMS(Int)= 0.00006742 Iteration 2 RMS(Cart)= 0.00008419 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63505 -0.00005 0.00000 -0.00002 -0.00001 2.63503 R2 2.63964 -0.00007 0.00000 -0.00035 -0.00034 2.63930 R3 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R4 4.10166 0.00004 0.00000 -0.00565 -0.00566 4.09600 R5 2.81515 0.00003 0.00000 0.00064 0.00064 2.81579 R6 2.08293 -0.00001 0.00000 0.00005 0.00005 2.08297 R7 2.63527 -0.00022 0.00000 -0.00118 -0.00117 2.63410 R8 2.07775 -0.00001 0.00000 0.00003 0.00003 2.07778 R9 4.10229 0.00007 0.00000 0.00323 0.00323 4.10551 R10 2.81446 0.00026 0.00000 0.00227 0.00227 2.81673 R11 2.08293 0.00000 0.00000 0.00005 0.00005 2.08298 R12 2.66515 -0.00034 0.00000 -0.00153 -0.00154 2.66362 R13 2.81305 -0.00036 0.00000 -0.00207 -0.00207 2.81098 R14 2.06454 0.00003 0.00000 0.00054 0.00054 2.06508 R15 2.81182 0.00016 0.00000 0.00092 0.00092 2.81274 R16 2.06462 0.00000 0.00000 -0.00004 -0.00004 2.06458 R17 2.87642 -0.00008 0.00000 -0.00026 -0.00026 2.87617 R18 2.12818 0.00001 0.00000 -0.00030 -0.00030 2.12788 R19 2.12410 0.00000 0.00000 0.00006 0.00006 2.12417 R20 2.12818 0.00000 0.00000 0.00010 0.00010 2.12827 R21 2.12409 0.00000 0.00000 -0.00034 -0.00034 2.12375 R22 2.66351 0.00003 0.00000 0.00060 0.00060 2.66411 R23 2.30644 -0.00002 0.00000 0.00010 0.00010 2.30654 R24 2.66414 -0.00011 0.00000 -0.00067 -0.00067 2.66347 R25 2.30647 0.00003 0.00000 -0.00002 -0.00002 2.30645 A1 2.06152 -0.00001 0.00000 -0.00092 -0.00094 2.06059 A2 2.10794 0.00000 0.00000 0.00038 0.00038 2.10832 A3 2.10130 0.00000 0.00000 0.00021 0.00021 2.10151 A4 1.61694 0.00001 0.00000 0.00552 0.00551 1.62246 A5 2.08848 0.00005 0.00000 -0.00187 -0.00190 2.08658 A6 2.10287 0.00002 0.00000 0.00096 0.00096 2.10383 A7 1.74308 -0.00001 0.00000 0.00185 0.00184 1.74492 A8 1.70279 -0.00001 0.00000 -0.00142 -0.00141 1.70138 A9 2.02270 -0.00007 0.00000 -0.00144 -0.00144 2.02127 A10 2.06189 0.00000 0.00000 -0.00021 -0.00022 2.06167 A11 2.10103 0.00001 0.00000 0.00030 0.00031 2.10133 A12 2.10773 -0.00002 0.00000 -0.00038 -0.00038 2.10735 A13 1.61897 0.00003 0.00000 -0.00118 -0.00119 1.61778 A14 2.08927 0.00004 0.00000 0.00236 0.00235 2.09162 A15 2.10244 -0.00003 0.00000 -0.00013 -0.00012 2.10231 A16 1.74063 -0.00004 0.00000 -0.00165 -0.00167 1.73896 A17 1.70313 0.00000 0.00000 -0.00046 -0.00044 1.70268 A18 2.02236 -0.00001 0.00000 -0.00092 -0.00091 2.02144 A19 1.87609 0.00001 0.00000 0.00113 0.00107 1.87716 A20 1.73603 -0.00004 0.00000 0.00500 0.00503 1.74106 A21 1.56406 0.00003 0.00000 0.00021 0.00024 1.56430 A22 1.86773 -0.00001 0.00000 -0.00159 -0.00159 1.86613 A23 2.19799 0.00001 0.00000 0.00162 0.00161 2.19960 A24 2.10253 0.00000 0.00000 -0.00315 -0.00316 2.09937 A25 1.87434 0.00002 0.00000 -0.00141 -0.00147 1.87287 A26 1.74093 -0.00006 0.00000 -0.00628 -0.00625 1.73468 A27 1.56236 0.00002 0.00000 0.00484 0.00487 1.56723 A28 1.86671 0.00008 0.00000 0.00177 0.00177 1.86848 A29 2.19998 -0.00007 0.00000 -0.00180 -0.00180 2.19818 A30 2.10103 0.00000 0.00000 0.00102 0.00102 2.10205 A31 1.98138 -0.00007 0.00000 -0.00076 -0.00082 1.98056 A32 1.87291 0.00005 0.00000 0.00239 0.00242 1.87533 A33 1.92415 0.00003 0.00000 -0.00059 -0.00058 1.92357 A34 1.90498 0.00002 0.00000 0.00076 0.00078 1.90576 A35 1.92028 0.00001 0.00000 -0.00021 -0.00020 1.92008 A36 1.85519 -0.00003 0.00000 -0.00157 -0.00158 1.85360 A37 1.98167 -0.00002 0.00000 -0.00099 -0.00105 1.98062 A38 1.87271 0.00001 0.00000 -0.00152 -0.00151 1.87120 A39 1.92400 0.00000 0.00000 0.00087 0.00089 1.92489 A40 1.90496 0.00000 0.00000 -0.00059 -0.00056 1.90439 A41 1.92018 0.00001 0.00000 0.00122 0.00123 1.92140 A42 1.85535 -0.00001 0.00000 0.00107 0.00106 1.85641 A43 1.90273 0.00014 0.00000 0.00190 0.00190 1.90463 A44 2.35359 -0.00006 0.00000 -0.00015 -0.00015 2.35345 A45 2.02686 -0.00008 0.00000 -0.00176 -0.00176 2.02510 A46 1.90373 -0.00011 0.00000 -0.00118 -0.00118 1.90254 A47 2.35369 0.00002 0.00000 -0.00027 -0.00027 2.35342 A48 2.02576 0.00008 0.00000 0.00146 0.00146 2.02722 A49 1.88370 -0.00010 0.00000 -0.00084 -0.00084 1.88285 D1 1.19707 -0.00002 0.00000 -0.00011 -0.00013 1.19694 D2 -0.59942 -0.00003 0.00000 -0.00522 -0.00521 -0.60463 D3 2.94893 -0.00002 0.00000 0.00172 0.00173 2.95066 D4 -1.77645 0.00002 0.00000 0.00215 0.00213 -1.77432 D5 2.71024 0.00001 0.00000 -0.00296 -0.00294 2.70729 D6 -0.02459 0.00002 0.00000 0.00398 0.00399 -0.02060 D7 -0.00038 0.00001 0.00000 -0.00322 -0.00322 -0.00359 D8 -2.97375 0.00003 0.00000 -0.00123 -0.00123 -2.97497 D9 2.97381 -0.00003 0.00000 -0.00545 -0.00546 2.96836 D10 0.00044 -0.00001 0.00000 -0.00347 -0.00347 -0.00302 D11 -1.03966 0.00001 0.00000 0.01454 0.01454 -1.02511 D12 -2.98254 0.00004 0.00000 0.01391 0.01392 -2.96862 D13 1.19127 0.00004 0.00000 0.01662 0.01662 1.20789 D14 1.06734 0.00007 0.00000 0.01418 0.01417 1.08151 D15 -0.87554 0.00009 0.00000 0.01356 0.01355 -0.86200 D16 -2.98493 0.00009 0.00000 0.01626 0.01625 -2.96867 D17 3.12769 -0.00001 0.00000 0.01274 0.01274 3.14043 D18 1.18481 0.00001 0.00000 0.01212 0.01212 1.19693 D19 -0.92457 0.00002 0.00000 0.01483 0.01482 -0.90975 D20 0.57541 -0.00001 0.00000 0.01741 0.01742 0.59283 D21 -1.53101 -0.00001 0.00000 0.01982 0.01982 -1.51119 D22 2.73889 -0.00001 0.00000 0.01895 0.01894 2.75783 D23 -1.14896 -0.00004 0.00000 0.01027 0.01030 -1.13866 D24 3.02779 -0.00003 0.00000 0.01268 0.01271 3.04050 D25 1.01451 -0.00003 0.00000 0.01181 0.01183 1.02633 D26 -2.95488 0.00000 0.00000 0.01134 0.01135 -2.94353 D27 1.22188 0.00000 0.00000 0.01375 0.01376 1.23563 D28 -0.79141 0.00000 0.00000 0.01288 0.01288 -0.77853 D29 -1.19620 0.00003 0.00000 0.00175 0.00178 -1.19443 D30 0.59879 0.00001 0.00000 -0.00045 -0.00046 0.59833 D31 -2.94962 0.00001 0.00000 0.00303 0.00303 -2.94658 D32 1.77649 0.00001 0.00000 -0.00017 -0.00015 1.77634 D33 -2.71170 -0.00001 0.00000 -0.00238 -0.00239 -2.71409 D34 0.02308 0.00000 0.00000 0.00110 0.00110 0.02418 D35 1.03267 -0.00001 0.00000 0.01413 0.01412 1.04679 D36 2.97589 0.00006 0.00000 0.01309 0.01310 2.98899 D37 -1.19932 0.00006 0.00000 0.01450 0.01449 -1.18483 D38 -1.07522 -0.00005 0.00000 0.01223 0.01224 -1.06298 D39 0.86800 0.00002 0.00000 0.01120 0.01122 0.87922 D40 2.97597 0.00001 0.00000 0.01261 0.01261 2.98859 D41 -3.13471 -0.00003 0.00000 0.01372 0.01372 -3.12099 D42 -1.19149 0.00003 0.00000 0.01268 0.01269 -1.17879 D43 0.91649 0.00003 0.00000 0.01409 0.01409 0.93058 D44 -0.57123 -0.00002 0.00000 0.01300 0.01300 -0.55823 D45 1.53519 -0.00002 0.00000 0.01514 0.01515 1.55033 D46 -2.73472 -0.00001 0.00000 0.01430 0.01431 -2.72041 D47 1.15427 0.00000 0.00000 0.01122 0.01120 1.16548 D48 -3.02250 0.00001 0.00000 0.01336 0.01335 -3.00915 D49 -1.00922 0.00001 0.00000 0.01252 0.01251 -0.99671 D50 2.95915 -0.00002 0.00000 0.00954 0.00953 2.96868 D51 -1.21762 -0.00001 0.00000 0.01168 0.01167 -1.20595 D52 0.79565 -0.00001 0.00000 0.01083 0.01084 0.80649 D53 0.00379 0.00003 0.00000 -0.01654 -0.01653 -0.01274 D54 -1.85182 0.00005 0.00000 -0.00963 -0.00963 -1.86146 D55 1.79339 0.00003 0.00000 -0.01213 -0.01214 1.78125 D56 1.85502 -0.00002 0.00000 -0.01111 -0.01110 1.84393 D57 -0.00059 0.00001 0.00000 -0.00420 -0.00419 -0.00479 D58 -2.63857 -0.00001 0.00000 -0.00670 -0.00670 -2.64527 D59 -1.78851 -0.00003 0.00000 -0.01852 -0.01851 -1.80703 D60 2.63906 0.00000 0.00000 -0.01161 -0.01161 2.62744 D61 0.00108 -0.00002 0.00000 -0.01412 -0.01412 -0.01304 D62 1.93916 -0.00001 0.00000 0.00809 0.00805 1.94721 D63 -1.20432 -0.00002 0.00000 0.00601 0.00597 -1.19834 D64 -0.01031 0.00000 0.00000 0.00536 0.00537 -0.00494 D65 3.12940 -0.00001 0.00000 0.00328 0.00329 3.13269 D66 -2.68294 0.00000 0.00000 0.01068 0.01066 -2.67227 D67 0.45677 -0.00001 0.00000 0.00859 0.00858 0.46536 D68 -1.93789 -0.00003 0.00000 0.00521 0.00525 -1.93264 D69 1.20842 -0.00004 0.00000 0.00334 0.00338 1.21180 D70 0.01132 -0.00001 0.00000 0.00172 0.00172 0.01303 D71 -3.12556 -0.00002 0.00000 -0.00014 -0.00016 -3.12571 D72 2.68358 -0.00002 0.00000 0.00306 0.00306 2.68664 D73 -0.45330 -0.00004 0.00000 0.00119 0.00119 -0.45211 D74 -0.00274 0.00002 0.00000 -0.02014 -0.02012 -0.02287 D75 2.08542 0.00001 0.00000 -0.02312 -0.02312 2.06230 D76 -2.16829 0.00002 0.00000 -0.02149 -0.02147 -2.18976 D77 -2.09098 -0.00001 0.00000 -0.02321 -0.02321 -2.11419 D78 -0.00282 -0.00001 0.00000 -0.02620 -0.02620 -0.02902 D79 2.02666 -0.00001 0.00000 -0.02456 -0.02455 2.00210 D80 2.16286 0.00001 0.00000 -0.02164 -0.02164 2.14122 D81 -2.03217 0.00001 0.00000 -0.02462 -0.02463 -2.05680 D82 -0.00269 0.00001 0.00000 -0.02299 -0.02298 -0.02568 D83 0.01739 -0.00001 0.00000 -0.00426 -0.00428 0.01311 D84 -3.12272 0.00000 0.00000 -0.00261 -0.00264 -3.12536 D85 -0.01777 0.00002 0.00000 0.00167 0.00169 -0.01609 D86 3.12010 0.00002 0.00000 0.00314 0.00316 3.12326 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.046108 0.001800 NO RMS Displacement 0.012599 0.001200 NO Predicted change in Energy=-3.482862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477533 2.014403 0.508834 2 6 0 0.751425 1.350981 -0.686658 3 6 0 0.341702 1.248724 1.668979 4 6 0 0.483366 -0.133985 1.564027 5 6 0 -1.206750 0.423903 -0.751366 6 6 0 -1.355101 -0.338736 0.424701 7 6 0 1.449082 -0.708401 0.584649 8 6 0 1.612397 0.134936 -0.671774 9 6 0 -0.993890 -0.537130 -1.866616 10 6 0 -1.240503 -1.770404 0.034001 11 8 0 -1.009832 -1.850374 -1.354141 12 8 0 -1.303520 -2.833118 0.630941 13 8 0 -0.820802 -0.433995 -3.070437 14 1 0 0.215103 3.082090 0.512816 15 1 0 0.689917 1.883694 -1.649681 16 1 0 -0.026313 1.707088 2.598171 17 1 0 0.206062 -0.789477 2.405707 18 1 0 -1.655353 1.401505 -0.944357 19 1 0 -1.929936 -0.050322 1.307876 20 1 0 2.444506 -0.795954 1.103683 21 1 0 1.146078 -1.755088 0.308699 22 1 0 2.681109 0.482333 -0.746405 23 1 0 1.418444 -0.491053 -1.584759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394398 0.000000 3 C 1.396657 2.393190 0.000000 4 C 2.393541 2.709717 1.393904 0.000000 5 C 2.637158 2.167512 2.989332 2.920407 0.000000 6 C 2.983771 2.920225 2.635792 2.172544 1.409525 7 C 2.891940 2.518730 2.496478 1.490551 3.181272 8 C 2.492819 1.490054 2.886921 2.519094 2.835035 9 C 3.783935 2.829025 4.180133 3.756877 1.487506 10 C 4.183524 3.772290 3.780431 2.826760 2.330864 11 O 4.540862 3.714328 4.535450 3.700181 2.361027 12 O 5.165803 4.844125 4.521694 3.368817 3.539537 13 O 4.526754 3.367556 5.161882 4.823808 2.502605 14 H 1.099473 2.173274 2.171167 3.394134 3.268911 15 H 2.172873 1.102260 3.396755 3.800212 2.556424 16 H 2.171090 3.394376 1.099513 2.172274 3.776161 17 H 3.396110 3.800224 2.171504 1.102266 3.665439 18 H 2.652661 2.421062 3.292582 3.636460 1.092792 19 H 3.270698 3.623743 2.641639 2.428300 2.233465 20 H 3.481513 3.268207 2.986981 2.120422 4.273281 21 H 3.833545 3.285446 3.394153 2.154765 3.377505 22 H 2.962872 2.117026 3.448805 3.247771 3.888301 23 H 3.397904 2.155131 3.843568 3.304047 2.902297 6 7 8 9 10 6 C 0.000000 7 C 2.832962 0.000000 8 C 3.198853 1.522001 0.000000 9 C 2.328081 3.464988 2.944835 0.000000 10 C 1.488439 2.943625 3.502496 2.279063 0.000000 11 O 2.359775 3.333056 3.359042 1.409785 1.409448 12 O 2.503424 3.477554 4.359929 3.406644 1.220520 13 O 3.537024 4.311302 3.463773 1.220567 3.405830 14 H 3.765017 3.986939 3.470072 4.496900 5.088688 15 H 3.663925 3.505356 2.205771 2.956798 4.462481 16 H 3.267269 3.473564 3.981152 5.089895 4.488003 17 H 2.562183 2.206337 3.507592 4.444806 2.946142 18 H 2.234482 4.053033 3.515208 2.246418 3.345189 19 H 1.092528 3.517654 4.062199 3.345229 2.248723 20 H 3.886782 1.126025 2.170532 4.551069 3.958922 21 H 2.876700 1.124061 2.179673 3.285557 2.402387 22 H 4.282129 2.169664 1.126233 3.974896 4.589433 23 H 3.428364 2.180484 1.123842 2.429181 3.365579 11 12 13 14 15 11 O 0.000000 12 O 2.234410 0.000000 13 O 2.233279 4.437230 0.000000 14 H 5.414350 6.108179 5.125978 0.000000 15 H 4.113362 5.605652 3.110064 2.517537 0.000000 16 H 5.407736 5.110256 6.111347 2.509505 4.311429 17 H 4.091498 3.099210 5.582918 4.309541 4.881201 18 H 3.340559 4.531818 2.930145 2.906256 2.496053 19 H 3.342620 2.931653 4.532881 3.878829 4.398999 20 H 4.368656 4.291995 5.311923 4.512049 4.223755 21 H 2.724347 2.695649 4.127041 4.930179 4.157411 22 H 4.408391 5.363447 4.301647 3.798099 2.597030 23 H 2.792393 4.219441 2.687883 4.314534 2.484831 16 17 18 19 20 16 H 0.000000 17 H 2.514732 0.000000 18 H 3.911094 4.414544 0.000000 19 H 2.894328 2.512782 2.693650 0.000000 20 H 3.821473 2.589583 5.082533 4.442230 0.000000 21 H 4.313101 2.492684 4.402527 3.656015 1.799403 22 H 4.473963 4.204660 4.437225 5.075976 2.261155 23 H 4.941260 4.181237 3.666076 4.446710 2.893698 21 22 23 21 H 0.000000 22 H 2.911291 0.000000 23 H 2.292848 1.801289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314958 0.667968 -0.673170 2 6 0 -1.385812 1.346252 0.114843 3 6 0 -2.299874 -0.728442 -0.651637 4 6 0 -1.354559 -1.363023 0.152511 5 6 0 0.286685 0.700485 -1.103290 6 6 0 0.297936 -0.708981 -1.097065 7 6 0 -0.947892 -0.746023 1.446990 8 6 0 -0.982294 0.775503 1.430776 9 6 0 1.413639 1.146266 -0.240777 10 6 0 1.435855 -1.132684 -0.236212 11 8 0 2.077729 0.013973 0.273412 12 8 0 1.906374 -2.207179 0.101045 13 8 0 1.863700 2.229842 0.095510 14 1 0 -2.928233 1.206582 -1.409803 15 1 0 -1.238214 2.432231 -0.002815 16 1 0 -2.903416 -1.302474 -1.369378 17 1 0 -1.183216 -2.448215 0.063124 18 1 0 -0.069566 1.336827 -1.917138 19 1 0 -0.058892 -1.356755 -1.901229 20 1 0 -1.654728 -1.123859 2.237910 21 1 0 0.075341 -1.104528 1.743604 22 1 0 -1.728844 1.135640 2.193250 23 1 0 0.014989 1.187526 1.744921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204357 0.8809326 0.6755481 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5836295734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004265 -0.000182 -0.004018 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504011285139E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 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 -0.000259384 0.000119054 0.000023383 2 6 0.000314478 -0.000101456 -0.000372733 3 6 -0.000115522 0.000274509 0.000027330 4 6 0.000292889 -0.000832194 -0.000291429 5 6 0.000030914 0.000471921 -0.000178452 6 6 -0.000048405 -0.000337749 0.000926382 7 6 -0.000396831 0.000203848 0.000303258 8 6 -0.000064446 0.000148861 0.000133019 9 6 0.000093890 -0.000490524 -0.000993118 10 6 -0.000090903 0.000334003 0.000146423 11 8 0.000057122 0.000077610 0.000081703 12 8 -0.000000108 -0.000002638 -0.000040155 13 8 0.000024822 0.000062947 -0.000103169 14 1 0.000057159 0.000004893 0.000004707 15 1 -0.000032555 0.000077774 0.000046580 16 1 0.000026658 0.000032838 0.000019513 17 1 0.000016506 -0.000035837 -0.000007287 18 1 0.000117791 0.000044807 0.000178501 19 1 0.000035203 -0.000072172 0.000058870 20 1 -0.000047806 0.000176942 0.000084641 21 1 0.000093095 -0.000046541 0.000044298 22 1 0.000027439 -0.000077118 -0.000140887 23 1 -0.000132008 -0.000033777 0.000048624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993118 RMS 0.000253462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810877 RMS 0.000128713 Search for a saddle point. Step number 43 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 34 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06667 0.00159 0.00391 0.00764 0.00841 Eigenvalues --- 0.01034 0.01138 0.01403 0.01600 0.01939 Eigenvalues --- 0.02399 0.02623 0.02733 0.02927 0.03232 Eigenvalues --- 0.03533 0.03595 0.03699 0.03734 0.03879 Eigenvalues --- 0.04009 0.04234 0.04440 0.04537 0.05339 Eigenvalues --- 0.06529 0.06591 0.06736 0.07015 0.07706 Eigenvalues --- 0.08642 0.09749 0.09860 0.10419 0.11676 Eigenvalues --- 0.12492 0.13183 0.15240 0.15508 0.20654 Eigenvalues --- 0.25251 0.28391 0.28930 0.29879 0.31069 Eigenvalues --- 0.32469 0.33052 0.33126 0.33259 0.33684 Eigenvalues --- 0.34181 0.34514 0.35237 0.35592 0.36485 Eigenvalues --- 0.38390 0.39819 0.47812 0.51384 0.55512 Eigenvalues --- 0.72408 1.20203 1.21522 Eigenvectors required to have negative eigenvalues: R4 R9 R7 D58 R1 1 0.58329 0.57989 -0.14274 -0.13212 -0.12991 R12 D60 R2 D5 D30 1 -0.12620 0.12484 0.12377 0.11321 -0.11222 RFO step: Lambda0=1.081052958D-06 Lambda=-3.91401414D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01218129 RMS(Int)= 0.00007630 Iteration 2 RMS(Cart)= 0.00009319 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 0.00019 0.00000 -0.00006 -0.00005 2.63498 R2 2.63930 0.00015 0.00000 0.00014 0.00016 2.63946 R3 2.07770 -0.00001 0.00000 0.00003 0.00003 2.07773 R4 4.09600 -0.00012 0.00000 0.00607 0.00606 4.10207 R5 2.81579 -0.00010 0.00000 -0.00053 -0.00053 2.81526 R6 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 R7 2.63410 0.00040 0.00000 0.00094 0.00095 2.63505 R8 2.07778 0.00002 0.00000 -0.00006 -0.00006 2.07772 R9 4.10551 -0.00014 0.00000 -0.00560 -0.00560 4.09991 R10 2.81673 -0.00053 0.00000 -0.00113 -0.00113 2.81560 R11 2.08298 0.00001 0.00000 -0.00003 -0.00003 2.08296 R12 2.66362 0.00074 0.00000 0.00096 0.00096 2.66457 R13 2.81098 0.00081 0.00000 0.00061 0.00061 2.81158 R14 2.06508 -0.00004 0.00000 -0.00041 -0.00041 2.06467 R15 2.81274 -0.00026 0.00000 -0.00016 -0.00016 2.81258 R16 2.06458 0.00001 0.00000 0.00015 0.00015 2.06473 R17 2.87617 0.00017 0.00000 0.00010 0.00010 2.87626 R18 2.12788 -0.00002 0.00000 0.00025 0.00025 2.12813 R19 2.12417 0.00001 0.00000 -0.00013 -0.00013 2.12404 R20 2.12827 0.00001 0.00000 -0.00016 -0.00016 2.12812 R21 2.12375 0.00000 0.00000 0.00035 0.00035 2.12410 R22 2.66411 0.00002 0.00000 -0.00020 -0.00020 2.66390 R23 2.30654 0.00011 0.00000 -0.00004 -0.00004 2.30650 R24 2.66347 0.00024 0.00000 0.00020 0.00020 2.66367 R25 2.30645 -0.00002 0.00000 0.00001 0.00001 2.30646 A1 2.06059 0.00000 0.00000 0.00093 0.00091 2.06149 A2 2.10832 0.00000 0.00000 -0.00055 -0.00054 2.10778 A3 2.10151 0.00001 0.00000 -0.00018 -0.00017 2.10134 A4 1.62246 -0.00002 0.00000 -0.00381 -0.00381 1.61865 A5 2.08658 -0.00008 0.00000 0.00285 0.00281 2.08939 A6 2.10383 -0.00004 0.00000 -0.00107 -0.00106 2.10277 A7 1.74492 -0.00001 0.00000 -0.00352 -0.00353 1.74139 A8 1.70138 -0.00002 0.00000 0.00141 0.00142 1.70280 A9 2.02127 0.00014 0.00000 0.00059 0.00061 2.02187 A10 2.06167 0.00000 0.00000 -0.00032 -0.00034 2.06132 A11 2.10133 -0.00002 0.00000 0.00001 0.00002 2.10135 A12 2.10735 0.00002 0.00000 0.00057 0.00058 2.10793 A13 1.61778 -0.00007 0.00000 0.00114 0.00114 1.61893 A14 2.09162 -0.00008 0.00000 -0.00267 -0.00269 2.08893 A15 2.10231 0.00006 0.00000 0.00048 0.00049 2.10280 A16 1.73896 0.00007 0.00000 0.00336 0.00334 1.74230 A17 1.70268 0.00001 0.00000 -0.00005 -0.00005 1.70264 A18 2.02144 0.00002 0.00000 0.00046 0.00047 2.02191 A19 1.87716 -0.00004 0.00000 -0.00240 -0.00244 1.87472 A20 1.74106 0.00005 0.00000 -0.00262 -0.00261 1.73845 A21 1.56430 -0.00005 0.00000 -0.00028 -0.00026 1.56404 A22 1.86613 0.00005 0.00000 0.00099 0.00099 1.86712 A23 2.19960 -0.00004 0.00000 -0.00042 -0.00042 2.19917 A24 2.09937 0.00001 0.00000 0.00213 0.00212 2.10149 A25 1.87287 -0.00002 0.00000 0.00274 0.00270 1.87558 A26 1.73468 0.00006 0.00000 0.00338 0.00340 1.73808 A27 1.56723 -0.00002 0.00000 -0.00268 -0.00267 1.56456 A28 1.86848 -0.00015 0.00000 -0.00114 -0.00114 1.86734 A29 2.19818 0.00012 0.00000 0.00019 0.00020 2.19838 A30 2.10205 0.00002 0.00000 -0.00054 -0.00054 2.10151 A31 1.98056 0.00017 0.00000 0.00058 0.00049 1.98105 A32 1.87533 -0.00010 0.00000 -0.00245 -0.00242 1.87290 A33 1.92357 -0.00006 0.00000 0.00062 0.00064 1.92421 A34 1.90576 -0.00003 0.00000 -0.00063 -0.00060 1.90516 A35 1.92008 -0.00003 0.00000 0.00024 0.00027 1.92035 A36 1.85360 0.00005 0.00000 0.00164 0.00163 1.85523 A37 1.98062 0.00003 0.00000 0.00068 0.00059 1.98121 A38 1.87120 -0.00002 0.00000 0.00193 0.00195 1.87315 A39 1.92489 0.00001 0.00000 -0.00093 -0.00089 1.92400 A40 1.90439 0.00001 0.00000 0.00078 0.00081 1.90520 A41 1.92140 -0.00004 0.00000 -0.00109 -0.00107 1.92033 A42 1.85641 0.00000 0.00000 -0.00140 -0.00141 1.85500 A43 1.90463 -0.00036 0.00000 -0.00092 -0.00092 1.90371 A44 2.35345 0.00012 0.00000 0.00021 0.00021 2.35365 A45 2.02510 0.00024 0.00000 0.00071 0.00071 2.02582 A46 1.90254 0.00018 0.00000 0.00065 0.00065 1.90320 A47 2.35342 -0.00005 0.00000 0.00007 0.00007 2.35349 A48 2.02722 -0.00013 0.00000 -0.00072 -0.00072 2.02650 A49 1.88285 0.00028 0.00000 0.00041 0.00041 1.88326 D1 1.19694 0.00005 0.00000 -0.00087 -0.00089 1.19606 D2 -0.60463 0.00009 0.00000 0.00496 0.00498 -0.59966 D3 2.95066 0.00001 0.00000 -0.00172 -0.00171 2.94895 D4 -1.77432 -0.00001 0.00000 -0.00220 -0.00221 -1.77653 D5 2.70729 0.00003 0.00000 0.00363 0.00365 2.71094 D6 -0.02060 -0.00005 0.00000 -0.00305 -0.00304 -0.02364 D7 -0.00359 0.00000 0.00000 0.00382 0.00382 0.00022 D8 -2.97497 -0.00006 0.00000 0.00209 0.00209 -2.97288 D9 2.96836 0.00006 0.00000 0.00510 0.00510 2.97346 D10 -0.00302 0.00000 0.00000 0.00337 0.00337 0.00035 D11 -1.02511 0.00000 0.00000 -0.01134 -0.01134 -1.03645 D12 -2.96862 -0.00006 0.00000 -0.01062 -0.01061 -2.97923 D13 1.20789 -0.00007 0.00000 -0.01248 -0.01247 1.19542 D14 1.08151 -0.00009 0.00000 -0.00989 -0.00990 1.07161 D15 -0.86200 -0.00015 0.00000 -0.00917 -0.00918 -0.87117 D16 -2.96867 -0.00016 0.00000 -0.01103 -0.01104 -2.97971 D17 3.14043 0.00004 0.00000 -0.00975 -0.00975 3.13069 D18 1.19693 -0.00002 0.00000 -0.00902 -0.00902 1.18791 D19 -0.90975 -0.00002 0.00000 -0.01088 -0.01088 -0.92063 D20 0.59283 -0.00006 0.00000 -0.02020 -0.02020 0.57263 D21 -1.51119 -0.00008 0.00000 -0.02292 -0.02292 -1.53412 D22 2.75783 -0.00008 0.00000 -0.02186 -0.02187 2.73596 D23 -1.13866 -0.00001 0.00000 -0.01435 -0.01432 -1.15298 D24 3.04050 -0.00003 0.00000 -0.01707 -0.01705 3.02345 D25 1.02633 -0.00003 0.00000 -0.01600 -0.01599 1.01034 D26 -2.94353 -0.00002 0.00000 -0.01424 -0.01423 -2.95776 D27 1.23563 -0.00004 0.00000 -0.01696 -0.01695 1.21868 D28 -0.77853 -0.00004 0.00000 -0.01590 -0.01590 -0.79443 D29 -1.19443 -0.00007 0.00000 -0.00214 -0.00213 -1.19656 D30 0.59833 -0.00005 0.00000 0.00198 0.00197 0.60030 D31 -2.94658 -0.00005 0.00000 -0.00284 -0.00284 -2.94943 D32 1.77634 -0.00001 0.00000 -0.00046 -0.00045 1.77589 D33 -2.71409 0.00001 0.00000 0.00366 0.00365 -2.71044 D34 0.02418 0.00001 0.00000 -0.00116 -0.00116 0.02302 D35 1.04679 0.00004 0.00000 -0.01089 -0.01090 1.03589 D36 2.98899 -0.00010 0.00000 -0.00997 -0.00997 2.97902 D37 -1.18483 -0.00007 0.00000 -0.01070 -0.01071 -1.19554 D38 -1.06298 0.00013 0.00000 -0.00894 -0.00892 -1.07190 D39 0.87922 -0.00001 0.00000 -0.00801 -0.00799 0.87123 D40 2.98859 0.00002 0.00000 -0.00875 -0.00873 2.97986 D41 -3.12099 0.00009 0.00000 -0.01020 -0.01020 -3.13119 D42 -1.17879 -0.00005 0.00000 -0.00927 -0.00927 -1.18806 D43 0.93058 -0.00002 0.00000 -0.01001 -0.01001 0.92056 D44 -0.55823 0.00002 0.00000 -0.01741 -0.01741 -0.57564 D45 1.55033 0.00001 0.00000 -0.01954 -0.01954 1.53080 D46 -2.72041 -0.00002 0.00000 -0.01863 -0.01862 -2.73903 D47 1.16548 -0.00005 0.00000 -0.01473 -0.01474 1.15073 D48 -3.00915 -0.00006 0.00000 -0.01685 -0.01687 -3.02602 D49 -0.99671 -0.00009 0.00000 -0.01595 -0.01595 -1.01266 D50 2.96868 0.00001 0.00000 -0.01285 -0.01286 2.95582 D51 -1.20595 0.00000 0.00000 -0.01498 -0.01499 -1.22094 D52 0.80649 -0.00003 0.00000 -0.01408 -0.01407 0.79242 D53 -0.01274 -0.00006 0.00000 0.01312 0.01312 0.00038 D54 -1.86146 -0.00007 0.00000 0.00867 0.00866 -1.85279 D55 1.78125 -0.00005 0.00000 0.01189 0.01188 1.79313 D56 1.84393 -0.00001 0.00000 0.00959 0.00960 1.85353 D57 -0.00479 -0.00001 0.00000 0.00514 0.00514 0.00035 D58 -2.64527 0.00000 0.00000 0.00836 0.00836 -2.63691 D59 -1.80703 0.00005 0.00000 0.01566 0.01567 -1.79136 D60 2.62744 0.00005 0.00000 0.01121 0.01121 2.63865 D61 -0.01304 0.00006 0.00000 0.01443 0.01443 0.00139 D62 1.94721 -0.00001 0.00000 -0.00875 -0.00878 1.93843 D63 -1.19834 0.00001 0.00000 -0.00802 -0.00804 -1.20639 D64 -0.00494 0.00000 0.00000 -0.00540 -0.00539 -0.01033 D65 3.13269 0.00002 0.00000 -0.00466 -0.00465 3.12804 D66 -2.67227 -0.00003 0.00000 -0.01018 -0.01018 -2.68246 D67 0.46536 -0.00002 0.00000 -0.00944 -0.00944 0.45592 D68 -1.93264 0.00006 0.00000 -0.00728 -0.00725 -1.93988 D69 1.21180 0.00002 0.00000 -0.00705 -0.00702 1.20478 D70 0.01303 0.00001 0.00000 -0.00330 -0.00330 0.00973 D71 -3.12571 -0.00002 0.00000 -0.00307 -0.00308 -3.12879 D72 2.68664 0.00004 0.00000 -0.00604 -0.00603 2.68061 D73 -0.45211 0.00001 0.00000 -0.00581 -0.00581 -0.45792 D74 -0.02287 0.00004 0.00000 0.02482 0.02482 0.00195 D75 2.06230 0.00005 0.00000 0.02824 0.02824 2.09054 D76 -2.18976 0.00003 0.00000 0.02638 0.02639 -2.16337 D77 -2.11419 0.00009 0.00000 0.02799 0.02800 -2.08619 D78 -0.02902 0.00009 0.00000 0.03141 0.03142 0.00240 D79 2.00210 0.00008 0.00000 0.02956 0.02957 2.03167 D80 2.14122 0.00006 0.00000 0.02624 0.02623 2.16745 D81 -2.05680 0.00007 0.00000 0.02966 0.02965 -2.02715 D82 -0.02568 0.00006 0.00000 0.02780 0.02781 0.00213 D83 0.01311 0.00001 0.00000 0.00332 0.00331 0.01642 D84 -3.12536 -0.00001 0.00000 0.00274 0.00272 -3.12264 D85 -0.01609 -0.00002 0.00000 -0.00011 -0.00010 -0.01619 D86 3.12326 0.00001 0.00000 -0.00029 -0.00028 3.12298 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.047535 0.001800 NO RMS Displacement 0.012181 0.001200 NO Predicted change in Energy=-1.934628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479874 2.013322 0.506389 2 6 0 0.755780 1.347115 -0.687056 3 6 0 0.337415 1.250971 1.668029 4 6 0 0.479598 -0.132510 1.567364 5 6 0 -1.209314 0.427012 -0.749059 6 6 0 -1.352031 -0.342736 0.423677 7 6 0 1.453171 -0.705502 0.595871 8 6 0 1.607043 0.124616 -0.670569 9 6 0 -1.001634 -0.526591 -1.872063 10 6 0 -1.231800 -1.771257 0.023591 11 8 0 -1.007940 -1.842382 -1.366254 12 8 0 -1.286153 -2.837994 0.614188 13 8 0 -0.838365 -0.415711 -3.076547 14 1 0 0.222061 3.082157 0.507272 15 1 0 0.697392 1.879027 -1.650713 16 1 0 -0.034194 1.712404 2.594228 17 1 0 0.200200 -0.786066 2.409838 18 1 0 -1.654653 1.407851 -0.931669 19 1 0 -1.928617 -0.062908 1.308570 20 1 0 2.448736 -0.770799 1.118194 21 1 0 1.165385 -1.759645 0.332579 22 1 0 2.677862 0.460350 -0.764612 23 1 0 1.394905 -0.509102 -1.574357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394370 0.000000 3 C 1.396740 2.393888 0.000000 4 C 2.393796 2.710715 1.394406 0.000000 5 C 2.635505 2.170721 2.985564 2.920839 0.000000 6 C 2.985587 2.920992 2.634871 2.169581 1.410032 7 C 2.889173 2.519027 2.494438 1.489954 3.190651 8 C 2.494584 1.489773 2.889580 2.519045 2.833632 9 C 3.781938 2.829048 4.181510 3.765501 1.487826 10 C 4.181622 3.765599 3.781597 2.828005 2.330210 11 O 4.537272 3.707413 4.537146 3.707094 2.360431 12 O 5.163888 4.835066 4.523957 3.368392 3.539013 13 O 4.524974 3.370240 5.164426 4.835611 2.502996 14 H 1.099490 2.172935 2.171154 3.394732 3.267568 15 H 2.172197 1.102259 3.396777 3.801281 2.560637 16 H 2.171149 3.394749 1.099481 2.173048 3.769709 17 H 3.396749 3.801300 2.172240 1.102253 3.665640 18 H 2.644015 2.423574 3.278930 3.629450 1.092574 19 H 3.279490 3.629969 2.643935 2.423081 2.234111 20 H 3.464398 3.257391 2.974483 2.118176 4.278168 21 H 3.838674 3.295359 3.395993 2.154662 3.404498 22 H 2.976293 2.118200 3.467062 3.259135 3.887351 23 H 3.395498 2.154374 3.837866 3.293936 2.887799 6 7 8 9 10 6 C 0.000000 7 C 2.833798 0.000000 8 C 3.189344 1.522053 0.000000 9 C 2.329592 3.485509 2.944971 0.000000 10 C 1.488354 2.944896 3.483565 2.279402 0.000000 11 O 2.360337 3.346565 3.345325 1.409677 1.409554 12 O 2.503387 3.471564 4.335694 3.406608 1.220527 13 O 3.538467 4.338407 3.472852 1.220546 3.406340 14 H 3.770232 3.983698 3.471676 4.492408 5.089528 15 H 3.665988 3.506870 2.205925 2.953419 4.455295 16 H 3.266740 3.471592 3.984172 5.088889 4.492030 17 H 2.559453 2.206105 3.506773 4.454930 2.952186 18 H 2.234524 4.056872 3.514758 2.247852 3.346349 19 H 1.092607 3.515304 4.056236 3.345254 2.248373 20 H 3.887342 1.126159 2.170228 4.572344 3.968050 21 H 2.890211 1.123993 2.179864 3.328188 2.417045 22 H 4.277502 2.170252 1.126151 3.967265 4.570207 23 H 3.400805 2.179876 1.124026 2.415022 3.323560 11 12 13 14 15 11 O 0.000000 12 O 2.234009 0.000000 13 O 2.233662 4.437285 0.000000 14 H 5.410554 6.110183 5.118920 0.000000 15 H 4.103409 5.595938 3.107632 2.516021 0.000000 16 H 5.410185 5.118015 6.110095 2.509438 4.310744 17 H 4.102959 3.105481 5.596088 4.310845 4.882417 18 H 3.342322 4.533505 2.931246 2.897570 2.504226 19 H 3.341985 2.931899 4.532369 3.893447 4.407312 20 H 4.389691 4.298455 5.341065 4.491835 4.213744 21 H 2.759750 2.692987 4.176519 4.935932 4.170420 22 H 4.387446 5.337938 4.298416 3.810843 2.592313 23 H 2.755831 4.171515 2.693101 4.313454 2.489080 16 17 18 19 20 16 H 0.000000 17 H 2.516206 0.000000 18 H 3.892376 4.406747 0.000000 19 H 2.897152 2.503520 2.693856 0.000000 20 H 3.809188 2.593162 5.078017 4.438308 0.000000 21 H 4.313835 2.488863 4.425378 3.661192 1.800555 22 H 4.494964 4.215388 4.438058 5.078537 2.261236 23 H 4.935029 4.168673 3.658902 4.422234 2.903253 21 22 23 21 H 0.000000 22 H 2.901688 0.000000 23 H 2.291930 1.800417 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306681 0.699698 -0.662733 2 6 0 -1.370296 1.355816 0.135366 3 6 0 -2.306930 -0.697041 -0.664134 4 6 0 -1.370849 -1.354898 0.132950 5 6 0 0.292373 0.705697 -1.099505 6 6 0 0.291643 -0.704335 -1.099921 7 6 0 -0.966562 -0.761754 1.438590 8 6 0 -0.964864 0.760297 1.439362 9 6 0 1.425579 1.139309 -0.238430 10 6 0 1.424420 -1.140093 -0.238454 11 8 0 2.077201 -0.000804 0.274131 12 8 0 1.884504 -2.219477 0.097611 13 8 0 1.887630 2.217807 0.097852 14 1 0 -2.915301 1.256885 -1.389371 15 1 0 -1.211244 2.441711 0.032860 16 1 0 -2.915487 -1.252552 -1.392092 17 1 0 -1.212321 -2.440704 0.028757 18 1 0 -0.065845 1.348372 -1.907197 19 1 0 -0.066333 -1.345483 -1.908978 20 1 0 -1.694863 -1.130906 2.214179 21 1 0 0.043468 -1.147979 1.745234 22 1 0 -1.690463 1.130323 2.217052 23 1 0 0.046713 1.143948 1.744255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202127 0.8808410 0.6754335 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5662751252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004139 0.000052 0.004650 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504195071474E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9989 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 -0.000003678 0.000002852 0.000037432 2 6 -0.000014999 -0.000026845 -0.000070030 3 6 0.000003567 0.000054274 -0.000050554 4 6 0.000061756 -0.000131780 -0.000043716 5 6 0.000066544 0.000161806 0.000042373 6 6 -0.000015870 -0.000094477 0.000214145 7 6 -0.000083955 0.000077591 0.000073406 8 6 -0.000009741 0.000014463 0.000002260 9 6 0.000040375 -0.000129138 -0.000324151 10 6 -0.000035533 0.000062963 0.000041781 11 8 -0.000008759 0.000010662 0.000067841 12 8 0.000006267 -0.000006623 0.000006885 13 8 0.000017605 0.000039164 -0.000049418 14 1 -0.000003578 -0.000003484 -0.000000880 15 1 -0.000011481 0.000005288 0.000004680 16 1 0.000003519 -0.000004702 0.000002977 17 1 -0.000001581 0.000000317 0.000003642 18 1 -0.000019937 -0.000000964 0.000023800 19 1 0.000001316 -0.000021707 0.000009575 20 1 -0.000005915 -0.000011453 -0.000000252 21 1 -0.000008401 0.000001146 0.000004987 22 1 0.000002493 0.000006479 0.000005339 23 1 0.000019985 -0.000005831 -0.000002121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324151 RMS 0.000064181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247565 RMS 0.000033437 Search for a saddle point. Step number 44 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 34 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06507 0.00174 0.00380 0.00795 0.00842 Eigenvalues --- 0.00990 0.01142 0.01406 0.01606 0.01940 Eigenvalues --- 0.02400 0.02608 0.02734 0.02929 0.03237 Eigenvalues --- 0.03532 0.03597 0.03700 0.03736 0.03887 Eigenvalues --- 0.04010 0.04236 0.04428 0.04528 0.05325 Eigenvalues --- 0.06529 0.06596 0.06756 0.07017 0.07716 Eigenvalues --- 0.08635 0.09753 0.09865 0.10418 0.11718 Eigenvalues --- 0.12492 0.13212 0.15243 0.15536 0.20730 Eigenvalues --- 0.25325 0.28401 0.29013 0.29891 0.31229 Eigenvalues --- 0.32513 0.33062 0.33134 0.33261 0.33696 Eigenvalues --- 0.34251 0.34550 0.35252 0.35595 0.36577 Eigenvalues --- 0.38475 0.39875 0.47838 0.51501 0.55628 Eigenvalues --- 0.72484 1.20213 1.21535 Eigenvectors required to have negative eigenvalues: R4 R9 R7 D58 R1 1 0.58273 0.58272 -0.14049 -0.13153 -0.12874 D60 R2 R12 D30 D5 1 0.12447 0.12442 -0.12343 -0.11306 0.11257 RFO step: Lambda0=8.489220338D-08 Lambda=-9.61275935D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103866 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00003 0.00000 0.00006 0.00006 2.63504 R2 2.63946 -0.00001 0.00000 0.00003 0.00003 2.63949 R3 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 4.10207 -0.00004 0.00000 -0.00063 -0.00063 4.10144 R5 2.81526 -0.00001 0.00000 -0.00004 -0.00004 2.81522 R6 2.08297 0.00000 0.00000 -0.00003 -0.00003 2.08293 R7 2.63505 0.00004 0.00000 -0.00002 -0.00002 2.63503 R8 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R9 4.09991 -0.00003 0.00000 0.00169 0.00169 4.10160 R10 2.81560 -0.00011 0.00000 -0.00042 -0.00042 2.81518 R11 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R12 2.66457 0.00017 0.00000 0.00025 0.00025 2.66483 R13 2.81158 0.00025 0.00000 0.00094 0.00094 2.81252 R14 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R15 2.81258 -0.00007 0.00000 -0.00035 -0.00035 2.81223 R16 2.06473 0.00000 0.00000 -0.00007 -0.00007 2.06466 R17 2.87626 0.00004 0.00000 0.00008 0.00008 2.87634 R18 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R19 2.12404 0.00000 0.00000 0.00006 0.00006 2.12410 R20 2.12812 0.00000 0.00000 0.00004 0.00004 2.12815 R21 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12408 R22 2.66390 0.00005 0.00000 -0.00003 -0.00003 2.66387 R23 2.30650 0.00005 0.00000 -0.00003 -0.00003 2.30647 R24 2.66367 0.00007 0.00000 0.00013 0.00013 2.66380 R25 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 A1 2.06149 0.00001 0.00000 0.00005 0.00005 2.06154 A2 2.10778 0.00000 0.00000 -0.00001 -0.00001 2.10777 A3 2.10134 0.00000 0.00000 -0.00008 -0.00008 2.10127 A4 1.61865 0.00000 0.00000 -0.00004 -0.00004 1.61861 A5 2.08939 -0.00003 0.00000 -0.00035 -0.00035 2.08904 A6 2.10277 0.00000 0.00000 0.00004 0.00004 2.10281 A7 1.74139 0.00000 0.00000 0.00033 0.00033 1.74172 A8 1.70280 -0.00001 0.00000 -0.00020 -0.00020 1.70260 A9 2.02187 0.00002 0.00000 0.00028 0.00028 2.02215 A10 2.06132 0.00001 0.00000 0.00026 0.00026 2.06158 A11 2.10135 0.00000 0.00000 -0.00006 -0.00006 2.10129 A12 2.10793 -0.00001 0.00000 -0.00020 -0.00020 2.10773 A13 1.61893 -0.00001 0.00000 -0.00069 -0.00069 1.61824 A14 2.08893 -0.00003 0.00000 0.00008 0.00008 2.08900 A15 2.10280 0.00001 0.00000 0.00003 0.00003 2.10282 A16 1.74230 0.00001 0.00000 -0.00033 -0.00033 1.74197 A17 1.70264 -0.00001 0.00000 0.00007 0.00007 1.70271 A18 2.02191 0.00001 0.00000 0.00027 0.00027 2.02218 A19 1.87472 -0.00001 0.00000 0.00047 0.00047 1.87519 A20 1.73845 0.00000 0.00000 -0.00001 -0.00001 1.73844 A21 1.56404 0.00001 0.00000 0.00010 0.00010 1.56415 A22 1.86712 0.00002 0.00000 0.00018 0.00018 1.86730 A23 2.19917 -0.00002 0.00000 -0.00046 -0.00046 2.19871 A24 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A25 1.87558 -0.00001 0.00000 -0.00042 -0.00042 1.87516 A26 1.73808 0.00001 0.00000 -0.00031 -0.00031 1.73777 A27 1.56456 0.00001 0.00000 -0.00021 -0.00021 1.56435 A28 1.86734 -0.00002 0.00000 -0.00009 -0.00009 1.86725 A29 2.19838 0.00002 0.00000 0.00044 0.00044 2.19882 A30 2.10151 0.00000 0.00000 0.00013 0.00013 2.10164 A31 1.98105 0.00004 0.00000 0.00032 0.00032 1.98137 A32 1.87290 -0.00002 0.00000 0.00008 0.00008 1.87298 A33 1.92421 -0.00002 0.00000 -0.00007 -0.00007 1.92414 A34 1.90516 -0.00001 0.00000 -0.00003 -0.00003 1.90513 A35 1.92035 -0.00001 0.00000 -0.00007 -0.00007 1.92028 A36 1.85523 0.00000 0.00000 -0.00026 -0.00026 1.85497 A37 1.98121 -0.00001 0.00000 0.00002 0.00002 1.98123 A38 1.87315 0.00000 0.00000 -0.00015 -0.00015 1.87299 A39 1.92400 0.00001 0.00000 0.00022 0.00022 1.92422 A40 1.90520 0.00000 0.00000 -0.00007 -0.00007 1.90513 A41 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92030 A42 1.85500 0.00000 0.00000 0.00001 0.00001 1.85501 A43 1.90371 -0.00013 0.00000 -0.00058 -0.00058 1.90313 A44 2.35365 0.00003 0.00000 -0.00016 -0.00016 2.35350 A45 2.02582 0.00010 0.00000 0.00074 0.00074 2.02656 A46 1.90320 0.00003 0.00000 0.00011 0.00011 1.90331 A47 2.35349 -0.00002 0.00000 0.00008 0.00008 2.35357 A48 2.02650 -0.00001 0.00000 -0.00019 -0.00019 2.02630 A49 1.88326 0.00009 0.00000 0.00038 0.00038 1.88364 D1 1.19606 0.00001 0.00000 0.00036 0.00036 1.19641 D2 -0.59966 0.00001 0.00000 0.00006 0.00006 -0.59960 D3 2.94895 0.00000 0.00000 0.00010 0.00010 2.94904 D4 -1.77653 0.00001 0.00000 0.00065 0.00065 -1.77588 D5 2.71094 0.00000 0.00000 0.00035 0.00035 2.71129 D6 -0.02364 0.00000 0.00000 0.00039 0.00039 -0.02325 D7 0.00022 0.00000 0.00000 -0.00031 -0.00031 -0.00009 D8 -2.97288 -0.00001 0.00000 -0.00027 -0.00027 -2.97315 D9 2.97346 0.00000 0.00000 -0.00059 -0.00059 2.97286 D10 0.00035 0.00000 0.00000 -0.00055 -0.00055 -0.00020 D11 -1.03645 0.00001 0.00000 0.00108 0.00108 -1.03537 D12 -2.97923 -0.00001 0.00000 0.00074 0.00074 -2.97849 D13 1.19542 0.00000 0.00000 0.00074 0.00074 1.19615 D14 1.07161 -0.00001 0.00000 0.00076 0.00076 1.07237 D15 -0.87117 -0.00003 0.00000 0.00042 0.00042 -0.87075 D16 -2.97971 -0.00003 0.00000 0.00042 0.00042 -2.97929 D17 3.13069 0.00001 0.00000 0.00108 0.00108 3.13176 D18 1.18791 -0.00001 0.00000 0.00074 0.00074 1.18865 D19 -0.92063 0.00000 0.00000 0.00073 0.00073 -0.91990 D20 0.57263 0.00000 0.00000 0.00128 0.00128 0.57391 D21 -1.53412 0.00000 0.00000 0.00146 0.00146 -1.53266 D22 2.73596 0.00000 0.00000 0.00141 0.00141 2.73737 D23 -1.15298 0.00000 0.00000 0.00122 0.00122 -1.15176 D24 3.02345 0.00000 0.00000 0.00140 0.00140 3.02485 D25 1.01034 0.00000 0.00000 0.00136 0.00136 1.01170 D26 -2.95776 0.00000 0.00000 0.00120 0.00120 -2.95656 D27 1.21868 0.00000 0.00000 0.00137 0.00137 1.22005 D28 -0.79443 0.00000 0.00000 0.00133 0.00133 -0.79310 D29 -1.19656 -0.00001 0.00000 0.00006 0.00006 -1.19649 D30 0.60030 0.00000 0.00000 -0.00071 -0.00071 0.59958 D31 -2.94943 0.00000 0.00000 0.00040 0.00040 -2.94903 D32 1.77589 0.00000 0.00000 0.00003 0.00003 1.77592 D33 -2.71044 0.00000 0.00000 -0.00074 -0.00074 -2.71119 D34 0.02302 0.00000 0.00000 0.00037 0.00037 0.02339 D35 1.03589 0.00000 0.00000 0.00103 0.00103 1.03692 D36 2.97902 -0.00002 0.00000 0.00068 0.00068 2.97970 D37 -1.19554 -0.00002 0.00000 0.00074 0.00074 -1.19480 D38 -1.07190 0.00002 0.00000 0.00116 0.00116 -1.07074 D39 0.87123 0.00000 0.00000 0.00081 0.00081 0.87204 D40 2.97986 0.00000 0.00000 0.00087 0.00087 2.98073 D41 -3.13119 0.00001 0.00000 0.00094 0.00094 -3.13026 D42 -1.18806 -0.00001 0.00000 0.00059 0.00059 -1.18748 D43 0.92056 -0.00001 0.00000 0.00065 0.00065 0.92121 D44 -0.57564 0.00001 0.00000 0.00202 0.00202 -0.57361 D45 1.53080 0.00001 0.00000 0.00224 0.00224 1.53303 D46 -2.73903 0.00000 0.00000 0.00193 0.00193 -2.73710 D47 1.15073 0.00000 0.00000 0.00103 0.00103 1.15177 D48 -3.02602 0.00000 0.00000 0.00125 0.00125 -3.02477 D49 -1.01266 -0.00001 0.00000 0.00094 0.00094 -1.01172 D50 2.95582 0.00001 0.00000 0.00101 0.00101 2.95683 D51 -1.22094 0.00001 0.00000 0.00123 0.00123 -1.21971 D52 0.79242 0.00000 0.00000 0.00092 0.00092 0.79335 D53 0.00038 -0.00001 0.00000 -0.00127 -0.00127 -0.00089 D54 -1.85279 -0.00001 0.00000 -0.00071 -0.00071 -1.85350 D55 1.79313 -0.00001 0.00000 -0.00168 -0.00168 1.79145 D56 1.85353 -0.00001 0.00000 -0.00101 -0.00101 1.85252 D57 0.00035 0.00000 0.00000 -0.00045 -0.00045 -0.00010 D58 -2.63691 0.00000 0.00000 -0.00142 -0.00142 -2.63833 D59 -1.79136 -0.00001 0.00000 -0.00157 -0.00157 -1.79293 D60 2.63865 0.00000 0.00000 -0.00101 -0.00101 2.63764 D61 0.00139 0.00000 0.00000 -0.00198 -0.00198 -0.00059 D62 1.93843 0.00000 0.00000 0.00108 0.00108 1.93950 D63 -1.20639 0.00000 0.00000 0.00128 0.00128 -1.20511 D64 -0.01033 0.00000 0.00000 0.00051 0.00051 -0.00982 D65 3.12804 0.00001 0.00000 0.00071 0.00071 3.12876 D66 -2.68246 0.00001 0.00000 0.00119 0.00119 -2.68126 D67 0.45592 0.00001 0.00000 0.00140 0.00140 0.45731 D68 -1.93988 0.00002 0.00000 0.00086 0.00086 -1.93902 D69 1.20478 0.00001 0.00000 0.00054 0.00054 1.20532 D70 0.00973 0.00000 0.00000 0.00025 0.00025 0.00998 D71 -3.12879 -0.00001 0.00000 -0.00006 -0.00006 -3.12886 D72 2.68061 0.00001 0.00000 0.00127 0.00127 2.68187 D73 -0.45792 0.00000 0.00000 0.00095 0.00095 -0.45697 D74 0.00195 0.00000 0.00000 -0.00215 -0.00215 -0.00019 D75 2.09054 -0.00001 0.00000 -0.00238 -0.00238 2.08816 D76 -2.16337 -0.00001 0.00000 -0.00242 -0.00242 -2.16578 D77 -2.08619 0.00000 0.00000 -0.00243 -0.00243 -2.08862 D78 0.00240 -0.00001 0.00000 -0.00266 -0.00266 -0.00027 D79 2.03167 -0.00001 0.00000 -0.00270 -0.00270 2.02897 D80 2.16745 0.00000 0.00000 -0.00206 -0.00206 2.16539 D81 -2.02715 0.00000 0.00000 -0.00229 -0.00229 -2.02944 D82 0.00213 -0.00001 0.00000 -0.00233 -0.00233 -0.00020 D83 0.01642 0.00000 0.00000 -0.00035 -0.00035 0.01606 D84 -3.12264 0.00000 0.00000 -0.00051 -0.00051 -3.12315 D85 -0.01619 0.00000 0.00000 0.00006 0.00006 -0.01613 D86 3.12298 0.00001 0.00000 0.00031 0.00031 3.12330 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004016 0.001800 NO RMS Displacement 0.001039 0.001200 YES Predicted change in Energy=-4.382109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479456 2.013217 0.506407 2 6 0 0.755481 1.347388 -0.687259 3 6 0 0.337769 1.250612 1.667995 4 6 0 0.480354 -0.132823 1.567391 5 6 0 -1.209039 0.426841 -0.749233 6 6 0 -1.352563 -0.342334 0.423941 7 6 0 1.452886 -0.705626 0.595087 8 6 0 1.607498 0.125442 -0.670688 9 6 0 -1.000794 -0.527504 -1.872160 10 6 0 -1.232975 -1.770898 0.024513 11 8 0 -1.008365 -1.842842 -1.365239 12 8 0 -1.288008 -2.837429 0.615443 13 8 0 -0.836240 -0.416851 -3.076476 14 1 0 0.220704 3.081821 0.507511 15 1 0 0.696608 1.879421 -1.650800 16 1 0 -0.033662 1.711810 2.594390 17 1 0 0.201165 -0.786446 2.409876 18 1 0 -1.654728 1.407434 -0.932352 19 1 0 -1.928445 -0.061809 1.309024 20 1 0 2.448550 -0.772743 1.117012 21 1 0 1.163941 -1.759243 0.330838 22 1 0 2.678176 0.462104 -0.763244 23 1 0 1.396953 -0.507920 -1.575086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394402 0.000000 3 C 1.396757 2.393966 0.000000 4 C 2.393987 2.711119 1.394397 0.000000 5 C 2.635193 2.170389 2.985667 2.921305 0.000000 6 C 2.985250 2.921263 2.634838 2.170474 1.410166 7 C 2.889210 2.519058 2.494290 1.489730 3.189910 8 C 2.494339 1.489752 2.889232 2.519157 2.833707 9 C 3.782061 2.829084 4.181644 3.765645 1.488323 10 C 4.181408 3.766203 3.781242 2.828297 2.330089 11 O 4.537164 3.707880 4.536744 3.706854 2.360337 12 O 5.163776 4.835863 4.523615 3.368710 3.538931 13 O 4.524747 3.369640 5.164178 4.835245 2.503368 14 H 1.099486 2.172952 2.171118 3.394805 3.266878 15 H 2.172234 1.102242 3.396847 3.801664 2.560138 16 H 2.171132 3.394816 1.099488 2.172927 3.769944 17 H 3.396874 3.801679 2.172246 1.102249 3.666158 18 H 2.644191 2.423383 3.279702 3.630383 1.092582 19 H 3.278402 3.629662 2.643300 2.423657 2.234446 20 H 3.465796 3.258348 2.975390 2.118049 4.277831 21 H 3.838073 3.294620 3.395553 2.154437 3.402433 22 H 2.975287 2.118079 3.465570 3.258253 3.887400 23 H 3.395666 2.154505 3.838213 3.294846 2.889118 6 7 8 9 10 6 C 0.000000 7 C 2.834046 0.000000 8 C 3.190453 1.522092 0.000000 9 C 2.330260 3.484191 2.945007 0.000000 10 C 1.488166 2.945202 3.485355 2.279760 0.000000 11 O 2.360331 3.345728 3.346533 1.409659 1.409623 12 O 2.503265 3.472392 4.337822 3.406819 1.220539 13 O 3.539076 4.336343 3.471852 1.220532 3.406901 14 H 3.769217 3.983804 3.471531 4.492452 5.088748 15 H 3.666040 3.506912 2.206079 2.953551 4.455872 16 H 3.266475 3.471460 3.983806 5.089199 4.491312 17 H 2.560321 2.206082 3.507020 4.455064 2.952264 18 H 2.234396 4.056521 3.514839 2.248301 3.345932 19 H 1.092569 3.515339 4.056750 3.346244 2.248252 20 H 3.887681 1.126169 2.170248 4.570916 3.967808 21 H 2.889480 1.124023 2.179870 3.325126 2.416440 22 H 4.278245 2.170251 1.126169 3.967850 4.572085 23 H 3.403434 2.179878 1.124017 2.416159 3.327214 11 12 13 14 15 11 O 0.000000 12 O 2.233944 0.000000 13 O 2.234146 4.437742 0.000000 14 H 5.410186 6.109450 5.118868 0.000000 15 H 4.104110 5.596716 3.107256 2.516061 0.000000 16 H 5.409645 5.117147 6.110160 2.509322 4.310804 17 H 4.102491 3.105504 5.595790 4.310785 4.882766 18 H 3.342076 4.533102 2.931758 2.897244 2.503542 19 H 3.342202 2.931771 4.533385 3.891487 4.406795 20 H 4.388274 4.298415 5.338712 4.493601 4.214743 21 H 2.757278 2.693611 4.172832 4.935262 4.169552 22 H 4.389277 5.340254 4.298223 3.810106 2.592905 23 H 2.758913 4.175409 2.692511 4.313585 2.489099 16 17 18 19 20 16 H 0.000000 17 H 2.516043 0.000000 18 H 3.893381 4.407714 0.000000 19 H 2.896220 2.504439 2.693950 0.000000 20 H 3.810122 2.592764 5.078382 4.438512 0.000000 21 H 4.313483 2.489111 4.423618 3.660736 1.800409 22 H 4.493277 4.214635 4.438052 5.078360 2.261181 23 H 4.935423 4.169821 3.659842 4.424408 2.902307 21 22 23 21 H 0.000000 22 H 2.902465 0.000000 23 H 2.291866 1.800435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306830 0.697374 -0.664015 2 6 0 -1.371184 1.355464 0.133381 3 6 0 -2.306273 -0.699383 -0.663039 4 6 0 -1.370055 -1.355654 0.135175 5 6 0 0.292048 0.704920 -1.099924 6 6 0 0.292107 -0.705246 -1.099792 7 6 0 -0.965481 -0.760069 1.439358 8 6 0 -0.966239 0.762023 1.438451 9 6 0 1.425064 1.139904 -0.238433 10 6 0 1.425143 -1.139855 -0.238407 11 8 0 2.077209 0.000031 0.273946 12 8 0 1.885997 -2.218764 0.098170 13 8 0 1.885740 2.218979 0.097834 14 1 0 -2.915267 1.252895 -1.392073 15 1 0 -1.212793 2.441276 0.029158 16 1 0 -2.914406 -1.256425 -1.390192 17 1 0 -1.210812 -2.441489 0.032434 18 1 0 -0.065954 1.346677 -1.908453 19 1 0 -0.066284 -1.347273 -1.907916 20 1 0 -1.692168 -1.129510 2.216337 21 1 0 0.045516 -1.144261 1.745476 22 1 0 -1.693500 1.131670 2.214795 23 1 0 0.044301 1.147604 1.744308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200063 0.8808854 0.6754142 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5580445412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000417 0.000029 -0.000302 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504197865358E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9989 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 -0.000003988 -0.000018047 -0.000030138 2 6 -0.000019718 0.000001893 0.000030788 3 6 0.000000160 -0.000018655 0.000010732 4 6 -0.000012138 0.000061584 -0.000006971 5 6 -0.000004292 -0.000056637 -0.000005734 6 6 0.000020741 0.000015784 -0.000083864 7 6 0.000019046 -0.000029639 -0.000012607 8 6 0.000005494 -0.000000995 0.000013796 9 6 -0.000031264 0.000041682 0.000135452 10 6 0.000010863 0.000013896 -0.000002203 11 8 0.000010064 0.000008189 -0.000067061 12 8 -0.000004462 0.000002055 -0.000005458 13 8 -0.000000657 -0.000030381 0.000032986 14 1 0.000008129 0.000003098 0.000001634 15 1 0.000003472 0.000000571 -0.000001523 16 1 0.000000557 0.000003710 0.000000330 17 1 -0.000000458 -0.000001101 -0.000005173 18 1 0.000006116 -0.000001969 0.000000287 19 1 -0.000003210 0.000000252 -0.000003138 20 1 0.000002314 0.000003444 -0.000000437 21 1 -0.000004633 -0.000000337 -0.000002716 22 1 -0.000000150 -0.000001392 0.000001048 23 1 -0.000001987 0.000002996 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135452 RMS 0.000026376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095064 RMS 0.000014513 Search for a saddle point. Step number 45 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 34 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06446 -0.00015 0.00389 0.00799 0.00840 Eigenvalues --- 0.00972 0.01149 0.01409 0.01609 0.01951 Eigenvalues --- 0.02394 0.02600 0.02736 0.02929 0.03245 Eigenvalues --- 0.03534 0.03600 0.03699 0.03740 0.03907 Eigenvalues --- 0.04008 0.04237 0.04415 0.04524 0.05388 Eigenvalues --- 0.06529 0.06599 0.06754 0.07017 0.07722 Eigenvalues --- 0.08637 0.09753 0.09870 0.10428 0.11759 Eigenvalues --- 0.12489 0.13235 0.15246 0.15579 0.20834 Eigenvalues --- 0.25472 0.28406 0.29055 0.29910 0.31313 Eigenvalues --- 0.32551 0.33073 0.33148 0.33265 0.33725 Eigenvalues --- 0.34342 0.34569 0.35271 0.35594 0.36611 Eigenvalues --- 0.38517 0.39922 0.47906 0.51559 0.55846 Eigenvalues --- 0.72549 1.20231 1.21554 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R1 1 0.58450 0.58049 -0.13979 -0.13284 -0.12881 R2 D60 R12 D30 D33 1 0.12449 0.12339 -0.12196 -0.11384 -0.11259 RFO step: Lambda0=2.103775529D-09 Lambda=-1.50873444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07552458 RMS(Int)= 0.00255172 Iteration 2 RMS(Cart)= 0.00321837 RMS(Int)= 0.00057806 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00057805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63504 -0.00003 0.00000 -0.00205 -0.00175 2.63329 R2 2.63949 -0.00001 0.00000 0.00094 0.00153 2.64102 R3 2.07773 0.00000 0.00000 -0.00018 -0.00018 2.07754 R4 4.10144 0.00000 0.00000 -0.03544 -0.03550 4.06594 R5 2.81522 0.00000 0.00000 0.00059 0.00049 2.81571 R6 2.08293 0.00000 0.00000 0.00043 0.00043 2.08337 R7 2.63503 -0.00002 0.00000 -0.00529 -0.00504 2.62999 R8 2.07773 0.00000 0.00000 0.00046 0.00046 2.07819 R9 4.10160 0.00000 0.00000 0.02987 0.02978 4.13138 R10 2.81518 0.00002 0.00000 0.00064 0.00046 2.81564 R11 2.08295 0.00000 0.00000 0.00048 0.00048 2.08342 R12 2.66483 -0.00008 0.00000 -0.00746 -0.00783 2.65700 R13 2.81252 -0.00010 0.00000 -0.01188 -0.01191 2.80062 R14 2.06468 0.00000 0.00000 0.00120 0.00120 2.06588 R15 2.81223 0.00000 0.00000 -0.00308 -0.00312 2.80911 R16 2.06466 0.00000 0.00000 -0.00055 -0.00055 2.06410 R17 2.87634 -0.00002 0.00000 -0.00164 -0.00196 2.87438 R18 2.12815 0.00000 0.00000 -0.00093 -0.00093 2.12723 R19 2.12410 0.00000 0.00000 0.00096 0.00096 2.12505 R20 2.12815 0.00000 0.00000 0.00056 0.00056 2.12871 R21 2.12408 0.00000 0.00000 -0.00120 -0.00120 2.12289 R22 2.66387 -0.00005 0.00000 -0.00734 -0.00724 2.65663 R23 2.30647 -0.00004 0.00000 0.00028 0.00028 2.30675 R24 2.66380 -0.00001 0.00000 0.00590 0.00599 2.66980 R25 2.30648 0.00000 0.00000 -0.00051 -0.00051 2.30597 A1 2.06154 0.00000 0.00000 -0.00296 -0.00370 2.05784 A2 2.10777 0.00000 0.00000 0.00369 0.00400 2.11177 A3 2.10127 0.00000 0.00000 0.00166 0.00198 2.10325 A4 1.61861 0.00000 0.00000 0.01838 0.01844 1.63705 A5 2.08904 0.00001 0.00000 -0.01426 -0.01528 2.07376 A6 2.10281 0.00000 0.00000 -0.00381 -0.00363 2.09917 A7 1.74172 0.00000 0.00000 0.01649 0.01608 1.75780 A8 1.70260 0.00000 0.00000 -0.00326 -0.00282 1.69978 A9 2.02215 -0.00001 0.00000 0.00540 0.00569 2.02784 A10 2.06158 -0.00001 0.00000 -0.00189 -0.00264 2.05894 A11 2.10129 0.00000 0.00000 -0.00054 -0.00017 2.10111 A12 2.10773 0.00001 0.00000 0.00291 0.00328 2.11101 A13 1.61824 0.00000 0.00000 -0.01250 -0.01236 1.60588 A14 2.08900 0.00001 0.00000 0.02140 0.02058 2.10958 A15 2.10282 0.00000 0.00000 0.00079 0.00099 2.10382 A16 1.74197 0.00000 0.00000 -0.01591 -0.01651 1.72546 A17 1.70271 0.00000 0.00000 0.00246 0.00288 1.70559 A18 2.02218 -0.00001 0.00000 -0.01173 -0.01144 2.01074 A19 1.87519 0.00001 0.00000 0.01576 0.01415 1.88934 A20 1.73844 0.00000 0.00000 0.02173 0.02249 1.76094 A21 1.56415 0.00000 0.00000 -0.00980 -0.00907 1.55508 A22 1.86730 -0.00001 0.00000 -0.00823 -0.00843 1.85887 A23 2.19871 0.00001 0.00000 -0.00160 -0.00146 2.19725 A24 2.10148 0.00000 0.00000 -0.00280 -0.00301 2.09846 A25 1.87516 0.00000 0.00000 -0.01701 -0.01864 1.85651 A26 1.73777 0.00000 0.00000 -0.01175 -0.01091 1.72687 A27 1.56435 0.00000 0.00000 0.00170 0.00232 1.56667 A28 1.86725 0.00000 0.00000 0.00603 0.00583 1.87308 A29 2.19882 -0.00001 0.00000 0.00264 0.00273 2.20155 A30 2.10164 0.00000 0.00000 0.00450 0.00434 2.10598 A31 1.98137 -0.00001 0.00000 -0.00364 -0.00649 1.97488 A32 1.87298 0.00001 0.00000 0.00926 0.01026 1.88324 A33 1.92414 0.00000 0.00000 -0.00358 -0.00285 1.92129 A34 1.90513 0.00000 0.00000 0.00203 0.00303 1.90816 A35 1.92028 0.00000 0.00000 -0.00128 -0.00060 1.91967 A36 1.85497 0.00000 0.00000 -0.00239 -0.00282 1.85215 A37 1.98123 0.00000 0.00000 -0.00127 -0.00427 1.97696 A38 1.87299 0.00000 0.00000 -0.00751 -0.00682 1.86617 A39 1.92422 0.00000 0.00000 0.00175 0.00288 1.92710 A40 1.90513 0.00000 0.00000 -0.00102 0.00009 1.90523 A41 1.92030 0.00000 0.00000 0.00247 0.00309 1.92339 A42 1.85501 0.00000 0.00000 0.00578 0.00534 1.86035 A43 1.90313 0.00006 0.00000 0.01468 0.01448 1.91761 A44 2.35350 0.00000 0.00000 0.00472 0.00479 2.35829 A45 2.02656 -0.00006 0.00000 -0.01937 -0.01931 2.00725 A46 1.90331 0.00000 0.00000 -0.00190 -0.00215 1.90116 A47 2.35357 0.00001 0.00000 0.00130 0.00138 2.35495 A48 2.02630 0.00000 0.00000 0.00057 0.00066 2.02696 A49 1.88364 -0.00005 0.00000 -0.01057 -0.01066 1.87298 D1 1.19641 0.00000 0.00000 0.00602 0.00555 1.20196 D2 -0.59960 0.00000 0.00000 -0.02159 -0.02106 -0.62065 D3 2.94904 0.00000 0.00000 0.01276 0.01284 2.96188 D4 -1.77588 0.00000 0.00000 -0.01006 -0.01055 -1.78643 D5 2.71129 0.00000 0.00000 -0.03767 -0.03715 2.67414 D6 -0.02325 0.00000 0.00000 -0.00332 -0.00326 -0.02651 D7 -0.00009 0.00000 0.00000 -0.02225 -0.02225 -0.02234 D8 -2.97315 0.00000 0.00000 -0.02572 -0.02567 -2.99882 D9 2.97286 0.00000 0.00000 -0.00602 -0.00603 2.96684 D10 -0.00020 0.00000 0.00000 -0.00949 -0.00945 -0.00965 D11 -1.03537 -0.00001 0.00000 0.07289 0.07322 -0.96215 D12 -2.97849 0.00000 0.00000 0.06831 0.06857 -2.90993 D13 1.19615 0.00000 0.00000 0.07103 0.07136 1.26752 D14 1.07237 0.00000 0.00000 0.06507 0.06474 1.13711 D15 -0.87075 0.00001 0.00000 0.06049 0.06008 -0.81066 D16 -2.97929 0.00000 0.00000 0.06321 0.06288 -2.91641 D17 3.13176 -0.00001 0.00000 0.07382 0.07387 -3.07755 D18 1.18865 0.00000 0.00000 0.06925 0.06921 1.25786 D19 -0.91990 0.00000 0.00000 0.07197 0.07201 -0.84789 D20 0.57391 0.00000 0.00000 0.10974 0.10985 0.68376 D21 -1.53266 0.00000 0.00000 0.11699 0.11701 -1.41565 D22 2.73737 0.00000 0.00000 0.11340 0.11300 2.85037 D23 -1.15176 0.00000 0.00000 0.08183 0.08272 -1.06904 D24 3.02485 0.00000 0.00000 0.08909 0.08989 3.11474 D25 1.01170 0.00000 0.00000 0.08550 0.08587 1.09756 D26 -2.95656 0.00000 0.00000 0.07510 0.07546 -2.88110 D27 1.22005 0.00000 0.00000 0.08236 0.08262 1.30268 D28 -0.79310 0.00000 0.00000 0.07877 0.07860 -0.71450 D29 -1.19649 0.00000 0.00000 0.00689 0.00754 -1.18895 D30 0.59958 0.00000 0.00000 -0.01526 -0.01581 0.58378 D31 -2.94903 0.00000 0.00000 0.01148 0.01152 -2.93751 D32 1.77592 0.00000 0.00000 0.01002 0.01063 1.78655 D33 -2.71119 0.00000 0.00000 -0.01213 -0.01271 -2.72390 D34 0.02339 0.00000 0.00000 0.01461 0.01461 0.03800 D35 1.03692 0.00000 0.00000 0.07605 0.07579 1.11271 D36 2.97970 0.00000 0.00000 0.07273 0.07242 3.05212 D37 -1.19480 0.00000 0.00000 0.07655 0.07627 -1.11853 D38 -1.07074 -0.00001 0.00000 0.05945 0.05984 -1.01090 D39 0.87204 -0.00001 0.00000 0.05613 0.05647 0.92851 D40 2.98073 -0.00001 0.00000 0.05995 0.06032 3.04104 D41 -3.13026 0.00000 0.00000 0.07489 0.07493 -3.05533 D42 -1.18748 0.00000 0.00000 0.07158 0.07156 -1.11592 D43 0.92121 0.00000 0.00000 0.07540 0.07540 0.99662 D44 -0.57361 0.00000 0.00000 0.10347 0.10348 -0.47013 D45 1.53303 0.00000 0.00000 0.11016 0.11032 1.64335 D46 -2.73710 0.00000 0.00000 0.11061 0.11119 -2.62591 D47 1.15177 0.00000 0.00000 0.08474 0.08386 1.23563 D48 -3.02477 0.00000 0.00000 0.09143 0.09070 -2.93407 D49 -1.01172 0.00000 0.00000 0.09188 0.09158 -0.92015 D50 2.95683 0.00000 0.00000 0.07553 0.07521 3.03204 D51 -1.21971 0.00000 0.00000 0.08222 0.08205 -1.13766 D52 0.79335 0.00000 0.00000 0.08267 0.08292 0.87627 D53 -0.00089 0.00001 0.00000 -0.08615 -0.08597 -0.08686 D54 -1.85350 0.00000 0.00000 -0.06848 -0.06853 -1.92203 D55 1.79145 0.00000 0.00000 -0.09647 -0.09676 1.69469 D56 1.85252 0.00001 0.00000 -0.05867 -0.05835 1.79416 D57 -0.00010 0.00000 0.00000 -0.04100 -0.04091 -0.04101 D58 -2.63833 0.00000 0.00000 -0.06899 -0.06914 -2.70747 D59 -1.79293 0.00000 0.00000 -0.08521 -0.08472 -1.87765 D60 2.63764 0.00000 0.00000 -0.06753 -0.06728 2.57036 D61 -0.00059 0.00000 0.00000 -0.09553 -0.09551 -0.09610 D62 1.93950 0.00000 0.00000 0.05837 0.05711 1.99661 D63 -1.20511 0.00000 0.00000 0.07124 0.07020 -1.13491 D64 -0.00982 0.00000 0.00000 0.03510 0.03536 0.02555 D65 3.12876 0.00000 0.00000 0.04797 0.04845 -3.10598 D66 -2.68126 0.00000 0.00000 0.05931 0.05926 -2.62200 D67 0.45731 0.00000 0.00000 0.07218 0.07235 0.52966 D68 -1.93902 0.00000 0.00000 0.05545 0.05678 -1.88224 D69 1.20532 0.00000 0.00000 0.07048 0.07153 1.27686 D70 0.00998 0.00000 0.00000 0.03411 0.03394 0.04392 D71 -3.12886 0.00000 0.00000 0.04914 0.04869 -3.08017 D72 2.68187 0.00000 0.00000 0.05954 0.05973 2.74160 D73 -0.45697 0.00000 0.00000 0.07457 0.07448 -0.38249 D74 -0.00019 0.00000 0.00000 -0.14245 -0.14209 -0.14228 D75 2.08816 0.00000 0.00000 -0.15350 -0.15339 1.93477 D76 -2.16578 0.00000 0.00000 -0.14571 -0.14512 -2.31091 D77 -2.08862 0.00000 0.00000 -0.15325 -0.15300 -2.24163 D78 -0.00027 0.00000 0.00000 -0.16431 -0.16431 -0.16457 D79 2.02897 0.00000 0.00000 -0.15652 -0.15603 1.87294 D80 2.16539 0.00000 0.00000 -0.15081 -0.15101 2.01438 D81 -2.02944 0.00000 0.00000 -0.16187 -0.16231 -2.19175 D82 -0.00020 0.00000 0.00000 -0.15408 -0.15404 -0.15424 D83 0.01606 0.00000 0.00000 -0.01367 -0.01414 0.00192 D84 -3.12315 0.00000 0.00000 -0.02386 -0.02436 3.13568 D85 -0.01613 0.00000 0.00000 -0.01184 -0.01141 -0.02754 D86 3.12330 0.00000 0.00000 -0.02370 -0.02304 3.10025 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.280565 0.001800 NO RMS Displacement 0.075529 0.001200 NO Predicted change in Energy=-3.998140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456534 2.017589 0.520726 2 6 0 0.729624 1.373159 -0.684224 3 6 0 0.355111 1.233784 1.673358 4 6 0 0.506121 -0.143434 1.541520 5 6 0 -1.188876 0.402443 -0.764612 6 6 0 -1.367283 -0.319785 0.428477 7 6 0 1.432013 -0.717143 0.524855 8 6 0 1.637714 0.191866 -0.677224 9 6 0 -0.951769 -0.598662 -1.831364 10 6 0 -1.297359 -1.764586 0.085855 11 8 0 -1.020789 -1.895649 -1.293392 12 8 0 -1.436477 -2.805397 0.707473 13 8 0 -0.710112 -0.548057 -3.026813 14 1 0 0.184411 3.082507 0.544242 15 1 0 0.651399 1.921037 -1.637719 16 1 0 0.010257 1.677032 2.618880 17 1 0 0.247521 -0.817666 2.374613 18 1 0 -1.646789 1.365480 -1.005429 19 1 0 -1.917356 0.017760 1.309698 20 1 0 2.423049 -0.903147 1.025258 21 1 0 1.059207 -1.722838 0.186975 22 1 0 2.691888 0.588706 -0.664595 23 1 0 1.526684 -0.393380 -1.629669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393474 0.000000 3 C 1.397569 2.391208 0.000000 4 C 2.390502 2.702580 1.391731 0.000000 5 C 2.639728 2.151602 3.003119 2.913630 0.000000 6 C 2.966165 2.915678 2.632479 2.186231 1.406025 7 C 2.903504 2.514873 2.506969 1.489975 3.128139 8 C 2.482647 1.490010 2.873308 2.513116 2.835769 9 C 3.789514 2.833918 4.165198 3.702570 1.482022 10 C 4.191671 3.814069 3.773731 2.828363 2.330468 11 O 4.559270 3.757677 4.526374 3.665848 2.364126 12 O 5.184550 4.908069 4.523020 3.399319 3.538161 13 O 4.530853 3.354346 5.138216 4.744745 2.500043 14 H 1.099388 2.174455 2.172975 3.391866 3.283559 15 H 2.169373 1.102471 3.394604 3.793508 2.540680 16 H 2.171956 3.394160 1.099729 2.172713 3.809267 17 H 3.394003 3.793233 2.170664 1.102501 3.661507 18 H 2.679246 2.398034 3.346767 3.660436 1.093214 19 H 3.202678 3.580409 2.602896 2.439870 2.231911 20 H 3.557026 3.312339 3.043498 2.125630 4.237240 21 H 3.803340 3.233080 3.383297 2.152954 3.236698 22 H 2.905770 2.113347 3.367889 3.190697 3.886518 23 H 3.403262 2.156347 3.863967 3.340728 2.959041 6 7 8 9 10 6 C 0.000000 7 C 2.828999 0.000000 8 C 3.242587 1.521054 0.000000 9 C 2.314585 3.353836 2.943195 0.000000 10 C 1.486516 2.956235 3.608968 2.270361 0.000000 11 O 2.359711 3.272787 3.435844 1.405828 1.412795 12 O 2.502178 3.552800 4.511277 3.398575 1.220267 13 O 3.524629 4.151100 3.402990 1.220679 3.393155 14 H 3.741222 3.999278 3.458305 4.526081 5.089211 15 H 3.655889 3.499440 2.210294 2.992746 4.511339 16 H 3.268449 3.484021 3.964673 5.090083 4.468871 17 H 2.577386 2.198802 3.502214 4.379098 2.919199 18 H 2.230320 4.019715 3.503291 2.241222 3.333214 19 H 1.092276 3.517717 4.076358 3.343442 2.249209 20 H 3.881118 1.125680 2.171233 4.431975 3.932683 21 H 2.813313 1.124531 2.178899 3.062921 2.359104 22 H 4.300817 2.169635 1.126465 4.005924 4.692041 23 H 3.551961 2.180770 1.123384 2.495106 3.577492 11 12 13 14 15 11 O 0.000000 12 O 2.236939 0.000000 13 O 2.217492 4.423582 0.000000 14 H 5.441640 6.109119 5.170454 0.000000 15 H 4.181132 5.674357 3.143202 2.515561 0.000000 16 H 5.397497 5.083177 6.110957 2.511934 4.311524 17 H 4.028016 3.092940 5.492281 4.308781 4.874671 18 H 3.333131 4.513810 2.936832 2.950077 2.447468 19 H 3.352766 2.926454 4.536839 3.794209 4.348360 20 H 4.268632 4.314567 5.134400 4.596555 4.266873 21 H 2.558853 2.769709 3.852146 4.897371 4.095563 22 H 4.511250 5.517780 4.294870 3.737349 2.624057 23 H 2.976494 4.478882 2.641816 4.313859 2.474411 16 17 18 19 20 16 H 0.000000 17 H 2.517832 0.000000 18 H 3.997309 4.447383 0.000000 19 H 2.860565 2.553169 2.692465 0.000000 20 H 3.875373 2.561443 5.082710 4.446132 0.000000 21 H 4.309706 2.502784 4.275739 3.626308 1.798521 22 H 4.376849 4.146034 4.420821 5.046676 2.270132 23 H 4.963499 4.224992 3.681602 4.546463 2.848153 21 22 23 21 H 0.000000 22 H 2.955343 0.000000 23 H 2.299172 1.803763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352191 0.467655 -0.736113 2 6 0 -1.481809 1.277578 -0.009317 3 6 0 -2.244964 -0.916571 -0.576049 4 6 0 -1.258266 -1.400381 0.277923 5 6 0 0.251838 0.659709 -1.123810 6 6 0 0.335642 -0.742629 -1.066110 7 6 0 -0.860507 -0.639227 1.495485 8 6 0 -1.090699 0.858729 1.366084 9 6 0 1.339129 1.182263 -0.262922 10 6 0 1.508063 -1.081345 -0.217329 11 8 0 2.080105 0.114111 0.272204 12 8 0 2.060627 -2.117235 0.115321 13 8 0 1.714069 2.292598 0.078592 14 1 0 -2.999868 0.890631 -1.517304 15 1 0 -1.413564 2.356121 -0.227332 16 1 0 -2.815072 -1.597363 -1.224820 17 1 0 -1.006615 -2.473684 0.292093 18 1 0 -0.107076 1.245890 -1.973922 19 1 0 -0.022660 -1.441158 -1.825546 20 1 0 -1.460134 -1.034853 2.362135 21 1 0 0.217452 -0.842542 1.742943 22 1 0 -1.929465 1.164614 2.052982 23 1 0 -0.178827 1.421866 1.702772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277860 0.8786410 0.6756912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8056853752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 0.030225 0.000124 -0.033225 Ang= 5.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.496035747430E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9989 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 -0.000055454 0.001375623 0.002481361 2 6 0.001582608 0.000868832 -0.001968159 3 6 0.000632588 0.001566906 -0.000678858 4 6 -0.000459686 -0.003798602 0.001429783 5 6 -0.001250708 0.003987917 0.000097111 6 6 -0.000760080 -0.001101734 0.005936375 7 6 -0.000080586 0.001104389 0.000132067 8 6 0.000039179 -0.000424633 -0.001095373 9 6 0.002644695 -0.002350271 -0.009646451 10 6 -0.000632312 -0.001964015 -0.000541222 11 8 -0.001429638 -0.001119998 0.006531156 12 8 0.000657412 0.000042996 0.000199044 13 8 -0.000113631 0.002529941 -0.003075169 14 1 -0.000518162 -0.000211443 -0.000049644 15 1 0.000291169 -0.000451486 -0.000207736 16 1 -0.000197505 -0.000324783 -0.000156439 17 1 -0.000337662 0.000365572 0.000503207 18 1 0.000239348 0.000539147 0.000144647 19 1 -0.000640090 -0.000452438 -0.000146869 20 1 -0.000108837 0.000519878 0.000159049 21 1 0.000901799 -0.000166014 0.000220821 22 1 0.000126124 -0.000337522 -0.000382919 23 1 -0.000530573 -0.000198262 0.000114218 ------------------------------------------------------------------- Cartesian Forces: Max 0.009646451 RMS 0.001974002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006333104 RMS 0.001110564 Search for a saddle point. Step number 46 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 13 14 18 21 24 25 27 31 35 36 39 40 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06510 0.00165 0.00330 0.00735 0.00851 Eigenvalues --- 0.00990 0.01132 0.01409 0.01596 0.01971 Eigenvalues --- 0.02415 0.02595 0.02736 0.02921 0.03262 Eigenvalues --- 0.03553 0.03598 0.03697 0.03741 0.03909 Eigenvalues --- 0.04011 0.04231 0.04409 0.04607 0.05345 Eigenvalues --- 0.06538 0.06596 0.06747 0.07020 0.07736 Eigenvalues --- 0.08663 0.09789 0.09884 0.10459 0.11813 Eigenvalues --- 0.12547 0.13275 0.15239 0.15623 0.21256 Eigenvalues --- 0.25898 0.28389 0.29064 0.29916 0.31339 Eigenvalues --- 0.32562 0.33072 0.33150 0.33266 0.33745 Eigenvalues --- 0.34354 0.34593 0.35294 0.35608 0.36633 Eigenvalues --- 0.38494 0.40013 0.48364 0.51910 0.56158 Eigenvalues --- 0.72621 1.20312 1.21625 Eigenvectors required to have negative eigenvalues: R4 R9 R7 D58 R1 1 0.58585 0.57934 -0.13816 -0.13100 -0.12891 R2 D60 R12 D30 D33 1 0.12427 0.12414 -0.12170 -0.11485 -0.11203 RFO step: Lambda0=1.594939067D-06 Lambda=-1.24883205D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04411666 RMS(Int)= 0.00087381 Iteration 2 RMS(Cart)= 0.00110039 RMS(Int)= 0.00019709 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00019709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00263 0.00000 0.00405 0.00414 2.63742 R2 2.64102 0.00031 0.00000 -0.00183 -0.00165 2.63937 R3 2.07754 -0.00008 0.00000 -0.00008 -0.00008 2.07746 R4 4.06594 0.00079 0.00000 0.01791 0.01790 4.08384 R5 2.81571 0.00061 0.00000 -0.00001 -0.00004 2.81567 R6 2.08337 -0.00007 0.00000 -0.00065 -0.00065 2.08272 R7 2.62999 0.00153 0.00000 0.00466 0.00474 2.63473 R8 2.07819 -0.00020 0.00000 -0.00030 -0.00030 2.07789 R9 4.13138 0.00039 0.00000 -0.01183 -0.01186 4.11952 R10 2.81564 0.00055 0.00000 0.00022 0.00015 2.81580 R11 2.08342 0.00024 0.00000 -0.00050 -0.00050 2.08292 R12 2.65700 0.00597 0.00000 0.00915 0.00901 2.66601 R13 2.80062 0.00633 0.00000 0.01544 0.01543 2.81605 R14 2.06588 0.00034 0.00000 -0.00051 -0.00051 2.06537 R15 2.80911 0.00051 0.00000 0.00140 0.00136 2.81047 R16 2.06410 0.00006 0.00000 -0.00026 -0.00026 2.06384 R17 2.87438 0.00126 0.00000 0.00205 0.00194 2.87632 R18 2.12723 -0.00011 0.00000 0.00050 0.00050 2.12772 R19 2.12505 -0.00022 0.00000 -0.00062 -0.00062 2.12443 R20 2.12871 -0.00001 0.00000 -0.00022 -0.00022 2.12849 R21 2.12289 0.00006 0.00000 0.00054 0.00054 2.12343 R22 2.65663 0.00491 0.00000 0.00794 0.00801 2.66464 R23 2.30675 0.00309 0.00000 -0.00025 -0.00025 2.30650 R24 2.66980 -0.00024 0.00000 -0.00657 -0.00652 2.66327 R25 2.30597 -0.00001 0.00000 0.00048 0.00048 2.30645 A1 2.05784 -0.00003 0.00000 0.00263 0.00236 2.06020 A2 2.11177 0.00003 0.00000 -0.00319 -0.00311 2.10866 A3 2.10325 -0.00002 0.00000 -0.00154 -0.00145 2.10180 A4 1.63705 0.00001 0.00000 -0.01122 -0.01116 1.62589 A5 2.07376 -0.00042 0.00000 0.00841 0.00802 2.08178 A6 2.09917 0.00038 0.00000 0.00472 0.00477 2.10395 A7 1.75780 0.00012 0.00000 -0.00865 -0.00878 1.74902 A8 1.69978 -0.00027 0.00000 0.00021 0.00035 1.70012 A9 2.02784 0.00011 0.00000 -0.00455 -0.00446 2.02338 A10 2.05894 0.00071 0.00000 0.00470 0.00446 2.06339 A11 2.10111 -0.00008 0.00000 -0.00059 -0.00047 2.10064 A12 2.11101 -0.00062 0.00000 -0.00482 -0.00471 2.10630 A13 1.60588 -0.00004 0.00000 0.00363 0.00372 1.60959 A14 2.10958 -0.00100 0.00000 -0.01506 -0.01528 2.09430 A15 2.10382 0.00013 0.00000 -0.00093 -0.00087 2.10295 A16 1.72546 0.00028 0.00000 0.01047 0.01021 1.73567 A17 1.70559 -0.00013 0.00000 -0.00134 -0.00124 1.70435 A18 2.01074 0.00082 0.00000 0.01113 0.01123 2.02196 A19 1.88934 -0.00040 0.00000 -0.00656 -0.00704 1.88230 A20 1.76094 -0.00008 0.00000 -0.01249 -0.01222 1.74871 A21 1.55508 0.00017 0.00000 0.00582 0.00603 1.56111 A22 1.85887 0.00081 0.00000 0.00723 0.00715 1.86602 A23 2.19725 -0.00023 0.00000 -0.00022 -0.00015 2.19710 A24 2.09846 -0.00048 0.00000 -0.00100 -0.00105 2.09742 A25 1.85651 -0.00024 0.00000 0.01160 0.01111 1.86762 A26 1.72687 0.00005 0.00000 0.00204 0.00234 1.72920 A27 1.56667 0.00020 0.00000 -0.00024 -0.00008 1.56659 A28 1.87308 -0.00011 0.00000 -0.00428 -0.00440 1.86868 A29 2.20155 0.00025 0.00000 -0.00079 -0.00072 2.20083 A30 2.10598 -0.00016 0.00000 -0.00120 -0.00121 2.10477 A31 1.97488 0.00090 0.00000 0.00825 0.00723 1.98211 A32 1.88324 -0.00029 0.00000 -0.00702 -0.00661 1.87663 A33 1.92129 -0.00016 0.00000 0.00066 0.00086 1.92215 A34 1.90816 -0.00027 0.00000 -0.00282 -0.00249 1.90567 A35 1.91967 -0.00027 0.00000 -0.00074 -0.00048 1.91920 A36 1.85215 0.00004 0.00000 0.00108 0.00092 1.85307 A37 1.97696 -0.00005 0.00000 0.00428 0.00327 1.98023 A38 1.86617 -0.00005 0.00000 0.00276 0.00296 1.86913 A39 1.92710 0.00019 0.00000 -0.00116 -0.00074 1.92636 A40 1.90523 -0.00016 0.00000 -0.00190 -0.00148 1.90374 A41 1.92339 0.00005 0.00000 -0.00213 -0.00196 1.92143 A42 1.86035 0.00001 0.00000 -0.00211 -0.00227 1.85808 A43 1.91761 -0.00458 0.00000 -0.01564 -0.01572 1.90189 A44 2.35829 -0.00050 0.00000 -0.00638 -0.00637 2.35192 A45 2.00725 0.00508 0.00000 0.02211 0.02212 2.02938 A46 1.90116 0.00004 0.00000 0.00200 0.00186 1.90302 A47 2.35495 -0.00010 0.00000 -0.00066 -0.00063 2.35432 A48 2.02696 0.00006 0.00000 -0.00116 -0.00112 2.02584 A49 1.87298 0.00384 0.00000 0.01199 0.01198 1.88497 D1 1.20196 0.00022 0.00000 -0.00179 -0.00188 1.20009 D2 -0.62065 0.00016 0.00000 0.01305 0.01326 -0.60739 D3 2.96188 -0.00002 0.00000 -0.00751 -0.00744 2.95444 D4 -1.78643 0.00034 0.00000 0.01376 0.01363 -1.77280 D5 2.67414 0.00028 0.00000 0.02860 0.02877 2.70291 D6 -0.02651 0.00010 0.00000 0.00804 0.00806 -0.01845 D7 -0.02234 -0.00003 0.00000 0.01250 0.01248 -0.00985 D8 -2.99882 -0.00002 0.00000 0.01777 0.01777 -2.98105 D9 2.96684 -0.00014 0.00000 -0.00313 -0.00311 2.96372 D10 -0.00965 -0.00013 0.00000 0.00214 0.00217 -0.00748 D11 -0.96215 0.00034 0.00000 -0.03926 -0.03914 -1.00129 D12 -2.90993 -0.00039 0.00000 -0.03966 -0.03952 -2.94945 D13 1.26752 0.00007 0.00000 -0.03869 -0.03855 1.22897 D14 1.13711 -0.00007 0.00000 -0.03507 -0.03522 1.10190 D15 -0.81066 -0.00080 0.00000 -0.03547 -0.03559 -0.84626 D16 -2.91641 -0.00034 0.00000 -0.03450 -0.03462 -2.95103 D17 -3.07755 0.00000 0.00000 -0.04195 -0.04195 -3.11951 D18 1.25786 -0.00073 0.00000 -0.04235 -0.04233 1.21553 D19 -0.84789 -0.00027 0.00000 -0.04138 -0.04136 -0.88924 D20 0.68376 -0.00051 0.00000 -0.06538 -0.06526 0.61851 D21 -1.41565 -0.00025 0.00000 -0.06747 -0.06740 -1.48305 D22 2.85037 -0.00033 0.00000 -0.06590 -0.06598 2.78439 D23 -1.06904 -0.00047 0.00000 -0.04949 -0.04915 -1.11819 D24 3.11474 -0.00021 0.00000 -0.05157 -0.05129 3.06344 D25 1.09756 -0.00029 0.00000 -0.05001 -0.04987 1.04769 D26 -2.88110 -0.00026 0.00000 -0.04351 -0.04336 -2.92446 D27 1.30268 -0.00001 0.00000 -0.04559 -0.04550 1.25717 D28 -0.71450 -0.00009 0.00000 -0.04403 -0.04408 -0.75858 D29 -1.18895 -0.00035 0.00000 -0.00411 -0.00390 -1.19285 D30 0.58378 -0.00020 0.00000 0.00806 0.00784 0.59162 D31 -2.93751 -0.00019 0.00000 -0.00461 -0.00458 -2.94209 D32 1.78655 -0.00030 0.00000 -0.00899 -0.00878 1.77777 D33 -2.72390 -0.00015 0.00000 0.00319 0.00296 -2.72094 D34 0.03800 -0.00014 0.00000 -0.00949 -0.00946 0.02854 D35 1.11271 -0.00022 0.00000 -0.04221 -0.04222 1.07049 D36 3.05212 -0.00038 0.00000 -0.04280 -0.04291 3.00921 D37 -1.11853 -0.00050 0.00000 -0.04387 -0.04395 -1.16248 D38 -1.01090 0.00078 0.00000 -0.02901 -0.02881 -1.03971 D39 0.92851 0.00061 0.00000 -0.02959 -0.02951 0.89900 D40 3.04104 0.00049 0.00000 -0.03067 -0.03054 3.01050 D41 -3.05533 -0.00011 0.00000 -0.04267 -0.04259 -3.09792 D42 -1.11592 -0.00028 0.00000 -0.04325 -0.04328 -1.15920 D43 0.99662 -0.00039 0.00000 -0.04433 -0.04432 0.95230 D44 -0.47013 -0.00010 0.00000 -0.05885 -0.05880 -0.52893 D45 1.64335 -0.00007 0.00000 -0.06204 -0.06197 1.58139 D46 -2.62591 -0.00027 0.00000 -0.06433 -0.06410 -2.69000 D47 1.23563 -0.00021 0.00000 -0.05158 -0.05185 1.18378 D48 -2.93407 -0.00018 0.00000 -0.05477 -0.05501 -2.98908 D49 -0.92015 -0.00038 0.00000 -0.05706 -0.05714 -0.97729 D50 3.03204 0.00001 0.00000 -0.04469 -0.04476 2.98728 D51 -1.13766 0.00004 0.00000 -0.04788 -0.04793 -1.18559 D52 0.87627 -0.00016 0.00000 -0.05017 -0.05006 0.82621 D53 -0.08686 -0.00011 0.00000 0.04622 0.04630 -0.04056 D54 -1.92203 -0.00003 0.00000 0.04093 0.04095 -1.88108 D55 1.69469 0.00007 0.00000 0.05494 0.05488 1.74957 D56 1.79416 -0.00001 0.00000 0.03253 0.03265 1.82682 D57 -0.04101 0.00007 0.00000 0.02724 0.02730 -0.01370 D58 -2.70747 0.00018 0.00000 0.04125 0.04123 -2.66624 D59 -1.87765 0.00010 0.00000 0.04393 0.04409 -1.83356 D60 2.57036 0.00019 0.00000 0.03864 0.03874 2.60910 D61 -0.09610 0.00029 0.00000 0.05265 0.05267 -0.04343 D62 1.99661 -0.00022 0.00000 -0.03175 -0.03214 1.96447 D63 -1.13491 -0.00042 0.00000 -0.04295 -0.04327 -1.17818 D64 0.02555 -0.00002 0.00000 -0.02195 -0.02185 0.00369 D65 -3.10598 -0.00022 0.00000 -0.03315 -0.03298 -3.13896 D66 -2.62200 -0.00018 0.00000 -0.03265 -0.03263 -2.65463 D67 0.52966 -0.00038 0.00000 -0.04385 -0.04376 0.48590 D68 -1.88224 0.00009 0.00000 -0.03660 -0.03617 -1.91840 D69 1.27686 -0.00012 0.00000 -0.05116 -0.05083 1.22602 D70 0.04392 -0.00018 0.00000 -0.02442 -0.02446 0.01947 D71 -3.08017 -0.00040 0.00000 -0.03899 -0.03912 -3.11929 D72 2.74160 -0.00015 0.00000 -0.03731 -0.03723 2.70437 D73 -0.38249 -0.00036 0.00000 -0.05188 -0.05190 -0.43439 D74 -0.14228 0.00040 0.00000 0.08280 0.08299 -0.05929 D75 1.93477 0.00021 0.00000 0.08771 0.08779 2.02256 D76 -2.31091 0.00015 0.00000 0.08281 0.08306 -2.22785 D77 -2.24163 0.00038 0.00000 0.08828 0.08841 -2.15322 D78 -0.16457 0.00018 0.00000 0.09319 0.09320 -0.07137 D79 1.87294 0.00012 0.00000 0.08829 0.08847 1.96141 D80 2.01438 0.00063 0.00000 0.08903 0.08900 2.10338 D81 -2.19175 0.00044 0.00000 0.09394 0.09380 -2.09795 D82 -0.15424 0.00038 0.00000 0.08904 0.08907 -0.06517 D83 0.00192 -0.00010 0.00000 0.00676 0.00660 0.00852 D84 3.13568 0.00003 0.00000 0.01535 0.01528 -3.13223 D85 -0.02754 0.00013 0.00000 0.01029 0.01043 -0.01710 D86 3.10025 0.00030 0.00000 0.02177 0.02200 3.12225 Item Value Threshold Converged? Maximum Force 0.006333 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.175376 0.001800 NO RMS Displacement 0.044099 0.001200 NO Predicted change in Energy=-7.436819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469850 2.014401 0.513854 2 6 0 0.745189 1.358442 -0.686890 3 6 0 0.345978 1.241721 1.670736 4 6 0 0.492181 -0.140352 1.559343 5 6 0 -1.199413 0.418352 -0.757549 6 6 0 -1.360992 -0.330438 0.427163 7 6 0 1.445184 -0.710952 0.566132 8 6 0 1.621007 0.153095 -0.674530 9 6 0 -0.980160 -0.558477 -1.861360 10 6 0 -1.261094 -1.766374 0.053018 11 8 0 -1.017544 -1.864724 -1.331634 12 8 0 -1.343672 -2.822337 0.659479 13 8 0 -0.786495 -0.468096 -3.063050 14 1 0 0.199061 3.079822 0.524349 15 1 0 0.678281 1.895744 -1.646845 16 1 0 -0.017100 1.694049 2.604885 17 1 0 0.219864 -0.800984 2.398585 18 1 0 -1.650544 1.391601 -0.966827 19 1 0 -1.926333 -0.024078 1.309940 20 1 0 2.440352 -0.827971 1.079645 21 1 0 1.121878 -1.746189 0.270186 22 1 0 2.685865 0.517108 -0.721732 23 1 0 1.453380 -0.461740 -1.600008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395665 0.000000 3 C 1.396694 2.394033 0.000000 4 C 2.395101 2.712187 1.394242 0.000000 5 C 2.636338 2.161073 2.993783 2.922606 0.000000 6 C 2.976201 2.920519 2.632851 2.179957 1.410793 7 C 2.895093 2.518423 2.498267 1.490056 3.165652 8 C 2.490358 1.489991 2.882894 2.520029 2.834082 9 C 3.789970 2.833865 4.180318 3.747509 1.490189 10 C 4.183635 3.786438 3.774696 2.826117 2.331062 11 O 4.545963 3.729842 4.530278 3.689237 2.361162 12 O 5.167602 4.863637 4.515985 3.372411 3.539894 13 O 4.531604 3.365774 5.158943 4.807176 2.504321 14 H 1.099344 2.174512 2.171267 3.395092 3.268396 15 H 2.173970 1.102127 3.397722 3.802626 2.549366 16 H 2.170750 3.395511 1.099573 2.171992 3.785661 17 H 3.397220 3.802532 2.172168 1.102234 3.669102 18 H 2.660144 2.412260 3.311390 3.649615 1.092946 19 H 3.245126 3.610501 2.625989 2.434118 2.235770 20 H 3.504581 3.282473 3.003235 2.120920 4.263390 21 H 3.824468 3.270570 3.389862 2.153405 3.336146 22 H 2.946063 2.115486 3.424038 3.232307 3.886698 23 H 3.401033 2.156012 3.850440 3.317935 2.919180 6 7 8 9 10 6 C 0.000000 7 C 2.835265 0.000000 8 C 3.215564 1.522082 0.000000 9 C 2.331174 3.434860 2.946349 0.000000 10 C 1.487237 2.949771 3.538389 2.280961 0.000000 11 O 2.359101 3.316283 3.386049 1.410067 1.409344 12 O 2.502765 3.499197 4.407051 3.407614 1.220522 13 O 3.539856 4.267357 3.447749 1.220546 3.408907 14 H 3.751411 3.990556 3.467704 4.507703 5.083288 15 H 3.662790 3.504322 2.207024 2.969789 4.479042 16 H 3.262984 3.475459 3.976492 5.093987 4.475944 17 H 2.570413 2.206219 3.509630 4.432381 2.937159 18 H 2.234384 4.044036 3.510325 2.247756 3.341341 19 H 1.092137 3.520252 4.068554 3.352308 2.248998 20 H 3.888893 1.125943 2.170472 4.519076 3.954146 21 H 2.862452 1.124200 2.179197 3.220670 2.392932 22 H 4.291311 2.169335 1.126347 3.986901 4.625259 23 H 3.470930 2.180445 1.123669 2.449445 3.435540 11 12 13 14 15 11 O 0.000000 12 O 2.233364 0.000000 13 O 2.236460 4.439608 0.000000 14 H 5.419717 6.101948 5.140863 0.000000 15 H 4.137185 5.627408 3.120728 2.519083 0.000000 16 H 5.400179 5.093343 6.114926 2.509128 4.312939 17 H 4.071518 3.091117 5.563545 4.309739 4.883441 18 H 3.337278 4.527286 2.932439 2.914572 2.477904 19 H 3.345413 2.931356 4.540861 3.842999 4.383185 20 H 4.341217 4.298009 5.263457 4.539007 4.237602 21 H 2.675257 2.718194 4.047947 4.920017 4.139500 22 H 4.445261 5.412653 4.302288 3.782118 2.605161 23 H 2.854094 4.301302 2.675364 4.316118 2.482077 16 17 18 19 20 16 H 0.000000 17 H 2.514737 0.000000 18 H 3.939130 4.430785 0.000000 19 H 2.876458 2.528812 2.695158 0.000000 20 H 3.837449 2.582809 5.084288 4.446035 0.000000 21 H 4.310838 2.497423 4.366034 3.652170 1.799090 22 H 4.444951 4.189858 4.430491 5.068821 2.261521 23 H 4.948824 4.198262 3.670169 4.481273 2.879025 21 22 23 21 H 0.000000 22 H 2.924461 0.000000 23 H 2.292887 1.802369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325130 0.610269 -0.697065 2 6 0 -1.412909 1.331589 0.074576 3 6 0 -2.284040 -0.784194 -0.629686 4 6 0 -1.327787 -1.376629 0.194032 5 6 0 0.277731 0.689217 -1.108359 6 6 0 0.307522 -0.721140 -1.089835 7 6 0 -0.923408 -0.710860 1.464267 8 6 0 -1.014409 0.807573 1.411242 9 6 0 1.397614 1.157932 -0.244164 10 6 0 1.454408 -1.122289 -0.232160 11 8 0 2.079275 0.036327 0.271228 12 8 0 1.944683 -2.186994 0.107999 13 8 0 1.824822 2.250964 0.091256 14 1 0 -2.944653 1.113066 -1.453334 15 1 0 -1.287090 2.416254 -0.074942 16 1 0 -2.876824 -1.392031 -1.328400 17 1 0 -1.134203 -2.460208 0.136581 18 1 0 -0.076824 1.311718 -1.933777 19 1 0 -0.053773 -1.382806 -1.880041 20 1 0 -1.600461 -1.093941 2.278268 21 1 0 0.117965 -1.023180 1.750319 22 1 0 -1.791543 1.155751 2.148461 23 1 0 -0.040380 1.264187 1.735903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196011 0.8805420 0.6750722 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5019742962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 -0.018104 0.000141 0.021251 Ang= -3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503141911184E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9989 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 0.000042912 -0.000475229 -0.000528338 2 6 -0.000007722 0.000194223 0.000738676 3 6 0.000053016 -0.000166517 0.000001416 4 6 -0.000281923 0.000215918 -0.000707562 5 6 -0.000228213 -0.000639171 -0.000145937 6 6 0.000727300 0.000278620 -0.000524852 7 6 -0.000198747 0.000012792 0.000265930 8 6 -0.000057490 0.000093798 0.000206219 9 6 -0.000148524 0.000214613 0.001232541 10 6 -0.000056758 0.000405911 0.000095044 11 8 0.000282151 0.000394424 -0.001287830 12 8 0.000024201 -0.000103325 0.000129668 13 8 -0.000197204 -0.000448938 0.000499260 14 1 0.000057893 0.000016811 -0.000004647 15 1 0.000083137 0.000067985 0.000031931 16 1 0.000005567 0.000016225 0.000017915 17 1 0.000012709 0.000033395 -0.000029613 18 1 0.000131585 0.000052655 0.000148137 19 1 -0.000246109 -0.000074731 -0.000093544 20 1 -0.000011127 0.000240283 0.000098481 21 1 0.000255340 -0.000134568 0.000074489 22 1 0.000063119 -0.000195968 -0.000278498 23 1 -0.000305113 0.000000796 0.000061116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287830 RMS 0.000339680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900805 RMS 0.000182933 Search for a saddle point. Step number 47 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 10 13 19 21 23 24 25 27 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06706 0.00075 0.00407 0.00735 0.00816 Eigenvalues --- 0.00997 0.01146 0.01412 0.01590 0.01970 Eigenvalues --- 0.02417 0.02606 0.02734 0.02908 0.03263 Eigenvalues --- 0.03570 0.03597 0.03696 0.03745 0.03908 Eigenvalues --- 0.04015 0.04217 0.04370 0.04631 0.05303 Eigenvalues --- 0.06540 0.06606 0.06798 0.07021 0.07747 Eigenvalues --- 0.08651 0.09761 0.09882 0.10474 0.11828 Eigenvalues --- 0.12507 0.13275 0.15252 0.15668 0.21396 Eigenvalues --- 0.26275 0.28438 0.29103 0.29935 0.31372 Eigenvalues --- 0.32578 0.33074 0.33154 0.33268 0.33774 Eigenvalues --- 0.34354 0.34608 0.35304 0.35611 0.36685 Eigenvalues --- 0.38559 0.40067 0.48342 0.52029 0.56193 Eigenvalues --- 0.72626 1.20369 1.21659 Eigenvectors required to have negative eigenvalues: R4 R9 R7 R1 D58 1 0.58963 0.57492 -0.13773 -0.12719 -0.12633 D60 R2 R12 D30 D33 1 0.12514 0.12410 -0.12171 -0.11601 -0.11408 RFO step: Lambda0=4.049231515D-08 Lambda=-3.94131386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06194025 RMS(Int)= 0.00161529 Iteration 2 RMS(Cart)= 0.00206369 RMS(Int)= 0.00037619 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00037618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63742 -0.00071 0.00000 -0.00890 -0.00871 2.62871 R2 2.63937 -0.00015 0.00000 0.00209 0.00239 2.64176 R3 2.07746 0.00000 0.00000 0.00068 0.00068 2.07814 R4 4.08384 -0.00007 0.00000 0.01056 0.01050 4.09434 R5 2.81567 -0.00012 0.00000 0.00057 0.00049 2.81617 R6 2.08272 0.00000 0.00000 0.00106 0.00106 2.08378 R7 2.63473 -0.00028 0.00000 -0.00446 -0.00435 2.63038 R8 2.07789 0.00002 0.00000 -0.00017 -0.00017 2.07772 R9 4.11952 -0.00025 0.00000 0.00029 0.00020 4.11973 R10 2.81580 -0.00040 0.00000 -0.00519 -0.00517 2.81063 R11 2.08292 -0.00005 0.00000 -0.00014 -0.00014 2.08278 R12 2.66601 -0.00085 0.00000 -0.00743 -0.00768 2.65833 R13 2.81605 -0.00079 0.00000 -0.00963 -0.00961 2.80644 R14 2.06537 -0.00004 0.00000 -0.00032 -0.00032 2.06505 R15 2.81047 -0.00011 0.00000 0.00097 0.00095 2.81142 R16 2.06384 0.00003 0.00000 0.00127 0.00127 2.06510 R17 2.87632 -0.00015 0.00000 -0.00009 -0.00016 2.87616 R18 2.12772 0.00001 0.00000 0.00117 0.00117 2.12890 R19 2.12443 0.00003 0.00000 -0.00043 -0.00043 2.12400 R20 2.12849 0.00001 0.00000 -0.00068 -0.00068 2.12780 R21 2.12343 -0.00001 0.00000 0.00097 0.00097 2.12439 R22 2.66464 -0.00090 0.00000 -0.00719 -0.00716 2.65748 R23 2.30650 -0.00056 0.00000 -0.00034 -0.00034 2.30616 R24 2.66327 0.00032 0.00000 0.00642 0.00642 2.66969 R25 2.30645 0.00015 0.00000 0.00012 0.00012 2.30657 A1 2.06020 0.00004 0.00000 0.00199 0.00158 2.06179 A2 2.10866 -0.00004 0.00000 -0.00088 -0.00067 2.10799 A3 2.10180 -0.00001 0.00000 -0.00169 -0.00152 2.10028 A4 1.62589 0.00002 0.00000 -0.00741 -0.00748 1.61841 A5 2.08178 0.00007 0.00000 0.01044 0.01010 2.09188 A6 2.10395 -0.00005 0.00000 -0.00332 -0.00319 2.10076 A7 1.74902 -0.00007 0.00000 -0.00582 -0.00629 1.74273 A8 1.70012 0.00003 0.00000 0.00822 0.00863 1.70876 A9 2.02338 -0.00001 0.00000 -0.00500 -0.00473 2.01865 A10 2.06339 -0.00008 0.00000 -0.00335 -0.00385 2.05955 A11 2.10064 0.00003 0.00000 0.00099 0.00119 2.10183 A12 2.10630 0.00005 0.00000 0.00409 0.00431 2.11061 A13 1.60959 0.00001 0.00000 0.01516 0.01499 1.62458 A14 2.09430 0.00010 0.00000 -0.00636 -0.00677 2.08753 A15 2.10295 -0.00001 0.00000 0.00140 0.00159 2.10454 A16 1.73567 0.00003 0.00000 0.00389 0.00354 1.73921 A17 1.70435 0.00003 0.00000 -0.00981 -0.00939 1.69496 A18 2.02196 -0.00011 0.00000 0.00130 0.00152 2.02348 A19 1.88230 0.00000 0.00000 -0.00942 -0.01091 1.87139 A20 1.74871 0.00001 0.00000 -0.02489 -0.02429 1.72443 A21 1.56111 0.00000 0.00000 0.02123 0.02180 1.58290 A22 1.86602 -0.00007 0.00000 -0.00019 -0.00035 1.86567 A23 2.19710 -0.00001 0.00000 -0.00236 -0.00216 2.19494 A24 2.09742 0.00007 0.00000 0.00781 0.00782 2.10524 A25 1.86762 0.00006 0.00000 0.01107 0.00965 1.87727 A26 1.72920 -0.00002 0.00000 0.01880 0.01929 1.74849 A27 1.56659 0.00003 0.00000 -0.02174 -0.02109 1.54549 A28 1.86868 0.00000 0.00000 -0.00035 -0.00036 1.86832 A29 2.20083 -0.00007 0.00000 -0.00014 0.00000 2.20083 A30 2.10477 0.00004 0.00000 -0.00190 -0.00196 2.10281 A31 1.98211 -0.00010 0.00000 -0.00221 -0.00371 1.97840 A32 1.87663 0.00003 0.00000 -0.00610 -0.00573 1.87090 A33 1.92215 0.00002 0.00000 0.00425 0.00478 1.92693 A34 1.90567 0.00003 0.00000 -0.00207 -0.00151 1.90416 A35 1.91920 0.00005 0.00000 0.00367 0.00397 1.92316 A36 1.85307 -0.00003 0.00000 0.00247 0.00225 1.85533 A37 1.98023 -0.00003 0.00000 0.00303 0.00146 1.98170 A38 1.86913 0.00002 0.00000 0.00560 0.00608 1.87521 A39 1.92636 -0.00001 0.00000 -0.00386 -0.00341 1.92295 A40 1.90374 0.00003 0.00000 0.00291 0.00344 1.90718 A41 1.92143 0.00000 0.00000 -0.00227 -0.00190 1.91954 A42 1.85808 -0.00002 0.00000 -0.00566 -0.00588 1.85220 A43 1.90189 0.00063 0.00000 0.00818 0.00813 1.91002 A44 2.35192 0.00015 0.00000 0.00515 0.00517 2.35710 A45 2.02938 -0.00078 0.00000 -0.01333 -0.01331 2.01607 A46 1.90302 -0.00004 0.00000 -0.00003 -0.00014 1.90288 A47 2.35432 -0.00004 0.00000 -0.00125 -0.00120 2.35312 A48 2.02584 0.00008 0.00000 0.00127 0.00132 2.02716 A49 1.88497 -0.00052 0.00000 -0.00728 -0.00735 1.87761 D1 1.20009 -0.00007 0.00000 -0.00251 -0.00311 1.19698 D2 -0.60739 -0.00001 0.00000 0.00663 0.00679 -0.60060 D3 2.95444 -0.00003 0.00000 0.00206 0.00194 2.95638 D4 -1.77280 -0.00006 0.00000 0.00148 0.00103 -1.77177 D5 2.70291 0.00001 0.00000 0.01062 0.01092 2.71383 D6 -0.01845 -0.00001 0.00000 0.00604 0.00607 -0.01238 D7 -0.00985 0.00004 0.00000 0.02398 0.02398 0.01412 D8 -2.98105 0.00003 0.00000 0.01219 0.01234 -2.96872 D9 2.96372 0.00003 0.00000 0.02009 0.01994 2.98367 D10 -0.00748 0.00001 0.00000 0.00831 0.00831 0.00083 D11 -1.00129 -0.00008 0.00000 -0.07169 -0.07154 -1.07283 D12 -2.94945 -0.00001 0.00000 -0.05806 -0.05805 -3.00749 D13 1.22897 -0.00009 0.00000 -0.06798 -0.06782 1.16115 D14 1.10190 -0.00002 0.00000 -0.06372 -0.06395 1.03795 D15 -0.84626 0.00005 0.00000 -0.05008 -0.05046 -0.89672 D16 -2.95103 -0.00002 0.00000 -0.06000 -0.06023 -3.01125 D17 -3.11951 -0.00003 0.00000 -0.06811 -0.06810 3.09558 D18 1.21553 0.00004 0.00000 -0.05448 -0.05461 1.16092 D19 -0.88924 -0.00004 0.00000 -0.06440 -0.06438 -0.95362 D20 0.61851 -0.00005 0.00000 -0.07306 -0.07309 0.54542 D21 -1.48305 -0.00010 0.00000 -0.08238 -0.08250 -1.56555 D22 2.78439 -0.00008 0.00000 -0.07680 -0.07714 2.70725 D23 -1.11819 -0.00005 0.00000 -0.06372 -0.06320 -1.18139 D24 3.06344 -0.00009 0.00000 -0.07304 -0.07261 2.99083 D25 1.04769 -0.00008 0.00000 -0.06746 -0.06725 0.98044 D26 -2.92446 -0.00005 0.00000 -0.06852 -0.06831 -2.99277 D27 1.25717 -0.00009 0.00000 -0.07784 -0.07772 1.17945 D28 -0.75858 -0.00008 0.00000 -0.07225 -0.07236 -0.83094 D29 -1.19285 0.00000 0.00000 -0.00110 -0.00056 -1.19341 D30 0.59162 0.00006 0.00000 0.01146 0.01133 0.60296 D31 -2.94209 -0.00003 0.00000 0.00099 0.00108 -2.94101 D32 1.77777 0.00001 0.00000 0.01040 0.01082 1.78859 D33 -2.72094 0.00007 0.00000 0.02297 0.02271 -2.69822 D34 0.02854 -0.00002 0.00000 0.01250 0.01246 0.04099 D35 1.07049 -0.00006 0.00000 -0.07133 -0.07153 0.99896 D36 3.00921 -0.00005 0.00000 -0.06119 -0.06127 2.94794 D37 -1.16248 -0.00001 0.00000 -0.06540 -0.06562 -1.22810 D38 -1.03971 -0.00016 0.00000 -0.06867 -0.06848 -1.10820 D39 0.89900 -0.00016 0.00000 -0.05853 -0.05822 0.84078 D40 3.01050 -0.00012 0.00000 -0.06274 -0.06257 2.94793 D41 -3.09792 -0.00007 0.00000 -0.06841 -0.06846 3.11681 D42 -1.15920 -0.00006 0.00000 -0.05827 -0.05820 -1.21740 D43 0.95230 -0.00002 0.00000 -0.06249 -0.06255 0.88975 D44 -0.52893 -0.00009 0.00000 -0.07734 -0.07734 -0.60627 D45 1.58139 -0.00010 0.00000 -0.08559 -0.08550 1.49589 D46 -2.69000 -0.00010 0.00000 -0.08382 -0.08352 -2.77353 D47 1.18378 -0.00004 0.00000 -0.05866 -0.05924 1.12454 D48 -2.98908 -0.00005 0.00000 -0.06691 -0.06739 -3.05648 D49 -0.97729 -0.00005 0.00000 -0.06514 -0.06542 -1.04271 D50 2.98728 -0.00003 0.00000 -0.06745 -0.06768 2.91960 D51 -1.18559 -0.00003 0.00000 -0.07570 -0.07583 -1.26142 D52 0.82621 -0.00004 0.00000 -0.07394 -0.07386 0.75235 D53 -0.04056 0.00004 0.00000 0.08369 0.08353 0.04297 D54 -1.88108 0.00004 0.00000 0.05830 0.05803 -1.82305 D55 1.74957 0.00010 0.00000 0.06383 0.06341 1.81298 D56 1.82682 0.00002 0.00000 0.05156 0.05162 1.87843 D57 -0.01370 0.00002 0.00000 0.02617 0.02612 0.01242 D58 -2.66624 0.00008 0.00000 0.03170 0.03150 -2.63474 D59 -1.83356 0.00004 0.00000 0.06431 0.06454 -1.76902 D60 2.60910 0.00004 0.00000 0.03891 0.03904 2.64814 D61 -0.04343 0.00010 0.00000 0.04444 0.04442 0.00099 D62 1.96447 -0.00006 0.00000 -0.04557 -0.04659 1.91788 D63 -1.17818 -0.00007 0.00000 -0.04464 -0.04544 -1.22363 D64 0.00369 -0.00004 0.00000 -0.02519 -0.02505 -0.02136 D65 -3.13896 -0.00005 0.00000 -0.02426 -0.02390 3.12032 D66 -2.65463 -0.00003 0.00000 -0.03363 -0.03379 -2.68842 D67 0.48590 -0.00005 0.00000 -0.03270 -0.03264 0.45326 D68 -1.91840 -0.00005 0.00000 -0.03828 -0.03727 -1.95568 D69 1.22602 -0.00004 0.00000 -0.03372 -0.03287 1.19316 D70 0.01947 0.00001 0.00000 -0.01903 -0.01922 0.00025 D71 -3.11929 0.00002 0.00000 -0.01446 -0.01481 -3.13410 D72 2.70437 -0.00008 0.00000 -0.02363 -0.02361 2.68076 D73 -0.43439 -0.00007 0.00000 -0.01907 -0.01920 -0.45359 D74 -0.05929 0.00012 0.00000 0.10103 0.10093 0.04163 D75 2.02256 0.00015 0.00000 0.11206 0.11198 2.13454 D76 -2.22785 0.00015 0.00000 0.10563 0.10579 -2.12205 D77 -2.15322 0.00013 0.00000 0.11168 0.11164 -2.04157 D78 -0.07137 0.00016 0.00000 0.12271 0.12270 0.05133 D79 1.96141 0.00016 0.00000 0.11628 0.11651 2.07792 D80 2.10338 0.00011 0.00000 0.10782 0.10755 2.21094 D81 -2.09795 0.00015 0.00000 0.11885 0.11860 -1.97935 D82 -0.06517 0.00015 0.00000 0.11242 0.11242 0.04725 D83 0.00852 0.00004 0.00000 0.01321 0.01289 0.02141 D84 -3.13223 0.00005 0.00000 0.01247 0.01198 -3.12025 D85 -0.01710 -0.00003 0.00000 0.00319 0.00354 -0.01357 D86 3.12225 -0.00004 0.00000 -0.00041 0.00005 3.12231 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.236717 0.001800 NO RMS Displacement 0.061906 0.001200 NO Predicted change in Energy=-2.576191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487046 2.009889 0.495535 2 6 0 0.753905 1.329792 -0.688225 3 6 0 0.335812 1.261003 1.666258 4 6 0 0.478382 -0.120990 1.581044 5 6 0 -1.219084 0.436004 -0.740684 6 6 0 -1.348592 -0.355612 0.414938 7 6 0 1.459977 -0.700918 0.625914 8 6 0 1.591494 0.097451 -0.663190 9 6 0 -1.016952 -0.494185 -1.880606 10 6 0 -1.208735 -1.774390 -0.010358 11 8 0 -0.998004 -1.818039 -1.406611 12 8 0 -1.242569 -2.851685 0.562457 13 8 0 -0.870233 -0.365043 -3.085220 14 1 0 0.238365 3.081059 0.485353 15 1 0 0.707715 1.856165 -1.656069 16 1 0 -0.033590 1.735308 2.586821 17 1 0 0.186180 -0.767894 2.424190 18 1 0 -1.673974 1.417246 -0.896885 19 1 0 -1.920081 -0.099080 1.310380 20 1 0 2.458039 -0.725327 1.147855 21 1 0 1.198239 -1.769420 0.395452 22 1 0 2.663526 0.415265 -0.795795 23 1 0 1.347855 -0.554979 -1.545661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391054 0.000000 3 C 1.397961 2.392305 0.000000 4 C 2.391454 2.707446 1.391938 0.000000 5 C 2.629872 2.166632 2.981894 2.929514 0.000000 6 C 2.995273 2.911710 2.648861 2.180066 1.406730 7 C 2.883066 2.519778 2.489015 1.487320 3.215206 8 C 2.493966 1.490250 2.890834 2.514622 2.831955 9 C 3.765428 2.807953 4.182212 3.789237 1.485104 10 C 4.177603 3.734623 3.796087 2.848272 2.327945 11 O 4.525104 3.673433 4.549955 3.739756 2.360730 12 O 5.160518 4.799465 4.541350 3.384654 3.536613 13 O 4.506031 3.354978 5.164796 4.863368 2.502044 14 H 1.099705 2.170254 2.171782 3.392825 3.259392 15 H 2.168346 1.102690 3.395643 3.800084 2.562682 16 H 2.172541 3.392715 1.099481 2.172452 3.763757 17 H 3.395042 3.796014 2.171007 1.102162 3.666137 18 H 2.638194 2.438398 3.260882 3.624768 1.092776 19 H 3.302421 3.631295 2.658105 2.413786 2.232616 20 H 3.433910 3.240182 2.952642 2.114690 4.293774 21 H 3.846946 3.313141 3.397380 2.154331 3.463834 22 H 2.991224 2.120043 3.492167 3.272887 3.883056 23 H 3.389103 2.154144 3.826022 3.274235 2.866916 6 7 8 9 10 6 C 0.000000 7 C 2.837571 0.000000 8 C 3.164133 1.521998 0.000000 9 C 2.323513 3.529952 2.938728 0.000000 10 C 1.487739 2.946049 3.430927 2.274541 0.000000 11 O 2.362127 3.379466 3.305644 1.406278 1.412741 12 O 2.502675 3.454502 4.269840 3.402538 1.220584 13 O 3.532707 4.394907 3.484283 1.220368 3.399356 14 H 3.786040 3.976863 3.471602 4.467209 5.090698 15 H 3.661889 3.508849 2.204529 2.923874 4.422903 16 H 3.289111 3.465703 3.985730 5.088767 4.521535 17 H 2.561757 2.204731 3.500806 4.478137 2.980913 18 H 2.229301 4.077645 3.529837 2.247878 3.344984 19 H 1.092806 3.500785 4.032960 3.339783 2.248784 20 H 3.894136 1.126563 2.169735 4.615253 3.985877 21 H 2.913002 1.123974 2.181876 3.422533 2.440948 22 H 4.261129 2.171554 1.125985 3.943327 4.517289 23 H 3.339839 2.179359 1.124180 2.389182 3.221842 11 12 13 14 15 11 O 0.000000 12 O 2.237290 0.000000 13 O 2.223792 4.430301 0.000000 14 H 5.395303 6.115273 5.084644 0.000000 15 H 4.058507 5.557816 3.076712 2.511243 0.000000 16 H 5.431746 5.157537 6.106021 2.510213 4.308858 17 H 4.144893 3.138401 5.624224 4.310017 4.879159 18 H 3.344223 4.532060 2.934513 2.887195 2.538001 19 H 3.344711 2.931765 4.527054 3.931010 4.419063 20 H 4.434360 4.307968 5.396863 4.455831 4.194011 21 H 2.841352 2.675207 4.285549 4.945360 4.194546 22 H 4.332153 5.270236 4.282266 3.824814 2.577103 23 H 2.667903 4.053309 2.706701 4.310076 2.497115 16 17 18 19 20 16 H 0.000000 17 H 2.518088 0.000000 18 H 3.863707 4.389140 0.000000 19 H 2.924573 2.474716 2.689207 0.000000 20 H 3.785969 2.606181 5.083809 4.425667 0.000000 21 H 4.313076 2.478527 4.480467 3.653909 1.800927 22 H 4.523167 4.231478 4.452874 5.070501 2.262952 23 H 4.922521 4.141804 3.666337 4.363968 2.918314 21 22 23 21 H 0.000000 22 H 2.887730 0.000000 23 H 2.294596 1.798517 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281055 0.785089 -0.629159 2 6 0 -1.316781 1.372404 0.183411 3 6 0 -2.332021 -0.610694 -0.688218 4 6 0 -1.424982 -1.331041 0.083710 5 6 0 0.306637 0.717829 -1.093437 6 6 0 0.281745 -0.688573 -1.110863 7 6 0 -1.011131 -0.806042 1.412327 8 6 0 -0.919701 0.712484 1.459216 9 6 0 1.448554 1.118653 -0.232682 10 6 0 1.398679 -1.155301 -0.245999 11 8 0 2.076429 -0.031663 0.277382 12 8 0 1.833310 -2.247240 0.083534 13 8 0 1.938351 2.181720 0.112696 14 1 0 -2.873449 1.392633 -1.328666 15 1 0 -1.125985 2.457011 0.127293 16 1 0 -2.963684 -1.113728 -1.434420 17 1 0 -1.296954 -2.415264 -0.067386 18 1 0 -0.042521 1.372716 -1.895542 19 1 0 -0.087784 -1.315941 -1.925776 20 1 0 -1.778357 -1.152444 2.161003 21 1 0 -0.033943 -1.263400 1.727358 22 1 0 -1.601498 1.101111 2.266658 23 1 0 0.119794 1.025921 1.750746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231377 0.8808698 0.6760586 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7250267848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 -0.024168 -0.000359 0.024041 Ang= -3.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502456729238E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 -0.001026709 0.001581778 0.002090607 2 6 0.002552843 0.000150282 -0.002532804 3 6 0.000116770 0.000966065 0.000473365 4 6 -0.000161976 -0.000965561 0.002012646 5 6 -0.001899435 0.001359326 0.000105466 6 6 -0.001016498 -0.000716952 0.002450901 7 6 0.001012990 -0.000458834 -0.001123657 8 6 -0.000044829 -0.000436370 -0.000603142 9 6 0.000888174 -0.000123027 -0.004578068 10 6 0.000077956 -0.001676572 -0.000519620 11 8 -0.000770992 -0.001812602 0.005280070 12 8 0.000154155 0.000434423 -0.000547312 13 8 0.000046885 0.001817539 -0.002100068 14 1 -0.000061795 -0.000017466 0.000085172 15 1 -0.000437913 -0.000284897 -0.000127139 16 1 -0.000358875 -0.000059033 -0.000192421 17 1 0.000188138 0.000038285 0.000241285 18 1 0.000702925 0.000301402 -0.000301584 19 1 0.000028308 -0.000163744 -0.000106001 20 1 -0.000003811 -0.000191327 -0.000041368 21 1 -0.000239739 0.000195583 -0.000223233 22 1 -0.000024619 0.000135986 0.000313188 23 1 0.000278047 -0.000074284 -0.000056285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280070 RMS 0.001260559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003632033 RMS 0.000704233 Search for a saddle point. Step number 48 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 10 11 13 19 21 23 27 28 29 30 31 32 33 34 37 38 40 41 42 43 44 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06691 0.00173 0.00396 0.00799 0.00823 Eigenvalues --- 0.00993 0.01143 0.01409 0.01584 0.01970 Eigenvalues --- 0.02420 0.02597 0.02735 0.02906 0.03259 Eigenvalues --- 0.03553 0.03598 0.03689 0.03745 0.03900 Eigenvalues --- 0.04012 0.04236 0.04385 0.04622 0.05325 Eigenvalues --- 0.06539 0.06575 0.06695 0.07015 0.07738 Eigenvalues --- 0.08652 0.09754 0.09901 0.10480 0.11845 Eigenvalues --- 0.12551 0.13253 0.15251 0.15676 0.21417 Eigenvalues --- 0.26777 0.28460 0.29110 0.29941 0.31426 Eigenvalues --- 0.32582 0.33080 0.33169 0.33279 0.33813 Eigenvalues --- 0.34424 0.34615 0.35307 0.35612 0.36741 Eigenvalues --- 0.38611 0.40081 0.48398 0.52019 0.56273 Eigenvalues --- 0.72721 1.20463 1.21683 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R1 1 0.58460 0.58330 -0.14096 -0.13083 -0.12939 R2 R12 D60 D30 D5 1 0.12492 -0.12440 0.11979 -0.11471 0.11215 RFO step: Lambda0=6.268130328D-06 Lambda=-3.43885640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02433067 RMS(Int)= 0.00024486 Iteration 2 RMS(Cart)= 0.00031314 RMS(Int)= 0.00005764 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62871 0.00293 0.00000 0.00684 0.00688 2.63559 R2 2.64176 0.00050 0.00000 -0.00224 -0.00221 2.63955 R3 2.07814 0.00000 0.00000 -0.00042 -0.00042 2.07772 R4 4.09434 0.00112 0.00000 0.00503 0.00503 4.09937 R5 2.81617 0.00057 0.00000 -0.00074 -0.00075 2.81541 R6 2.08378 -0.00001 0.00000 -0.00084 -0.00084 2.08294 R7 2.63038 0.00131 0.00000 0.00491 0.00490 2.63528 R8 2.07772 -0.00007 0.00000 -0.00002 -0.00002 2.07770 R9 4.11973 0.00081 0.00000 -0.01581 -0.01583 4.10389 R10 2.81063 0.00188 0.00000 0.00496 0.00498 2.81561 R11 2.08278 0.00011 0.00000 0.00001 0.00001 2.08279 R12 2.65833 0.00320 0.00000 0.00663 0.00659 2.66493 R13 2.80644 0.00268 0.00000 0.00650 0.00651 2.81296 R14 2.06505 0.00002 0.00000 -0.00044 -0.00044 2.06460 R15 2.81142 0.00046 0.00000 0.00075 0.00074 2.81216 R16 2.06510 -0.00014 0.00000 -0.00053 -0.00053 2.06457 R17 2.87616 0.00057 0.00000 0.00017 0.00018 2.87634 R18 2.12890 -0.00002 0.00000 -0.00070 -0.00070 2.12820 R19 2.12400 -0.00008 0.00000 -0.00008 -0.00008 2.12392 R20 2.12780 -0.00002 0.00000 0.00028 0.00028 2.12808 R21 2.12439 0.00003 0.00000 -0.00026 -0.00026 2.12413 R22 2.65748 0.00363 0.00000 0.00699 0.00700 2.66448 R23 2.30616 0.00227 0.00000 0.00033 0.00033 2.30649 R24 2.66969 -0.00143 0.00000 -0.00641 -0.00642 2.66327 R25 2.30657 -0.00064 0.00000 -0.00012 -0.00012 2.30645 A1 2.06179 -0.00011 0.00000 -0.00017 -0.00021 2.06158 A2 2.10799 0.00016 0.00000 -0.00026 -0.00025 2.10774 A3 2.10028 -0.00003 0.00000 0.00096 0.00097 2.10125 A4 1.61841 -0.00028 0.00000 -0.00092 -0.00092 1.61749 A5 2.09188 -0.00006 0.00000 -0.00241 -0.00245 2.08944 A6 2.10076 0.00015 0.00000 0.00220 0.00218 2.10294 A7 1.74273 0.00016 0.00000 0.00016 0.00006 1.74279 A8 1.70876 -0.00016 0.00000 -0.00550 -0.00543 1.70333 A9 2.01865 0.00003 0.00000 0.00269 0.00274 2.02138 A10 2.05955 0.00019 0.00000 0.00194 0.00185 2.06140 A11 2.10183 -0.00009 0.00000 -0.00062 -0.00060 2.10122 A12 2.11061 -0.00011 0.00000 -0.00263 -0.00260 2.10801 A13 1.62458 0.00002 0.00000 -0.00491 -0.00495 1.61963 A14 2.08753 -0.00023 0.00000 0.00086 0.00082 2.08835 A15 2.10454 -0.00007 0.00000 -0.00144 -0.00140 2.10314 A16 1.73921 -0.00005 0.00000 0.00223 0.00217 1.74139 A17 1.69496 -0.00006 0.00000 0.00615 0.00622 1.70118 A18 2.02348 0.00033 0.00000 -0.00071 -0.00070 2.02278 A19 1.87139 -0.00012 0.00000 0.00376 0.00350 1.87489 A20 1.72443 -0.00002 0.00000 0.01135 0.01145 1.73588 A21 1.58290 -0.00018 0.00000 -0.01663 -0.01654 1.56636 A22 1.86567 0.00031 0.00000 0.00190 0.00185 1.86752 A23 2.19494 0.00014 0.00000 0.00384 0.00387 2.19881 A24 2.10524 -0.00031 0.00000 -0.00399 -0.00397 2.10127 A25 1.87727 -0.00016 0.00000 -0.00162 -0.00186 1.87541 A26 1.74849 0.00008 0.00000 -0.00747 -0.00741 1.74108 A27 1.54549 0.00000 0.00000 0.01555 0.01567 1.56116 A28 1.86832 0.00004 0.00000 -0.00116 -0.00114 1.86718 A29 2.20083 0.00022 0.00000 -0.00121 -0.00123 2.19961 A30 2.10281 -0.00022 0.00000 -0.00181 -0.00183 2.10098 A31 1.97840 0.00032 0.00000 0.00270 0.00254 1.98094 A32 1.87090 -0.00010 0.00000 0.00140 0.00143 1.87233 A33 1.92693 -0.00003 0.00000 -0.00261 -0.00254 1.92439 A34 1.90416 -0.00013 0.00000 0.00051 0.00058 1.90474 A35 1.92316 -0.00016 0.00000 -0.00247 -0.00245 1.92072 A36 1.85533 0.00009 0.00000 0.00050 0.00048 1.85581 A37 1.98170 0.00012 0.00000 0.00011 -0.00010 1.98160 A38 1.87521 -0.00004 0.00000 -0.00192 -0.00184 1.87336 A39 1.92295 0.00005 0.00000 0.00084 0.00089 1.92384 A40 1.90718 -0.00015 0.00000 -0.00213 -0.00206 1.90512 A41 1.91954 -0.00003 0.00000 0.00046 0.00051 1.92005 A42 1.85220 0.00004 0.00000 0.00273 0.00270 1.85491 A43 1.91002 -0.00250 0.00000 -0.00752 -0.00751 1.90251 A44 2.35710 -0.00059 0.00000 -0.00395 -0.00396 2.35314 A45 2.01607 0.00309 0.00000 0.01147 0.01146 2.02753 A46 1.90288 0.00006 0.00000 0.00057 0.00054 1.90342 A47 2.35312 0.00031 0.00000 0.00069 0.00070 2.35382 A48 2.02716 -0.00037 0.00000 -0.00123 -0.00122 2.02593 A49 1.87761 0.00209 0.00000 0.00640 0.00639 1.88400 D1 1.19698 0.00027 0.00000 0.00034 0.00023 1.19721 D2 -0.60060 0.00026 0.00000 0.00114 0.00115 -0.59945 D3 2.95638 -0.00007 0.00000 -0.00631 -0.00634 2.95004 D4 -1.77177 0.00015 0.00000 -0.00322 -0.00329 -1.77507 D5 2.71383 0.00014 0.00000 -0.00242 -0.00237 2.71146 D6 -0.01238 -0.00019 0.00000 -0.00986 -0.00986 -0.02224 D7 0.01412 -0.00016 0.00000 -0.01233 -0.01233 0.00179 D8 -2.96872 -0.00011 0.00000 -0.00285 -0.00282 -2.97153 D9 2.98367 -0.00003 0.00000 -0.00892 -0.00894 2.97472 D10 0.00083 0.00003 0.00000 0.00056 0.00057 0.00140 D11 -1.07283 0.00015 0.00000 0.02897 0.02895 -1.04388 D12 -3.00749 -0.00015 0.00000 0.02141 0.02138 -2.98612 D13 1.16115 0.00020 0.00000 0.02737 0.02740 1.18855 D14 1.03795 0.00004 0.00000 0.02630 0.02624 1.06418 D15 -0.89672 -0.00026 0.00000 0.01875 0.01866 -0.87805 D16 -3.01125 0.00010 0.00000 0.02471 0.02468 -2.98657 D17 3.09558 0.00007 0.00000 0.02767 0.02765 3.12323 D18 1.16092 -0.00023 0.00000 0.02012 0.02007 1.18099 D19 -0.95362 0.00013 0.00000 0.02608 0.02610 -0.92752 D20 0.54542 -0.00023 0.00000 0.02351 0.02350 0.56892 D21 -1.56555 -0.00009 0.00000 0.02745 0.02743 -1.53811 D22 2.70725 -0.00015 0.00000 0.02484 0.02479 2.73204 D23 -1.18139 0.00002 0.00000 0.02514 0.02520 -1.15619 D24 2.99083 0.00016 0.00000 0.02908 0.02913 3.01997 D25 0.98044 0.00011 0.00000 0.02647 0.02649 1.00693 D26 -2.99277 0.00011 0.00000 0.03057 0.03060 -2.96217 D27 1.17945 0.00025 0.00000 0.03452 0.03453 1.21398 D28 -0.83094 0.00020 0.00000 0.03190 0.03189 -0.79906 D29 -1.19341 -0.00020 0.00000 -0.00224 -0.00215 -1.19557 D30 0.60296 -0.00029 0.00000 -0.00241 -0.00242 0.60054 D31 -2.94101 -0.00013 0.00000 -0.00622 -0.00620 -2.94721 D32 1.78859 -0.00025 0.00000 -0.01158 -0.01151 1.77708 D33 -2.69822 -0.00035 0.00000 -0.01175 -0.01178 -2.71000 D34 0.04099 -0.00019 0.00000 -0.01556 -0.01556 0.02543 D35 0.99896 0.00023 0.00000 0.02951 0.02949 1.02845 D36 2.94794 0.00026 0.00000 0.02465 0.02463 2.97257 D37 -1.22810 0.00003 0.00000 0.02524 0.02518 -1.20291 D38 -1.10820 0.00048 0.00000 0.02939 0.02944 -1.07876 D39 0.84078 0.00050 0.00000 0.02453 0.02457 0.86536 D40 2.94793 0.00028 0.00000 0.02512 0.02513 2.97306 D41 3.11681 0.00015 0.00000 0.02802 0.02802 -3.13836 D42 -1.21740 0.00018 0.00000 0.02316 0.02316 -1.19424 D43 0.88975 -0.00004 0.00000 0.02375 0.02372 0.91346 D44 -0.60627 0.00019 0.00000 0.02687 0.02687 -0.57940 D45 1.49589 0.00015 0.00000 0.03012 0.03014 1.52603 D46 -2.77353 0.00019 0.00000 0.03015 0.03018 -2.74334 D47 1.12454 0.00012 0.00000 0.02265 0.02255 1.14709 D48 -3.05648 0.00008 0.00000 0.02590 0.02582 -3.03066 D49 -1.04271 0.00012 0.00000 0.02592 0.02587 -1.01684 D50 2.91960 0.00012 0.00000 0.03070 0.03066 2.95027 D51 -1.26142 0.00008 0.00000 0.03395 0.03393 -1.22749 D52 0.75235 0.00012 0.00000 0.03397 0.03398 0.78633 D53 0.04297 0.00000 0.00000 -0.03396 -0.03402 0.00895 D54 -1.82305 -0.00005 0.00000 -0.02436 -0.02442 -1.84747 D55 1.81298 -0.00004 0.00000 -0.01525 -0.01535 1.79764 D56 1.87843 0.00006 0.00000 -0.01898 -0.01900 1.85944 D57 0.01242 0.00001 0.00000 -0.00938 -0.00940 0.00302 D58 -2.63474 0.00002 0.00000 -0.00027 -0.00032 -2.63506 D59 -1.76902 0.00026 0.00000 -0.01684 -0.01681 -1.78584 D60 2.64814 0.00021 0.00000 -0.00725 -0.00721 2.64093 D61 0.00099 0.00022 0.00000 0.00186 0.00186 0.00285 D62 1.91788 0.00005 0.00000 0.01851 0.01836 1.93624 D63 -1.22363 0.00000 0.00000 0.01600 0.01588 -1.20774 D64 -0.02136 0.00010 0.00000 0.00953 0.00955 -0.01181 D65 3.12032 0.00005 0.00000 0.00702 0.00707 3.12739 D66 -2.68842 -0.00024 0.00000 0.00492 0.00490 -2.68351 D67 0.45326 -0.00029 0.00000 0.00241 0.00243 0.45569 D68 -1.95568 0.00006 0.00000 0.01166 0.01182 -1.94386 D69 1.19316 0.00003 0.00000 0.00764 0.00778 1.20094 D70 0.00025 -0.00007 0.00000 0.00650 0.00647 0.00671 D71 -3.13410 -0.00010 0.00000 0.00249 0.00243 -3.13167 D72 2.68076 0.00007 0.00000 -0.00180 -0.00180 2.67895 D73 -0.45359 0.00003 0.00000 -0.00582 -0.00584 -0.45943 D74 0.04163 -0.00006 0.00000 -0.03457 -0.03460 0.00703 D75 2.13454 -0.00013 0.00000 -0.03844 -0.03846 2.09608 D76 -2.12205 -0.00019 0.00000 -0.03611 -0.03609 -2.15815 D77 -2.04157 -0.00005 0.00000 -0.03842 -0.03844 -2.08002 D78 0.05133 -0.00012 0.00000 -0.04229 -0.04230 0.00903 D79 2.07792 -0.00018 0.00000 -0.03996 -0.03993 2.03799 D80 2.21094 0.00000 0.00000 -0.03792 -0.03797 2.17297 D81 -1.97935 -0.00007 0.00000 -0.04179 -0.04182 -2.02117 D82 0.04725 -0.00012 0.00000 -0.03946 -0.03946 0.00779 D83 0.02141 -0.00012 0.00000 -0.00536 -0.00541 0.01600 D84 -3.12025 -0.00007 0.00000 -0.00339 -0.00345 -3.12370 D85 -0.01357 0.00010 0.00000 -0.00061 -0.00056 -0.01412 D86 3.12231 0.00013 0.00000 0.00257 0.00264 3.12494 Item Value Threshold Converged? Maximum Force 0.003632 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.098006 0.001800 NO RMS Displacement 0.024324 0.001200 NO Predicted change in Energy=-1.768909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480459 2.012793 0.503879 2 6 0 0.755601 1.343290 -0.688275 3 6 0 0.337312 1.253445 1.667464 4 6 0 0.479909 -0.130391 1.570651 5 6 0 -1.210642 0.428803 -0.746966 6 6 0 -1.351251 -0.345639 0.423155 7 6 0 1.454794 -0.704983 0.601421 8 6 0 1.605414 0.119726 -0.668990 9 6 0 -1.005373 -0.520410 -1.875082 10 6 0 -1.228496 -1.772161 0.017575 11 8 0 -1.009270 -1.837984 -1.373056 12 8 0 -1.277926 -2.841356 0.604136 13 8 0 -0.845119 -0.403725 -3.079420 14 1 0 0.223483 3.081819 0.502160 15 1 0 0.698708 1.873053 -1.653187 16 1 0 -0.034920 1.717392 2.592145 17 1 0 0.198195 -0.782123 2.413655 18 1 0 -1.656482 1.410298 -0.924566 19 1 0 -1.926903 -0.071034 1.310187 20 1 0 2.450801 -0.763502 1.123781 21 1 0 1.170630 -1.761389 0.343589 22 1 0 2.676392 0.453417 -0.768114 23 1 0 1.389405 -0.517718 -1.569253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394693 0.000000 3 C 1.396792 2.394273 0.000000 4 C 2.394000 2.711178 1.394529 0.000000 5 C 2.633146 2.169296 2.984237 2.922672 0.000000 6 C 2.987286 2.920032 2.637541 2.171687 1.410219 7 C 2.888797 2.519446 2.494125 1.489955 3.195023 8 C 2.494964 1.489852 2.890054 2.518990 2.834039 9 C 3.779453 2.825406 4.183180 3.772433 1.488552 10 C 4.181255 3.760438 3.785258 2.833037 2.330040 11 O 4.535489 3.701918 4.540372 3.714692 2.360268 12 O 5.163790 4.828749 4.528472 3.372457 3.538919 13 O 4.520702 3.366295 5.165003 4.842888 2.503408 14 H 1.099480 2.173194 2.171137 3.394955 3.264280 15 H 2.172578 1.102243 3.397240 3.801945 2.559826 16 H 2.171113 3.395001 1.099472 2.173200 3.767286 17 H 3.396832 3.801322 2.172486 1.102167 3.666155 18 H 2.640070 2.424555 3.273902 3.628222 1.092541 19 H 3.284487 3.631803 2.647369 2.421592 2.234893 20 H 3.460395 3.255122 2.971616 2.117767 4.281057 21 H 3.840114 3.297881 3.396511 2.154746 3.414193 22 H 2.978547 2.118416 3.470357 3.261164 3.887170 23 H 3.395224 2.154339 3.836698 3.291839 2.886573 6 7 8 9 10 6 C 0.000000 7 C 2.834572 0.000000 8 C 3.186096 1.522095 0.000000 9 C 2.330680 3.495648 2.946292 0.000000 10 C 1.488129 2.946148 3.475867 2.280091 0.000000 11 O 2.360173 3.354677 3.341393 1.409982 1.409342 12 O 2.503345 3.468697 4.324639 3.406993 1.220523 13 O 3.539431 4.350741 3.476965 1.220543 3.407488 14 H 3.772731 3.983196 3.472077 4.487474 5.089615 15 H 3.665532 3.507305 2.205655 2.946488 4.448948 16 H 3.270067 3.471330 3.984749 5.089759 4.497778 17 H 2.559959 2.206623 3.506606 4.462099 2.959192 18 H 2.234465 4.059937 3.517223 2.248345 3.346468 19 H 1.092524 3.512851 4.053491 3.346206 2.247766 20 H 3.888584 1.126194 2.169976 4.582293 3.972192 21 H 2.893192 1.123930 2.180125 3.346269 2.421199 22 H 4.275456 2.170211 1.126131 3.965994 4.562746 23 H 3.392713 2.179717 1.124041 2.414229 3.308331 11 12 13 14 15 11 O 0.000000 12 O 2.233432 0.000000 13 O 2.235112 4.438238 0.000000 14 H 5.407456 6.111353 5.110640 0.000000 15 H 4.094809 5.588223 3.098590 2.516441 0.000000 16 H 5.414136 5.126346 6.109190 2.509276 4.311065 17 H 4.112419 3.113476 5.604066 4.310974 4.882588 18 H 3.342359 4.533961 2.931277 2.892023 2.508376 19 H 3.341251 2.931615 4.533165 3.900967 4.410769 20 H 4.400090 4.300106 5.353450 4.487076 4.211033 21 H 2.775734 2.688799 4.198034 4.937499 4.173607 22 H 4.381846 5.326840 4.298589 3.812985 2.590358 23 H 2.745039 4.151815 2.699389 4.313559 2.489958 16 17 18 19 20 16 H 0.000000 17 H 2.516700 0.000000 18 H 3.884717 4.403437 0.000000 19 H 2.901979 2.497866 2.694734 0.000000 20 H 3.806539 2.595834 5.078474 4.436052 0.000000 21 H 4.314078 2.487923 4.434002 3.658733 1.800921 22 H 4.498909 4.218017 4.440033 5.077865 2.260762 23 H 4.933726 4.165626 3.662007 4.414590 2.905065 21 22 23 21 H 0.000000 22 H 2.899753 0.000000 23 H 2.292062 1.800350 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301313 0.716282 -0.657988 2 6 0 -1.359659 1.359573 0.144902 3 6 0 -2.311967 -0.680417 -0.670016 4 6 0 -1.381786 -1.351428 0.123217 5 6 0 0.294876 0.707847 -1.097519 6 6 0 0.289922 -0.702356 -1.101660 7 6 0 -0.975483 -0.770827 1.433860 8 6 0 -0.957989 0.751133 1.444180 9 6 0 1.430981 1.136573 -0.236563 10 6 0 1.420167 -1.143490 -0.239990 11 8 0 2.078109 -0.007718 0.273214 12 8 0 1.875485 -2.224877 0.096110 13 8 0 1.896280 2.213309 0.100872 14 1 0 -2.905787 1.283409 -1.380370 15 1 0 -1.193228 2.445159 0.051394 16 1 0 -2.923915 -1.225702 -1.402834 17 1 0 -1.229547 -2.437116 0.009741 18 1 0 -0.062303 1.353386 -1.903341 19 1 0 -0.069257 -1.341325 -1.911795 20 1 0 -1.711002 -1.136761 2.204196 21 1 0 0.029176 -1.169805 1.741589 22 1 0 -1.677871 1.123654 2.225952 23 1 0 0.058252 1.122059 1.749364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198509 0.8806070 0.6752141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5262252120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.009390 0.000239 -0.009588 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504159692182E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9989 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 0.000096173 -0.000183097 -0.000131790 2 6 0.000002144 0.000101478 0.000279273 3 6 -0.000015165 -0.000179221 -0.000125191 4 6 -0.000015879 0.000101155 -0.000232829 5 6 -0.000001390 -0.000230744 -0.000102550 6 6 0.000163721 0.000111095 -0.000035112 7 6 -0.000128160 0.000182498 0.000147462 8 6 -0.000052859 -0.000017283 -0.000005846 9 6 -0.000004952 -0.000055099 0.000420103 10 6 -0.000045544 0.000129181 0.000053987 11 8 0.000119116 0.000237257 -0.000585467 12 8 -0.000014881 -0.000073788 0.000097935 13 8 -0.000034828 -0.000180161 0.000227020 14 1 -0.000000686 -0.000003683 -0.000015000 15 1 -0.000058151 0.000030451 0.000003267 16 1 0.000001604 -0.000015375 0.000001053 17 1 0.000077393 0.000001797 0.000032597 18 1 -0.000030595 0.000016027 0.000002711 19 1 -0.000035691 0.000074724 -0.000015402 20 1 -0.000006742 -0.000080060 -0.000004465 21 1 -0.000036367 0.000009365 -0.000010950 22 1 -0.000002831 0.000021040 0.000014799 23 1 0.000024567 0.000002445 -0.000015605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585467 RMS 0.000131023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391563 RMS 0.000072176 Search for a saddle point. Step number 49 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 34 36 37 38 40 41 42 43 44 45 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06598 0.00113 0.00375 0.00741 0.00841 Eigenvalues --- 0.00981 0.01152 0.01424 0.01607 0.01959 Eigenvalues --- 0.02430 0.02631 0.02730 0.02906 0.03268 Eigenvalues --- 0.03555 0.03611 0.03697 0.03745 0.03906 Eigenvalues --- 0.04018 0.04235 0.04356 0.04615 0.05355 Eigenvalues --- 0.06535 0.06590 0.06744 0.07017 0.07740 Eigenvalues --- 0.08647 0.09757 0.09884 0.10471 0.11865 Eigenvalues --- 0.12547 0.13302 0.15262 0.15707 0.21512 Eigenvalues --- 0.27215 0.28494 0.29161 0.29963 0.31512 Eigenvalues --- 0.32607 0.33084 0.33188 0.33297 0.33847 Eigenvalues --- 0.34466 0.34645 0.35325 0.35613 0.36837 Eigenvalues --- 0.38662 0.40172 0.48517 0.52109 0.56335 Eigenvalues --- 0.72883 1.20559 1.21722 Eigenvectors required to have negative eigenvalues: R4 R9 R7 D58 R1 1 0.58363 0.58313 -0.13754 -0.13198 -0.12609 R2 D60 R12 D30 D5 1 0.12494 0.12190 -0.12036 -0.11437 0.11347 RFO step: Lambda0=6.017740403D-10 Lambda=-1.42539664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01116198 RMS(Int)= 0.00004791 Iteration 2 RMS(Cart)= 0.00006232 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63559 -0.00028 0.00000 -0.00139 -0.00139 2.63420 R2 2.63955 -0.00007 0.00000 0.00015 0.00016 2.63972 R3 2.07772 0.00000 0.00000 0.00002 0.00002 2.07773 R4 4.09937 -0.00003 0.00000 0.00265 0.00265 4.10203 R5 2.81541 -0.00006 0.00000 -0.00008 -0.00008 2.81533 R6 2.08294 0.00001 0.00000 0.00003 0.00003 2.08297 R7 2.63528 -0.00022 0.00000 -0.00097 -0.00097 2.63431 R8 2.07770 -0.00001 0.00000 0.00006 0.00006 2.07776 R9 4.10389 -0.00011 0.00000 -0.00115 -0.00115 4.10274 R10 2.81561 -0.00024 0.00000 -0.00080 -0.00080 2.81481 R11 2.08279 0.00000 0.00000 0.00023 0.00023 2.08302 R12 2.66493 -0.00025 0.00000 -0.00078 -0.00080 2.66413 R13 2.81296 -0.00022 0.00000 -0.00139 -0.00139 2.81157 R14 2.06460 0.00003 0.00000 0.00023 0.00023 2.06484 R15 2.81216 0.00000 0.00000 0.00021 0.00021 2.81236 R16 2.06457 0.00003 0.00000 0.00016 0.00016 2.06473 R17 2.87634 -0.00005 0.00000 -0.00005 -0.00005 2.87630 R18 2.12820 0.00000 0.00000 -0.00010 -0.00010 2.12810 R19 2.12392 0.00000 0.00000 0.00024 0.00024 2.12416 R20 2.12808 0.00000 0.00000 0.00013 0.00013 2.12821 R21 2.12413 0.00001 0.00000 -0.00016 -0.00016 2.12397 R22 2.66448 -0.00039 0.00000 -0.00153 -0.00153 2.66295 R23 2.30649 -0.00025 0.00000 -0.00008 -0.00008 2.30641 R24 2.66327 0.00021 0.00000 0.00147 0.00148 2.66475 R25 2.30645 0.00011 0.00000 0.00004 0.00004 2.30650 A1 2.06158 0.00000 0.00000 -0.00002 -0.00003 2.06155 A2 2.10774 -0.00001 0.00000 0.00010 0.00011 2.10785 A3 2.10125 0.00001 0.00000 -0.00006 -0.00005 2.10120 A4 1.61749 0.00002 0.00000 0.00189 0.00188 1.61937 A5 2.08944 0.00000 0.00000 -0.00126 -0.00127 2.08817 A6 2.10294 0.00000 0.00000 -0.00039 -0.00038 2.10256 A7 1.74279 -0.00004 0.00000 -0.00095 -0.00096 1.74183 A8 1.70333 0.00000 0.00000 -0.00077 -0.00075 1.70257 A9 2.02138 0.00001 0.00000 0.00153 0.00154 2.02292 A10 2.06140 0.00003 0.00000 0.00048 0.00047 2.06187 A11 2.10122 0.00000 0.00000 -0.00004 -0.00004 2.10119 A12 2.10801 -0.00003 0.00000 -0.00046 -0.00045 2.10756 A13 1.61963 -0.00001 0.00000 -0.00221 -0.00221 1.61742 A14 2.08835 0.00001 0.00000 0.00154 0.00153 2.08988 A15 2.10314 0.00001 0.00000 -0.00015 -0.00015 2.10299 A16 1.74139 0.00000 0.00000 -0.00034 -0.00035 1.74103 A17 1.70118 0.00002 0.00000 0.00192 0.00193 1.70311 A18 2.02278 -0.00002 0.00000 -0.00110 -0.00110 2.02168 A19 1.87489 -0.00001 0.00000 0.00117 0.00112 1.87601 A20 1.73588 0.00000 0.00000 0.00462 0.00464 1.74052 A21 1.56636 0.00001 0.00000 -0.00352 -0.00350 1.56286 A22 1.86752 -0.00002 0.00000 -0.00055 -0.00055 1.86697 A23 2.19881 -0.00002 0.00000 -0.00054 -0.00053 2.19828 A24 2.10127 0.00004 0.00000 0.00030 0.00030 2.10157 A25 1.87541 0.00002 0.00000 -0.00095 -0.00100 1.87441 A26 1.74108 -0.00003 0.00000 -0.00380 -0.00377 1.73731 A27 1.56116 0.00003 0.00000 0.00425 0.00427 1.56543 A28 1.86718 -0.00002 0.00000 0.00030 0.00029 1.86747 A29 2.19961 -0.00004 0.00000 -0.00137 -0.00137 2.19824 A30 2.10098 0.00005 0.00000 0.00104 0.00104 2.10202 A31 1.98094 0.00000 0.00000 0.00068 0.00064 1.98158 A32 1.87233 0.00001 0.00000 0.00136 0.00137 1.87370 A33 1.92439 -0.00002 0.00000 -0.00063 -0.00061 1.92378 A34 1.90474 0.00000 0.00000 0.00039 0.00041 1.90515 A35 1.92072 0.00001 0.00000 -0.00064 -0.00063 1.92008 A36 1.85581 -0.00001 0.00000 -0.00123 -0.00123 1.85457 A37 1.98160 -0.00003 0.00000 -0.00043 -0.00046 1.98113 A38 1.87336 0.00000 0.00000 -0.00104 -0.00103 1.87233 A39 1.92384 0.00001 0.00000 0.00057 0.00059 1.92443 A40 1.90512 0.00001 0.00000 -0.00027 -0.00026 1.90486 A41 1.92005 0.00002 0.00000 0.00055 0.00056 1.92061 A42 1.85491 -0.00001 0.00000 0.00064 0.00063 1.85554 A43 1.90251 0.00024 0.00000 0.00175 0.00175 1.90426 A44 2.35314 0.00006 0.00000 0.00088 0.00088 2.35402 A45 2.02753 -0.00030 0.00000 -0.00264 -0.00263 2.02490 A46 1.90342 -0.00003 0.00000 -0.00033 -0.00033 1.90309 A47 2.35382 -0.00005 0.00000 -0.00057 -0.00057 2.35325 A48 2.02593 0.00007 0.00000 0.00090 0.00090 2.02683 A49 1.88400 -0.00017 0.00000 -0.00114 -0.00114 1.88286 D1 1.19721 -0.00003 0.00000 -0.00086 -0.00088 1.19633 D2 -0.59945 0.00001 0.00000 -0.00066 -0.00066 -0.60011 D3 2.95004 -0.00002 0.00000 -0.00068 -0.00068 2.94935 D4 -1.77507 -0.00002 0.00000 -0.00100 -0.00101 -1.77608 D5 2.71146 0.00002 0.00000 -0.00079 -0.00079 2.71067 D6 -0.02224 -0.00001 0.00000 -0.00081 -0.00081 -0.02305 D7 0.00179 0.00001 0.00000 -0.00342 -0.00342 -0.00163 D8 -2.97153 0.00000 0.00000 -0.00328 -0.00327 -2.97481 D9 2.97472 -0.00001 0.00000 -0.00327 -0.00328 2.97144 D10 0.00140 -0.00001 0.00000 -0.00313 -0.00313 -0.00173 D11 -1.04388 0.00003 0.00000 0.01360 0.01360 -1.03028 D12 -2.98612 0.00005 0.00000 0.01199 0.01199 -2.97413 D13 1.18855 0.00001 0.00000 0.01192 0.01192 1.20048 D14 1.06418 0.00003 0.00000 0.01259 0.01258 1.07676 D15 -0.87805 0.00006 0.00000 0.01097 0.01096 -0.86709 D16 -2.98657 0.00001 0.00000 0.01090 0.01090 -2.97567 D17 3.12323 0.00003 0.00000 0.01375 0.01375 3.13698 D18 1.18099 0.00006 0.00000 0.01214 0.01213 1.19313 D19 -0.92752 0.00001 0.00000 0.01207 0.01207 -0.91545 D20 0.56892 -0.00001 0.00000 0.01075 0.01074 0.57966 D21 -1.53811 0.00000 0.00000 0.01208 0.01207 -1.52604 D22 2.73204 0.00000 0.00000 0.01160 0.01159 2.74363 D23 -1.15619 0.00000 0.00000 0.00942 0.00944 -1.14675 D24 3.01997 0.00000 0.00000 0.01075 0.01077 3.03073 D25 1.00693 0.00000 0.00000 0.01028 0.01029 1.01722 D26 -2.96217 0.00001 0.00000 0.01037 0.01037 -2.95180 D27 1.21398 0.00002 0.00000 0.01170 0.01170 1.22568 D28 -0.79906 0.00002 0.00000 0.01122 0.01122 -0.78784 D29 -1.19557 0.00000 0.00000 -0.00087 -0.00085 -1.19641 D30 0.60054 0.00000 0.00000 -0.00230 -0.00230 0.59824 D31 -2.94721 -0.00002 0.00000 -0.00175 -0.00174 -2.94895 D32 1.77708 0.00001 0.00000 -0.00097 -0.00096 1.77612 D33 -2.71000 0.00001 0.00000 -0.00240 -0.00241 -2.71242 D34 0.02543 -0.00001 0.00000 -0.00185 -0.00185 0.02358 D35 1.02845 0.00000 0.00000 0.01323 0.01323 1.04168 D36 2.97257 -0.00003 0.00000 0.01173 0.01172 2.98430 D37 -1.20291 0.00002 0.00000 0.01327 0.01326 -1.18965 D38 -1.07876 -0.00002 0.00000 0.01221 0.01222 -1.06654 D39 0.86536 -0.00004 0.00000 0.01070 0.01071 0.87607 D40 2.97306 0.00001 0.00000 0.01224 0.01225 2.98531 D41 -3.13836 0.00001 0.00000 0.01293 0.01294 -3.12542 D42 -1.19424 -0.00002 0.00000 0.01143 0.01143 -1.18281 D43 0.91346 0.00003 0.00000 0.01297 0.01296 0.92643 D44 -0.57940 0.00002 0.00000 0.01240 0.01240 -0.56701 D45 1.52603 0.00003 0.00000 0.01425 0.01426 1.54028 D46 -2.74334 0.00002 0.00000 0.01323 0.01324 -2.73011 D47 1.14709 0.00001 0.00000 0.00999 0.00998 1.15707 D48 -3.03066 0.00003 0.00000 0.01185 0.01183 -3.01882 D49 -1.01684 0.00001 0.00000 0.01082 0.01081 -1.00603 D50 2.95027 0.00003 0.00000 0.01169 0.01169 2.96195 D51 -1.22749 0.00004 0.00000 0.01355 0.01354 -1.21394 D52 0.78633 0.00003 0.00000 0.01252 0.01252 0.79885 D53 0.00895 -0.00003 0.00000 -0.01564 -0.01564 -0.00669 D54 -1.84747 -0.00001 0.00000 -0.01110 -0.01111 -1.85858 D55 1.79764 0.00000 0.00000 -0.01144 -0.01145 1.78618 D56 1.85944 -0.00005 0.00000 -0.01020 -0.01019 1.84925 D57 0.00302 -0.00002 0.00000 -0.00566 -0.00565 -0.00263 D58 -2.63506 -0.00001 0.00000 -0.00599 -0.00600 -2.64106 D59 -1.78584 -0.00003 0.00000 -0.01167 -0.01165 -1.79749 D60 2.64093 0.00000 0.00000 -0.00713 -0.00712 2.63381 D61 0.00285 0.00001 0.00000 -0.00746 -0.00746 -0.00461 D62 1.93624 -0.00001 0.00000 0.00831 0.00828 1.94451 D63 -1.20774 -0.00002 0.00000 0.00875 0.00872 -1.19903 D64 -0.01181 0.00000 0.00000 0.00538 0.00538 -0.00643 D65 3.12739 0.00000 0.00000 0.00581 0.00583 3.13322 D66 -2.68351 0.00001 0.00000 0.00702 0.00702 -2.67649 D67 0.45569 0.00000 0.00000 0.00746 0.00746 0.46315 D68 -1.94386 0.00002 0.00000 0.00662 0.00665 -1.93720 D69 1.20094 0.00000 0.00000 0.00609 0.00612 1.20706 D70 0.00671 0.00003 0.00000 0.00416 0.00416 0.01087 D71 -3.13167 0.00001 0.00000 0.00364 0.00363 -3.12805 D72 2.67895 -0.00001 0.00000 0.00366 0.00366 2.68262 D73 -0.45943 -0.00002 0.00000 0.00313 0.00313 -0.45630 D74 0.00703 0.00000 0.00000 -0.01545 -0.01545 -0.00842 D75 2.09608 -0.00001 0.00000 -0.01724 -0.01724 2.07884 D76 -2.15815 0.00000 0.00000 -0.01632 -0.01631 -2.17446 D77 -2.08002 -0.00002 0.00000 -0.01789 -0.01789 -2.09790 D78 0.00903 -0.00003 0.00000 -0.01968 -0.01968 -0.01064 D79 2.03799 -0.00002 0.00000 -0.01875 -0.01875 2.01924 D80 2.17297 -0.00001 0.00000 -0.01627 -0.01628 2.15669 D81 -2.02117 -0.00002 0.00000 -0.01806 -0.01807 -2.03923 D82 0.00779 -0.00001 0.00000 -0.01714 -0.01714 -0.00935 D83 0.01600 0.00001 0.00000 -0.00276 -0.00277 0.01323 D84 -3.12370 0.00001 0.00000 -0.00311 -0.00312 -3.12682 D85 -0.01412 -0.00002 0.00000 -0.00076 -0.00075 -0.01487 D86 3.12494 -0.00001 0.00000 -0.00035 -0.00034 3.12461 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.041591 0.001800 NO RMS Displacement 0.011162 0.001200 NO Predicted change in Energy=-7.178077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478531 2.013589 0.507234 2 6 0 0.754913 1.349906 -0.687027 3 6 0 0.338857 1.249266 1.668082 4 6 0 0.481825 -0.133624 1.565804 5 6 0 -1.207849 0.424973 -0.750278 6 6 0 -1.353303 -0.340930 0.424355 7 6 0 1.451505 -0.706142 0.590792 8 6 0 1.609769 0.129862 -0.671248 9 6 0 -0.998554 -0.532384 -1.869772 10 6 0 -1.237383 -1.770869 0.028518 11 8 0 -1.011690 -1.846583 -1.361367 12 8 0 -1.295930 -2.835602 0.622361 13 8 0 -0.828401 -0.425734 -3.073639 14 1 0 0.218008 3.081764 0.509890 15 1 0 0.694744 1.883323 -1.649745 16 1 0 -0.031365 1.709151 2.595635 17 1 0 0.204067 -0.788444 2.407884 18 1 0 -1.654015 1.404845 -0.936564 19 1 0 -1.928522 -0.056270 1.308599 20 1 0 2.447101 -0.781025 1.111732 21 1 0 1.157294 -1.757103 0.321660 22 1 0 2.679902 0.470150 -0.756978 23 1 0 1.405221 -0.500499 -1.579039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393960 0.000000 3 C 1.396878 2.393694 0.000000 4 C 2.393973 2.711215 1.394018 0.000000 5 C 2.636080 2.170699 2.986674 2.920833 0.000000 6 C 2.984333 2.922100 2.634195 2.171077 1.409797 7 C 2.889740 2.519007 2.494426 1.489532 3.185914 8 C 2.493381 1.489810 2.888036 2.519144 2.834132 9 C 3.783374 2.831350 4.180832 3.762142 1.487818 10 C 4.182781 3.771006 3.780730 2.828338 2.330047 11 O 4.540194 3.713915 4.537160 3.705826 2.360482 12 O 5.164942 4.841377 4.522412 3.369151 3.538820 13 O 4.525596 3.369821 5.162561 4.829747 2.503135 14 H 1.099489 2.172604 2.171189 3.394595 3.267970 15 H 2.171700 1.102262 3.396567 3.801733 2.560407 16 H 2.171197 3.394579 1.099506 2.172495 3.772050 17 H 3.396938 3.801901 2.172035 1.102287 3.666044 18 H 2.646295 2.422441 3.283280 3.631879 1.092665 19 H 3.274203 3.627764 2.640958 2.425264 2.233817 20 H 3.471391 3.261886 2.979312 2.118401 4.275531 21 H 3.835789 3.291331 3.394252 2.154028 3.391814 22 H 2.970938 2.117651 3.459542 3.254444 3.888019 23 H 3.395870 2.154665 3.839610 3.298074 2.893350 6 7 8 9 10 6 C 0.000000 7 C 2.833377 0.000000 8 C 3.194024 1.522070 0.000000 9 C 2.329275 3.476687 2.945909 0.000000 10 C 1.488238 2.946169 3.494099 2.279120 0.000000 11 O 2.360613 3.343480 3.354795 1.409173 1.410124 12 O 2.503175 3.476204 4.348619 3.406461 1.220546 13 O 3.538174 4.324888 3.467685 1.220501 3.405882 14 H 3.767116 3.984506 3.470707 4.494983 5.089001 15 H 3.666564 3.506854 2.206661 2.958262 4.461256 16 H 3.265702 3.471591 3.982462 5.089184 4.489445 17 H 2.561261 2.205606 3.507184 4.450866 2.950309 18 H 2.233889 4.053805 3.514009 2.247968 3.345165 19 H 1.092609 3.515986 4.058810 3.345678 2.248584 20 H 3.887061 1.126143 2.170221 4.563302 3.965926 21 H 2.884300 1.124060 2.179733 3.309077 2.412592 22 H 4.280203 2.170048 1.126201 3.971703 4.580862 23 H 3.412990 2.180045 1.123957 2.421503 3.343865 11 12 13 14 15 11 O 0.000000 12 O 2.234754 0.000000 13 O 2.232551 4.436943 0.000000 14 H 5.413166 6.108999 5.122420 0.000000 15 H 4.111847 5.602991 3.111139 2.515464 0.000000 16 H 5.409450 5.113483 6.110128 2.509300 4.310548 17 H 4.099388 3.103053 5.589691 4.310578 4.882977 18 H 3.341381 4.532093 2.932532 2.899785 2.500847 19 H 3.342831 2.931856 4.533296 3.884943 4.404014 20 H 4.383477 4.297796 5.326582 4.500245 4.218443 21 H 2.746830 2.696644 4.152539 4.932780 4.165704 22 H 4.400045 5.351431 4.298572 3.806100 2.595178 23 H 2.775028 4.194649 2.688584 4.313433 2.488451 16 17 18 19 20 16 H 0.000000 17 H 2.515682 0.000000 18 H 3.898978 4.410025 0.000000 19 H 2.893506 2.508474 2.692762 0.000000 20 H 3.813888 2.590612 5.078651 4.439606 0.000000 21 H 4.312631 2.489834 4.414125 3.659117 1.800151 22 H 4.486213 4.210721 4.437200 5.077528 2.260909 23 H 4.937027 4.173876 3.660878 4.432790 2.899044 21 22 23 21 H 0.000000 22 H 2.905589 0.000000 23 H 2.291981 1.800766 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310591 0.683027 -0.669083 2 6 0 -1.379855 1.351562 0.124589 3 6 0 -2.302367 -0.713785 -0.658408 4 6 0 -1.362712 -1.359532 0.143680 5 6 0 0.289751 0.702208 -1.101254 6 6 0 0.294958 -0.707574 -1.097552 7 6 0 -0.958837 -0.753235 1.442909 8 6 0 -0.974539 0.768729 1.434383 9 6 0 1.420147 1.142893 -0.240090 10 6 0 1.430981 -1.136199 -0.236980 11 8 0 2.079252 0.007740 0.272527 12 8 0 1.896297 -2.212871 0.100647 13 8 0 1.874953 2.224020 0.097458 14 1 0 -2.921284 1.230071 -1.401663 15 1 0 -1.227701 2.437555 0.013016 16 1 0 -2.907784 -1.279111 -1.381450 17 1 0 -1.197604 -2.445201 0.048297 18 1 0 -0.068975 1.340276 -1.912489 19 1 0 -0.062753 -1.352465 -1.903749 20 1 0 -1.677878 -1.125846 2.225430 21 1 0 0.057357 -1.125762 1.746363 22 1 0 -1.709577 1.134750 2.205147 23 1 0 0.030565 1.166060 1.742887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203558 0.8805891 0.6752780 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5497037641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004547 -0.000013 -0.004624 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504158418901E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 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 -0.000119847 0.000182639 0.000183019 2 6 0.000231308 -0.000085005 -0.000211696 3 6 -0.000015254 0.000154157 0.000153665 4 6 0.000051055 -0.000105331 0.000155839 5 6 -0.000243049 0.000218785 0.000080435 6 6 -0.000231925 -0.000119741 0.000063541 7 6 0.000097385 -0.000144154 -0.000143193 8 6 -0.000026042 0.000056040 -0.000036629 9 6 0.000158128 0.000008653 -0.000486920 10 6 0.000064070 -0.000122797 -0.000096153 11 8 -0.000049287 -0.000254577 0.000828957 12 8 0.000003247 0.000098609 -0.000158022 13 8 -0.000027460 0.000219509 -0.000323396 14 1 -0.000001275 0.000012128 0.000025117 15 1 0.000022761 -0.000077455 -0.000019669 16 1 -0.000023640 0.000020366 -0.000007053 17 1 -0.000034754 0.000016118 -0.000002722 18 1 0.000092932 0.000012223 -0.000013139 19 1 0.000054449 -0.000070990 0.000027293 20 1 -0.000002474 0.000044251 0.000023788 21 1 0.000042289 -0.000028932 0.000000007 22 1 0.000004705 -0.000029593 -0.000051831 23 1 -0.000047320 -0.000004904 0.000008764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828957 RMS 0.000160888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459565 RMS 0.000088810 Search for a saddle point. Step number 50 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 34 36 37 38 40 41 42 43 44 45 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06533 0.00176 0.00408 0.00786 0.00866 Eigenvalues --- 0.00980 0.01153 0.01418 0.01596 0.01965 Eigenvalues --- 0.02406 0.02619 0.02735 0.02897 0.03268 Eigenvalues --- 0.03563 0.03609 0.03693 0.03747 0.03916 Eigenvalues --- 0.04021 0.04262 0.04349 0.04625 0.05342 Eigenvalues --- 0.06538 0.06591 0.06736 0.07019 0.07760 Eigenvalues --- 0.08643 0.09756 0.09884 0.10469 0.11867 Eigenvalues --- 0.12540 0.13293 0.15265 0.15701 0.21521 Eigenvalues --- 0.27528 0.28524 0.29185 0.29971 0.31580 Eigenvalues --- 0.32624 0.33085 0.33190 0.33305 0.33872 Eigenvalues --- 0.34493 0.34666 0.35324 0.35616 0.36890 Eigenvalues --- 0.38710 0.40187 0.48495 0.52170 0.56413 Eigenvalues --- 0.72902 1.20641 1.21730 Eigenvectors required to have negative eigenvalues: R4 R9 R7 D58 R1 1 0.58463 0.58202 -0.13795 -0.13153 -0.12892 R2 D60 R12 D30 D5 1 0.12490 0.12152 -0.12077 -0.11454 0.11403 RFO step: Lambda0=8.876269244D-08 Lambda=-8.07855573D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508242 RMS(Int)= 0.00001103 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63420 0.00034 0.00000 0.00081 0.00081 2.63502 R2 2.63972 0.00007 0.00000 -0.00021 -0.00021 2.63951 R3 2.07773 0.00001 0.00000 -0.00001 -0.00001 2.07773 R4 4.10203 0.00007 0.00000 -0.00063 -0.00063 4.10139 R5 2.81533 -0.00001 0.00000 -0.00010 -0.00010 2.81524 R6 2.08297 -0.00002 0.00000 -0.00003 -0.00003 2.08294 R7 2.63431 0.00021 0.00000 0.00071 0.00071 2.63502 R8 2.07776 0.00001 0.00000 -0.00003 -0.00003 2.07773 R9 4.10274 0.00011 0.00000 -0.00118 -0.00118 4.10156 R10 2.81481 0.00022 0.00000 0.00043 0.00042 2.81523 R11 2.08302 0.00000 0.00000 -0.00006 -0.00006 2.08296 R12 2.66413 0.00027 0.00000 0.00058 0.00058 2.66471 R13 2.81157 0.00030 0.00000 0.00074 0.00074 2.81231 R14 2.06484 -0.00002 0.00000 -0.00016 -0.00016 2.06468 R15 2.81236 -0.00004 0.00000 -0.00010 -0.00010 2.81226 R16 2.06473 -0.00003 0.00000 -0.00007 -0.00007 2.06466 R17 2.87630 0.00007 0.00000 0.00002 0.00002 2.87631 R18 2.12810 0.00001 0.00000 0.00005 0.00005 2.12815 R19 2.12416 0.00002 0.00000 -0.00009 -0.00009 2.12408 R20 2.12821 0.00000 0.00000 -0.00007 -0.00007 2.12814 R21 2.12397 0.00000 0.00000 0.00011 0.00011 2.12408 R22 2.66295 0.00046 0.00000 0.00090 0.00090 2.66385 R23 2.30641 0.00033 0.00000 0.00006 0.00006 2.30647 R24 2.66475 -0.00033 0.00000 -0.00096 -0.00096 2.66378 R25 2.30650 -0.00016 0.00000 -0.00003 -0.00003 2.30647 A1 2.06155 -0.00001 0.00000 -0.00002 -0.00003 2.06152 A2 2.10785 0.00003 0.00000 -0.00005 -0.00005 2.10779 A3 2.10120 -0.00002 0.00000 0.00009 0.00009 2.10129 A4 1.61937 0.00000 0.00000 -0.00083 -0.00083 1.61854 A5 2.08817 0.00002 0.00000 0.00091 0.00091 2.08907 A6 2.10256 0.00002 0.00000 0.00029 0.00029 2.10284 A7 1.74183 0.00000 0.00000 -0.00002 -0.00002 1.74181 A8 1.70257 -0.00002 0.00000 0.00009 0.00009 1.70266 A9 2.02292 -0.00004 0.00000 -0.00088 -0.00087 2.02204 A10 2.06187 -0.00003 0.00000 -0.00036 -0.00036 2.06150 A11 2.10119 0.00000 0.00000 0.00009 0.00009 2.10128 A12 2.10756 0.00004 0.00000 0.00027 0.00027 2.10782 A13 1.61742 0.00003 0.00000 0.00097 0.00097 1.61839 A14 2.08988 0.00001 0.00000 -0.00073 -0.00074 2.08914 A15 2.10299 -0.00003 0.00000 -0.00015 -0.00015 2.10283 A16 1.74103 -0.00004 0.00000 0.00081 0.00081 1.74184 A17 1.70311 -0.00001 0.00000 -0.00042 -0.00041 1.70270 A18 2.02168 0.00002 0.00000 0.00034 0.00034 2.02203 A19 1.87601 -0.00001 0.00000 -0.00084 -0.00084 1.87517 A20 1.74052 -0.00005 0.00000 -0.00220 -0.00220 1.73832 A21 1.56286 0.00001 0.00000 0.00128 0.00128 1.56415 A22 1.86697 0.00003 0.00000 0.00028 0.00028 1.86725 A23 2.19828 0.00002 0.00000 0.00049 0.00049 2.19877 A24 2.10157 -0.00003 0.00000 -0.00003 -0.00003 2.10153 A25 1.87441 -0.00002 0.00000 0.00076 0.00075 1.87516 A26 1.73731 -0.00003 0.00000 0.00083 0.00083 1.73814 A27 1.56543 -0.00001 0.00000 -0.00119 -0.00119 1.56424 A28 1.86747 0.00002 0.00000 -0.00021 -0.00021 1.86726 A29 2.19824 0.00004 0.00000 0.00062 0.00062 2.19886 A30 2.10202 -0.00003 0.00000 -0.00055 -0.00055 2.10147 A31 1.98158 -0.00001 0.00000 -0.00033 -0.00034 1.98124 A32 1.87370 -0.00001 0.00000 -0.00073 -0.00072 1.87297 A33 1.92378 0.00001 0.00000 0.00039 0.00039 1.92417 A34 1.90515 0.00000 0.00000 -0.00003 -0.00002 1.90512 A35 1.92008 0.00000 0.00000 0.00025 0.00025 1.92033 A36 1.85457 0.00000 0.00000 0.00047 0.00047 1.85504 A37 1.98113 0.00004 0.00000 0.00015 0.00014 1.98127 A38 1.87233 -0.00001 0.00000 0.00063 0.00063 1.87296 A39 1.92443 -0.00002 0.00000 -0.00031 -0.00031 1.92412 A40 1.90486 -0.00001 0.00000 0.00027 0.00027 1.90513 A41 1.92061 -0.00001 0.00000 -0.00028 -0.00028 1.92033 A42 1.85554 0.00000 0.00000 -0.00047 -0.00047 1.85507 A43 1.90426 -0.00033 0.00000 -0.00097 -0.00097 1.90329 A44 2.35402 -0.00006 0.00000 -0.00046 -0.00046 2.35356 A45 2.02490 0.00039 0.00000 0.00143 0.00143 2.02633 A46 1.90309 0.00004 0.00000 0.00023 0.00023 1.90332 A47 2.35325 0.00008 0.00000 0.00031 0.00031 2.35357 A48 2.02683 -0.00012 0.00000 -0.00055 -0.00055 2.02629 A49 1.88286 0.00024 0.00000 0.00064 0.00064 1.88350 D1 1.19633 0.00002 0.00000 0.00009 0.00009 1.19641 D2 -0.60011 0.00002 0.00000 0.00044 0.00044 -0.59966 D3 2.94935 0.00000 0.00000 -0.00026 -0.00026 2.94909 D4 -1.77608 0.00001 0.00000 -0.00001 -0.00002 -1.77609 D5 2.71067 0.00001 0.00000 0.00034 0.00034 2.71101 D6 -0.02305 -0.00001 0.00000 -0.00037 -0.00037 -0.02342 D7 -0.00163 0.00000 0.00000 0.00168 0.00168 0.00005 D8 -2.97481 -0.00001 0.00000 0.00169 0.00169 -2.97311 D9 2.97144 0.00001 0.00000 0.00177 0.00177 2.97321 D10 -0.00173 0.00001 0.00000 0.00178 0.00178 0.00005 D11 -1.03028 -0.00002 0.00000 -0.00567 -0.00567 -1.03595 D12 -2.97413 -0.00003 0.00000 -0.00483 -0.00483 -2.97896 D13 1.20048 0.00000 0.00000 -0.00484 -0.00484 1.19564 D14 1.07676 0.00001 0.00000 -0.00493 -0.00493 1.07183 D15 -0.86709 0.00000 0.00000 -0.00409 -0.00409 -0.87118 D16 -2.97567 0.00002 0.00000 -0.00410 -0.00410 -2.97977 D17 3.13698 -0.00004 0.00000 -0.00582 -0.00582 3.13115 D18 1.19313 -0.00005 0.00000 -0.00498 -0.00498 1.18815 D19 -0.91545 -0.00002 0.00000 -0.00499 -0.00499 -0.92045 D20 0.57966 -0.00002 0.00000 -0.00578 -0.00578 0.57389 D21 -1.52604 -0.00003 0.00000 -0.00664 -0.00664 -1.53268 D22 2.74363 -0.00002 0.00000 -0.00628 -0.00628 2.73735 D23 -1.14675 -0.00003 0.00000 -0.00503 -0.00503 -1.15177 D24 3.03073 -0.00004 0.00000 -0.00589 -0.00589 3.02484 D25 1.01722 -0.00003 0.00000 -0.00553 -0.00553 1.01169 D26 -2.95180 0.00000 0.00000 -0.00486 -0.00486 -2.95667 D27 1.22568 0.00000 0.00000 -0.00573 -0.00573 1.21995 D28 -0.78784 0.00001 0.00000 -0.00536 -0.00536 -0.79320 D29 -1.19641 0.00000 0.00000 -0.00008 -0.00007 -1.19649 D30 0.59824 -0.00003 0.00000 0.00131 0.00131 0.59955 D31 -2.94895 -0.00001 0.00000 -0.00015 -0.00015 -2.94911 D32 1.77612 0.00000 0.00000 -0.00011 -0.00011 1.77601 D33 -2.71242 -0.00003 0.00000 0.00128 0.00128 -2.71114 D34 0.02358 -0.00001 0.00000 -0.00019 -0.00019 0.02339 D35 1.04168 0.00003 0.00000 -0.00527 -0.00527 1.03642 D36 2.98430 0.00003 0.00000 -0.00493 -0.00493 2.97936 D37 -1.18965 -0.00001 0.00000 -0.00565 -0.00565 -1.19530 D38 -1.06654 0.00001 0.00000 -0.00486 -0.00486 -1.07140 D39 0.87607 0.00002 0.00000 -0.00453 -0.00453 0.87155 D40 2.98531 -0.00002 0.00000 -0.00524 -0.00524 2.98007 D41 -3.12542 0.00000 0.00000 -0.00530 -0.00530 -3.13072 D42 -1.18281 0.00001 0.00000 -0.00497 -0.00497 -1.18778 D43 0.92643 -0.00003 0.00000 -0.00568 -0.00568 0.92075 D44 -0.56701 0.00000 0.00000 -0.00667 -0.00667 -0.57368 D45 1.54028 -0.00001 0.00000 -0.00741 -0.00741 1.53287 D46 -2.73011 -0.00001 0.00000 -0.00706 -0.00706 -2.73717 D47 1.15707 0.00001 0.00000 -0.00524 -0.00524 1.15183 D48 -3.01882 0.00000 0.00000 -0.00598 -0.00598 -3.02480 D49 -1.00603 0.00000 0.00000 -0.00562 -0.00562 -1.01165 D50 2.96195 -0.00002 0.00000 -0.00518 -0.00518 2.95677 D51 -1.21394 -0.00002 0.00000 -0.00592 -0.00592 -1.21986 D52 0.79885 -0.00002 0.00000 -0.00556 -0.00556 0.79329 D53 -0.00669 0.00002 0.00000 0.00644 0.00644 -0.00026 D54 -1.85858 0.00005 0.00000 0.00528 0.00528 -1.85330 D55 1.78618 0.00002 0.00000 0.00577 0.00577 1.79196 D56 1.84925 -0.00002 0.00000 0.00373 0.00373 1.85298 D57 -0.00263 0.00001 0.00000 0.00257 0.00257 -0.00006 D58 -2.64106 -0.00002 0.00000 0.00307 0.00307 -2.63799 D59 -1.79749 0.00001 0.00000 0.00518 0.00518 -1.79231 D60 2.63381 0.00004 0.00000 0.00402 0.00402 2.63783 D61 -0.00461 0.00001 0.00000 0.00452 0.00452 -0.00010 D62 1.94451 -0.00002 0.00000 -0.00510 -0.00510 1.93941 D63 -1.19903 -0.00003 0.00000 -0.00604 -0.00605 -1.20508 D64 -0.00643 -0.00001 0.00000 -0.00340 -0.00340 -0.00982 D65 3.13322 -0.00001 0.00000 -0.00435 -0.00434 3.12888 D66 -2.67649 -0.00005 0.00000 -0.00493 -0.00492 -2.68142 D67 0.46315 -0.00005 0.00000 -0.00587 -0.00587 0.45728 D68 -1.93720 0.00002 0.00000 -0.00204 -0.00203 -1.93923 D69 1.20706 0.00001 0.00000 -0.00170 -0.00169 1.20537 D70 0.01087 0.00000 0.00000 -0.00094 -0.00095 0.00993 D71 -3.12805 -0.00001 0.00000 -0.00061 -0.00061 -3.12866 D72 2.68262 0.00005 0.00000 -0.00101 -0.00101 2.68161 D73 -0.45630 0.00004 0.00000 -0.00067 -0.00067 -0.45698 D74 -0.00842 0.00001 0.00000 0.00829 0.00829 -0.00012 D75 2.07884 0.00001 0.00000 0.00937 0.00937 2.08822 D76 -2.17446 0.00001 0.00000 0.00881 0.00881 -2.16565 D77 -2.09790 0.00002 0.00000 0.00944 0.00944 -2.08846 D78 -0.01064 0.00003 0.00000 0.01053 0.01053 -0.00012 D79 2.01924 0.00002 0.00000 0.00996 0.00996 2.02920 D80 2.15669 0.00002 0.00000 0.00875 0.00875 2.16544 D81 -2.03923 0.00003 0.00000 0.00984 0.00983 -2.02940 D82 -0.00935 0.00002 0.00000 0.00927 0.00927 -0.00008 D83 0.01323 0.00001 0.00000 0.00280 0.00280 0.01603 D84 -3.12682 0.00001 0.00000 0.00355 0.00355 -3.12328 D85 -0.01487 0.00000 0.00000 -0.00120 -0.00120 -0.01607 D86 3.12461 0.00001 0.00000 -0.00146 -0.00146 3.12315 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.018356 0.001800 NO RMS Displacement 0.005082 0.001200 NO Predicted change in Energy=-4.004149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479500 2.013269 0.506188 2 6 0 0.755482 1.347175 -0.687327 3 6 0 0.337723 1.250886 1.667923 4 6 0 0.480363 -0.132553 1.567503 5 6 0 -1.209135 0.426877 -0.749027 6 6 0 -1.352388 -0.342583 0.423919 7 6 0 1.452926 -0.705649 0.595362 8 6 0 1.607454 0.125192 -0.670555 9 6 0 -1.001099 -0.527143 -1.872120 10 6 0 -1.232773 -1.771055 0.024109 11 8 0 -1.008482 -1.842663 -1.365703 12 8 0 -1.287799 -2.837735 0.614757 13 8 0 -0.836680 -0.416294 -3.076437 14 1 0 0.221041 3.081944 0.507117 15 1 0 0.696731 1.878994 -1.650998 16 1 0 -0.033717 1.712286 2.594215 17 1 0 0.201194 -0.786086 2.410074 18 1 0 -1.654759 1.407562 -0.931802 19 1 0 -1.928334 -0.062484 1.309099 20 1 0 2.448594 -0.772547 1.117305 21 1 0 1.163994 -1.759325 0.331374 22 1 0 2.678125 0.461825 -0.763237 23 1 0 1.396763 -0.508272 -1.574848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 1.396766 2.393950 0.000000 4 C 2.393939 2.711004 1.394394 0.000000 5 C 2.635089 2.170363 2.985533 2.921245 0.000000 6 C 2.985401 2.921175 2.634988 2.170454 1.410103 7 C 2.889296 2.519088 2.494413 1.489757 3.190074 8 C 2.494362 1.489759 2.889270 2.519061 2.833787 9 C 3.781827 2.828847 4.181594 3.765824 1.488211 10 C 4.181554 3.765987 3.781627 2.828707 2.330065 11 O 4.537211 3.707672 4.537091 3.707402 2.360374 12 O 5.164046 4.835689 4.524190 3.369292 3.538896 13 O 4.524413 3.369369 5.164074 4.835420 2.503298 14 H 1.099485 2.172959 2.171142 3.394799 3.266907 15 H 2.172250 1.102245 3.396857 3.801563 2.560179 16 H 2.171138 3.394798 1.099488 2.172981 3.769768 17 H 3.396856 3.801569 2.172253 1.102255 3.666091 18 H 2.643815 2.423360 3.279191 3.630044 1.092579 19 H 3.278885 3.629838 2.643617 2.423531 2.234413 20 H 3.465771 3.258304 2.975439 2.118066 4.277943 21 H 3.838171 3.294688 3.395653 2.154473 3.402718 22 H 2.975293 2.118056 3.465636 3.258188 3.887444 23 H 3.395623 2.154441 3.838198 3.294741 2.889151 6 7 8 9 10 6 C 0.000000 7 C 2.833901 0.000000 8 C 3.190196 1.522078 0.000000 9 C 2.330077 3.484619 2.945140 0.000000 10 C 1.488183 2.945234 3.484996 2.279621 0.000000 11 O 2.360351 3.346208 3.346462 1.409648 1.409614 12 O 2.503273 3.472425 4.337447 3.406698 1.220532 13 O 3.538909 4.336835 3.472070 1.220533 3.406707 14 H 3.769614 3.983867 3.471518 4.492205 5.089054 15 H 3.666001 3.506900 2.206016 2.953136 4.455538 16 H 3.266736 3.471589 3.983846 5.089107 4.491864 17 H 2.560297 2.206010 3.506889 4.455305 2.952838 18 H 2.234371 4.056550 3.514933 2.248233 3.345959 19 H 1.092572 3.515111 4.056606 3.346016 2.248159 20 H 3.887559 1.126168 2.170228 4.571352 3.967941 21 H 2.889273 1.124012 2.179890 3.325851 2.416411 22 H 4.278019 2.170231 1.126165 3.967917 4.571738 23 H 3.402991 2.179891 1.124016 2.416292 3.326521 11 12 13 14 15 11 O 0.000000 12 O 2.233922 0.000000 13 O 2.233978 4.437544 0.000000 14 H 5.410263 6.109892 5.118428 0.000000 15 H 4.103642 5.596385 3.106698 2.516114 0.000000 16 H 5.410063 5.117975 6.109983 2.509351 4.310821 17 H 4.103189 3.106368 5.596046 4.310835 4.882675 18 H 3.342141 4.533106 2.931751 2.897010 2.503796 19 H 3.342115 2.931623 4.533190 3.892354 4.407093 20 H 4.388833 4.298626 5.339234 4.493486 4.214640 21 H 2.758018 2.693429 4.173680 4.935376 4.169591 22 H 4.389158 5.339898 4.298354 3.809998 2.592761 23 H 2.758541 4.174642 2.692861 4.313531 2.488952 16 17 18 19 20 16 H 0.000000 17 H 2.516139 0.000000 18 H 3.892740 4.407356 0.000000 19 H 2.896706 2.504124 2.693977 0.000000 20 H 3.810186 2.592729 5.078308 4.438296 0.000000 21 H 4.313588 2.489010 4.423816 3.660288 1.800449 22 H 4.493353 4.214543 4.438098 5.078281 2.261149 23 H 4.935406 4.169672 3.660016 4.424042 2.902391 21 22 23 21 H 0.000000 22 H 2.902460 0.000000 23 H 2.291941 1.800469 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306715 0.697969 -0.663761 2 6 0 -1.370885 1.355427 0.133921 3 6 0 -2.306497 -0.698798 -0.663440 4 6 0 -1.370488 -1.355577 0.134597 5 6 0 0.292035 0.704987 -1.099813 6 6 0 0.292115 -0.705116 -1.099714 7 6 0 -0.965772 -0.760743 1.439109 8 6 0 -0.966089 0.761335 1.438749 9 6 0 1.425048 1.139867 -0.238458 10 6 0 1.425204 -1.139754 -0.238385 11 8 0 2.077348 0.000096 0.273924 12 8 0 1.886177 -2.218667 0.097996 13 8 0 1.885771 2.218878 0.097952 14 1 0 -2.915182 1.254004 -1.391402 15 1 0 -1.212218 2.441257 0.030278 16 1 0 -2.914758 -1.255347 -1.390863 17 1 0 -1.211481 -2.441417 0.031472 18 1 0 -0.066152 1.346810 -1.908203 19 1 0 -0.066052 -1.347167 -1.907921 20 1 0 -1.692679 -1.130243 2.215851 21 1 0 0.045075 -1.145392 1.745111 22 1 0 -1.693237 1.130906 2.215229 23 1 0 0.044578 1.146549 1.744652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200820 0.8808288 0.6753992 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5578862162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002011 -0.000075 0.002174 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198424554E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9989 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 0.000005696 -0.000010070 -0.000010551 2 6 -0.000004193 0.000005351 0.000017799 3 6 0.000013847 -0.000022033 -0.000011830 4 6 -0.000014999 0.000017724 0.000008175 5 6 -0.000003762 -0.000001351 -0.000007733 6 6 -0.000000161 -0.000011193 0.000001474 7 6 0.000002956 0.000013042 0.000001205 8 6 0.000001028 -0.000000394 -0.000000892 9 6 0.000002387 0.000000669 0.000010775 10 6 -0.000003195 -0.000005137 0.000005127 11 8 0.000006919 0.000018755 -0.000020680 12 8 0.000002187 -0.000009443 0.000010609 13 8 -0.000002263 -0.000002271 0.000001766 14 1 -0.000002113 -0.000000157 -0.000000520 15 1 -0.000002713 0.000004805 0.000000588 16 1 0.000001058 -0.000003603 -0.000000831 17 1 -0.000003928 0.000006419 -0.000001607 18 1 -0.000000927 0.000000057 -0.000001110 19 1 -0.000000882 0.000008487 0.000002047 20 1 0.000001157 -0.000002438 -0.000000537 21 1 -0.000003407 -0.000001255 -0.000001506 22 1 0.000002530 -0.000002954 -0.000002514 23 1 0.000002778 -0.000003009 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022033 RMS 0.000007518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027169 RMS 0.000004275 Search for a saddle point. Step number 51 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 9 10 11 13 19 21 23 24 25 27 28 30 31 32 33 34 36 37 38 40 41 42 43 44 45 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06455 0.00158 0.00398 0.00802 0.00864 Eigenvalues --- 0.00979 0.01159 0.01419 0.01601 0.01945 Eigenvalues --- 0.02401 0.02610 0.02738 0.02899 0.03281 Eigenvalues --- 0.03563 0.03609 0.03690 0.03754 0.03943 Eigenvalues --- 0.04026 0.04277 0.04332 0.04612 0.05379 Eigenvalues --- 0.06540 0.06598 0.06749 0.07018 0.07764 Eigenvalues --- 0.08642 0.09756 0.09894 0.10479 0.11881 Eigenvalues --- 0.12552 0.13304 0.15270 0.15727 0.21594 Eigenvalues --- 0.27665 0.28536 0.29198 0.29988 0.31641 Eigenvalues --- 0.32647 0.33087 0.33197 0.33314 0.33889 Eigenvalues --- 0.34559 0.34731 0.35350 0.35617 0.36928 Eigenvalues --- 0.38746 0.40224 0.48586 0.52222 0.56552 Eigenvalues --- 0.72967 1.20670 1.21755 Eigenvectors required to have negative eigenvalues: R9 R4 R7 D58 R1 1 0.58307 0.58291 -0.13666 -0.13122 -0.12764 R2 D60 R12 D30 D5 1 0.12529 0.12317 -0.11975 -0.11423 0.11253 RFO step: Lambda0=2.880389122D-10 Lambda=-2.15209291D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023125 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 -0.00002 0.00000 -0.00002 -0.00002 2.63499 R2 2.63951 0.00000 0.00000 -0.00002 -0.00002 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10139 0.00000 0.00000 0.00004 0.00004 4.10143 R5 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R6 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R7 2.63502 -0.00003 0.00000 -0.00004 -0.00004 2.63498 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 4.10156 0.00000 0.00000 -0.00009 -0.00009 4.10147 R10 2.81523 0.00000 0.00000 0.00001 0.00001 2.81525 R11 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08294 R12 2.66471 0.00000 0.00000 0.00002 0.00002 2.66473 R13 2.81231 -0.00001 0.00000 -0.00004 -0.00004 2.81227 R14 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R15 2.81226 0.00001 0.00000 0.00002 0.00002 2.81228 R16 2.06466 0.00000 0.00000 0.00001 0.00001 2.06468 R17 2.87631 0.00000 0.00000 0.00001 0.00001 2.87633 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.12408 0.00000 0.00000 0.00001 0.00001 2.12408 R20 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R21 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.66385 -0.00001 0.00000 -0.00005 -0.00005 2.66380 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66378 0.00002 0.00000 0.00006 0.00006 2.66385 R25 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06151 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 1.61854 0.00000 0.00000 -0.00002 -0.00002 1.61852 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08908 A6 2.10284 0.00000 0.00000 -0.00007 -0.00007 2.10278 A7 1.74181 0.00000 0.00000 0.00002 0.00002 1.74183 A8 1.70266 0.00000 0.00000 0.00000 0.00000 1.70266 A9 2.02204 0.00000 0.00000 0.00006 0.00006 2.02211 A10 2.06150 0.00001 0.00000 0.00004 0.00004 2.06154 A11 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A12 2.10782 -0.00001 0.00000 -0.00005 -0.00005 2.10777 A13 1.61839 0.00000 0.00000 0.00015 0.00015 1.61854 A14 2.08914 -0.00001 0.00000 -0.00009 -0.00009 2.08905 A15 2.10283 0.00000 0.00000 -0.00004 -0.00004 2.10279 A16 1.74184 0.00000 0.00000 -0.00005 -0.00005 1.74180 A17 1.70270 0.00000 0.00000 -0.00007 -0.00007 1.70263 A18 2.02203 0.00000 0.00000 0.00012 0.00012 2.02214 A19 1.87517 0.00000 0.00000 -0.00002 -0.00002 1.87515 A20 1.73832 0.00000 0.00000 -0.00018 -0.00018 1.73814 A21 1.56415 0.00000 0.00000 0.00013 0.00013 1.56428 A22 1.86725 0.00000 0.00000 0.00001 0.00001 1.86727 A23 2.19877 0.00000 0.00000 0.00001 0.00001 2.19879 A24 2.10153 0.00000 0.00000 -0.00001 -0.00001 2.10153 A25 1.87516 0.00000 0.00000 0.00003 0.00003 1.87519 A26 1.73814 0.00000 0.00000 0.00009 0.00009 1.73823 A27 1.56424 0.00000 0.00000 -0.00004 -0.00004 1.56420 A28 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A29 2.19886 -0.00001 0.00000 -0.00011 -0.00011 2.19875 A30 2.10147 0.00000 0.00000 0.00009 0.00009 2.10155 A31 1.98124 0.00000 0.00000 0.00002 0.00002 1.98126 A32 1.87297 0.00000 0.00000 0.00001 0.00001 1.87299 A33 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A34 1.90512 0.00000 0.00000 0.00001 0.00001 1.90513 A35 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92031 A36 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A37 1.98127 -0.00001 0.00000 -0.00002 -0.00002 1.98125 A38 1.87296 0.00000 0.00000 0.00005 0.00005 1.87301 A39 1.92412 0.00000 0.00000 0.00004 0.00004 1.92416 A40 1.90513 0.00000 0.00000 0.00000 0.00000 1.90513 A41 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92030 A42 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A43 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A44 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A45 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 1.90332 -0.00001 0.00000 -0.00004 -0.00004 1.90329 A47 2.35357 0.00000 0.00000 -0.00001 -0.00001 2.35356 A48 2.02629 0.00001 0.00000 0.00005 0.00005 2.02633 A49 1.88350 0.00000 0.00000 0.00002 0.00002 1.88351 D1 1.19641 0.00000 0.00000 0.00000 0.00000 1.19641 D2 -0.59966 0.00000 0.00000 -0.00001 -0.00001 -0.59968 D3 2.94909 0.00000 0.00000 -0.00003 -0.00003 2.94906 D4 -1.77609 0.00000 0.00000 0.00006 0.00006 -1.77603 D5 2.71101 0.00000 0.00000 0.00005 0.00005 2.71106 D6 -0.02342 0.00000 0.00000 0.00004 0.00004 -0.02338 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -2.97311 0.00000 0.00000 0.00004 0.00004 -2.97307 D9 2.97321 0.00000 0.00000 -0.00007 -0.00007 2.97314 D10 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 D11 -1.03595 0.00000 0.00000 -0.00031 -0.00031 -1.03626 D12 -2.97896 0.00000 0.00000 -0.00025 -0.00025 -2.97920 D13 1.19564 0.00000 0.00000 -0.00025 -0.00025 1.19539 D14 1.07183 0.00000 0.00000 -0.00031 -0.00031 1.07152 D15 -0.87118 0.00000 0.00000 -0.00025 -0.00025 -0.87143 D16 -2.97977 0.00000 0.00000 -0.00025 -0.00025 -2.98002 D17 3.13115 0.00000 0.00000 -0.00024 -0.00024 3.13092 D18 1.18815 0.00000 0.00000 -0.00018 -0.00018 1.18797 D19 -0.92045 0.00000 0.00000 -0.00018 -0.00018 -0.92062 D20 0.57389 0.00000 0.00000 -0.00011 -0.00011 0.57378 D21 -1.53268 0.00000 0.00000 -0.00013 -0.00013 -1.53281 D22 2.73735 0.00000 0.00000 -0.00013 -0.00013 2.73722 D23 -1.15177 0.00000 0.00000 -0.00009 -0.00009 -1.15187 D24 3.02484 0.00000 0.00000 -0.00011 -0.00011 3.02473 D25 1.01169 0.00000 0.00000 -0.00012 -0.00012 1.01158 D26 -2.95667 0.00000 0.00000 -0.00012 -0.00012 -2.95679 D27 1.21995 0.00000 0.00000 -0.00014 -0.00014 1.21981 D28 -0.79320 0.00000 0.00000 -0.00014 -0.00014 -0.79334 D29 -1.19649 0.00000 0.00000 0.00009 0.00009 -1.19640 D30 0.59955 0.00000 0.00000 0.00010 0.00010 0.59965 D31 -2.94911 0.00000 0.00000 0.00008 0.00008 -2.94903 D32 1.77601 0.00000 0.00000 0.00005 0.00005 1.77606 D33 -2.71114 0.00000 0.00000 0.00007 0.00007 -2.71107 D34 0.02339 0.00000 0.00000 0.00004 0.00004 0.02344 D35 1.03642 -0.00001 0.00000 -0.00039 -0.00039 1.03602 D36 2.97936 -0.00001 0.00000 -0.00035 -0.00035 2.97901 D37 -1.19530 0.00000 0.00000 -0.00026 -0.00026 -1.19556 D38 -1.07140 0.00000 0.00000 -0.00032 -0.00032 -1.07173 D39 0.87155 0.00000 0.00000 -0.00028 -0.00028 0.87126 D40 2.98007 0.00000 0.00000 -0.00020 -0.00020 2.97987 D41 -3.13072 -0.00001 0.00000 -0.00042 -0.00042 -3.13114 D42 -1.18778 0.00000 0.00000 -0.00038 -0.00038 -1.18815 D43 0.92075 0.00000 0.00000 -0.00029 -0.00029 0.92046 D44 -0.57368 0.00000 0.00000 -0.00021 -0.00021 -0.57389 D45 1.53287 0.00000 0.00000 -0.00018 -0.00018 1.53269 D46 -2.73717 0.00000 0.00000 -0.00018 -0.00018 -2.73735 D47 1.15183 0.00000 0.00000 -0.00008 -0.00008 1.15175 D48 -3.02480 0.00000 0.00000 -0.00005 -0.00005 -3.02486 D49 -1.01165 0.00000 0.00000 -0.00006 -0.00006 -1.01171 D50 2.95677 0.00000 0.00000 -0.00015 -0.00015 2.95662 D51 -1.21986 0.00000 0.00000 -0.00012 -0.00012 -1.21998 D52 0.79329 0.00000 0.00000 -0.00013 -0.00013 0.79316 D53 -0.00026 0.00000 0.00000 0.00039 0.00039 0.00013 D54 -1.85330 0.00000 0.00000 0.00028 0.00028 -1.85302 D55 1.79196 0.00000 0.00000 0.00030 0.00030 1.79225 D56 1.85298 0.00000 0.00000 0.00018 0.00018 1.85316 D57 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D58 -2.63799 0.00000 0.00000 0.00009 0.00009 -2.63790 D59 -1.79231 0.00000 0.00000 0.00022 0.00022 -1.79209 D60 2.63783 0.00000 0.00000 0.00011 0.00011 2.63795 D61 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D62 1.93941 0.00000 0.00000 -0.00019 -0.00019 1.93922 D63 -1.20508 0.00000 0.00000 -0.00022 -0.00022 -1.20529 D64 -0.00982 0.00000 0.00000 -0.00010 -0.00010 -0.00992 D65 3.12888 0.00000 0.00000 -0.00013 -0.00013 3.12875 D66 -2.68142 0.00000 0.00000 -0.00014 -0.00014 -2.68156 D67 0.45728 0.00000 0.00000 -0.00017 -0.00017 0.45711 D68 -1.93923 0.00000 0.00000 -0.00009 -0.00009 -1.93932 D69 1.20537 0.00000 0.00000 -0.00015 -0.00015 1.20522 D70 0.00993 0.00000 0.00000 -0.00003 -0.00003 0.00990 D71 -3.12866 0.00000 0.00000 -0.00009 -0.00009 -3.12875 D72 2.68161 0.00000 0.00000 -0.00011 -0.00011 2.68150 D73 -0.45698 0.00000 0.00000 -0.00017 -0.00017 -0.45715 D74 -0.00012 0.00000 0.00000 0.00021 0.00021 0.00009 D75 2.08822 0.00000 0.00000 0.00026 0.00026 2.08848 D76 -2.16565 0.00000 0.00000 0.00020 0.00020 -2.16545 D77 -2.08846 0.00000 0.00000 0.00018 0.00018 -2.08828 D78 -0.00012 0.00000 0.00000 0.00023 0.00023 0.00011 D79 2.02920 0.00000 0.00000 0.00017 0.00017 2.02937 D80 2.16544 0.00000 0.00000 0.00020 0.00020 2.16564 D81 -2.02940 0.00000 0.00000 0.00025 0.00025 -2.02916 D82 -0.00008 0.00000 0.00000 0.00018 0.00018 0.00010 D83 0.01603 0.00000 0.00000 0.00008 0.00008 0.01611 D84 -3.12328 0.00000 0.00000 0.00010 0.00010 -3.12317 D85 -0.01607 0.00000 0.00000 -0.00003 -0.00003 -0.01611 D86 3.12315 0.00000 0.00000 0.00001 0.00001 3.12316 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.061637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0995 -DE/DX = 0.0 ! ! R9 R(4,6) 2.1705 -DE/DX = 0.0 ! ! R10 R(4,7) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1023 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4101 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4882 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0926 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4882 -DE/DX = 0.0 ! ! R16 R(6,19) 1.0926 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5221 -DE/DX = 0.0 ! ! R18 R(7,20) 1.1262 -DE/DX = 0.0 ! ! R19 R(7,21) 1.124 -DE/DX = 0.0 ! ! R20 R(8,22) 1.1262 -DE/DX = 0.0 ! ! R21 R(8,23) 1.124 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4096 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2205 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R25 R(10,12) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1165 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.7677 -DE/DX = 0.0 ! ! A3 A(3,1,14) 120.3952 -DE/DX = 0.0 ! ! A4 A(1,2,5) 92.7358 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6952 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.4841 -DE/DX = 0.0 ! ! A7 A(5,2,8) 99.7983 -DE/DX = 0.0 ! ! A8 A(5,2,15) 97.5554 -DE/DX = 0.0 ! ! A9 A(8,2,15) 115.8546 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.1155 -DE/DX = 0.0 ! ! A11 A(1,3,16) 120.3945 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.7694 -DE/DX = 0.0 ! ! A13 A(3,4,6) 92.7268 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.6991 -DE/DX = 0.0 ! ! A15 A(3,4,17) 120.4834 -DE/DX = 0.0 ! ! A16 A(6,4,7) 99.8002 -DE/DX = 0.0 ! ! A17 A(6,4,17) 97.5573 -DE/DX = 0.0 ! ! A18 A(7,4,17) 115.8535 -DE/DX = 0.0 ! ! A19 A(2,5,6) 107.4393 -DE/DX = 0.0 ! ! A20 A(2,5,9) 99.5984 -DE/DX = 0.0 ! ! A21 A(2,5,18) 89.6191 -DE/DX = 0.0 ! ! A22 A(6,5,9) 106.9857 -DE/DX = 0.0 ! ! A23 A(6,5,18) 125.9805 -DE/DX = 0.0 ! ! A24 A(9,5,18) 120.409 -DE/DX = 0.0 ! ! A25 A(4,6,5) 107.4387 -DE/DX = 0.0 ! ! A26 A(4,6,10) 99.5882 -DE/DX = 0.0 ! ! A27 A(4,6,19) 89.6245 -DE/DX = 0.0 ! ! A28 A(5,6,10) 106.9864 -DE/DX = 0.0 ! ! A29 A(5,6,19) 125.9855 -DE/DX = 0.0 ! ! A30 A(10,6,19) 120.4051 -DE/DX = 0.0 ! ! A31 A(4,7,8) 113.5169 -DE/DX = 0.0 ! ! A32 A(4,7,20) 107.3135 -DE/DX = 0.0 ! ! A33 A(4,7,21) 110.2468 -DE/DX = 0.0 ! ! A34 A(8,7,20) 109.1555 -DE/DX = 0.0 ! ! A35 A(8,7,21) 110.027 -DE/DX = 0.0 ! ! A36 A(20,7,21) 106.286 -DE/DX = 0.0 ! ! A37 A(2,8,7) 113.5187 -DE/DX = 0.0 ! ! A38 A(2,8,22) 107.3128 -DE/DX = 0.0 ! ! A39 A(2,8,23) 110.244 -DE/DX = 0.0 ! ! A40 A(7,8,22) 109.1558 -DE/DX = 0.0 ! ! A41 A(7,8,23) 110.0268 -DE/DX = 0.0 ! ! A42 A(22,8,23) 106.2877 -DE/DX = 0.0 ! ! A43 A(5,9,11) 109.0505 -DE/DX = 0.0 ! ! A44 A(5,9,13) 134.8493 -DE/DX = 0.0 ! ! A45 A(11,9,13) 116.1 -DE/DX = 0.0 ! ! A46 A(6,10,11) 109.0524 -DE/DX = 0.0 ! ! A47 A(6,10,12) 134.8495 -DE/DX = 0.0 ! ! A48 A(11,10,12) 116.0978 -DE/DX = 0.0 ! ! A49 A(9,11,10) 107.9164 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 68.5495 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -34.3583 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) 168.9705 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -101.7627 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) 155.3295 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -1.3417 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,3,16) -170.3468 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 170.3524 -DE/DX = 0.0 ! ! D10 D(14,1,3,16) 0.0029 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -59.3554 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) -170.6816 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 68.505 -DE/DX = 0.0 ! ! D14 D(8,2,5,6) 61.4114 -DE/DX = 0.0 ! ! D15 D(8,2,5,9) -49.9148 -DE/DX = 0.0 ! ! D16 D(8,2,5,18) -170.7282 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 179.4019 -DE/DX = 0.0 ! ! D18 D(15,2,5,9) 68.0757 -DE/DX = 0.0 ! ! D19 D(15,2,5,18) -52.7376 -DE/DX = 0.0 ! ! D20 D(1,2,8,7) 32.8812 -DE/DX = 0.0 ! ! D21 D(1,2,8,22) -87.8162 -DE/DX = 0.0 ! ! D22 D(1,2,8,23) 156.8387 -DE/DX = 0.0 ! ! D23 D(5,2,8,7) -65.9918 -DE/DX = 0.0 ! ! D24 D(5,2,8,22) 173.3107 -DE/DX = 0.0 ! ! D25 D(5,2,8,23) 57.9656 -DE/DX = 0.0 ! ! D26 D(15,2,8,7) -169.4045 -DE/DX = 0.0 ! ! D27 D(15,2,8,22) 69.8981 -DE/DX = 0.0 ! ! D28 D(15,2,8,23) -45.447 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) -68.5538 -DE/DX = 0.0 ! ! D30 D(1,3,4,7) 34.3516 -DE/DX = 0.0 ! ! D31 D(1,3,4,17) -168.9714 -DE/DX = 0.0 ! ! D32 D(16,3,4,6) 101.758 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) -155.3367 -DE/DX = 0.0 ! ! D34 D(16,3,4,17) 1.3403 -DE/DX = 0.0 ! ! D35 D(3,4,6,5) 59.3822 -DE/DX = 0.0 ! ! D36 D(3,4,6,10) 170.7049 -DE/DX = 0.0 ! ! D37 D(3,4,6,19) -68.4856 -DE/DX = 0.0 ! ! D38 D(7,4,6,5) -61.3868 -DE/DX = 0.0 ! ! D39 D(7,4,6,10) 49.9359 -DE/DX = 0.0 ! ! D40 D(7,4,6,19) 170.7453 -DE/DX = 0.0 ! ! D41 D(17,4,6,5) -179.3772 -DE/DX = 0.0 ! ! D42 D(17,4,6,10) -68.0545 -DE/DX = 0.0 ! ! D43 D(17,4,6,19) 52.755 -DE/DX = 0.0 ! ! D44 D(3,4,7,8) -32.8695 -DE/DX = 0.0 ! ! D45 D(3,4,7,20) 87.827 -DE/DX = 0.0 ! ! D46 D(3,4,7,21) -156.828 -DE/DX = 0.0 ! ! D47 D(6,4,7,8) 65.9951 -DE/DX = 0.0 ! ! D48 D(6,4,7,20) -173.3084 -DE/DX = 0.0 ! ! D49 D(6,4,7,21) -57.9634 -DE/DX = 0.0 ! ! D50 D(17,4,7,8) 169.4106 -DE/DX = 0.0 ! ! D51 D(17,4,7,20) -69.8929 -DE/DX = 0.0 ! ! D52 D(17,4,7,21) 45.4521 -DE/DX = 0.0 ! ! D53 D(2,5,6,4) -0.0148 -DE/DX = 0.0 ! ! D54 D(2,5,6,10) -106.1861 -DE/DX = 0.0 ! ! D55 D(2,5,6,19) 102.6715 -DE/DX = 0.0 ! ! D56 D(9,5,6,4) 106.1679 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) -0.0034 -DE/DX = 0.0 ! ! D58 D(9,5,6,19) -151.1458 -DE/DX = 0.0 ! ! D59 D(18,5,6,4) -102.6919 -DE/DX = 0.0 ! ! D60 D(18,5,6,10) 151.1368 -DE/DX = 0.0 ! ! D61 D(18,5,6,19) -0.0056 -DE/DX = 0.0 ! ! D62 D(2,5,9,11) 111.1199 -DE/DX = 0.0 ! ! D63 D(2,5,9,13) -69.0457 -DE/DX = 0.0 ! ! D64 D(6,5,9,11) -0.5629 -DE/DX = 0.0 ! ! D65 D(6,5,9,13) 179.2714 -DE/DX = 0.0 ! ! D66 D(18,5,9,11) -153.634 -DE/DX = 0.0 ! ! D67 D(18,5,9,13) 26.2003 -DE/DX = 0.0 ! ! D68 D(4,6,10,11) -111.1097 -DE/DX = 0.0 ! ! D69 D(4,6,10,12) 69.0626 -DE/DX = 0.0 ! ! D70 D(5,6,10,11) 0.5687 -DE/DX = 0.0 ! ! D71 D(5,6,10,12) -179.259 -DE/DX = 0.0 ! ! D72 D(19,6,10,11) 153.6449 -DE/DX = 0.0 ! ! D73 D(19,6,10,12) -26.1829 -DE/DX = 0.0 ! ! D74 D(4,7,8,2) -0.0071 -DE/DX = 0.0 ! ! D75 D(4,7,8,22) 119.646 -DE/DX = 0.0 ! ! D76 D(4,7,8,23) -124.0825 -DE/DX = 0.0 ! ! D77 D(20,7,8,2) -119.6598 -DE/DX = 0.0 ! ! D78 D(20,7,8,22) -0.0067 -DE/DX = 0.0 ! ! D79 D(20,7,8,23) 116.2648 -DE/DX = 0.0 ! ! D80 D(21,7,8,2) 124.0708 -DE/DX = 0.0 ! ! D81 D(21,7,8,22) -116.2761 -DE/DX = 0.0 ! ! D82 D(21,7,8,23) -0.0046 -DE/DX = 0.0 ! ! D83 D(5,9,11,10) 0.9187 -DE/DX = 0.0 ! ! D84 D(13,9,11,10) -178.9505 -DE/DX = 0.0 ! ! D85 D(6,10,11,9) -0.9208 -DE/DX = 0.0 ! ! D86 D(12,10,11,9) 178.9431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479500 2.013269 0.506188 2 6 0 0.755482 1.347175 -0.687327 3 6 0 0.337723 1.250886 1.667923 4 6 0 0.480363 -0.132553 1.567503 5 6 0 -1.209135 0.426877 -0.749027 6 6 0 -1.352388 -0.342583 0.423919 7 6 0 1.452926 -0.705649 0.595362 8 6 0 1.607454 0.125192 -0.670555 9 6 0 -1.001099 -0.527143 -1.872120 10 6 0 -1.232773 -1.771055 0.024109 11 8 0 -1.008482 -1.842663 -1.365703 12 8 0 -1.287799 -2.837735 0.614757 13 8 0 -0.836680 -0.416294 -3.076437 14 1 0 0.221041 3.081944 0.507117 15 1 0 0.696731 1.878994 -1.650998 16 1 0 -0.033717 1.712286 2.594215 17 1 0 0.201194 -0.786086 2.410074 18 1 0 -1.654759 1.407562 -0.931802 19 1 0 -1.928334 -0.062484 1.309099 20 1 0 2.448594 -0.772547 1.117305 21 1 0 1.163994 -1.759325 0.331374 22 1 0 2.678125 0.461825 -0.763237 23 1 0 1.396763 -0.508272 -1.574848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 1.396766 2.393950 0.000000 4 C 2.393939 2.711004 1.394394 0.000000 5 C 2.635089 2.170363 2.985533 2.921245 0.000000 6 C 2.985401 2.921175 2.634988 2.170454 1.410103 7 C 2.889296 2.519088 2.494413 1.489757 3.190074 8 C 2.494362 1.489759 2.889270 2.519061 2.833787 9 C 3.781827 2.828847 4.181594 3.765824 1.488211 10 C 4.181554 3.765987 3.781627 2.828707 2.330065 11 O 4.537211 3.707672 4.537091 3.707402 2.360374 12 O 5.164046 4.835689 4.524190 3.369292 3.538896 13 O 4.524413 3.369369 5.164074 4.835420 2.503298 14 H 1.099485 2.172959 2.171142 3.394799 3.266907 15 H 2.172250 1.102245 3.396857 3.801563 2.560179 16 H 2.171138 3.394798 1.099488 2.172981 3.769768 17 H 3.396856 3.801569 2.172253 1.102255 3.666091 18 H 2.643815 2.423360 3.279191 3.630044 1.092579 19 H 3.278885 3.629838 2.643617 2.423531 2.234413 20 H 3.465771 3.258304 2.975439 2.118066 4.277943 21 H 3.838171 3.294688 3.395653 2.154473 3.402718 22 H 2.975293 2.118056 3.465636 3.258188 3.887444 23 H 3.395623 2.154441 3.838198 3.294741 2.889151 6 7 8 9 10 6 C 0.000000 7 C 2.833901 0.000000 8 C 3.190196 1.522078 0.000000 9 C 2.330077 3.484619 2.945140 0.000000 10 C 1.488183 2.945234 3.484996 2.279621 0.000000 11 O 2.360351 3.346208 3.346462 1.409648 1.409614 12 O 2.503273 3.472425 4.337447 3.406698 1.220532 13 O 3.538909 4.336835 3.472070 1.220533 3.406707 14 H 3.769614 3.983867 3.471518 4.492205 5.089054 15 H 3.666001 3.506900 2.206016 2.953136 4.455538 16 H 3.266736 3.471589 3.983846 5.089107 4.491864 17 H 2.560297 2.206010 3.506889 4.455305 2.952838 18 H 2.234371 4.056550 3.514933 2.248233 3.345959 19 H 1.092572 3.515111 4.056606 3.346016 2.248159 20 H 3.887559 1.126168 2.170228 4.571352 3.967941 21 H 2.889273 1.124012 2.179890 3.325851 2.416411 22 H 4.278019 2.170231 1.126165 3.967917 4.571738 23 H 3.402991 2.179891 1.124016 2.416292 3.326521 11 12 13 14 15 11 O 0.000000 12 O 2.233922 0.000000 13 O 2.233978 4.437544 0.000000 14 H 5.410263 6.109892 5.118428 0.000000 15 H 4.103642 5.596385 3.106698 2.516114 0.000000 16 H 5.410063 5.117975 6.109983 2.509351 4.310821 17 H 4.103189 3.106368 5.596046 4.310835 4.882675 18 H 3.342141 4.533106 2.931751 2.897010 2.503796 19 H 3.342115 2.931623 4.533190 3.892354 4.407093 20 H 4.388833 4.298626 5.339234 4.493486 4.214640 21 H 2.758018 2.693429 4.173680 4.935376 4.169591 22 H 4.389158 5.339898 4.298354 3.809998 2.592761 23 H 2.758541 4.174642 2.692861 4.313531 2.488952 16 17 18 19 20 16 H 0.000000 17 H 2.516139 0.000000 18 H 3.892740 4.407356 0.000000 19 H 2.896706 2.504124 2.693977 0.000000 20 H 3.810186 2.592729 5.078308 4.438296 0.000000 21 H 4.313588 2.489010 4.423816 3.660288 1.800449 22 H 4.493353 4.214543 4.438098 5.078281 2.261149 23 H 4.935406 4.169672 3.660016 4.424042 2.902391 21 22 23 21 H 0.000000 22 H 2.902460 0.000000 23 H 2.291941 1.800469 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306715 0.697969 -0.663761 2 6 0 -1.370885 1.355427 0.133921 3 6 0 -2.306497 -0.698798 -0.663440 4 6 0 -1.370488 -1.355577 0.134597 5 6 0 0.292035 0.704987 -1.099813 6 6 0 0.292115 -0.705116 -1.099714 7 6 0 -0.965772 -0.760743 1.439109 8 6 0 -0.966089 0.761335 1.438749 9 6 0 1.425048 1.139867 -0.238458 10 6 0 1.425204 -1.139754 -0.238385 11 8 0 2.077348 0.000096 0.273924 12 8 0 1.886177 -2.218667 0.097996 13 8 0 1.885771 2.218878 0.097952 14 1 0 -2.915182 1.254004 -1.391402 15 1 0 -1.212218 2.441257 0.030278 16 1 0 -2.914758 -1.255347 -1.390863 17 1 0 -1.211481 -2.441417 0.031472 18 1 0 -0.066152 1.346810 -1.908203 19 1 0 -0.066052 -1.347167 -1.907921 20 1 0 -1.692679 -1.130243 2.215851 21 1 0 0.045075 -1.145392 1.745111 22 1 0 -1.693237 1.130906 2.215229 23 1 0 0.044578 1.146549 1.744652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200820 0.8808288 0.6753992 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148979 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148956 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080711 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205177 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205195 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151510 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151513 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677300 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677310 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264531 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263265 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263250 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859918 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829379 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897100 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892501 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897105 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892506 Mulliken charges: 1 1 C -0.148979 2 C -0.080715 3 C -0.148956 4 C -0.080711 5 C -0.205177 6 C -0.205195 7 C -0.151510 8 C -0.151513 9 C 0.322700 10 C 0.322690 11 O -0.264531 12 O -0.263265 13 O -0.263250 14 H 0.140076 15 H 0.138109 16 H 0.140082 17 H 0.138113 18 H 0.170621 19 H 0.170621 20 H 0.102900 21 H 0.107499 22 H 0.102895 23 H 0.107494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008902 2 C 0.057395 3 C -0.008874 4 C 0.057402 5 C -0.034557 6 C -0.034573 7 C 0.058888 8 C 0.058877 9 C 0.322700 10 C 0.322690 11 O -0.264531 12 O -0.263265 13 O -0.263250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0003 Z= -1.7785 Tot= 5.5640 N-N= 4.705578862162D+02 E-N=-8.432673211758D+02 KE=-4.715042478561D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C10H10O3|JX1011|03-Dec-201 3|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||[No Title]| |0,1|C,0.4795000258,2.0132694778,0.506187975|C,0.7554819593,1.34717455 16,-0.6873269946|C,0.3377225452,1.2508859735,1.6679225074|C,0.48036255 17,-0.1325534002,1.567502535|C,-1.2091354642,0.426877131,-0.7490269571 |C,-1.352387776,-0.3425827431,0.4239186459|C,1.4529260406,-0.705649309 3,0.5953623163|C,1.6074542389,0.125191603,-0.6705545006|C,-1.001098671 4,-0.5271429696,-1.8721199746|C,-1.232773338,-1.7710547924,0.024108913 8|O,-1.0084820935,-1.842663451,-1.3657028582|O,-1.2877986802,-2.837734 8644,0.6147568205|O,-0.8366803861,-0.4162935711,-3.0764373198|H,0.2210 411385,3.0819443028,0.5071167717|H,0.6967305452,1.8789936491,-1.650997 7685|H,-0.0337168252,1.712285843,2.5942146752|H,0.2011935695,-0.786086 3303,2.4100738009|H,-1.6547587289,1.4075617234,-0.9318018612|H,-1.9283 341988,-0.0624840647,1.3090986737|H,2.4485936747,-0.7725466913,1.11730 5014|H,1.1639939281,-1.7593248871,0.3313735494|H,2.6781249721,0.461825 3261,-0.7632367371|H,1.3967633228,-0.5082721568,-1.5748475269||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=4.719e-009|RMSF=7.518e- 006|Dipole=0.4511534,1.7654192,1.2131606|PG=C01 [X(C10H10O3)]||@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 18:22:32 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4795000258,2.0132694778,0.506187975 C,0,0.7554819593,1.3471745516,-0.6873269946 C,0,0.3377225452,1.2508859735,1.6679225074 C,0,0.4803625517,-0.1325534002,1.567502535 C,0,-1.2091354642,0.426877131,-0.7490269571 C,0,-1.352387776,-0.3425827431,0.4239186459 C,0,1.4529260406,-0.7056493093,0.5953623163 C,0,1.6074542389,0.125191603,-0.6705545006 C,0,-1.0010986714,-0.5271429696,-1.8721199746 C,0,-1.232773338,-1.7710547924,0.0241089138 O,0,-1.0084820935,-1.842663451,-1.3657028582 O,0,-1.2877986802,-2.8377348644,0.6147568205 O,0,-0.8366803861,-0.4162935711,-3.0764373198 H,0,0.2210411385,3.0819443028,0.5071167717 H,0,0.6967305452,1.8789936491,-1.6509977685 H,0,-0.0337168252,1.712285843,2.5942146752 H,0,0.2011935695,-0.7860863303,2.4100738009 H,0,-1.6547587289,1.4075617234,-0.9318018612 H,0,-1.9283341988,-0.0624840647,1.3090986737 H,0,2.4485936747,-0.7725466913,1.117305014 H,0,1.1639939281,-1.7593248871,0.3313735494 H,0,2.6781249721,0.4618253261,-0.7632367371 H,0,1.3967633228,-0.5082721568,-1.5748475269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(4,6) 2.1705 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4101 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4882 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.4882 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5221 calculate D2E/DX2 analytically ! ! R18 R(7,20) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.124 calculate D2E/DX2 analytically ! ! R20 R(8,22) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.124 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1165 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.7677 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 120.3952 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 92.7358 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6952 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 120.4841 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 99.7983 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 97.5554 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 115.8546 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 118.1155 calculate D2E/DX2 analytically ! ! A11 A(1,3,16) 120.3945 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.7694 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 92.7268 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 119.6991 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 120.4834 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 99.8002 calculate D2E/DX2 analytically ! ! A17 A(6,4,17) 97.5573 calculate D2E/DX2 analytically ! ! A18 A(7,4,17) 115.8535 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 107.4393 calculate D2E/DX2 analytically ! ! A20 A(2,5,9) 99.5984 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 89.6191 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 106.9857 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 125.9805 calculate D2E/DX2 analytically ! ! A24 A(9,5,18) 120.409 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 107.4387 calculate D2E/DX2 analytically ! ! A26 A(4,6,10) 99.5882 calculate D2E/DX2 analytically ! ! A27 A(4,6,19) 89.6245 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 106.9864 calculate D2E/DX2 analytically ! ! A29 A(5,6,19) 125.9855 calculate D2E/DX2 analytically ! ! A30 A(10,6,19) 120.4051 calculate D2E/DX2 analytically ! ! A31 A(4,7,8) 113.5169 calculate D2E/DX2 analytically ! ! A32 A(4,7,20) 107.3135 calculate D2E/DX2 analytically ! ! A33 A(4,7,21) 110.2468 calculate D2E/DX2 analytically ! ! A34 A(8,7,20) 109.1555 calculate D2E/DX2 analytically ! ! A35 A(8,7,21) 110.027 calculate D2E/DX2 analytically ! ! A36 A(20,7,21) 106.286 calculate D2E/DX2 analytically ! ! A37 A(2,8,7) 113.5187 calculate D2E/DX2 analytically ! ! A38 A(2,8,22) 107.3128 calculate D2E/DX2 analytically ! ! A39 A(2,8,23) 110.244 calculate D2E/DX2 analytically ! ! A40 A(7,8,22) 109.1558 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 110.0268 calculate D2E/DX2 analytically ! ! A42 A(22,8,23) 106.2877 calculate D2E/DX2 analytically ! ! A43 A(5,9,11) 109.0505 calculate D2E/DX2 analytically ! ! A44 A(5,9,13) 134.8493 calculate D2E/DX2 analytically ! ! A45 A(11,9,13) 116.1 calculate D2E/DX2 analytically ! ! A46 A(6,10,11) 109.0524 calculate D2E/DX2 analytically ! ! A47 A(6,10,12) 134.8495 calculate D2E/DX2 analytically ! ! A48 A(11,10,12) 116.0978 calculate D2E/DX2 analytically ! ! A49 A(9,11,10) 107.9164 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 68.5495 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -34.3583 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,15) 168.9705 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -101.7627 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,8) 155.3295 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) -1.3417 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 0.0027 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,16) -170.3468 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) 170.3524 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,16) 0.0029 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -59.3554 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) -170.6816 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 68.505 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,6) 61.4114 calculate D2E/DX2 analytically ! ! D15 D(8,2,5,9) -49.9148 calculate D2E/DX2 analytically ! ! D16 D(8,2,5,18) -170.7282 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,6) 179.4019 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,9) 68.0757 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,18) -52.7376 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,7) 32.8812 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,22) -87.8162 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,23) 156.8387 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,7) -65.9918 calculate D2E/DX2 analytically ! ! D24 D(5,2,8,22) 173.3107 calculate D2E/DX2 analytically ! ! D25 D(5,2,8,23) 57.9656 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,7) -169.4045 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,22) 69.8981 calculate D2E/DX2 analytically ! ! D28 D(15,2,8,23) -45.447 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,6) -68.5538 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,7) 34.3516 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,17) -168.9714 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,6) 101.758 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,7) -155.3367 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,17) 1.3403 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,5) 59.3822 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,10) 170.7049 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,19) -68.4856 calculate D2E/DX2 analytically ! ! D38 D(7,4,6,5) -61.3868 calculate D2E/DX2 analytically ! ! D39 D(7,4,6,10) 49.9359 calculate D2E/DX2 analytically ! ! D40 D(7,4,6,19) 170.7453 calculate D2E/DX2 analytically ! ! D41 D(17,4,6,5) -179.3772 calculate D2E/DX2 analytically ! ! D42 D(17,4,6,10) -68.0545 calculate D2E/DX2 analytically ! ! D43 D(17,4,6,19) 52.755 calculate D2E/DX2 analytically ! ! D44 D(3,4,7,8) -32.8695 calculate D2E/DX2 analytically ! ! D45 D(3,4,7,20) 87.827 calculate D2E/DX2 analytically ! ! D46 D(3,4,7,21) -156.828 calculate D2E/DX2 analytically ! ! D47 D(6,4,7,8) 65.9951 calculate D2E/DX2 analytically ! ! D48 D(6,4,7,20) -173.3084 calculate D2E/DX2 analytically ! ! D49 D(6,4,7,21) -57.9634 calculate D2E/DX2 analytically ! ! D50 D(17,4,7,8) 169.4106 calculate D2E/DX2 analytically ! ! D51 D(17,4,7,20) -69.8929 calculate D2E/DX2 analytically ! ! D52 D(17,4,7,21) 45.4521 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,4) -0.0148 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,10) -106.1861 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,19) 102.6715 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,4) 106.1679 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) -0.0034 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,19) -151.1458 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,4) -102.6919 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,10) 151.1368 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,19) -0.0056 calculate D2E/DX2 analytically ! ! D62 D(2,5,9,11) 111.1199 calculate D2E/DX2 analytically ! ! D63 D(2,5,9,13) -69.0457 calculate D2E/DX2 analytically ! ! D64 D(6,5,9,11) -0.5629 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,13) 179.2714 calculate D2E/DX2 analytically ! ! D66 D(18,5,9,11) -153.634 calculate D2E/DX2 analytically ! ! D67 D(18,5,9,13) 26.2003 calculate D2E/DX2 analytically ! ! D68 D(4,6,10,11) -111.1097 calculate D2E/DX2 analytically ! ! D69 D(4,6,10,12) 69.0626 calculate D2E/DX2 analytically ! ! D70 D(5,6,10,11) 0.5687 calculate D2E/DX2 analytically ! ! D71 D(5,6,10,12) -179.259 calculate D2E/DX2 analytically ! ! D72 D(19,6,10,11) 153.6449 calculate D2E/DX2 analytically ! ! D73 D(19,6,10,12) -26.1829 calculate D2E/DX2 analytically ! ! D74 D(4,7,8,2) -0.0071 calculate D2E/DX2 analytically ! ! D75 D(4,7,8,22) 119.646 calculate D2E/DX2 analytically ! ! D76 D(4,7,8,23) -124.0825 calculate D2E/DX2 analytically ! ! D77 D(20,7,8,2) -119.6598 calculate D2E/DX2 analytically ! ! D78 D(20,7,8,22) -0.0067 calculate D2E/DX2 analytically ! ! D79 D(20,7,8,23) 116.2648 calculate D2E/DX2 analytically ! ! D80 D(21,7,8,2) 124.0708 calculate D2E/DX2 analytically ! ! D81 D(21,7,8,22) -116.2761 calculate D2E/DX2 analytically ! ! D82 D(21,7,8,23) -0.0046 calculate D2E/DX2 analytically ! ! D83 D(5,9,11,10) 0.9187 calculate D2E/DX2 analytically ! ! D84 D(13,9,11,10) -178.9505 calculate D2E/DX2 analytically ! ! D85 D(6,10,11,9) -0.9208 calculate D2E/DX2 analytically ! ! D86 D(12,10,11,9) 178.9431 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479500 2.013269 0.506188 2 6 0 0.755482 1.347175 -0.687327 3 6 0 0.337723 1.250886 1.667923 4 6 0 0.480363 -0.132553 1.567503 5 6 0 -1.209135 0.426877 -0.749027 6 6 0 -1.352388 -0.342583 0.423919 7 6 0 1.452926 -0.705649 0.595362 8 6 0 1.607454 0.125192 -0.670555 9 6 0 -1.001099 -0.527143 -1.872120 10 6 0 -1.232773 -1.771055 0.024109 11 8 0 -1.008482 -1.842663 -1.365703 12 8 0 -1.287799 -2.837735 0.614757 13 8 0 -0.836680 -0.416294 -3.076437 14 1 0 0.221041 3.081944 0.507117 15 1 0 0.696731 1.878994 -1.650998 16 1 0 -0.033717 1.712286 2.594215 17 1 0 0.201194 -0.786086 2.410074 18 1 0 -1.654759 1.407562 -0.931802 19 1 0 -1.928334 -0.062484 1.309099 20 1 0 2.448594 -0.772547 1.117305 21 1 0 1.163994 -1.759325 0.331374 22 1 0 2.678125 0.461825 -0.763237 23 1 0 1.396763 -0.508272 -1.574848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 1.396766 2.393950 0.000000 4 C 2.393939 2.711004 1.394394 0.000000 5 C 2.635089 2.170363 2.985533 2.921245 0.000000 6 C 2.985401 2.921175 2.634988 2.170454 1.410103 7 C 2.889296 2.519088 2.494413 1.489757 3.190074 8 C 2.494362 1.489759 2.889270 2.519061 2.833787 9 C 3.781827 2.828847 4.181594 3.765824 1.488211 10 C 4.181554 3.765987 3.781627 2.828707 2.330065 11 O 4.537211 3.707672 4.537091 3.707402 2.360374 12 O 5.164046 4.835689 4.524190 3.369292 3.538896 13 O 4.524413 3.369369 5.164074 4.835420 2.503298 14 H 1.099485 2.172959 2.171142 3.394799 3.266907 15 H 2.172250 1.102245 3.396857 3.801563 2.560179 16 H 2.171138 3.394798 1.099488 2.172981 3.769768 17 H 3.396856 3.801569 2.172253 1.102255 3.666091 18 H 2.643815 2.423360 3.279191 3.630044 1.092579 19 H 3.278885 3.629838 2.643617 2.423531 2.234413 20 H 3.465771 3.258304 2.975439 2.118066 4.277943 21 H 3.838171 3.294688 3.395653 2.154473 3.402718 22 H 2.975293 2.118056 3.465636 3.258188 3.887444 23 H 3.395623 2.154441 3.838198 3.294741 2.889151 6 7 8 9 10 6 C 0.000000 7 C 2.833901 0.000000 8 C 3.190196 1.522078 0.000000 9 C 2.330077 3.484619 2.945140 0.000000 10 C 1.488183 2.945234 3.484996 2.279621 0.000000 11 O 2.360351 3.346208 3.346462 1.409648 1.409614 12 O 2.503273 3.472425 4.337447 3.406698 1.220532 13 O 3.538909 4.336835 3.472070 1.220533 3.406707 14 H 3.769614 3.983867 3.471518 4.492205 5.089054 15 H 3.666001 3.506900 2.206016 2.953136 4.455538 16 H 3.266736 3.471589 3.983846 5.089107 4.491864 17 H 2.560297 2.206010 3.506889 4.455305 2.952838 18 H 2.234371 4.056550 3.514933 2.248233 3.345959 19 H 1.092572 3.515111 4.056606 3.346016 2.248159 20 H 3.887559 1.126168 2.170228 4.571352 3.967941 21 H 2.889273 1.124012 2.179890 3.325851 2.416411 22 H 4.278019 2.170231 1.126165 3.967917 4.571738 23 H 3.402991 2.179891 1.124016 2.416292 3.326521 11 12 13 14 15 11 O 0.000000 12 O 2.233922 0.000000 13 O 2.233978 4.437544 0.000000 14 H 5.410263 6.109892 5.118428 0.000000 15 H 4.103642 5.596385 3.106698 2.516114 0.000000 16 H 5.410063 5.117975 6.109983 2.509351 4.310821 17 H 4.103189 3.106368 5.596046 4.310835 4.882675 18 H 3.342141 4.533106 2.931751 2.897010 2.503796 19 H 3.342115 2.931623 4.533190 3.892354 4.407093 20 H 4.388833 4.298626 5.339234 4.493486 4.214640 21 H 2.758018 2.693429 4.173680 4.935376 4.169591 22 H 4.389158 5.339898 4.298354 3.809998 2.592761 23 H 2.758541 4.174642 2.692861 4.313531 2.488952 16 17 18 19 20 16 H 0.000000 17 H 2.516139 0.000000 18 H 3.892740 4.407356 0.000000 19 H 2.896706 2.504124 2.693977 0.000000 20 H 3.810186 2.592729 5.078308 4.438296 0.000000 21 H 4.313588 2.489010 4.423816 3.660288 1.800449 22 H 4.493353 4.214543 4.438098 5.078281 2.261149 23 H 4.935406 4.169672 3.660016 4.424042 2.902391 21 22 23 21 H 0.000000 22 H 2.902460 0.000000 23 H 2.291941 1.800469 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306715 0.697969 -0.663761 2 6 0 -1.370885 1.355427 0.133921 3 6 0 -2.306497 -0.698798 -0.663440 4 6 0 -1.370488 -1.355577 0.134597 5 6 0 0.292035 0.704987 -1.099813 6 6 0 0.292115 -0.705116 -1.099714 7 6 0 -0.965772 -0.760743 1.439109 8 6 0 -0.966089 0.761335 1.438749 9 6 0 1.425048 1.139867 -0.238458 10 6 0 1.425204 -1.139754 -0.238385 11 8 0 2.077348 0.000096 0.273924 12 8 0 1.886177 -2.218667 0.097996 13 8 0 1.885771 2.218878 0.097952 14 1 0 -2.915182 1.254004 -1.391402 15 1 0 -1.212218 2.441257 0.030278 16 1 0 -2.914758 -1.255347 -1.390863 17 1 0 -1.211481 -2.441417 0.031472 18 1 0 -0.066152 1.346810 -1.908203 19 1 0 -0.066052 -1.347167 -1.907921 20 1 0 -1.692679 -1.130243 2.215851 21 1 0 0.045075 -1.145392 1.745111 22 1 0 -1.693237 1.130906 2.215229 23 1 0 0.044578 1.146549 1.744652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200820 0.8808288 0.6753992 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5578862162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198424522E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.77D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148979 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148956 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080711 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205177 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205195 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151510 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151513 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677300 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677310 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264531 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263265 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263250 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859918 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829379 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897100 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892501 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897105 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892506 Mulliken charges: 1 1 C -0.148979 2 C -0.080715 3 C -0.148956 4 C -0.080711 5 C -0.205177 6 C -0.205195 7 C -0.151510 8 C -0.151513 9 C 0.322700 10 C 0.322690 11 O -0.264531 12 O -0.263265 13 O -0.263250 14 H 0.140076 15 H 0.138109 16 H 0.140082 17 H 0.138113 18 H 0.170621 19 H 0.170621 20 H 0.102900 21 H 0.107499 22 H 0.102895 23 H 0.107494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008902 2 C 0.057395 3 C -0.008874 4 C 0.057402 5 C -0.034557 6 C -0.034573 7 C 0.058888 8 C 0.058877 9 C 0.322700 10 C 0.322690 11 O -0.264531 12 O -0.263265 13 O -0.263250 APT charges: 1 1 C -0.157104 2 C -0.119457 3 C -0.157088 4 C -0.119407 5 C -0.136032 6 C -0.136083 7 C -0.063193 8 C -0.063160 9 C 1.154980 10 C 1.155011 11 O -0.819600 12 O -0.718167 13 O -0.718144 14 H 0.140651 15 H 0.098367 16 H 0.140655 17 H 0.098363 18 H 0.094440 19 H 0.094445 20 H 0.058144 21 H 0.057115 22 H 0.058135 23 H 0.057110 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016453 2 C -0.021090 3 C -0.016433 4 C -0.021044 5 C -0.041592 6 C -0.041638 7 C 0.052066 8 C 0.052085 9 C 1.154980 10 C 1.155011 11 O -0.819600 12 O -0.718167 13 O -0.718144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0003 Z= -1.7785 Tot= 5.5640 N-N= 4.705578862162D+02 E-N=-8.432673211969D+02 KE=-4.715042478586D+01 Exact polarizability: 112.809 -0.002 122.738 7.071 -0.004 70.265 Approx polarizability: 87.612 -0.003 117.867 8.110 -0.006 51.676 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 --- -812.1896 -1.4987 -1.0543 -0.0047 0.1981 1.3162 Low frequencies --- 2.4299 60.8685 123.8581 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3358076 16.5280028 8.9840078 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 -- -812.1896 60.8684 123.8581 Red. masses -- 7.0433 4.4897 7.1631 Frc consts -- 2.7374 0.0098 0.0647 IR Inten -- 96.9059 0.5530 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 5 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 6 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 7 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 8 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 9 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 10 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 11 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 13 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 14 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 15 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 16 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 17 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 21 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 22 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 23 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 4 5 6 A A A Frequencies -- 139.1981 167.4797 218.9091 Red. masses -- 8.3659 14.3967 4.4314 Frc consts -- 0.0955 0.2379 0.1251 IR Inten -- 4.1518 0.3659 0.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 4 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 5 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 6 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 7 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 8 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 9 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 10 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 11 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 12 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 13 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 14 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 15 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 16 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 17 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 18 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 19 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 20 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 21 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 22 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 23 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 7 8 9 A A A Frequencies -- 234.7661 257.7801 359.4387 Red. masses -- 3.8323 1.9113 3.0032 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3466 0.1320 2.8109 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 3 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 4 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 5 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 6 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 7 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 8 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 9 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 10 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 11 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 12 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 13 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 14 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 15 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 16 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 17 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 18 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 19 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 20 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 21 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 22 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 23 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 10 11 12 A A A Frequencies -- 390.6295 446.5930 500.8333 Red. masses -- 11.0320 7.0450 2.1240 Frc consts -- 0.9918 0.8279 0.3139 IR Inten -- 19.5846 0.0299 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 2 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 4 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 5 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 6 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 7 6 0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 0.02 8 6 0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 9 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 10 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 11 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 12 8 0.31 0.28 0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 13 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 14 1 0.15 0.00 -0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 15 1 -0.12 0.03 0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 16 1 0.15 0.00 -0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 17 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 18 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 19 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 20 1 0.10 -0.01 0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 21 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 22 1 0.10 0.01 0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 23 1 0.06 -0.01 -0.05 0.05 0.03 0.05 -0.08 0.04 0.11 13 14 15 A A A Frequencies -- 554.9241 581.9261 601.5064 Red. masses -- 6.2300 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4602 0.4704 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 2 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 4 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 5 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 6 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 -0.04 0.01 0.04 7 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 8 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 9 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 10 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 11 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 12 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 13 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 14 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 15 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 16 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 17 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 18 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 19 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 20 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 21 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 22 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 23 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 16 17 18 A A A Frequencies -- 674.2418 698.0936 734.5370 Red. masses -- 6.7831 12.1758 6.0659 Frc consts -- 1.8168 3.4960 1.9283 IR Inten -- 9.2681 0.8724 4.8212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 3 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 5 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 6 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 7 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 8 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 9 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 10 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 11 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 12 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 -0.09 0.11 0.02 13 8 0.05 -0.05 -0.08 -0.13 -0.38 -0.07 0.09 0.11 -0.02 14 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 15 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 16 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 17 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 18 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 19 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 20 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 21 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 23 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 771.5554 802.3336 819.7551 Red. masses -- 5.8257 1.1455 1.2141 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5749 72.0821 0.3826 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 4 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 5 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 6 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 7 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 8 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 9 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 10 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 11 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 15 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 16 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 17 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 18 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 19 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 20 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 21 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 22 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 23 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 22 23 24 A A A Frequencies -- 877.5755 891.9285 971.0752 Red. masses -- 1.5090 1.1532 1.4853 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2851 13.6392 1.0177 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 0.05 0.01 -0.04 0.00 0.03 -0.09 2 6 0.03 0.08 -0.01 0.01 -0.02 -0.01 0.01 -0.05 -0.01 3 6 -0.08 -0.04 -0.02 0.05 -0.01 -0.04 0.00 0.03 0.09 4 6 -0.03 0.08 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.01 5 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 0.01 0.02 6 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 0.01 -0.02 7 6 -0.03 -0.02 0.06 -0.02 0.01 0.00 0.02 0.02 -0.07 8 6 0.03 -0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 0.07 9 6 0.02 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 10 6 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.05 -0.01 0.15 -0.29 0.06 0.28 -0.25 0.03 0.13 15 1 -0.51 0.18 0.28 0.24 -0.06 -0.09 -0.18 -0.01 0.15 16 1 0.05 -0.01 -0.15 -0.29 -0.06 0.28 0.25 0.03 -0.13 17 1 0.51 0.18 -0.28 0.24 0.06 -0.09 0.18 -0.01 -0.15 18 1 0.02 -0.07 -0.02 -0.38 0.09 0.28 0.41 -0.16 -0.32 19 1 -0.02 -0.07 0.02 -0.38 -0.09 0.28 -0.41 -0.16 0.32 20 1 0.14 -0.03 0.19 0.06 -0.09 0.02 -0.11 0.00 -0.18 21 1 0.03 -0.03 -0.11 0.04 0.08 -0.07 -0.02 0.02 0.05 22 1 -0.14 -0.03 -0.19 0.06 0.09 0.02 0.11 0.00 0.18 23 1 -0.03 -0.03 0.11 0.04 -0.08 -0.07 0.02 0.02 -0.05 25 26 27 A A A Frequencies -- 976.7580 984.8487 996.8544 Red. masses -- 1.3221 1.4604 2.0542 Frc consts -- 0.7432 0.8346 1.2027 IR Inten -- 0.0542 2.7322 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 2 6 0.07 -0.04 -0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 3 6 -0.02 0.00 0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 4 6 0.07 0.04 -0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 5 6 0.01 0.00 -0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 6 6 0.01 0.00 -0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 7 6 -0.03 0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 8 6 -0.03 -0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 9 6 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 11 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.20 0.00 -0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 15 1 -0.37 0.05 0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 16 1 0.20 0.00 -0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 17 1 -0.37 -0.05 0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 18 1 -0.26 0.17 0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 19 1 -0.26 -0.17 0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 20 1 0.03 -0.15 -0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 21 1 0.04 0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 22 1 0.03 0.15 -0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 23 1 0.04 -0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 28 29 30 A A A Frequencies -- 1059.1365 1063.8605 1068.9969 Red. masses -- 1.6383 2.0733 2.1180 Frc consts -- 1.0828 1.3825 1.4261 IR Inten -- 0.0571 1.9124 19.0271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 3 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 4 6 0.06 0.03 -0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 5 6 0.00 0.00 0.04 0.01 -0.01 0.04 0.08 -0.03 0.08 6 6 0.00 0.00 -0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 7 6 -0.13 0.00 -0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 8 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 9 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 10 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 11 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 12 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 13 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 14 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 0.08 0.08 0.02 15 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 16 1 0.13 -0.15 0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 17 1 -0.17 -0.03 0.17 0.30 0.08 0.41 0.06 0.00 -0.06 18 1 0.22 0.03 -0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 19 1 -0.22 0.03 0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 20 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 21 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.07 0.13 22 1 -0.21 -0.04 -0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 23 1 0.01 -0.11 0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.13 31 32 33 A A A Frequencies -- 1095.9712 1099.5789 1101.8343 Red. masses -- 1.1738 5.1327 1.6994 Frc consts -- 0.8307 3.6563 1.2156 IR Inten -- 3.2077 2.8619 9.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 4 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 5 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.03 0.02 0.01 6 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 7 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 8 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 9 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 10 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 11 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 12 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 13 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 14 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 15 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 16 1 -0.01 0.00 0.01 0.02 0.03 -0.02 -0.15 0.36 -0.20 17 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 18 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 19 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 20 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 21 1 -0.02 -0.03 -0.03 0.01 0.00 0.00 0.07 0.26 0.12 22 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 23 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 34 35 36 A A A Frequencies -- 1160.6172 1167.5052 1182.3553 Red. masses -- 1.1603 1.1564 1.2250 Frc consts -- 0.9209 0.9287 1.0090 IR Inten -- 1.3461 3.2295 0.6755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 2 6 -0.03 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 0.03 4 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 7 6 0.05 0.00 0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 8 6 0.05 0.00 0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 9 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 15 1 0.12 0.02 0.08 0.06 0.00 0.12 -0.20 -0.06 -0.38 16 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 17 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 18 1 0.09 0.03 -0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 19 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 20 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 21 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 22 1 -0.09 0.38 -0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 23 1 0.09 -0.35 0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 37 38 39 A A A Frequencies -- 1198.7121 1203.0811 1208.2788 Red. masses -- 1.4773 1.5011 2.0279 Frc consts -- 1.2507 1.2801 1.7443 IR Inten -- 92.0003 0.8597 162.7557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 4 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 5 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 6 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 7 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 8 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 9 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 10 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 11 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 12 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 13 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 14 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 15 1 0.31 0.01 0.47 0.11 0.10 0.21 -0.25 -0.01 -0.42 16 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 17 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 18 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 19 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 20 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 21 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 22 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 23 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 40 41 42 A A A Frequencies -- 1242.7567 1303.9730 1335.8905 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 3 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 4 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 5 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 6 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 7 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 8 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 9 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 14 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 15 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 16 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 17 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 18 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 20 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 21 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 22 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 23 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 43 44 45 A A A Frequencies -- 1391.5452 1401.5187 1409.4367 Red. masses -- 8.1495 1.1166 3.5006 Frc consts -- 9.2977 1.2922 4.0971 IR Inten -- 220.4333 5.3806 1.5356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 2 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 4 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 5 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 8 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 9 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 15 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 16 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 17 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 18 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 19 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 20 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.08 -0.19 -0.19 21 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 22 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.08 0.18 -0.19 23 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 46 47 48 A A A Frequencies -- 1415.1738 1442.3973 1470.7336 Red. masses -- 1.1213 2.2879 6.0533 Frc consts -- 1.3231 2.8045 7.7145 IR Inten -- 3.2282 2.8787 95.6664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 3 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 4 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 7 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 8 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 10 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 11 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 15 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 16 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 17 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 18 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 19 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 20 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 21 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 22 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 23 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 49 50 51 A A A Frequencies -- 1544.1277 1665.6653 1691.7163 Red. masses -- 4.5787 9.5865 8.3909 Frc consts -- 6.4322 15.6706 14.1486 IR Inten -- 1.9058 14.3277 17.1336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 3 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 4 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 5 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 6 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 7 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 8 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 15 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 16 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 17 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 18 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 19 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 20 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 21 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 22 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 23 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 52 53 54 A A A Frequencies -- 2098.6568 2176.0360 2980.7455 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1410 35.9083 5.6899 IR Inten -- 632.3417 202.3134 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 6 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 9 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 10 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 13 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 21 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 22 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 23 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 55 56 57 A A A Frequencies -- 3003.4199 3071.9514 3073.1886 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.0980 11.7105 4.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 -0.02 0.02 -0.02 0.03 -0.01 0.03 -0.03 8 6 0.06 0.00 -0.02 0.02 0.02 0.03 0.01 0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.34 -0.19 0.39 0.30 0.13 -0.29 -0.31 -0.14 0.31 21 1 -0.38 0.16 -0.14 -0.50 0.18 -0.13 0.50 -0.18 0.13 22 1 -0.34 0.19 0.39 0.30 -0.13 -0.30 0.30 -0.14 -0.30 23 1 -0.38 -0.16 -0.14 -0.51 -0.18 -0.14 -0.49 -0.17 -0.13 58 59 60 A A A Frequencies -- 3165.1948 3166.3649 3186.6614 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6575 4.7231 32.5206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 4 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.05 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 15 1 0.10 0.66 -0.07 0.11 0.70 -0.07 -0.02 -0.11 0.01 16 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 -0.39 -0.35 -0.46 17 1 -0.11 0.71 0.07 0.10 -0.66 -0.06 0.02 -0.11 -0.01 18 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8611 3224.5214 3230.6172 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6848 IR Inten -- 59.2533 46.3294 82.8164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 6 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 18 1 -0.01 0.02 -0.02 0.24 -0.42 0.52 -0.23 0.41 -0.52 19 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 -0.24 -0.42 -0.52 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.196702048.912532672.11046 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88083 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.4 (Joules/Mol) 116.27758 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.58 178.20 200.27 240.97 314.96 (Kelvin) 337.78 370.89 517.15 562.03 642.55 720.59 798.41 837.26 865.43 970.08 1004.40 1056.83 1110.09 1154.38 1179.44 1262.63 1283.28 1397.16 1405.34 1416.98 1434.25 1523.86 1530.66 1538.05 1576.86 1582.05 1585.29 1669.87 1679.78 1701.14 1724.68 1730.96 1738.44 1788.05 1876.12 1922.05 2002.12 2016.47 2027.86 2036.12 2075.29 2116.05 2221.65 2396.52 2434.00 3019.50 3130.83 4288.62 4321.25 4419.85 4421.63 4554.00 4555.69 4584.89 4599.56 4639.36 4648.13 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165203D-68 -68.781983 -158.376368 Total V=0 0.281820D+17 16.449972 37.877460 Vib (Bot) 0.173641D-82 -82.760347 -190.562741 Vib (Bot) 1 0.339226D+01 0.530490 1.221498 Vib (Bot) 2 0.164844D+01 0.217072 0.499826 Vib (Bot) 3 0.146108D+01 0.164674 0.379176 Vib (Bot) 4 0.120427D+01 0.080724 0.185873 Vib (Bot) 5 0.904001D+00 -0.043831 -0.100925 Vib (Bot) 6 0.837191D+00 -0.077175 -0.177703 Vib (Bot) 7 0.754298D+00 -0.122457 -0.281968 Vib (Bot) 8 0.510126D+00 -0.292322 -0.673097 Vib (Bot) 9 0.459387D+00 -0.337821 -0.777862 Vib (Bot) 10 0.385050D+00 -0.414483 -0.954383 Vib (Bot) 11 0.327917D+00 -0.484237 -1.114996 Vib (Bot) 12 0.281462D+00 -0.550581 -1.267759 Vib (Bot) 13 0.261353D+00 -0.582773 -1.341883 Vib (Bot) 14 0.247858D+00 -0.605797 -1.394898 Vib (V=0) 0.296216D+03 2.471608 5.691087 Vib (V=0) 1 0.392891D+01 0.594273 1.368363 Vib (V=0) 2 0.222260D+01 0.346861 0.798676 Vib (V=0) 3 0.204427D+01 0.310537 0.715038 Vib (V=0) 4 0.180394D+01 0.256223 0.589974 Vib (V=0) 5 0.153306D+01 0.185560 0.427267 Vib (V=0) 6 0.147514D+01 0.168832 0.388750 Vib (V=0) 7 0.140497D+01 0.147666 0.340014 Vib (V=0) 8 0.121430D+01 0.084327 0.194170 Vib (V=0) 9 0.117900D+01 0.071513 0.164664 Vib (V=0) 10 0.113108D+01 0.053494 0.123174 Vib (V=0) 11 0.109794D+01 0.040578 0.093433 Vib (V=0) 12 0.107378D+01 0.030914 0.071183 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101870D+07 6.008048 13.834042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005695 -0.000010070 -0.000010550 2 6 -0.000004194 0.000005350 0.000017798 3 6 0.000013847 -0.000022031 -0.000011831 4 6 -0.000015000 0.000017724 0.000008174 5 6 -0.000003760 -0.000001351 -0.000007733 6 6 -0.000000159 -0.000011193 0.000001475 7 6 0.000002956 0.000013042 0.000001205 8 6 0.000001028 -0.000000394 -0.000000892 9 6 0.000002386 0.000000669 0.000010774 10 6 -0.000003196 -0.000005137 0.000005128 11 8 0.000006920 0.000018754 -0.000020680 12 8 0.000002187 -0.000009443 0.000010607 13 8 -0.000002264 -0.000002270 0.000001767 14 1 -0.000002113 -0.000000157 -0.000000520 15 1 -0.000002713 0.000004805 0.000000588 16 1 0.000001058 -0.000003603 -0.000000831 17 1 -0.000003928 0.000006419 -0.000001607 18 1 -0.000000927 0.000000057 -0.000001111 19 1 -0.000000883 0.000008487 0.000002047 20 1 0.000001157 -0.000002439 -0.000000537 21 1 -0.000003407 -0.000001255 -0.000001506 22 1 0.000002530 -0.000002953 -0.000002514 23 1 0.000002779 -0.000003009 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022031 RMS 0.000007518 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027168 RMS 0.000004275 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 --- -0.06892 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06276 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12004 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37294 0.38079 0.38879 0.39482 0.40226 Eigenvalues --- 0.40626 0.43480 0.50257 0.53251 0.60943 Eigenvalues --- 0.67505 1.17546 1.18486 Eigenvectors required to have negative eigenvalues: R4 R9 R12 D60 D58 1 0.56837 0.56831 -0.14906 0.13630 -0.13625 R1 R7 R2 D30 D2 1 -0.13100 -0.13100 0.12991 -0.11396 0.11396 Angle between quadratic step and forces= 74.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015796 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 -0.00002 0.00000 -0.00003 -0.00003 2.63499 R2 2.63951 0.00000 0.00000 -0.00001 -0.00001 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10139 0.00000 0.00000 0.00006 0.00006 4.10145 R5 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R6 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R7 2.63502 -0.00003 0.00000 -0.00003 -0.00003 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 4.10156 0.00000 0.00000 -0.00011 -0.00011 4.10145 R10 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R11 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R12 2.66471 0.00000 0.00000 0.00001 0.00001 2.66472 R13 2.81231 -0.00001 0.00000 -0.00004 -0.00004 2.81227 R14 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R15 2.81226 0.00001 0.00000 0.00001 0.00001 2.81227 R16 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R17 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R20 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R21 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.66385 -0.00001 0.00000 -0.00003 -0.00003 2.66382 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66378 0.00002 0.00000 0.00004 0.00004 2.66382 R25 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 1.61854 0.00000 0.00000 -0.00002 -0.00002 1.61852 A5 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08907 A6 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A7 1.74181 0.00000 0.00000 0.00003 0.00003 1.74184 A8 1.70266 0.00000 0.00000 -0.00003 -0.00003 1.70263 A9 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A10 2.06150 0.00001 0.00000 0.00002 0.00002 2.06152 A11 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A12 2.10782 -0.00001 0.00000 -0.00003 -0.00003 2.10780 A13 1.61839 0.00000 0.00000 0.00014 0.00014 1.61852 A14 2.08914 -0.00001 0.00000 -0.00008 -0.00008 2.08907 A15 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A16 1.74184 0.00000 0.00000 -0.00001 -0.00001 1.74184 A17 1.70270 0.00000 0.00000 -0.00006 -0.00006 1.70263 A18 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A19 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A20 1.73832 0.00000 0.00000 -0.00016 -0.00016 1.73816 A21 1.56415 0.00000 0.00000 0.00008 0.00008 1.56423 A22 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A23 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A24 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A25 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A26 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A27 1.56424 0.00000 0.00000 -0.00002 -0.00002 1.56423 A28 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A29 2.19886 -0.00001 0.00000 -0.00008 -0.00008 2.19878 A30 2.10147 0.00000 0.00000 0.00009 0.00009 2.10155 A31 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A32 1.87297 0.00000 0.00000 0.00002 0.00002 1.87300 A33 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A34 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A35 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92031 A36 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A37 1.98127 -0.00001 0.00000 -0.00002 -0.00002 1.98125 A38 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A39 1.92412 0.00000 0.00000 0.00004 0.00004 1.92416 A40 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A41 1.92033 0.00000 0.00000 -0.00002 -0.00002 1.92031 A42 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A43 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A44 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A45 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.90332 -0.00001 0.00000 -0.00003 -0.00003 1.90330 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02629 0.00001 0.00000 0.00002 0.00002 2.02631 A49 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 D1 1.19641 0.00000 0.00000 0.00000 0.00000 1.19642 D2 -0.59966 0.00000 0.00000 -0.00001 -0.00001 -0.59968 D3 2.94909 0.00000 0.00000 -0.00005 -0.00005 2.94904 D4 -1.77609 0.00000 0.00000 0.00005 0.00005 -1.77605 D5 2.71101 0.00000 0.00000 0.00003 0.00003 2.71104 D6 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 -2.97311 0.00000 0.00000 -0.00001 -0.00001 -2.97312 D9 2.97321 0.00000 0.00000 -0.00009 -0.00009 2.97312 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 -1.03595 0.00000 0.00000 -0.00021 -0.00021 -1.03615 D12 -2.97896 0.00000 0.00000 -0.00015 -0.00015 -2.97911 D13 1.19564 0.00000 0.00000 -0.00017 -0.00017 1.19547 D14 1.07183 0.00000 0.00000 -0.00021 -0.00021 1.07162 D15 -0.87118 0.00000 0.00000 -0.00016 -0.00016 -0.87134 D16 -2.97977 0.00000 0.00000 -0.00018 -0.00018 -2.97995 D17 3.13115 0.00000 0.00000 -0.00017 -0.00017 3.13099 D18 1.18815 0.00000 0.00000 -0.00011 -0.00011 1.18804 D19 -0.92045 0.00000 0.00000 -0.00013 -0.00013 -0.92058 D20 0.57389 0.00000 0.00000 -0.00004 -0.00004 0.57385 D21 -1.53268 0.00000 0.00000 -0.00006 -0.00006 -1.53274 D22 2.73735 0.00000 0.00000 -0.00006 -0.00006 2.73730 D23 -1.15177 0.00000 0.00000 -0.00003 -0.00003 -1.15180 D24 3.02484 0.00000 0.00000 -0.00005 -0.00005 3.02479 D25 1.01169 0.00000 0.00000 -0.00004 -0.00004 1.01165 D26 -2.95667 0.00000 0.00000 -0.00002 -0.00002 -2.95669 D27 1.21995 0.00000 0.00000 -0.00005 -0.00005 1.21990 D28 -0.79320 0.00000 0.00000 -0.00004 -0.00004 -0.79324 D29 -1.19649 0.00000 0.00000 0.00007 0.00007 -1.19642 D30 0.59955 0.00000 0.00000 0.00013 0.00013 0.59968 D31 -2.94911 0.00000 0.00000 0.00006 0.00006 -2.94904 D32 1.77601 0.00000 0.00000 0.00003 0.00003 1.77605 D33 -2.71114 0.00000 0.00000 0.00009 0.00009 -2.71104 D34 0.02339 0.00000 0.00000 0.00003 0.00003 0.02342 D35 1.03642 -0.00001 0.00000 -0.00026 -0.00026 1.03615 D36 2.97936 -0.00001 0.00000 -0.00026 -0.00026 2.97911 D37 -1.19530 0.00000 0.00000 -0.00017 -0.00017 -1.19547 D38 -1.07140 0.00000 0.00000 -0.00022 -0.00022 -1.07162 D39 0.87155 0.00000 0.00000 -0.00021 -0.00021 0.87134 D40 2.98007 0.00000 0.00000 -0.00012 -0.00012 2.97995 D41 -3.13072 -0.00001 0.00000 -0.00026 -0.00026 -3.13099 D42 -1.18778 0.00000 0.00000 -0.00026 -0.00026 -1.18803 D43 0.92075 0.00000 0.00000 -0.00017 -0.00017 0.92058 D44 -0.57368 0.00000 0.00000 -0.00017 -0.00017 -0.57385 D45 1.53287 0.00000 0.00000 -0.00013 -0.00013 1.53274 D46 -2.73717 0.00000 0.00000 -0.00013 -0.00013 -2.73730 D47 1.15183 0.00000 0.00000 -0.00003 -0.00003 1.15180 D48 -3.02480 0.00000 0.00000 0.00001 0.00001 -3.02479 D49 -1.01165 0.00000 0.00000 0.00001 0.00001 -1.01165 D50 2.95677 0.00000 0.00000 -0.00009 -0.00009 2.95669 D51 -1.21986 0.00000 0.00000 -0.00004 -0.00004 -1.21990 D52 0.79329 0.00000 0.00000 -0.00005 -0.00005 0.79324 D53 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D54 -1.85330 0.00000 0.00000 0.00024 0.00024 -1.85306 D55 1.79196 0.00000 0.00000 0.00020 0.00020 1.79216 D56 1.85298 0.00000 0.00000 0.00008 0.00008 1.85306 D57 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D58 -2.63799 0.00000 0.00000 0.00002 0.00002 -2.63797 D59 -1.79231 0.00000 0.00000 0.00016 0.00016 -1.79216 D60 2.63783 0.00000 0.00000 0.00014 0.00014 2.63797 D61 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D62 1.93941 0.00000 0.00000 -0.00017 -0.00017 1.93924 D63 -1.20508 0.00000 0.00000 -0.00020 -0.00020 -1.20527 D64 -0.00982 0.00000 0.00000 -0.00010 -0.00010 -0.00992 D65 3.12888 0.00000 0.00000 -0.00013 -0.00013 3.12875 D66 -2.68142 0.00000 0.00000 -0.00017 -0.00017 -2.68159 D67 0.45728 0.00000 0.00000 -0.00020 -0.00020 0.45709 D68 -1.93923 0.00000 0.00000 -0.00001 -0.00001 -1.93924 D69 1.20537 0.00000 0.00000 -0.00010 -0.00010 1.20527 D70 0.00993 0.00000 0.00000 0.00000 0.00000 0.00992 D71 -3.12866 0.00000 0.00000 -0.00009 -0.00009 -3.12875 D72 2.68161 0.00000 0.00000 -0.00002 -0.00002 2.68159 D73 -0.45698 0.00000 0.00000 -0.00011 -0.00011 -0.45709 D74 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D75 2.08822 0.00000 0.00000 0.00016 0.00016 2.08838 D76 -2.16565 0.00000 0.00000 0.00011 0.00011 -2.16554 D77 -2.08846 0.00000 0.00000 0.00008 0.00008 -2.08838 D78 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D79 2.02920 0.00000 0.00000 0.00006 0.00006 2.02927 D80 2.16544 0.00000 0.00000 0.00010 0.00010 2.16554 D81 -2.02940 0.00000 0.00000 0.00013 0.00013 -2.02927 D82 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D83 0.01603 0.00000 0.00000 0.00010 0.00010 0.01613 D84 -3.12328 0.00000 0.00000 0.00012 0.00012 -3.12316 D85 -0.01607 0.00000 0.00000 -0.00006 -0.00006 -0.01613 D86 3.12315 0.00000 0.00000 0.00001 0.00001 3.12316 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-8.933562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0995 -DE/DX = 0.0 ! ! R9 R(4,6) 2.1705 -DE/DX = 0.0 ! ! R10 R(4,7) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1023 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4101 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4882 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0926 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4882 -DE/DX = 0.0 ! ! R16 R(6,19) 1.0926 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5221 -DE/DX = 0.0 ! ! R18 R(7,20) 1.1262 -DE/DX = 0.0 ! ! R19 R(7,21) 1.124 -DE/DX = 0.0 ! ! R20 R(8,22) 1.1262 -DE/DX = 0.0 ! ! R21 R(8,23) 1.124 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4096 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2205 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R25 R(10,12) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1165 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.7677 -DE/DX = 0.0 ! ! A3 A(3,1,14) 120.3952 -DE/DX = 0.0 ! ! A4 A(1,2,5) 92.7358 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6952 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.4841 -DE/DX = 0.0 ! ! A7 A(5,2,8) 99.7983 -DE/DX = 0.0 ! ! A8 A(5,2,15) 97.5554 -DE/DX = 0.0 ! ! A9 A(8,2,15) 115.8546 -DE/DX = 0.0 ! ! A10 A(1,3,4) 118.1155 -DE/DX = 0.0 ! ! A11 A(1,3,16) 120.3945 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.7694 -DE/DX = 0.0 ! ! A13 A(3,4,6) 92.7268 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.6991 -DE/DX = 0.0 ! ! A15 A(3,4,17) 120.4834 -DE/DX = 0.0 ! ! A16 A(6,4,7) 99.8002 -DE/DX = 0.0 ! ! A17 A(6,4,17) 97.5573 -DE/DX = 0.0 ! ! A18 A(7,4,17) 115.8535 -DE/DX = 0.0 ! ! A19 A(2,5,6) 107.4393 -DE/DX = 0.0 ! ! A20 A(2,5,9) 99.5984 -DE/DX = 0.0 ! ! A21 A(2,5,18) 89.6191 -DE/DX = 0.0 ! ! A22 A(6,5,9) 106.9857 -DE/DX = 0.0 ! ! A23 A(6,5,18) 125.9805 -DE/DX = 0.0 ! ! A24 A(9,5,18) 120.409 -DE/DX = 0.0 ! ! A25 A(4,6,5) 107.4387 -DE/DX = 0.0 ! ! A26 A(4,6,10) 99.5882 -DE/DX = 0.0 ! ! A27 A(4,6,19) 89.6245 -DE/DX = 0.0 ! ! A28 A(5,6,10) 106.9864 -DE/DX = 0.0 ! ! A29 A(5,6,19) 125.9855 -DE/DX = 0.0 ! ! A30 A(10,6,19) 120.4051 -DE/DX = 0.0 ! ! A31 A(4,7,8) 113.5169 -DE/DX = 0.0 ! ! A32 A(4,7,20) 107.3135 -DE/DX = 0.0 ! ! A33 A(4,7,21) 110.2468 -DE/DX = 0.0 ! ! A34 A(8,7,20) 109.1555 -DE/DX = 0.0 ! ! A35 A(8,7,21) 110.027 -DE/DX = 0.0 ! ! A36 A(20,7,21) 106.286 -DE/DX = 0.0 ! ! A37 A(2,8,7) 113.5187 -DE/DX = 0.0 ! ! A38 A(2,8,22) 107.3128 -DE/DX = 0.0 ! ! A39 A(2,8,23) 110.244 -DE/DX = 0.0 ! ! A40 A(7,8,22) 109.1558 -DE/DX = 0.0 ! ! A41 A(7,8,23) 110.0268 -DE/DX = 0.0 ! ! A42 A(22,8,23) 106.2877 -DE/DX = 0.0 ! ! A43 A(5,9,11) 109.0505 -DE/DX = 0.0 ! ! A44 A(5,9,13) 134.8493 -DE/DX = 0.0 ! ! A45 A(11,9,13) 116.1 -DE/DX = 0.0 ! ! A46 A(6,10,11) 109.0524 -DE/DX = 0.0 ! ! A47 A(6,10,12) 134.8495 -DE/DX = 0.0 ! ! A48 A(11,10,12) 116.0978 -DE/DX = 0.0 ! ! A49 A(9,11,10) 107.9164 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 68.5495 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -34.3583 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) 168.9705 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -101.7627 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) 155.3295 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -1.3417 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,3,16) -170.3468 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 170.3524 -DE/DX = 0.0 ! ! D10 D(14,1,3,16) 0.0029 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -59.3554 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) -170.6816 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 68.505 -DE/DX = 0.0 ! ! D14 D(8,2,5,6) 61.4114 -DE/DX = 0.0 ! ! D15 D(8,2,5,9) -49.9148 -DE/DX = 0.0 ! ! D16 D(8,2,5,18) -170.7282 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 179.4019 -DE/DX = 0.0 ! ! D18 D(15,2,5,9) 68.0757 -DE/DX = 0.0 ! ! D19 D(15,2,5,18) -52.7376 -DE/DX = 0.0 ! ! D20 D(1,2,8,7) 32.8812 -DE/DX = 0.0 ! ! D21 D(1,2,8,22) -87.8162 -DE/DX = 0.0 ! ! D22 D(1,2,8,23) 156.8387 -DE/DX = 0.0 ! ! D23 D(5,2,8,7) -65.9918 -DE/DX = 0.0 ! ! D24 D(5,2,8,22) 173.3107 -DE/DX = 0.0 ! ! D25 D(5,2,8,23) 57.9656 -DE/DX = 0.0 ! ! D26 D(15,2,8,7) -169.4045 -DE/DX = 0.0 ! ! D27 D(15,2,8,22) 69.8981 -DE/DX = 0.0 ! ! D28 D(15,2,8,23) -45.447 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) -68.5538 -DE/DX = 0.0 ! ! D30 D(1,3,4,7) 34.3516 -DE/DX = 0.0 ! ! D31 D(1,3,4,17) -168.9714 -DE/DX = 0.0 ! ! D32 D(16,3,4,6) 101.758 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) -155.3367 -DE/DX = 0.0 ! ! D34 D(16,3,4,17) 1.3403 -DE/DX = 0.0 ! ! D35 D(3,4,6,5) 59.3822 -DE/DX = 0.0 ! ! D36 D(3,4,6,10) 170.7049 -DE/DX = 0.0 ! ! D37 D(3,4,6,19) -68.4856 -DE/DX = 0.0 ! ! D38 D(7,4,6,5) -61.3868 -DE/DX = 0.0 ! ! D39 D(7,4,6,10) 49.9359 -DE/DX = 0.0 ! ! D40 D(7,4,6,19) 170.7453 -DE/DX = 0.0 ! ! D41 D(17,4,6,5) -179.3772 -DE/DX = 0.0 ! ! D42 D(17,4,6,10) -68.0545 -DE/DX = 0.0 ! ! D43 D(17,4,6,19) 52.755 -DE/DX = 0.0 ! ! D44 D(3,4,7,8) -32.8695 -DE/DX = 0.0 ! ! D45 D(3,4,7,20) 87.827 -DE/DX = 0.0 ! ! D46 D(3,4,7,21) -156.828 -DE/DX = 0.0 ! ! D47 D(6,4,7,8) 65.9951 -DE/DX = 0.0 ! ! D48 D(6,4,7,20) -173.3084 -DE/DX = 0.0 ! ! D49 D(6,4,7,21) -57.9634 -DE/DX = 0.0 ! ! D50 D(17,4,7,8) 169.4106 -DE/DX = 0.0 ! ! D51 D(17,4,7,20) -69.8929 -DE/DX = 0.0 ! ! D52 D(17,4,7,21) 45.4521 -DE/DX = 0.0 ! ! D53 D(2,5,6,4) -0.0148 -DE/DX = 0.0 ! ! D54 D(2,5,6,10) -106.1861 -DE/DX = 0.0 ! ! D55 D(2,5,6,19) 102.6715 -DE/DX = 0.0 ! ! D56 D(9,5,6,4) 106.1679 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) -0.0034 -DE/DX = 0.0 ! ! D58 D(9,5,6,19) -151.1458 -DE/DX = 0.0 ! ! D59 D(18,5,6,4) -102.6919 -DE/DX = 0.0 ! ! D60 D(18,5,6,10) 151.1368 -DE/DX = 0.0 ! ! D61 D(18,5,6,19) -0.0056 -DE/DX = 0.0 ! ! D62 D(2,5,9,11) 111.1199 -DE/DX = 0.0 ! ! D63 D(2,5,9,13) -69.0457 -DE/DX = 0.0 ! ! D64 D(6,5,9,11) -0.5629 -DE/DX = 0.0 ! ! D65 D(6,5,9,13) 179.2714 -DE/DX = 0.0 ! ! D66 D(18,5,9,11) -153.634 -DE/DX = 0.0 ! ! D67 D(18,5,9,13) 26.2003 -DE/DX = 0.0 ! ! D68 D(4,6,10,11) -111.1097 -DE/DX = 0.0 ! ! D69 D(4,6,10,12) 69.0626 -DE/DX = 0.0 ! ! D70 D(5,6,10,11) 0.5687 -DE/DX = 0.0 ! ! D71 D(5,6,10,12) -179.259 -DE/DX = 0.0 ! ! D72 D(19,6,10,11) 153.6449 -DE/DX = 0.0 ! ! D73 D(19,6,10,12) -26.1829 -DE/DX = 0.0 ! ! D74 D(4,7,8,2) -0.0071 -DE/DX = 0.0 ! ! D75 D(4,7,8,22) 119.646 -DE/DX = 0.0 ! ! D76 D(4,7,8,23) -124.0825 -DE/DX = 0.0 ! ! D77 D(20,7,8,2) -119.6598 -DE/DX = 0.0 ! ! D78 D(20,7,8,22) -0.0067 -DE/DX = 0.0 ! ! D79 D(20,7,8,23) 116.2648 -DE/DX = 0.0 ! ! D80 D(21,7,8,2) 124.0708 -DE/DX = 0.0 ! ! D81 D(21,7,8,22) -116.2761 -DE/DX = 0.0 ! ! D82 D(21,7,8,23) -0.0046 -DE/DX = 0.0 ! ! D83 D(5,9,11,10) 0.9187 -DE/DX = 0.0 ! ! D84 D(13,9,11,10) -178.9505 -DE/DX = 0.0 ! ! D85 D(6,10,11,9) -0.9208 -DE/DX = 0.0 ! ! D86 D(12,10,11,9) 178.9431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RAM1|ZDO|C10H10O3|JX1011|03-Dec-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||[ No Title]||0,1|C,0.4795000258,2.0132694778,0.506187975|C,0.7554819593, 1.3471745516,-0.6873269946|C,0.3377225452,1.2508859735,1.6679225074|C, 0.4803625517,-0.1325534002,1.567502535|C,-1.2091354642,0.426877131,-0. 7490269571|C,-1.352387776,-0.3425827431,0.4239186459|C,1.4529260406,-0 .7056493093,0.5953623163|C,1.6074542389,0.125191603,-0.6705545006|C,-1 .0010986714,-0.5271429696,-1.8721199746|C,-1.232773338,-1.7710547924,0 .0241089138|O,-1.0084820935,-1.842663451,-1.3657028582|O,-1.2877986802 ,-2.8377348644,0.6147568205|O,-0.8366803861,-0.4162935711,-3.076437319 8|H,0.2210411385,3.0819443028,0.5071167717|H,0.6967305452,1.8789936491 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6,0.00000244,0.00000054,0.00000341,0.00000126,0.00000151,-0.00000253,0 .00000295,0.00000251,-0.00000278,0.00000301,-0.00000075|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 18:22:35 2013.