Entering Link 1 = C:\G09W\l1.exe PID= 560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\endo-exo\exo_opt1.chk ---------------------------------------------------- # 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=2/1,2,3; 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=1,7=6,13=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=20/3(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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- exo_opt1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.34305 0.67153 -0.66062 H 3.13369 1.31544 -1.05456 C 2.34282 -0.67253 -0.6602 H 3.13324 -1.31692 -1.05382 C 1.12317 1.28931 -0.03342 H 1.151 2.40701 -0.04806 C 1.12273 -1.28954 -0.03269 H 1.15008 -2.40726 -0.04669 C 1.02823 0.763 1.40552 H 0.09276 1.15442 1.88251 H 1.89674 1.15165 1.99472 C 1.02758 -0.76238 1.40589 H 1.89537 -1.1515 1.99584 H 0.09147 -1.15274 1.8826 C -0.66439 0.76928 -1.19893 H -0.63332 1.17589 -2.24314 C -0.66458 -0.78004 -1.19876 H -0.63301 -1.18697 -2.24278 O -2.72308 -0.00507 -0.23994 C -1.98779 1.13785 -0.56986 C -1.9881 -1.14818 -0.5698 O -2.52614 2.20361 -0.31996 O -2.52674 -2.21381 -0.31995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3441 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5044 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.5044 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5351 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1964 calculate D2E/DX2 analytically ! ! R9 R(5,16) 2.8251 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.7023 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1181 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.5351 calculate D2E/DX2 analytically ! ! R13 R(7,17) 2.194 calculate D2E/DX2 analytically ! ! R14 R(7,18) 2.8245 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.6959 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1206 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.1192 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5254 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1192 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.1207 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.121 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.5493 calculate D2E/DX2 analytically ! ! R23 R(15,20) 1.5109 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.121 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.5109 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3985 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.3985 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.2199 calculate D2E/DX2 analytically ! ! R29 R(21,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.1064 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6601 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.2295 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 126.1045 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 114.231 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 119.6605 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.635 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 107.467 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 109.9672 calculate D2E/DX2 analytically ! ! A10 A(1,5,16) 99.2985 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 110.887 calculate D2E/DX2 analytically ! ! A12 A(6,5,16) 92.6002 calculate D2E/DX2 analytically ! ! A13 A(9,5,15) 111.4621 calculate D2E/DX2 analytically ! ! A14 A(9,5,16) 132.9187 calculate D2E/DX2 analytically ! ! A15 A(3,7,8) 112.6397 calculate D2E/DX2 analytically ! ! A16 A(3,7,12) 107.4773 calculate D2E/DX2 analytically ! ! A17 A(3,7,17) 110.1053 calculate D2E/DX2 analytically ! ! A18 A(3,7,18) 99.373 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 110.8878 calculate D2E/DX2 analytically ! ! A20 A(8,7,18) 92.3901 calculate D2E/DX2 analytically ! ! A21 A(12,7,17) 111.5813 calculate D2E/DX2 analytically ! ! A22 A(12,7,18) 133.0228 calculate D2E/DX2 analytically ! ! A23 A(5,9,10) 109.3204 calculate D2E/DX2 analytically ! ! A24 A(5,9,11) 109.0519 calculate D2E/DX2 analytically ! ! A25 A(5,9,12) 110.0662 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 107.6032 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 110.4156 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 110.333 calculate D2E/DX2 analytically ! ! A29 A(7,12,9) 110.0695 calculate D2E/DX2 analytically ! ! A30 A(7,12,13) 109.0588 calculate D2E/DX2 analytically ! ! A31 A(7,12,14) 109.3167 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 110.3338 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 110.4125 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.5989 calculate D2E/DX2 analytically ! ! A35 A(5,15,17) 103.6979 calculate D2E/DX2 analytically ! ! A36 A(5,15,20) 115.7314 calculate D2E/DX2 analytically ! ! A37 A(6,15,16) 99.1061 calculate D2E/DX2 analytically ! ! A38 A(6,15,17) 127.3072 calculate D2E/DX2 analytically ! ! A39 A(6,15,20) 105.2635 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 111.2737 calculate D2E/DX2 analytically ! ! A41 A(16,15,20) 108.8817 calculate D2E/DX2 analytically ! ! A42 A(17,15,20) 104.11 calculate D2E/DX2 analytically ! ! A43 A(7,17,15) 103.4258 calculate D2E/DX2 analytically ! ! A44 A(7,17,21) 115.8341 calculate D2E/DX2 analytically ! ! A45 A(8,17,15) 127.1245 calculate D2E/DX2 analytically ! ! A46 A(8,17,18) 99.2029 calculate D2E/DX2 analytically ! ! A47 A(8,17,21) 105.3475 calculate D2E/DX2 analytically ! ! A48 A(15,17,18) 111.2792 calculate D2E/DX2 analytically ! ! A49 A(15,17,21) 104.1113 calculate D2E/DX2 analytically ! ! A50 A(18,17,21) 108.9004 calculate D2E/DX2 analytically ! ! A51 A(20,19,21) 109.6365 calculate D2E/DX2 analytically ! ! A52 A(15,20,19) 111.0621 calculate D2E/DX2 analytically ! ! A53 A(15,20,22) 133.2309 calculate D2E/DX2 analytically ! ! A54 A(19,20,22) 115.6987 calculate D2E/DX2 analytically ! ! A55 A(17,21,19) 111.0637 calculate D2E/DX2 analytically ! ! A56 A(17,21,23) 133.2269 calculate D2E/DX2 analytically ! ! A57 A(19,21,23) 115.701 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0051 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 179.2638 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.2659 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0029 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.6908 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -121.7318 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 116.7728 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,16) 97.472 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -179.9964 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,9) 57.581 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,15) -63.9143 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,16) -83.2152 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,8) 179.9901 calculate D2E/DX2 analytically ! ! D14 D(1,3,7,12) -57.5761 calculate D2E/DX2 analytically ! ! D15 D(1,3,7,17) 64.153 calculate D2E/DX2 analytically ! ! D16 D(1,3,7,18) 83.4073 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,8) -0.6897 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,12) 121.7441 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,17) -116.5268 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,18) -97.2726 calculate D2E/DX2 analytically ! ! D21 D(1,5,9,10) -176.4954 calculate D2E/DX2 analytically ! ! D22 D(1,5,9,11) 66.1098 calculate D2E/DX2 analytically ! ! D23 D(1,5,9,12) -55.0559 calculate D2E/DX2 analytically ! ! D24 D(6,5,9,10) 60.0058 calculate D2E/DX2 analytically ! ! D25 D(6,5,9,11) -57.3889 calculate D2E/DX2 analytically ! ! D26 D(6,5,9,12) -178.5547 calculate D2E/DX2 analytically ! ! D27 D(15,5,9,10) -55.9401 calculate D2E/DX2 analytically ! ! D28 D(15,5,9,11) -173.3348 calculate D2E/DX2 analytically ! ! D29 D(15,5,9,12) 65.4994 calculate D2E/DX2 analytically ! ! D30 D(16,5,9,10) -54.9012 calculate D2E/DX2 analytically ! ! D31 D(16,5,9,11) -172.2959 calculate D2E/DX2 analytically ! ! D32 D(16,5,9,12) 66.5383 calculate D2E/DX2 analytically ! ! D33 D(1,5,15,17) 57.4448 calculate D2E/DX2 analytically ! ! D34 D(1,5,15,20) 170.7737 calculate D2E/DX2 analytically ! ! D35 D(9,5,15,17) -61.6323 calculate D2E/DX2 analytically ! ! D36 D(9,5,15,20) 51.6966 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,9) 55.0172 calculate D2E/DX2 analytically ! ! D38 D(3,7,12,13) -66.1561 calculate D2E/DX2 analytically ! ! D39 D(3,7,12,14) 176.4525 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,9) 178.5291 calculate D2E/DX2 analytically ! ! D41 D(8,7,12,13) 57.3559 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,14) -60.0355 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,9) -65.7864 calculate D2E/DX2 analytically ! ! D44 D(17,7,12,13) 173.0404 calculate D2E/DX2 analytically ! ! D45 D(17,7,12,14) 55.649 calculate D2E/DX2 analytically ! ! D46 D(18,7,12,9) -66.8126 calculate D2E/DX2 analytically ! ! D47 D(18,7,12,13) 172.0141 calculate D2E/DX2 analytically ! ! D48 D(18,7,12,14) 54.6227 calculate D2E/DX2 analytically ! ! D49 D(3,7,17,15) -57.5493 calculate D2E/DX2 analytically ! ! D50 D(3,7,17,21) -170.7567 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,15) 61.7072 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,21) -51.5002 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0261 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 120.4334 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -120.7531 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 120.8099 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -118.7828 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0306 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -120.3699 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0374 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 118.8508 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0121 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,8) -0.7036 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,18) -121.3723 calculate D2E/DX2 analytically ! ! D65 D(5,15,17,21) 121.476 calculate D2E/DX2 analytically ! ! D66 D(6,15,17,7) 0.7394 calculate D2E/DX2 analytically ! ! D67 D(6,15,17,8) 0.0237 calculate D2E/DX2 analytically ! ! D68 D(6,15,17,18) -120.645 calculate D2E/DX2 analytically ! ! D69 D(6,15,17,21) 122.2032 calculate D2E/DX2 analytically ! ! D70 D(16,15,17,7) 121.4172 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,8) 120.7015 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,18) 0.0328 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,21) -117.119 calculate D2E/DX2 analytically ! ! D74 D(20,15,17,7) -121.4565 calculate D2E/DX2 analytically ! ! D75 D(20,15,17,8) -122.1722 calculate D2E/DX2 analytically ! ! D76 D(20,15,17,18) 117.1591 calculate D2E/DX2 analytically ! ! D77 D(20,15,17,21) 0.0073 calculate D2E/DX2 analytically ! ! D78 D(5,15,20,19) -113.8709 calculate D2E/DX2 analytically ! ! D79 D(5,15,20,22) 67.2556 calculate D2E/DX2 analytically ! ! D80 D(6,15,20,19) -136.537 calculate D2E/DX2 analytically ! ! D81 D(6,15,20,22) 44.5895 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,19) 117.9943 calculate D2E/DX2 analytically ! ! D83 D(16,15,20,22) -60.8792 calculate D2E/DX2 analytically ! ! D84 D(17,15,20,19) -0.7799 calculate D2E/DX2 analytically ! ! D85 D(17,15,20,22) -179.6534 calculate D2E/DX2 analytically ! ! D86 D(7,17,21,19) 113.5791 calculate D2E/DX2 analytically ! ! D87 D(7,17,21,23) -67.5477 calculate D2E/DX2 analytically ! ! D88 D(8,17,21,19) 136.3563 calculate D2E/DX2 analytically ! ! D89 D(8,17,21,23) -44.7704 calculate D2E/DX2 analytically ! ! D90 D(15,17,21,19) 0.7672 calculate D2E/DX2 analytically ! ! D91 D(15,17,21,23) 179.6404 calculate D2E/DX2 analytically ! ! D92 D(18,17,21,19) -118.023 calculate D2E/DX2 analytically ! ! D93 D(18,17,21,23) 60.8502 calculate D2E/DX2 analytically ! ! D94 D(21,19,20,15) 1.3047 calculate D2E/DX2 analytically ! ! D95 D(21,19,20,22) -179.6061 calculate D2E/DX2 analytically ! ! D96 D(20,19,21,17) -1.2996 calculate D2E/DX2 analytically ! ! D97 D(20,19,21,23) 179.6115 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 2.343049 0.671533 -0.660621 2 1 0 3.133693 1.315443 -1.054560 3 6 0 2.342825 -0.672528 -0.660201 4 1 0 3.133242 -1.316921 -1.053817 5 6 0 1.123175 1.289314 -0.033420 6 1 0 1.150999 2.407011 -0.048056 7 6 0 1.122735 -1.289544 -0.032686 8 1 0 1.150082 -2.407257 -0.046694 9 6 0 1.028230 0.762996 1.405520 10 1 0 0.092763 1.154415 1.882508 11 1 0 1.896740 1.151653 1.994725 12 6 0 1.027585 -0.762381 1.405889 13 1 0 1.895373 -1.151501 1.995842 14 1 0 0.091474 -1.152736 1.882596 15 6 0 -0.664392 0.769280 -1.198928 16 1 0 -0.633321 1.175892 -2.243139 17 6 0 -0.664576 -0.780036 -1.198758 18 1 0 -0.633005 -1.186970 -2.242782 19 8 0 -2.723084 -0.005069 -0.239938 20 6 0 -1.987789 1.137851 -0.569859 21 6 0 -1.988103 -1.148179 -0.569795 22 8 0 -2.526141 2.203612 -0.319958 23 8 0 -2.526739 -2.213813 -0.319953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093127 0.000000 3 C 1.344061 2.175550 0.000000 4 H 2.175536 2.632364 1.093131 0.000000 5 C 1.504370 2.255126 2.393580 3.445873 0.000000 6 H 2.192738 2.477024 3.358382 4.336878 1.118139 7 C 2.393594 3.445887 1.504361 2.255127 2.578858 8 H 3.358426 4.336934 2.192786 2.477105 3.696693 9 C 2.450725 3.284838 2.838325 3.847787 1.535113 10 H 3.429937 4.230786 3.855628 4.896327 2.179616 11 H 2.735062 3.294695 3.251962 4.112955 2.175023 12 C 2.838489 3.847967 2.450848 3.285036 2.508027 13 H 3.252793 4.113903 2.735725 3.295467 3.266768 14 H 3.855580 4.896313 3.430013 4.231055 3.270953 15 C 3.056801 3.839869 3.378223 4.335357 2.196416 16 H 3.408448 3.952543 3.844449 4.670717 2.825067 17 C 3.382669 4.340354 3.057132 3.838317 2.972587 18 H 3.848917 4.675678 3.409513 3.951600 3.754655 19 O 5.128398 6.058812 5.126944 6.056394 4.063469 20 C 4.356816 5.147432 4.694662 5.699568 3.160507 21 C 4.698774 5.704141 4.357906 5.146933 3.988623 22 O 5.115890 5.776003 5.665225 6.705320 3.773003 23 O 5.670635 6.710870 5.118982 5.777400 5.067136 6 7 8 9 10 6 H 0.000000 7 C 3.696695 0.000000 8 H 4.814268 1.118135 0.000000 9 C 2.197895 2.508044 3.489165 0.000000 10 H 2.532970 3.271352 4.186317 1.120636 0.000000 11 H 2.510977 3.266331 4.170219 1.119163 1.807467 12 C 3.489159 1.535074 2.197867 1.525377 2.185215 13 H 4.170686 2.175075 2.510843 2.183052 2.929078 14 H 4.185906 2.179568 2.533107 2.185210 2.307152 15 C 2.702280 2.965249 3.835407 3.106149 3.196383 16 H 3.085100 3.748094 4.565506 4.030378 4.189107 17 C 3.844177 2.194038 2.695938 3.468256 3.716162 18 H 4.573422 2.824477 3.080796 4.457822 4.798629 19 O 4.567654 4.059945 4.561717 4.167711 3.711896 20 C 3.425644 3.981979 4.763163 3.624777 3.216065 21 C 4.771325 3.160029 3.421566 4.080775 3.955468 22 O 3.692785 5.059542 5.903338 4.205497 3.579152 23 O 5.911996 3.775639 3.692032 4.947368 4.801831 11 12 13 14 15 11 H 0.000000 12 C 2.183045 0.000000 13 H 2.303155 1.119159 0.000000 14 H 2.929465 1.120683 1.807450 0.000000 15 C 4.111573 3.463213 4.521986 3.709619 0.000000 16 H 4.935715 4.453191 5.457107 4.792653 1.121015 17 C 4.526598 3.106107 4.110571 3.194567 1.549316 18 H 5.461248 4.031208 4.935574 4.188650 2.217551 19 O 5.260656 4.165307 5.257677 3.707294 2.399477 20 C 4.654766 4.075161 5.186801 3.947741 1.510944 21 C 5.192109 3.625815 4.654448 3.215413 2.413434 22 O 5.101594 4.940104 6.014109 4.792518 2.509184 23 O 6.020902 4.209323 5.103576 3.582198 3.624883 16 17 18 19 20 16 H 0.000000 17 C 2.217512 0.000000 18 H 2.362862 1.120972 0.000000 19 O 3.126434 2.399451 3.126772 0.000000 20 C 2.153113 2.413441 3.168423 1.398489 0.000000 21 C 3.168093 1.510909 2.153295 1.398464 2.286029 22 O 2.887490 3.624896 4.333274 2.218888 1.219886 23 O 4.332871 2.509116 2.887543 2.218896 3.403905 21 22 23 21 C 0.000000 22 O 3.403881 0.000000 23 O 1.219888 4.417425 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 2.556392 0.667593 -0.841973 2 1 0 3.283121 1.309412 -1.346809 3 6 0 2.552978 -0.676463 -0.840638 4 1 0 3.276411 -1.322941 -1.344271 5 6 0 1.441845 1.288600 -0.044940 6 1 0 1.469958 2.406219 -0.064193 7 6 0 1.435274 -1.290249 -0.042447 8 1 0 1.457596 -2.408030 -0.059535 9 6 0 1.555261 0.762954 1.392908 10 1 0 0.699788 1.156846 2.000230 11 1 0 2.500961 1.149625 1.849706 12 6 0 1.550985 -0.762416 1.394374 13 1 0 2.494196 -1.153518 1.852530 14 1 0 0.692941 -1.150295 2.002026 15 6 0 -0.497073 0.772667 -0.938612 16 1 0 -0.616746 1.178884 -1.976562 17 6 0 -0.500980 -0.776644 -0.937394 18 1 0 -0.622101 -1.183970 -1.974696 19 8 0 -2.396835 0.003737 0.309242 20 6 0 -1.714382 1.144722 -0.124556 21 6 0 -1.720215 -1.141299 -0.122939 22 8 0 -2.208231 2.211897 0.200055 23 8 0 -2.219513 -2.205513 0.203063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501391 0.6799743 0.5501068 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8344987801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.351143981806E-01 A.U. after 16 cycles Convg = 0.3892D-08 -V/T = 1.0008 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.04D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=2.98D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.53D-04 Max=7.86D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.22D-03 LinEq1: Iter= 4 NonCon= 67 RMS=2.52D-05 Max=2.44D-04 LinEq1: Iter= 5 NonCon= 35 RMS=4.36D-06 Max=6.56D-05 LinEq1: Iter= 6 NonCon= 0 RMS=8.27D-07 Max=9.10D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.52788 -1.44144 -1.43806 -1.36272 -1.20059 Alpha occ. eigenvalues -- -1.18053 -1.13365 -0.96867 -0.87580 -0.85429 Alpha occ. eigenvalues -- -0.83044 -0.78143 -0.66611 -0.66243 -0.65593 Alpha occ. eigenvalues -- -0.63919 -0.62661 -0.59762 -0.57520 -0.54926 Alpha occ. eigenvalues -- -0.54918 -0.53616 -0.52535 -0.51806 -0.50616 Alpha occ. eigenvalues -- -0.47507 -0.47306 -0.44962 -0.44519 -0.43317 Alpha occ. eigenvalues -- -0.42217 -0.41889 -0.37652 -0.36141 Alpha virt. eigenvalues -- -0.03216 -0.02431 0.02528 0.04811 0.05826 Alpha virt. eigenvalues -- 0.07126 0.10569 0.11101 0.11602 0.11631 Alpha virt. eigenvalues -- 0.11774 0.12230 0.12436 0.12730 0.13699 Alpha virt. eigenvalues -- 0.14156 0.14297 0.15151 0.15314 0.15386 Alpha virt. eigenvalues -- 0.15588 0.15832 0.16045 0.17233 0.18683 Alpha virt. eigenvalues -- 0.20196 0.23225 0.23659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154902 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154782 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851667 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.010226 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883827 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.010277 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884097 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.162389 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895097 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897320 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162253 13 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897269 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895132 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.193153 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859844 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.193022 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859623 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.257907 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.697801 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.697657 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265071 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264997 Mulliken atomic charges: 1 1 C -0.154902 2 H 0.148314 3 C -0.154782 4 H 0.148333 5 C -0.010226 6 H 0.116173 7 C -0.010277 8 H 0.115903 9 C -0.162389 10 H 0.104903 11 H 0.102680 12 C -0.162253 13 H 0.102731 14 H 0.104868 15 C -0.193153 16 H 0.140156 17 C -0.193022 18 H 0.140377 19 O -0.257907 20 C 0.302199 21 C 0.302343 22 O -0.265071 23 O -0.264997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006588 3 C -0.006449 5 C 0.105947 7 C 0.105627 9 C 0.045193 12 C 0.045346 15 C -0.052998 17 C -0.052645 19 O -0.257907 20 C 0.302199 21 C 0.302343 22 O -0.265071 23 O -0.264997 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.154902 2 H 0.148314 3 C -0.154782 4 H 0.148333 5 C -0.010226 6 H 0.116173 7 C -0.010277 8 H 0.115903 9 C -0.162389 10 H 0.104903 11 H 0.102680 12 C -0.162253 13 H 0.102731 14 H 0.104868 15 C -0.193153 16 H 0.140156 17 C -0.193022 18 H 0.140377 19 O -0.257907 20 C 0.302199 21 C 0.302343 22 O -0.265071 23 O -0.264997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006588 2 H 0.000000 3 C -0.006449 4 H 0.000000 5 C 0.105947 6 H 0.000000 7 C 0.105627 8 H 0.000000 9 C 0.045193 10 H 0.000000 11 H 0.000000 12 C 0.045346 13 H 0.000000 14 H 0.000000 15 C -0.052998 16 H 0.000000 17 C -0.052645 18 H 0.000000 19 O -0.257907 20 C 0.302199 21 C 0.302343 22 O -0.265071 23 O -0.264997 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6346 Y= -0.0114 Z= -1.7139 Tot= 6.8524 N-N= 4.528344987801D+02 E-N=-8.089280907074D+02 KE=-4.655496326884D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.473 0.161 99.962 4.029 0.014 49.814 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 -0.039316151 0.011154393 0.001766975 2 1 -0.000939618 0.000903612 -0.001763860 3 6 -0.039332493 -0.011111043 0.001717037 4 1 -0.000946628 -0.000908866 -0.001752323 5 6 0.001597582 0.002308095 -0.008393176 6 1 -0.012203742 -0.009335150 -0.008077062 7 6 0.001443726 -0.003060413 -0.008482264 8 1 -0.012013008 0.009285476 -0.007972811 9 6 -0.019949283 -0.003738730 -0.025160611 10 1 0.000421714 -0.000382876 0.000067948 11 1 0.000890394 0.001628380 -0.001958907 12 6 -0.019998940 0.003762248 -0.025147966 13 1 0.000895781 -0.001631264 -0.001977735 14 1 0.000442266 0.000391457 0.000062064 15 6 0.029122510 -0.039519280 0.023155160 16 1 0.016309110 0.005091253 0.016193097 17 6 0.029515090 0.040277035 0.023373852 18 1 0.016322680 -0.005099127 0.016211262 19 8 -0.000418277 -0.000018104 0.000321152 20 6 0.025897403 0.000288350 0.003460825 21 6 0.025883984 -0.000297863 0.003545726 22 8 -0.001817288 0.002223621 0.000415287 23 8 -0.001806812 -0.002211206 0.000396331 ------------------------------------------------------------------- Cartesian Forces: Max 0.040277035 RMS 0.014594961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037074693 RMS 0.008889104 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01333 -0.00258 0.00010 0.00185 0.00570 Eigenvalues --- 0.00657 0.00895 0.01036 0.01278 0.01585 Eigenvalues --- 0.01589 0.01741 0.01743 0.02188 0.02313 Eigenvalues --- 0.02527 0.02654 0.03031 0.03094 0.03257 Eigenvalues --- 0.03355 0.03820 0.04755 0.05276 0.05486 Eigenvalues --- 0.05638 0.06199 0.06583 0.06752 0.06846 Eigenvalues --- 0.07489 0.09296 0.10103 0.10202 0.10721 Eigenvalues --- 0.12041 0.14641 0.15662 0.16315 0.19325 Eigenvalues --- 0.24581 0.25365 0.25816 0.26286 0.28448 Eigenvalues --- 0.28560 0.29940 0.30805 0.32186 0.32288 Eigenvalues --- 0.32295 0.33370 0.36012 0.36653 0.37175 Eigenvalues --- 0.38117 0.38663 0.41193 0.43651 0.56576 Eigenvalues --- 0.68958 1.18791 1.19564 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 R10 1 0.46961 0.46905 0.32441 0.32304 0.29716 R15 R22 D76 D73 D6 1 0.29518 -0.07840 0.07525 -0.07524 -0.07303 RFO step: Lambda0=4.439268835D-02 Lambda=-6.85514540D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02609654 RMS(Int)= 0.00070194 Iteration 2 RMS(Cart)= 0.00074139 RMS(Int)= 0.00039950 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00039950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06571 0.00049 0.00000 0.00264 0.00264 2.06835 R2 2.53991 0.00805 0.00000 0.01255 0.01296 2.55286 R3 2.84285 -0.03428 0.00000 -0.04663 -0.04616 2.79669 R4 2.06572 0.00048 0.00000 0.00246 0.00246 2.06818 R5 2.84283 -0.03429 0.00000 -0.03774 -0.03787 2.80496 R6 2.11298 0.00024 0.00000 -0.00592 -0.00606 2.10692 R7 2.90094 -0.02266 0.00000 -0.02615 -0.02583 2.87512 R8 4.15062 -0.03703 0.00000 0.16306 0.16261 4.31324 R9 5.33860 -0.02666 0.00000 0.11529 0.11529 5.45389 R10 5.10657 -0.02024 0.00000 0.12055 0.12090 5.22747 R11 2.11297 0.00009 0.00000 -0.00154 -0.00136 2.11160 R12 2.90087 -0.02270 0.00000 -0.01920 -0.01939 2.88148 R13 4.14613 -0.03707 0.00000 0.01541 0.01557 4.16170 R14 5.33749 -0.02673 0.00000 -0.02135 -0.02150 5.31598 R15 5.09458 -0.02009 0.00000 -0.00238 -0.00261 5.09198 R16 2.11770 -0.00046 0.00000 0.00048 0.00048 2.11817 R17 2.11491 0.00023 0.00000 0.00274 0.00274 2.11765 R18 2.88254 0.00193 0.00000 0.00190 0.00209 2.88464 R19 2.11490 0.00022 0.00000 0.00210 0.00210 2.11700 R20 2.11778 -0.00048 0.00000 0.00025 0.00025 2.11803 R21 2.11841 0.00655 0.00000 -0.00379 -0.00381 2.11460 R22 2.92778 -0.03551 0.00000 -0.06104 -0.06162 2.86617 R23 2.85527 -0.01768 0.00000 -0.01477 -0.01465 2.84062 R24 2.11833 0.00664 0.00000 -0.00009 0.00002 2.11835 R25 2.85520 -0.01763 0.00000 -0.00838 -0.00849 2.84672 R26 2.64276 -0.00301 0.00000 0.00612 0.00617 2.64893 R27 2.64271 -0.00301 0.00000 0.00208 0.00199 2.64470 R28 2.30525 0.00283 0.00000 0.00087 0.00087 2.30612 R29 2.30525 0.00281 0.00000 0.00080 0.00080 2.30605 A1 2.20097 -0.00048 0.00000 -0.01342 -0.01353 2.18745 A2 2.08846 -0.00197 0.00000 0.00359 0.00348 2.09195 A3 1.99368 0.00243 0.00000 0.01000 0.01011 2.00379 A4 2.20094 -0.00046 0.00000 -0.01425 -0.01405 2.18689 A5 1.99371 0.00241 0.00000 0.01261 0.01217 2.00588 A6 2.08847 -0.00197 0.00000 0.00175 0.00195 2.09042 A7 1.96585 -0.00249 0.00000 0.02869 0.02675 1.99260 A8 1.87565 0.01201 0.00000 0.04207 0.04015 1.91580 A9 1.91929 -0.01013 0.00000 -0.04515 -0.04450 1.87479 A10 1.73309 -0.00932 0.00000 -0.03420 -0.03395 1.69914 A11 1.93534 0.00372 0.00000 0.02998 0.02836 1.96370 A12 1.61618 0.00339 0.00000 -0.01607 -0.01552 1.60066 A13 1.94538 -0.01229 0.00000 -0.04447 -0.04394 1.90145 A14 2.31987 -0.00957 0.00000 -0.05021 -0.04975 2.27012 A15 1.96593 -0.00252 0.00000 0.00916 0.00885 1.97478 A16 1.87583 0.01206 0.00000 0.03111 0.02989 1.90573 A17 1.92170 -0.01019 0.00000 -0.02281 -0.02223 1.89947 A18 1.73439 -0.00935 0.00000 -0.01792 -0.01739 1.71700 A19 1.93536 0.00367 0.00000 0.01260 0.01231 1.94767 A20 1.61251 0.00347 0.00000 -0.02018 -0.02019 1.59232 A21 1.94746 -0.01234 0.00000 -0.02334 -0.02282 1.92464 A22 2.32169 -0.00959 0.00000 -0.01840 -0.01811 2.30358 A23 1.90800 0.00039 0.00000 0.00360 0.00347 1.91147 A24 1.90332 -0.00242 0.00000 -0.00651 -0.00643 1.89689 A25 1.92102 0.00114 0.00000 0.00765 0.00770 1.92872 A26 1.87803 0.00049 0.00000 -0.00100 -0.00098 1.87705 A27 1.92712 0.00241 0.00000 0.00115 0.00120 1.92832 A28 1.92567 -0.00207 0.00000 -0.00515 -0.00527 1.92040 A29 1.92107 0.00109 0.00000 0.01078 0.01030 1.93137 A30 1.90344 -0.00244 0.00000 -0.00594 -0.00586 1.89758 A31 1.90794 0.00043 0.00000 0.00077 0.00095 1.90889 A32 1.92569 -0.00203 0.00000 -0.00703 -0.00696 1.91873 A33 1.92706 0.00241 0.00000 0.00119 0.00138 1.92844 A34 1.87795 0.00048 0.00000 -0.00009 -0.00017 1.87778 A35 1.80987 0.00554 0.00000 -0.00834 -0.00870 1.80117 A36 2.01989 -0.01300 0.00000 -0.03073 -0.03054 1.98935 A37 1.72973 -0.00142 0.00000 -0.01998 -0.01951 1.71022 A38 2.22193 0.00635 0.00000 -0.01815 -0.01841 2.20352 A39 1.83720 -0.01210 0.00000 -0.02243 -0.02241 1.81479 A40 1.94209 0.00010 0.00000 0.02890 0.02842 1.97051 A41 1.90034 0.00088 0.00000 0.02397 0.02297 1.92331 A42 1.81706 0.00505 0.00000 0.01244 0.01223 1.82929 A43 1.80512 0.00571 0.00000 0.02208 0.02183 1.82695 A44 2.02169 -0.01300 0.00000 -0.03866 -0.03878 1.98291 A45 2.21874 0.00648 0.00000 0.02293 0.02273 2.24147 A46 1.73142 -0.00151 0.00000 -0.03132 -0.03111 1.70031 A47 1.83866 -0.01209 0.00000 -0.03647 -0.03649 1.80217 A48 1.94219 0.00018 0.00000 0.01638 0.01603 1.95822 A49 1.81708 0.00494 0.00000 0.00936 0.00980 1.82688 A50 1.90067 0.00086 0.00000 0.01909 0.01836 1.91903 A51 1.91352 -0.00758 0.00000 -0.00854 -0.00867 1.90485 A52 1.93840 -0.00122 0.00000 -0.00680 -0.00669 1.93171 A53 2.32532 0.00120 0.00000 0.00781 0.00775 2.33307 A54 2.01932 0.00001 0.00000 -0.00091 -0.00097 2.01835 A55 1.93843 -0.00117 0.00000 -0.00650 -0.00672 1.93171 A56 2.32525 0.00116 0.00000 0.00430 0.00441 2.32965 A57 2.01936 -0.00001 0.00000 0.00224 0.00235 2.02171 D1 -0.00009 -0.00001 0.00000 0.00785 0.00778 0.00769 D2 3.12874 -0.00175 0.00000 0.01765 0.01721 -3.13723 D3 -3.12878 0.00171 0.00000 -0.00801 -0.00786 -3.13664 D4 0.00005 -0.00003 0.00000 0.00179 0.00158 0.00163 D5 0.01206 0.00117 0.00000 0.02391 0.02451 0.03656 D6 -2.12462 -0.01025 0.00000 -0.06127 -0.06214 -2.18676 D7 2.03807 0.00328 0.00000 -0.00645 -0.00662 2.03145 D8 1.70121 0.00029 0.00000 -0.00271 -0.00281 1.69840 D9 -3.14153 -0.00042 0.00000 0.03851 0.03907 -3.10245 D10 1.00498 -0.01184 0.00000 -0.04666 -0.04757 0.95740 D11 -1.11552 0.00168 0.00000 0.00815 0.00795 -1.10757 D12 -1.45238 -0.00130 0.00000 0.01189 0.01176 -1.44062 D13 3.14142 0.00048 0.00000 0.00217 0.00234 -3.13942 D14 -1.00489 0.01185 0.00000 0.04545 0.04590 -0.95899 D15 1.11968 -0.00175 0.00000 0.02279 0.02305 1.14273 D16 1.45573 0.00129 0.00000 0.03036 0.03051 1.48624 D17 -0.01204 -0.00113 0.00000 0.01114 0.01108 -0.00096 D18 2.12484 0.01024 0.00000 0.05442 0.05463 2.17947 D19 -2.03378 -0.00336 0.00000 0.03176 0.03179 -2.00199 D20 -1.69773 -0.00032 0.00000 0.03934 0.03925 -1.65848 D21 -3.08043 0.00777 0.00000 0.04170 0.04244 -3.03798 D22 1.15383 0.00835 0.00000 0.04457 0.04533 1.19917 D23 -0.96091 0.01172 0.00000 0.05029 0.05115 -0.90976 D24 1.04730 0.00052 0.00000 -0.04084 -0.04147 1.00583 D25 -1.00163 0.00110 0.00000 -0.03796 -0.03858 -1.04021 D26 -3.11637 0.00448 0.00000 -0.03224 -0.03277 3.13405 D27 -0.97634 -0.00431 0.00000 -0.01337 -0.01325 -0.98959 D28 -3.02526 -0.00373 0.00000 -0.01049 -0.01036 -3.03562 D29 1.14318 -0.00036 0.00000 -0.00477 -0.00455 1.13864 D30 -0.95821 -0.00126 0.00000 -0.00821 -0.00832 -0.96653 D31 -3.00713 -0.00068 0.00000 -0.00534 -0.00543 -3.01256 D32 1.16131 0.00270 0.00000 0.00038 0.00039 1.16170 D33 1.00260 -0.00087 0.00000 0.00018 0.00060 1.00320 D34 2.98056 0.00256 0.00000 -0.00461 -0.00408 2.97648 D35 -1.07569 -0.00145 0.00000 0.00533 0.00466 -1.07103 D36 0.90228 0.00198 0.00000 0.00054 -0.00002 0.90225 D37 0.96023 -0.01174 0.00000 -0.03831 -0.03881 0.92142 D38 -1.15464 -0.00837 0.00000 -0.03258 -0.03289 -1.18753 D39 3.07968 -0.00779 0.00000 -0.02950 -0.02987 3.04981 D40 3.11592 -0.00453 0.00000 0.00173 0.00164 3.11756 D41 1.00105 -0.00115 0.00000 0.00746 0.00756 1.00861 D42 -1.04782 -0.00058 0.00000 0.01054 0.01059 -1.03723 D43 -1.14819 0.00043 0.00000 -0.01629 -0.01662 -1.16481 D44 3.02012 0.00381 0.00000 -0.01056 -0.01070 3.00943 D45 0.97126 0.00439 0.00000 -0.00748 -0.00768 0.96358 D46 -1.16610 -0.00267 0.00000 -0.03122 -0.03099 -1.19709 D47 3.00221 0.00071 0.00000 -0.02549 -0.02507 2.97714 D48 0.95335 0.00128 0.00000 -0.02241 -0.02205 0.93130 D49 -1.00442 0.00092 0.00000 -0.00028 -0.00001 -1.00444 D50 -2.98027 -0.00254 0.00000 -0.00739 -0.00677 -2.98703 D51 1.07699 0.00140 0.00000 0.00868 0.00859 1.08558 D52 -0.89885 -0.00207 0.00000 0.00157 0.00183 -0.89701 D53 0.00046 0.00003 0.00000 -0.01126 -0.01108 -0.01062 D54 2.10196 -0.00361 0.00000 -0.01622 -0.01624 2.08572 D55 -2.10754 -0.00278 0.00000 -0.02001 -0.01995 -2.12749 D56 2.10853 0.00281 0.00000 -0.00104 -0.00087 2.10766 D57 -2.07315 -0.00083 0.00000 -0.00600 -0.00604 -2.07919 D58 0.00053 0.00001 0.00000 -0.00979 -0.00975 -0.00921 D59 -2.10085 0.00363 0.00000 -0.00479 -0.00463 -2.10548 D60 0.00065 -0.00001 0.00000 -0.00975 -0.00980 -0.00915 D61 2.07434 0.00082 0.00000 -0.01354 -0.01351 2.06083 D62 0.00021 0.00001 0.00000 -0.00375 -0.00370 -0.00349 D63 -0.01228 -0.00227 0.00000 -0.00704 -0.00709 -0.01937 D64 -2.11835 -0.00598 0.00000 0.00247 0.00252 -2.11582 D65 2.12016 -0.00988 0.00000 -0.03320 -0.03318 2.08697 D66 0.01290 0.00229 0.00000 -0.00514 -0.00496 0.00795 D67 0.00041 0.00001 0.00000 -0.00844 -0.00834 -0.00793 D68 -2.10565 -0.00370 0.00000 0.00107 0.00127 -2.10438 D69 2.13285 -0.00759 0.00000 -0.03459 -0.03443 2.09842 D70 2.11913 0.00595 0.00000 -0.02024 -0.02041 2.09872 D71 2.10664 0.00367 0.00000 -0.02353 -0.02380 2.08284 D72 0.00057 -0.00004 0.00000 -0.01402 -0.01418 -0.01361 D73 -2.04411 -0.00393 0.00000 -0.04969 -0.04989 -2.09400 D74 -2.11982 0.00990 0.00000 0.02893 0.02904 -2.09078 D75 -2.13231 0.00762 0.00000 0.02564 0.02565 -2.10666 D76 2.04481 0.00391 0.00000 0.03515 0.03526 2.08008 D77 0.00013 0.00001 0.00000 -0.00052 -0.00044 -0.00031 D78 -1.98742 -0.00327 0.00000 0.01634 0.01661 -1.97081 D79 1.17383 -0.00280 0.00000 0.00932 0.00954 1.18337 D80 -2.38302 -0.00288 0.00000 0.02781 0.02780 -2.35523 D81 0.77823 -0.00240 0.00000 0.02078 0.02072 0.79896 D82 2.05939 0.00359 0.00000 0.05083 0.05110 2.11049 D83 -1.06254 0.00406 0.00000 0.04380 0.04403 -1.01851 D84 -0.01361 0.00038 0.00000 -0.00060 -0.00079 -0.01440 D85 -3.13554 0.00086 0.00000 -0.00763 -0.00786 3.13978 D86 1.98233 0.00341 0.00000 0.01571 0.01528 1.99760 D87 -1.17893 0.00290 0.00000 0.01810 0.01778 -1.16115 D88 2.37987 0.00296 0.00000 0.01221 0.01221 2.39208 D89 -0.78139 0.00245 0.00000 0.01460 0.01472 -0.76667 D90 0.01339 -0.00041 0.00000 0.00152 0.00158 0.01497 D91 3.13532 -0.00092 0.00000 0.00391 0.00408 3.13940 D92 -2.05989 -0.00363 0.00000 -0.03148 -0.03174 -2.09163 D93 1.06204 -0.00414 0.00000 -0.02909 -0.02924 1.03280 D94 0.02277 -0.00081 0.00000 0.00141 0.00162 0.02439 D95 -3.13472 -0.00118 0.00000 0.00721 0.00742 -3.12730 D96 -0.02268 0.00082 0.00000 -0.00177 -0.00192 -0.02460 D97 3.13481 0.00122 0.00000 -0.00375 -0.00399 3.13083 Item Value Threshold Converged? Maximum Force 0.037075 0.000450 NO RMS Force 0.008889 0.000300 NO Maximum Displacement 0.115615 0.001800 NO RMS Displacement 0.026044 0.001200 NO Predicted change in Energy=-5.902412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340496 0.678098 -0.656454 2 1 0 3.131898 1.303512 -1.081329 3 6 0 2.319976 -0.672592 -0.670326 4 1 0 3.095699 -1.312464 -1.102303 5 6 0 1.172004 1.310226 -0.004321 6 1 0 1.180453 2.424743 -0.033618 7 6 0 1.129157 -1.286782 -0.031630 8 1 0 1.143750 -2.403793 -0.057792 9 6 0 1.013736 0.765800 1.407539 10 1 0 0.068119 1.164100 1.858712 11 1 0 1.867714 1.134700 2.032367 12 6 0 0.997304 -0.760529 1.393406 13 1 0 1.848941 -1.157348 2.003527 14 1 0 0.047511 -1.146897 1.845995 15 6 0 -0.675098 0.754057 -1.224378 16 1 0 -0.625283 1.178378 -2.258605 17 6 0 -0.657827 -0.762457 -1.207130 18 1 0 -0.611963 -1.197241 -2.239344 19 8 0 -2.696369 -0.014434 -0.206273 20 6 0 -1.975243 1.130987 -0.570824 21 6 0 -1.952647 -1.151268 -0.542627 22 8 0 -2.511957 2.196663 -0.314850 23 8 0 -2.465558 -2.223394 -0.265826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094522 0.000000 3 C 1.350918 2.175576 0.000000 4 H 2.175190 2.616311 1.094434 0.000000 5 C 1.479944 2.236330 2.385995 3.432881 0.000000 6 H 2.187325 2.482538 3.361160 4.333241 1.114934 7 C 2.391339 3.438381 1.484321 2.239260 2.597505 8 H 3.359859 4.329489 2.180771 2.468219 3.714511 9 C 2.455210 3.312131 2.844778 3.866919 1.521446 10 H 3.424318 4.248531 3.852315 4.905835 2.170440 11 H 2.767990 3.364783 3.282590 4.162056 2.159380 12 C 2.841785 3.865368 2.452791 3.307032 2.504434 13 H 3.268944 4.149476 2.757962 3.350321 3.252480 14 H 3.853653 4.907868 3.423585 4.243975 3.274998 15 C 3.069547 3.849102 3.363446 4.301665 2.282466 16 H 3.407787 3.939295 3.824038 4.624612 2.886074 17 C 3.371703 4.318110 3.027134 3.795056 3.015136 18 H 3.839199 4.648791 3.366502 3.879806 3.803322 19 O 5.104143 6.039156 5.080574 6.002983 4.093877 20 C 4.340281 5.135491 4.659582 5.653970 3.202845 21 C 4.668042 5.671749 4.301249 5.081832 4.013997 22 O 5.095982 5.765267 5.630858 6.661821 3.801811 23 O 5.627558 6.666005 5.046775 5.697110 5.078063 6 7 8 9 10 6 H 0.000000 7 C 3.711880 0.000000 8 H 4.828736 1.117413 0.000000 9 C 2.203819 2.509507 3.494341 0.000000 10 H 2.531288 3.272005 4.190445 1.120888 0.000000 11 H 2.530777 3.266362 4.172987 1.120613 1.808193 12 C 3.495125 1.524813 2.197211 1.526483 2.187256 13 H 4.174712 2.162570 2.509971 2.179741 2.929406 14 H 4.192030 2.171405 2.530994 2.187292 2.311124 15 C 2.766256 2.973720 3.826375 3.127186 3.197804 16 H 3.124847 3.756926 4.561251 4.036981 4.175322 17 C 3.861948 2.202278 2.694557 3.459218 3.692967 18 H 4.603992 2.813098 3.049175 4.449290 4.778337 19 O 4.583573 4.035347 4.525218 4.120441 3.646300 20 C 3.452652 3.971604 4.741939 3.602954 3.174755 21 C 4.781554 3.126820 3.375138 4.034566 3.900109 22 O 3.710121 5.047010 5.881706 4.176661 3.528080 23 O 5.912063 3.722106 3.619796 4.882717 4.733740 11 12 13 14 15 11 H 0.000000 12 C 2.181233 0.000000 13 H 2.292306 1.120268 0.000000 14 H 2.924646 1.120814 1.808335 0.000000 15 C 4.149358 3.455965 4.521462 3.682795 0.000000 16 H 4.962800 4.441772 5.453731 4.765218 1.118998 17 C 4.524588 3.082572 4.092449 3.157034 1.516710 18 H 5.462075 3.997165 4.905058 4.138530 2.200387 19 O 5.211801 4.093758 5.181633 3.608761 2.390116 20 C 4.641652 4.033865 5.146664 3.888612 1.503192 21 C 5.143092 3.550086 4.575479 3.115472 2.393152 22 O 5.081211 4.896737 5.970067 4.732813 2.506473 23 O 5.944387 4.109068 4.990122 3.454584 3.604134 16 17 18 19 20 16 H 0.000000 17 C 2.207601 0.000000 18 H 2.375735 1.120985 0.000000 19 O 3.150281 2.391006 3.142795 0.000000 20 C 2.161769 2.392823 3.172245 1.401753 0.000000 21 C 3.183352 1.506418 2.162960 1.399517 2.282541 22 O 2.893895 3.604213 4.339613 2.221429 1.220348 23 O 4.350844 2.507645 2.895441 2.221785 3.403720 21 22 23 21 C 0.000000 22 O 3.401963 0.000000 23 O 1.220308 4.420573 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 2.551584 0.675377 -0.820697 2 1 0 3.279553 1.301128 -1.346507 3 6 0 2.523124 -0.675088 -0.841019 4 1 0 3.228758 -1.314469 -1.380518 5 6 0 1.487341 1.306767 -0.008927 6 1 0 1.496792 2.421435 -0.031337 7 6 0 1.429175 -1.289791 -0.048161 8 1 0 1.434869 -2.406618 -0.083877 9 6 0 1.523186 0.752279 1.407427 10 1 0 0.650831 1.150562 1.987735 11 1 0 2.457003 1.113381 1.910781 12 6 0 1.497931 -0.773831 1.385057 13 1 0 2.423872 -1.178302 1.868830 14 1 0 0.618023 -1.160184 1.961873 15 6 0 -0.513177 0.766462 -0.965823 16 1 0 -0.604802 1.198391 -1.994024 17 6 0 -0.500670 -0.750191 -0.961703 18 1 0 -0.599887 -1.177338 -1.993356 19 8 0 -2.377885 -0.002412 0.316499 20 6 0 -1.708787 1.143126 -0.136227 21 6 0 -1.693020 -1.139343 -0.127341 22 8 0 -2.200066 2.208764 0.198898 23 8 0 -2.167691 -2.211676 0.210213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2450883 0.6895412 0.5570800 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.7073037303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.290832888434E-01 A.U. after 14 cycles Convg = 0.4876D-08 -V/T = 1.0006 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 -0.031885598 0.008833715 0.001264647 2 1 -0.001134473 0.000555246 -0.002458363 3 6 -0.031983627 -0.008214762 0.001124099 4 1 -0.001169683 -0.000479728 -0.002508180 5 6 -0.000475751 0.002723421 -0.008976784 6 1 -0.011549876 -0.008243130 -0.007105552 7 6 -0.001621676 -0.005071959 -0.009894952 8 1 -0.011551629 0.008714205 -0.006964913 9 6 -0.017607367 -0.004158893 -0.021058743 10 1 0.000246419 -0.000523318 0.000218685 11 1 0.000626910 0.001557417 -0.001310551 12 6 -0.017636811 0.004616908 -0.020586670 13 1 0.000580127 -0.001583659 -0.001370098 14 1 0.000250959 0.000595899 0.000219037 15 6 0.026364134 -0.029882452 0.018834636 16 1 0.015966230 0.005110229 0.016059063 17 6 0.027599922 0.029976606 0.017836451 18 1 0.015985105 -0.004967499 0.016534538 19 8 -0.000279301 -0.000054713 0.000724935 20 6 0.021239207 0.001620074 0.004582153 21 6 0.020965075 -0.001124892 0.004439137 22 8 -0.001527556 0.001560055 0.000146587 23 8 -0.001400740 -0.001558771 0.000250839 ------------------------------------------------------------------- Cartesian Forces: Max 0.031983627 RMS 0.012290981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033036712 RMS 0.007550453 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01704 -0.00175 0.00010 0.00185 0.00572 Eigenvalues --- 0.00657 0.00895 0.01033 0.01279 0.01587 Eigenvalues --- 0.01591 0.01722 0.01742 0.02187 0.02307 Eigenvalues --- 0.02526 0.02647 0.03026 0.03093 0.03257 Eigenvalues --- 0.03355 0.03818 0.04725 0.05272 0.05482 Eigenvalues --- 0.05627 0.06207 0.06582 0.06751 0.06843 Eigenvalues --- 0.07454 0.09291 0.10101 0.10199 0.10715 Eigenvalues --- 0.12035 0.14639 0.15668 0.16309 0.19328 Eigenvalues --- 0.24577 0.25361 0.25814 0.26281 0.28437 Eigenvalues --- 0.28553 0.29943 0.30804 0.32185 0.32283 Eigenvalues --- 0.32295 0.33362 0.36012 0.36653 0.37173 Eigenvalues --- 0.38116 0.38659 0.41192 0.43645 0.56574 Eigenvalues --- 0.68906 1.18791 1.19563 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R10 R14 1 0.48406 0.44802 0.32643 0.30964 0.29184 R15 D73 D6 D76 D82 1 0.27209 -0.08621 -0.08348 0.08248 0.08044 RFO step: Lambda0=3.591370832D-02 Lambda=-5.93829448D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.02855207 RMS(Int)= 0.00076246 Iteration 2 RMS(Cart)= 0.00079657 RMS(Int)= 0.00042783 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00042783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06835 0.00045 0.00000 0.00253 0.00253 2.07088 R2 2.55286 0.00741 0.00000 0.01419 0.01461 2.56748 R3 2.79669 -0.02639 0.00000 -0.04423 -0.04374 2.75295 R4 2.06818 0.00044 0.00000 0.00236 0.00236 2.07054 R5 2.80496 -0.02653 0.00000 -0.03544 -0.03557 2.76939 R6 2.10692 0.00044 0.00000 -0.00631 -0.00642 2.10050 R7 2.87512 -0.01697 0.00000 -0.02253 -0.02219 2.85293 R8 4.31324 -0.03283 0.00000 0.16159 0.16109 4.47432 R9 5.45389 -0.02467 0.00000 0.10648 0.10653 5.56042 R10 5.22747 -0.01822 0.00000 0.12006 0.12038 5.34785 R11 2.11160 0.00009 0.00000 -0.00181 -0.00163 2.10997 R12 2.88148 -0.01712 0.00000 -0.01595 -0.01616 2.86532 R13 4.16170 -0.03304 0.00000 -0.00374 -0.00356 4.15814 R14 5.31598 -0.02499 0.00000 -0.04807 -0.04819 5.26779 R15 5.09198 -0.01849 0.00000 -0.02167 -0.02194 5.07004 R16 2.11817 -0.00031 0.00000 0.00056 0.00056 2.11873 R17 2.11765 0.00026 0.00000 0.00273 0.00273 2.12038 R18 2.88464 0.00172 0.00000 0.00106 0.00123 2.88586 R19 2.11700 0.00026 0.00000 0.00197 0.00197 2.11896 R20 2.11803 -0.00033 0.00000 0.00033 0.00033 2.11837 R21 2.11460 0.00514 0.00000 -0.00638 -0.00643 2.10817 R22 2.86617 -0.02750 0.00000 -0.05488 -0.05540 2.81077 R23 2.84062 -0.01326 0.00000 -0.01336 -0.01322 2.82740 R24 2.11835 0.00505 0.00000 -0.00234 -0.00225 2.11611 R25 2.84672 -0.01315 0.00000 -0.00596 -0.00606 2.84066 R26 2.64893 -0.00184 0.00000 0.00652 0.00654 2.65547 R27 2.64470 -0.00192 0.00000 0.00139 0.00126 2.64596 R28 2.30612 0.00206 0.00000 0.00062 0.00062 2.30674 R29 2.30605 0.00202 0.00000 0.00052 0.00052 2.30656 A1 2.18745 -0.00074 0.00000 -0.01462 -0.01471 2.17273 A2 2.09195 -0.00140 0.00000 0.00415 0.00404 2.09599 A3 2.00379 0.00215 0.00000 0.01042 0.01051 2.01430 A4 2.18689 -0.00071 0.00000 -0.01520 -0.01499 2.17190 A5 2.00588 0.00206 0.00000 0.01258 0.01210 2.01798 A6 2.09042 -0.00136 0.00000 0.00265 0.00286 2.09328 A7 1.99260 -0.00217 0.00000 0.02798 0.02590 2.01850 A8 1.91580 0.00975 0.00000 0.04058 0.03841 1.95420 A9 1.87479 -0.00880 0.00000 -0.04763 -0.04692 1.82786 A10 1.69914 -0.00808 0.00000 -0.03752 -0.03718 1.66195 A11 1.96370 0.00316 0.00000 0.02732 0.02546 1.98916 A12 1.60066 0.00290 0.00000 -0.01541 -0.01482 1.58584 A13 1.90145 -0.01066 0.00000 -0.04615 -0.04552 1.85593 A14 2.27012 -0.00834 0.00000 -0.05123 -0.05075 2.21937 A15 1.97478 -0.00190 0.00000 0.00962 0.00938 1.98416 A16 1.90573 0.00984 0.00000 0.02912 0.02785 1.93357 A17 1.89947 -0.00876 0.00000 -0.02206 -0.02147 1.87799 A18 1.71700 -0.00794 0.00000 -0.01795 -0.01741 1.69959 A19 1.94767 0.00322 0.00000 0.01091 0.01061 1.95828 A20 1.59232 0.00275 0.00000 -0.02196 -0.02194 1.57038 A21 1.92464 -0.01064 0.00000 -0.02195 -0.02139 1.90325 A22 2.30358 -0.00821 0.00000 -0.01531 -0.01498 2.28860 A23 1.91147 0.00037 0.00000 0.00337 0.00321 1.91469 A24 1.89689 -0.00202 0.00000 -0.00682 -0.00672 1.89017 A25 1.92872 0.00118 0.00000 0.00835 0.00839 1.93711 A26 1.87705 0.00036 0.00000 -0.00121 -0.00119 1.87586 A27 1.92832 0.00190 0.00000 0.00097 0.00104 1.92936 A28 1.92040 -0.00188 0.00000 -0.00505 -0.00518 1.91522 A29 1.93137 0.00110 0.00000 0.01074 0.01023 1.94160 A30 1.89758 -0.00200 0.00000 -0.00567 -0.00560 1.89197 A31 1.90889 0.00041 0.00000 0.00052 0.00074 1.90962 A32 1.91873 -0.00187 0.00000 -0.00689 -0.00680 1.91194 A33 1.92844 0.00193 0.00000 0.00107 0.00127 1.92971 A34 1.87778 0.00036 0.00000 -0.00020 -0.00029 1.87749 A35 1.80117 0.00460 0.00000 -0.01036 -0.01072 1.79045 A36 1.98935 -0.01142 0.00000 -0.03183 -0.03165 1.95770 A37 1.71022 -0.00144 0.00000 -0.02272 -0.02216 1.68806 A38 2.20352 0.00542 0.00000 -0.01986 -0.02012 2.18340 A39 1.81479 -0.01059 0.00000 -0.02383 -0.02384 1.79095 A40 1.97051 0.00046 0.00000 0.03115 0.03052 2.00103 A41 1.92331 0.00089 0.00000 0.02623 0.02505 1.94836 A42 1.82929 0.00411 0.00000 0.01154 0.01124 1.84053 A43 1.82695 0.00494 0.00000 0.02352 0.02325 1.85020 A44 1.98291 -0.01154 0.00000 -0.04060 -0.04070 1.94221 A45 2.24147 0.00575 0.00000 0.02602 0.02582 2.26730 A46 1.70031 -0.00166 0.00000 -0.03603 -0.03574 1.66457 A47 1.80217 -0.01065 0.00000 -0.03859 -0.03857 1.76360 A48 1.95822 0.00045 0.00000 0.01785 0.01741 1.97563 A49 1.82688 0.00404 0.00000 0.00851 0.00897 1.83585 A50 1.91903 0.00093 0.00000 0.02140 0.02058 1.93962 A51 1.90485 -0.00570 0.00000 -0.00724 -0.00738 1.89747 A52 1.93171 -0.00122 0.00000 -0.00649 -0.00632 1.92539 A53 2.33307 0.00117 0.00000 0.00779 0.00769 2.34076 A54 2.01835 0.00004 0.00000 -0.00123 -0.00132 2.01703 A55 1.93171 -0.00121 0.00000 -0.00644 -0.00663 1.92507 A56 2.32965 0.00114 0.00000 0.00369 0.00378 2.33343 A57 2.02171 0.00007 0.00000 0.00279 0.00289 2.02460 D1 0.00769 0.00002 0.00000 0.00886 0.00878 0.01647 D2 -3.13723 -0.00143 0.00000 0.01988 0.01942 -3.11781 D3 -3.13664 0.00143 0.00000 -0.00831 -0.00817 3.13838 D4 0.00163 -0.00001 0.00000 0.00271 0.00247 0.00410 D5 0.03656 0.00088 0.00000 0.02509 0.02568 0.06224 D6 -2.18676 -0.00985 0.00000 -0.06822 -0.06912 -2.25588 D7 2.03145 0.00262 0.00000 -0.00782 -0.00800 2.02346 D8 1.69840 0.00000 0.00000 -0.00458 -0.00467 1.69373 D9 -3.10245 -0.00044 0.00000 0.04128 0.04185 -3.06060 D10 0.95740 -0.01118 0.00000 -0.05203 -0.05294 0.90447 D11 -1.10757 0.00129 0.00000 0.00837 0.00818 -1.09939 D12 -1.44062 -0.00133 0.00000 0.01160 0.01151 -1.42911 D13 -3.13942 0.00068 0.00000 0.00444 0.00461 -3.13482 D14 -0.95899 0.01104 0.00000 0.04790 0.04830 -0.91070 D15 1.14273 -0.00130 0.00000 0.02534 0.02561 1.16835 D16 1.48624 0.00151 0.00000 0.03481 0.03495 1.52119 D17 -0.00096 -0.00067 0.00000 0.01476 0.01470 0.01374 D18 2.17947 0.00968 0.00000 0.05822 0.05839 2.23786 D19 -2.00199 -0.00266 0.00000 0.03566 0.03570 -1.96629 D20 -1.65848 0.00015 0.00000 0.04513 0.04504 -1.61344 D21 -3.03798 0.00753 0.00000 0.04651 0.04725 -2.99073 D22 1.19917 0.00805 0.00000 0.04996 0.05072 1.24989 D23 -0.90976 0.01093 0.00000 0.05539 0.05625 -0.85351 D24 1.00583 0.00004 0.00000 -0.04532 -0.04592 0.95991 D25 -1.04021 0.00055 0.00000 -0.04187 -0.04245 -1.08265 D26 3.13405 0.00343 0.00000 -0.03644 -0.03692 3.09713 D27 -0.98959 -0.00371 0.00000 -0.01463 -0.01455 -1.00414 D28 -3.03562 -0.00320 0.00000 -0.01117 -0.01108 -3.04670 D29 1.13864 -0.00032 0.00000 -0.00575 -0.00555 1.13309 D30 -0.96653 -0.00113 0.00000 -0.01005 -0.01012 -0.97665 D31 -3.01256 -0.00062 0.00000 -0.00660 -0.00665 -3.01921 D32 1.16170 0.00226 0.00000 -0.00117 -0.00113 1.16057 D33 1.00320 -0.00055 0.00000 0.00139 0.00186 1.00506 D34 2.97648 0.00191 0.00000 -0.00516 -0.00456 2.97192 D35 -1.07103 -0.00136 0.00000 0.00523 0.00450 -1.06653 D36 0.90225 0.00110 0.00000 -0.00133 -0.00192 0.90033 D37 0.92142 -0.01082 0.00000 -0.04050 -0.04096 0.88046 D38 -1.18753 -0.00790 0.00000 -0.03501 -0.03526 -1.22279 D39 3.04981 -0.00742 0.00000 -0.03183 -0.03215 3.01766 D40 3.11756 -0.00370 0.00000 0.00126 0.00113 3.11869 D41 1.00861 -0.00078 0.00000 0.00675 0.00682 1.01543 D42 -1.03723 -0.00030 0.00000 0.00992 0.00994 -1.02729 D43 -1.16481 0.00031 0.00000 -0.01814 -0.01848 -1.18329 D44 3.00943 0.00322 0.00000 -0.01265 -0.01279 2.99664 D45 0.96358 0.00371 0.00000 -0.00948 -0.00967 0.95391 D46 -1.19709 -0.00233 0.00000 -0.03309 -0.03288 -1.22997 D47 2.97714 0.00059 0.00000 -0.02761 -0.02718 2.94996 D48 0.93130 0.00107 0.00000 -0.02443 -0.02407 0.90723 D49 -1.00444 0.00075 0.00000 0.00007 0.00036 -1.00407 D50 -2.98703 -0.00148 0.00000 -0.00463 -0.00396 -2.99100 D51 1.08558 0.00094 0.00000 0.00881 0.00867 1.09425 D52 -0.89701 -0.00129 0.00000 0.00411 0.00434 -0.89267 D53 -0.01062 0.00000 0.00000 -0.01259 -0.01235 -0.02297 D54 2.08572 -0.00300 0.00000 -0.01725 -0.01724 2.06847 D55 -2.12749 -0.00253 0.00000 -0.02112 -0.02104 -2.14854 D56 2.10766 0.00253 0.00000 -0.00215 -0.00194 2.10572 D57 -2.07919 -0.00047 0.00000 -0.00680 -0.00683 -2.08602 D58 -0.00921 -0.00001 0.00000 -0.01068 -0.01063 -0.01984 D59 -2.10548 0.00297 0.00000 -0.00618 -0.00599 -2.11147 D60 -0.00915 -0.00003 0.00000 -0.01084 -0.01088 -0.02003 D61 2.06083 0.00044 0.00000 -0.01471 -0.01468 2.04615 D62 -0.00349 0.00001 0.00000 -0.00401 -0.00396 -0.00745 D63 -0.01937 -0.00186 0.00000 -0.00706 -0.00710 -0.02648 D64 -2.11582 -0.00512 0.00000 0.00503 0.00512 -2.11070 D65 2.08697 -0.00896 0.00000 -0.03534 -0.03534 2.05164 D66 0.00795 0.00185 0.00000 -0.00612 -0.00591 0.00204 D67 -0.00793 -0.00002 0.00000 -0.00917 -0.00906 -0.01698 D68 -2.10438 -0.00328 0.00000 0.00292 0.00317 -2.10121 D69 2.09842 -0.00712 0.00000 -0.03745 -0.03729 2.06113 D70 2.09872 0.00505 0.00000 -0.02517 -0.02540 2.07332 D71 2.08284 0.00318 0.00000 -0.02822 -0.02855 2.05429 D72 -0.01361 -0.00008 0.00000 -0.01613 -0.01632 -0.02993 D73 -2.09400 -0.00391 0.00000 -0.05650 -0.05678 -2.15078 D74 -2.09078 0.00902 0.00000 0.03121 0.03134 -2.05944 D75 -2.10666 0.00715 0.00000 0.02816 0.02819 -2.07847 D76 2.08008 0.00389 0.00000 0.04025 0.04041 2.12049 D77 -0.00031 0.00005 0.00000 -0.00012 -0.00004 -0.00035 D78 -1.97081 -0.00236 0.00000 0.01810 0.01834 -1.95247 D79 1.18337 -0.00209 0.00000 0.01072 0.01092 1.19429 D80 -2.35523 -0.00230 0.00000 0.02906 0.02903 -2.32619 D81 0.79896 -0.00203 0.00000 0.02169 0.02161 0.82057 D82 2.11049 0.00369 0.00000 0.05591 0.05623 2.16672 D83 -1.01851 0.00396 0.00000 0.04854 0.04881 -0.96970 D84 -0.01440 0.00021 0.00000 -0.00228 -0.00248 -0.01688 D85 3.13978 0.00048 0.00000 -0.00966 -0.00990 3.12988 D86 1.99760 0.00247 0.00000 0.01622 0.01582 2.01343 D87 -1.16115 0.00220 0.00000 0.01904 0.01874 -1.14241 D88 2.39208 0.00245 0.00000 0.01495 0.01501 2.40710 D89 -0.76667 0.00218 0.00000 0.01777 0.01794 -0.74874 D90 0.01497 -0.00030 0.00000 0.00253 0.00258 0.01755 D91 3.13940 -0.00057 0.00000 0.00535 0.00550 -3.13828 D92 -2.09163 -0.00365 0.00000 -0.03466 -0.03497 -2.12661 D93 1.03280 -0.00392 0.00000 -0.03184 -0.03205 1.00075 D94 0.02439 -0.00053 0.00000 0.00379 0.00400 0.02839 D95 -3.12730 -0.00073 0.00000 0.00979 0.00998 -3.11732 D96 -0.02460 0.00056 0.00000 -0.00386 -0.00400 -0.02860 D97 3.13083 0.00077 0.00000 -0.00616 -0.00638 3.12444 Item Value Threshold Converged? Maximum Force 0.033037 0.000450 NO RMS Force 0.007550 0.000300 NO Maximum Displacement 0.130036 0.001800 NO RMS Displacement 0.028535 0.001200 NO Predicted change in Energy=-6.828849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336917 0.685714 -0.652163 2 1 0 3.127155 1.291666 -1.109608 3 6 0 2.293726 -0.671918 -0.682164 4 1 0 3.052500 -1.305751 -1.154430 5 6 0 1.221034 1.331825 0.025784 6 1 0 1.210173 2.442498 -0.016629 7 6 0 1.130331 -1.283431 -0.033898 8 1 0 1.130981 -2.399349 -0.071460 9 6 0 0.997756 0.768628 1.408593 10 1 0 0.043000 1.175465 1.832828 11 1 0 1.835221 1.115711 2.069805 12 6 0 0.963267 -0.757818 1.378499 13 1 0 1.797058 -1.164391 2.008437 14 1 0 -0.000533 -1.138406 1.806124 15 6 0 -0.683299 0.739073 -1.250228 16 1 0 -0.611268 1.181873 -2.271646 17 6 0 -0.647440 -0.747463 -1.214572 18 1 0 -0.583030 -1.211611 -2.231607 19 8 0 -2.664646 -0.024519 -0.171146 20 6 0 -1.959889 1.123493 -0.571156 21 6 0 -1.912252 -1.155130 -0.511935 22 8 0 -2.495201 2.188557 -0.308238 23 8 0 -2.396746 -2.232648 -0.205278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095860 0.000000 3 C 1.358650 2.175540 0.000000 4 H 2.174917 2.598876 1.095681 0.000000 5 C 1.456800 2.219014 2.380513 3.421108 0.000000 6 H 2.181684 2.488742 3.364017 4.328756 1.111536 7 C 2.390739 3.431557 1.465499 2.225044 2.617509 8 H 3.362902 4.322737 2.170013 2.461913 3.733527 9 C 2.459053 3.339048 2.850610 3.885114 1.509704 10 H 3.417175 4.264204 3.847567 4.912965 2.162780 11 H 2.801019 3.436382 3.313485 4.212000 2.145217 12 C 2.845046 3.882457 2.454350 3.328791 2.502576 13 H 3.285290 4.186117 2.780026 3.405854 3.239415 14 H 3.851527 4.918249 3.416550 4.256041 3.280835 15 C 3.079323 3.852881 3.343093 4.259892 2.367709 16 H 3.400102 3.916401 3.794995 4.567236 2.942448 17 C 3.358078 4.291460 2.989921 3.742307 3.058286 18 H 3.823686 4.614190 3.311762 3.792921 3.849614 19 O 5.074587 6.013153 5.026502 5.940888 4.120310 20 C 4.319810 5.118225 4.618341 5.600489 3.243149 21 C 4.632905 5.633795 4.237066 5.008418 4.036282 22 O 5.072098 5.749565 5.590703 6.610841 3.828311 23 O 5.578898 6.614536 4.966269 5.608414 5.084013 6 7 8 9 10 6 H 0.000000 7 C 3.726825 0.000000 8 H 4.842806 1.116550 0.000000 9 C 2.208669 2.511833 3.499198 0.000000 10 H 2.527480 3.273091 4.193961 1.121182 0.000000 11 H 2.550344 3.267770 4.175718 1.122058 1.808807 12 C 3.499909 1.516260 2.196619 1.527132 2.188810 13 H 4.177915 2.151703 2.508934 2.176065 2.929587 14 H 4.196559 2.164617 2.528957 2.188925 2.314434 15 C 2.829958 2.976448 3.811929 3.145815 3.197371 16 H 3.161001 3.757447 4.549880 4.037808 4.156298 17 C 3.880934 2.200392 2.682949 3.447637 3.668924 18 H 4.634029 2.787596 3.002464 4.435233 4.754963 19 O 4.596115 4.000694 4.478453 4.066675 3.575922 20 C 3.478013 3.953656 4.713130 3.576731 3.129442 21 C 4.789342 3.082580 3.317133 3.982138 3.840911 22 O 3.725496 5.027370 5.852704 4.143001 3.471741 23 O 5.907829 3.656591 3.534198 4.809874 4.660630 11 12 13 14 15 11 H 0.000000 12 C 2.179064 0.000000 13 H 2.281247 1.121308 0.000000 14 H 2.919000 1.120991 1.809127 0.000000 15 C 4.184187 3.444136 4.515999 3.651354 0.000000 16 H 4.983762 4.423247 5.442802 4.731268 1.115595 17 C 4.519088 3.052622 4.066594 3.113828 1.487396 18 H 5.455870 3.953458 4.862615 4.080188 2.185938 19 O 5.154686 4.012590 5.094771 3.499691 2.381853 20 C 4.623591 3.985640 5.099350 3.821874 1.496195 21 C 5.085829 3.464132 4.484568 3.004721 2.375586 22 O 5.055555 4.846360 5.918845 4.665038 2.504264 23 O 5.856369 3.996644 4.861039 3.314354 3.585938 16 17 18 19 20 16 H 0.000000 17 C 2.200239 0.000000 18 H 2.393985 1.119796 0.000000 19 O 3.175506 2.383381 3.160350 0.000000 20 C 2.171141 2.374233 3.178923 1.405212 0.000000 21 C 3.201675 1.503210 2.174234 1.400184 2.279890 22 O 2.901307 3.585508 4.349354 2.223782 1.220674 23 O 4.372272 2.506894 2.904839 2.224583 3.404173 21 22 23 21 C 0.000000 22 O 3.400230 0.000000 23 O 1.220581 4.423499 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 -2.546033 -0.682662 -0.796085 2 1 0 -3.274538 -1.291513 -1.343342 3 6 0 -2.489164 0.674064 -0.840684 4 1 0 -3.175281 1.304416 -1.417240 5 6 0 -1.532707 -1.323957 0.031065 6 1 0 -1.524719 -2.435208 0.007188 7 6 0 -1.415472 1.289484 -0.055744 8 1 0 -1.402891 2.404649 -0.109901 9 6 0 -1.487050 -0.740028 1.422520 10 1 0 -0.598676 -1.145247 1.973555 11 1 0 -2.405998 -1.071969 1.974211 12 6 0 -1.437534 0.785535 1.374149 13 1 0 -2.343140 1.206625 1.883945 14 1 0 -0.534751 1.167634 1.917844 15 6 0 0.525841 -0.761984 -0.994905 16 1 0 0.584018 -1.220600 -2.010208 17 6 0 0.496756 0.725104 -0.986651 18 1 0 0.568695 1.173336 -2.010299 19 8 0 2.355589 0.007902 0.321349 20 6 0 1.700313 -1.142482 -0.149661 21 6 0 1.662402 1.137021 -0.131529 22 8 0 2.188892 -2.206121 0.196761 23 8 0 2.110914 2.216633 0.219315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400312 0.7012584 0.5654633 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.7892270697 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.218432603027E-01 A.U. after 19 cycles Convg = 0.4445D-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 -0.026225891 0.009095415 0.001278933 2 1 -0.001590180 0.000288674 -0.003279170 3 6 -0.026329291 -0.008030843 0.001369608 4 1 -0.001602247 -0.000062440 -0.003356428 5 6 0.002292141 0.002897316 -0.007814657 6 1 -0.010707245 -0.006848300 -0.006110925 7 6 -0.000091650 -0.006687585 -0.009677380 8 1 -0.011039603 0.008092622 -0.006036765 9 6 -0.016058102 -0.004471088 -0.017375859 10 1 0.000083004 -0.000628573 0.000344854 11 1 0.000346633 0.001525248 -0.000832063 12 6 -0.015758494 0.005248108 -0.016498582 13 1 0.000262410 -0.001562683 -0.000897625 14 1 0.000054641 0.000761617 0.000320537 15 6 0.020092895 -0.023534671 0.013175690 16 1 0.015841472 0.005415654 0.015491639 17 6 0.022739894 0.022541997 0.011089417 18 1 0.015856217 -0.005048014 0.016474072 19 8 -0.000050375 -0.000059991 0.001022587 20 6 0.017426288 0.002840283 0.005960459 21 6 0.016849727 -0.001775142 0.005577610 22 8 -0.001320181 0.000993288 -0.000224995 23 8 -0.001072065 -0.000990894 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.026329291 RMS 0.010320705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027623810 RMS 0.006331404 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02718 0.00010 0.00035 0.00185 0.00578 Eigenvalues --- 0.00657 0.00895 0.01030 0.01288 0.01586 Eigenvalues --- 0.01591 0.01689 0.01741 0.02183 0.02305 Eigenvalues --- 0.02523 0.02633 0.03020 0.03090 0.03256 Eigenvalues --- 0.03358 0.03814 0.04689 0.05258 0.05470 Eigenvalues --- 0.05593 0.06214 0.06576 0.06745 0.06833 Eigenvalues --- 0.07399 0.09283 0.10095 0.10188 0.10697 Eigenvalues --- 0.12016 0.14632 0.15663 0.16288 0.19318 Eigenvalues --- 0.24564 0.25345 0.25805 0.26268 0.28384 Eigenvalues --- 0.28529 0.29941 0.30802 0.32182 0.32266 Eigenvalues --- 0.32294 0.33324 0.36008 0.36651 0.37164 Eigenvalues --- 0.38115 0.38642 0.41190 0.43593 0.56565 Eigenvalues --- 0.68715 1.18791 1.19561 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R9 R14 1 0.49478 0.41994 0.31844 0.31454 0.24096 R15 D73 D6 D76 D82 1 0.23757 -0.10421 -0.09767 0.09637 0.09421 RFO step: Lambda0=2.041171586D-02 Lambda=-5.29853290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.04080335 RMS(Int)= 0.00130586 Iteration 2 RMS(Cart)= 0.00138899 RMS(Int)= 0.00076270 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00076270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07088 0.00038 0.00000 0.00324 0.00324 2.07412 R2 2.56748 0.00840 0.00000 0.02516 0.02579 2.59327 R3 2.75295 -0.02086 0.00000 -0.05858 -0.05825 2.69470 R4 2.07054 0.00037 0.00000 0.00327 0.00327 2.07381 R5 2.76939 -0.02111 0.00000 -0.05751 -0.05728 2.71211 R6 2.10050 0.00042 0.00000 -0.00537 -0.00513 2.09537 R7 2.85293 -0.01199 0.00000 -0.02218 -0.02195 2.83098 R8 4.47432 -0.02720 0.00000 0.10716 0.10687 4.58120 R9 5.56042 -0.02181 0.00000 0.02350 0.02348 5.58390 R10 5.34785 -0.01533 0.00000 0.06909 0.06890 5.41674 R11 2.10997 -0.00031 0.00000 -0.00709 -0.00683 2.10315 R12 2.86532 -0.01231 0.00000 -0.02254 -0.02249 2.84283 R13 4.15814 -0.02762 0.00000 0.06019 0.06020 4.21834 R14 5.26779 -0.02245 0.00000 -0.02231 -0.02240 5.24539 R15 5.07004 -0.01615 0.00000 0.01860 0.01838 5.08841 R16 2.11873 -0.00017 0.00000 0.00076 0.00076 2.11948 R17 2.12038 0.00024 0.00000 0.00323 0.00323 2.12361 R18 2.88586 0.00150 0.00000 0.00036 0.00074 2.88660 R19 2.11896 0.00026 0.00000 0.00302 0.00302 2.12198 R20 2.11837 -0.00018 0.00000 0.00082 0.00082 2.11919 R21 2.10817 0.00375 0.00000 -0.00963 -0.00950 2.09867 R22 2.81077 -0.02089 0.00000 -0.07289 -0.07360 2.73717 R23 2.82740 -0.00949 0.00000 -0.01250 -0.01238 2.81502 R24 2.11611 0.00344 0.00000 -0.00955 -0.00937 2.10674 R25 2.84066 -0.00930 0.00000 -0.00908 -0.00904 2.83161 R26 2.65547 -0.00098 0.00000 0.00653 0.00631 2.66178 R27 2.64596 -0.00109 0.00000 0.00405 0.00378 2.64974 R28 2.30674 0.00140 0.00000 0.00034 0.00034 2.30708 R29 2.30656 0.00130 0.00000 0.00028 0.00028 2.30685 A1 2.17273 -0.00085 0.00000 -0.02314 -0.02293 2.14980 A2 2.09599 -0.00090 0.00000 0.00665 0.00684 2.10283 A3 2.01430 0.00176 0.00000 0.01612 0.01552 2.02983 A4 2.17190 -0.00082 0.00000 -0.02322 -0.02297 2.14893 A5 2.01798 0.00165 0.00000 0.01626 0.01558 2.03356 A6 2.09328 -0.00083 0.00000 0.00681 0.00704 2.10032 A7 2.01850 -0.00176 0.00000 0.02720 0.02463 2.04313 A8 1.95420 0.00791 0.00000 0.05038 0.04678 2.00098 A9 1.82786 -0.00758 0.00000 -0.05584 -0.05438 1.77348 A10 1.66195 -0.00701 0.00000 -0.04627 -0.04521 1.61674 A11 1.98916 0.00259 0.00000 0.02270 0.02020 2.00936 A12 1.58584 0.00226 0.00000 -0.02393 -0.02318 1.56266 A13 1.85593 -0.00921 0.00000 -0.05451 -0.05319 1.80274 A14 2.21937 -0.00727 0.00000 -0.05253 -0.05182 2.16755 A15 1.98416 -0.00123 0.00000 0.02784 0.02584 2.01000 A16 1.93357 0.00807 0.00000 0.04797 0.04485 1.97842 A17 1.87799 -0.00750 0.00000 -0.04766 -0.04631 1.83169 A18 1.69959 -0.00674 0.00000 -0.03844 -0.03733 1.66226 A19 1.95828 0.00281 0.00000 0.02413 0.02223 1.98050 A20 1.57038 0.00190 0.00000 -0.03067 -0.03005 1.54034 A21 1.90325 -0.00914 0.00000 -0.04675 -0.04555 1.85770 A22 2.28860 -0.00702 0.00000 -0.04155 -0.04093 2.24767 A23 1.91469 0.00037 0.00000 0.00292 0.00298 1.91767 A24 1.89017 -0.00170 0.00000 -0.00962 -0.00933 1.88084 A25 1.93711 0.00118 0.00000 0.01383 0.01316 1.95027 A26 1.87586 0.00024 0.00000 -0.00160 -0.00170 1.87416 A27 1.92936 0.00144 0.00000 0.00144 0.00176 1.93111 A28 1.91522 -0.00164 0.00000 -0.00775 -0.00773 1.90749 A29 1.94160 0.00109 0.00000 0.01299 0.01215 1.95375 A30 1.89197 -0.00165 0.00000 -0.00817 -0.00795 1.88402 A31 1.90962 0.00039 0.00000 0.00232 0.00256 1.91218 A32 1.91194 -0.00165 0.00000 -0.00798 -0.00787 1.90407 A33 1.92971 0.00147 0.00000 0.00125 0.00159 1.93130 A34 1.87749 0.00025 0.00000 -0.00110 -0.00123 1.87626 A35 1.79045 0.00375 0.00000 0.00586 0.00523 1.79568 A36 1.95770 -0.00995 0.00000 -0.05583 -0.05564 1.90206 A37 1.68806 -0.00171 0.00000 -0.04643 -0.04530 1.64275 A38 2.18340 0.00447 0.00000 0.00094 0.00038 2.18378 A39 1.79095 -0.00924 0.00000 -0.04945 -0.04933 1.74162 A40 2.00103 0.00088 0.00000 0.03965 0.03828 2.03931 A41 1.94836 0.00108 0.00000 0.03753 0.03492 1.98328 A42 1.84053 0.00332 0.00000 0.01449 0.01437 1.85490 A43 1.85020 0.00420 0.00000 0.01477 0.01420 1.86440 A44 1.94221 -0.01011 0.00000 -0.05715 -0.05703 1.88519 A45 2.26730 0.00493 0.00000 0.01363 0.01306 2.28036 A46 1.66457 -0.00203 0.00000 -0.05117 -0.05015 1.61442 A47 1.76360 -0.00923 0.00000 -0.05068 -0.05045 1.71314 A48 1.97563 0.00088 0.00000 0.03810 0.03693 2.01256 A49 1.83585 0.00319 0.00000 0.01243 0.01259 1.84844 A50 1.93962 0.00119 0.00000 0.03738 0.03503 1.97465 A51 1.89747 -0.00413 0.00000 -0.00882 -0.00914 1.88833 A52 1.92539 -0.00120 0.00000 -0.00940 -0.00922 1.91617 A53 2.34076 0.00109 0.00000 0.00876 0.00866 2.34942 A54 2.01703 0.00011 0.00000 0.00067 0.00057 2.01759 A55 1.92507 -0.00118 0.00000 -0.00896 -0.00891 1.91616 A56 2.33343 0.00103 0.00000 0.00665 0.00662 2.34005 A57 2.02460 0.00015 0.00000 0.00239 0.00236 2.02696 D1 0.01647 0.00002 0.00000 0.00210 0.00212 0.01859 D2 -3.11781 -0.00100 0.00000 0.02486 0.02429 -3.09352 D3 3.13838 0.00104 0.00000 -0.01958 -0.01905 3.11933 D4 0.00410 0.00002 0.00000 0.00319 0.00312 0.00722 D5 0.06224 0.00067 0.00000 0.01018 0.01083 0.07308 D6 -2.25588 -0.00957 0.00000 -0.10252 -0.10374 -2.35962 D7 2.02346 0.00181 0.00000 -0.03066 -0.03091 1.99254 D8 1.69373 -0.00043 0.00000 -0.03575 -0.03552 1.65822 D9 -3.06060 -0.00030 0.00000 0.03119 0.03176 -3.02884 D10 0.90447 -0.01054 0.00000 -0.08151 -0.08281 0.82165 D11 -1.09939 0.00084 0.00000 -0.00965 -0.00999 -1.10937 D12 -1.42911 -0.00140 0.00000 -0.01474 -0.01459 -1.44370 D13 -3.13482 0.00058 0.00000 -0.02175 -0.02218 3.12619 D14 -0.91070 0.01020 0.00000 0.07421 0.07534 -0.83535 D15 1.16835 -0.00084 0.00000 0.01587 0.01638 1.18473 D16 1.52119 0.00168 0.00000 0.02494 0.02490 1.54609 D17 0.01374 -0.00039 0.00000 0.00005 -0.00053 0.01321 D18 2.23786 0.00923 0.00000 0.09601 0.09700 2.33485 D19 -1.96629 -0.00181 0.00000 0.03768 0.03803 -1.92825 D20 -1.61344 0.00072 0.00000 0.04675 0.04655 -1.56689 D21 -2.99073 0.00725 0.00000 0.06498 0.06612 -2.92461 D22 1.24989 0.00772 0.00000 0.07076 0.07183 1.32172 D23 -0.85351 0.01011 0.00000 0.07804 0.07939 -0.77412 D24 0.95991 -0.00061 0.00000 -0.04762 -0.04801 0.91190 D25 -1.08265 -0.00013 0.00000 -0.04184 -0.04230 -1.12496 D26 3.09713 0.00225 0.00000 -0.03457 -0.03474 3.06239 D27 -1.00414 -0.00307 0.00000 -0.00733 -0.00707 -1.01121 D28 -3.04670 -0.00259 0.00000 -0.00154 -0.00136 -3.04806 D29 1.13309 -0.00021 0.00000 0.00573 0.00620 1.13929 D30 -0.97665 -0.00090 0.00000 0.00553 0.00489 -0.97176 D31 -3.01921 -0.00043 0.00000 0.01131 0.01060 -3.00861 D32 1.16057 0.00196 0.00000 0.01858 0.01816 1.17873 D33 1.00506 -0.00015 0.00000 0.00286 0.00324 1.00830 D34 2.97192 0.00159 0.00000 -0.00029 -0.00006 2.97187 D35 -1.06653 -0.00130 0.00000 -0.00276 -0.00348 -1.07001 D36 0.90033 0.00044 0.00000 -0.00591 -0.00678 0.89355 D37 0.88046 -0.00987 0.00000 -0.07128 -0.07245 0.80801 D38 -1.22279 -0.00743 0.00000 -0.06412 -0.06498 -1.28777 D39 3.01766 -0.00702 0.00000 -0.05948 -0.06043 2.95723 D40 3.11869 -0.00266 0.00000 0.02492 0.02506 -3.13944 D41 1.01543 -0.00023 0.00000 0.03208 0.03253 1.04796 D42 -1.02729 0.00019 0.00000 0.03673 0.03708 -0.99022 D43 -1.18329 0.00015 0.00000 -0.01269 -0.01331 -1.19660 D44 2.99664 0.00258 0.00000 -0.00553 -0.00584 2.99080 D45 0.95391 0.00300 0.00000 -0.00089 -0.00129 0.95262 D46 -1.22997 -0.00208 0.00000 -0.02779 -0.02731 -1.25729 D47 2.94996 0.00035 0.00000 -0.02063 -0.01984 2.93012 D48 0.90723 0.00077 0.00000 -0.01599 -0.01529 0.89194 D49 -1.00407 0.00045 0.00000 -0.00007 -0.00018 -1.00426 D50 -2.99100 -0.00071 0.00000 0.00488 0.00506 -2.98593 D51 1.09425 0.00056 0.00000 0.00311 0.00349 1.09774 D52 -0.89267 -0.00060 0.00000 0.00806 0.00874 -0.88393 D53 -0.02297 -0.00001 0.00000 -0.00353 -0.00340 -0.02638 D54 2.06847 -0.00245 0.00000 -0.01068 -0.01082 2.05765 D55 -2.14854 -0.00227 0.00000 -0.01621 -0.01622 -2.16475 D56 2.10572 0.00226 0.00000 0.01059 0.01075 2.11647 D57 -2.08602 -0.00019 0.00000 0.00344 0.00334 -2.08268 D58 -0.01984 -0.00001 0.00000 -0.00208 -0.00206 -0.02190 D59 -2.11147 0.00241 0.00000 0.00471 0.00496 -2.10651 D60 -0.02003 -0.00003 0.00000 -0.00245 -0.00246 -0.02248 D61 2.04615 0.00015 0.00000 -0.00797 -0.00786 2.03830 D62 -0.00745 0.00003 0.00000 -0.00044 -0.00040 -0.00786 D63 -0.02648 -0.00140 0.00000 -0.00029 -0.00033 -0.02681 D64 -2.11070 -0.00393 0.00000 0.02375 0.02411 -2.08660 D65 2.05164 -0.00804 0.00000 -0.05282 -0.05294 1.99870 D66 0.00204 0.00142 0.00000 -0.00174 -0.00160 0.00044 D67 -0.01698 -0.00001 0.00000 -0.00158 -0.00153 -0.01852 D68 -2.10121 -0.00254 0.00000 0.02245 0.02290 -2.07831 D69 2.06113 -0.00665 0.00000 -0.05411 -0.05414 2.00699 D70 2.07332 0.00381 0.00000 -0.02986 -0.03029 2.04303 D71 2.05429 0.00238 0.00000 -0.02971 -0.03022 2.02407 D72 -0.02993 -0.00015 0.00000 -0.00568 -0.00578 -0.03572 D73 -2.15078 -0.00427 0.00000 -0.08224 -0.08283 -2.23361 D74 -2.05944 0.00816 0.00000 0.05331 0.05354 -2.00590 D75 -2.07847 0.00673 0.00000 0.05347 0.05361 -2.02486 D76 2.12049 0.00420 0.00000 0.07750 0.07805 2.19854 D77 -0.00035 0.00009 0.00000 0.00094 0.00100 0.00065 D78 -1.95247 -0.00170 0.00000 0.00483 0.00540 -1.94707 D79 1.19429 -0.00157 0.00000 -0.00199 -0.00159 1.19271 D80 -2.32619 -0.00176 0.00000 0.01375 0.01362 -2.31258 D81 0.82057 -0.00163 0.00000 0.00693 0.00663 0.82720 D82 2.16672 0.00402 0.00000 0.07647 0.07734 2.24406 D83 -0.96970 0.00415 0.00000 0.06965 0.07036 -0.89935 D84 -0.01688 0.00000 0.00000 -0.00568 -0.00599 -0.02288 D85 3.12988 0.00013 0.00000 -0.01250 -0.01298 3.11691 D86 2.01343 0.00173 0.00000 0.00117 0.00072 2.01415 D87 -1.14241 0.00167 0.00000 0.00887 0.00857 -1.13384 D88 2.40710 0.00194 0.00000 -0.00330 -0.00309 2.40401 D89 -0.74874 0.00187 0.00000 0.00440 0.00476 -0.74398 D90 0.01755 -0.00015 0.00000 0.00409 0.00432 0.02187 D91 -3.13828 -0.00022 0.00000 0.01180 0.01216 -3.12612 D92 -2.12661 -0.00393 0.00000 -0.07152 -0.07240 -2.19901 D93 1.00075 -0.00400 0.00000 -0.06381 -0.06455 0.93619 D94 0.02839 -0.00020 0.00000 0.00813 0.00849 0.03689 D95 -3.11732 -0.00031 0.00000 0.01359 0.01404 -3.10328 D96 -0.02860 0.00026 0.00000 -0.00748 -0.00782 -0.03643 D97 3.12444 0.00031 0.00000 -0.01374 -0.01416 3.11028 Item Value Threshold Converged? Maximum Force 0.027624 0.000450 NO RMS Force 0.006331 0.000300 NO Maximum Displacement 0.154797 0.001800 NO RMS Displacement 0.040870 0.001200 NO Predicted change in Energy=-1.400517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312219 0.694469 -0.657608 2 1 0 3.086623 1.280606 -1.168897 3 6 0 2.263134 -0.676527 -0.691679 4 1 0 3.004564 -1.290231 -1.218903 5 6 0 1.258127 1.347118 0.046908 6 1 0 1.223058 2.453932 -0.009809 7 6 0 1.153617 -1.294720 -0.023414 8 1 0 1.127709 -2.406012 -0.078096 9 6 0 0.956858 0.769398 1.395890 10 1 0 -0.013091 1.181844 1.779340 11 1 0 1.765837 1.103848 2.100555 12 6 0 0.916882 -0.757217 1.361556 13 1 0 1.722337 -1.160946 2.031749 14 1 0 -0.065140 -1.136016 1.748521 15 6 0 -0.674808 0.716857 -1.273544 16 1 0 -0.568795 1.194567 -2.270495 17 6 0 -0.634824 -0.730507 -1.234231 18 1 0 -0.535553 -1.231668 -2.225110 19 8 0 -2.604934 -0.026195 -0.113252 20 6 0 -1.910742 1.120320 -0.546404 21 6 0 -1.857889 -1.154811 -0.479677 22 8 0 -2.425545 2.189078 -0.257923 23 8 0 -2.314831 -2.235121 -0.141566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097577 0.000000 3 C 1.372297 2.176291 0.000000 4 H 2.175643 2.572632 1.097413 0.000000 5 C 1.425975 2.196816 2.377118 3.407041 0.000000 6 H 2.168323 2.488584 3.368453 4.319076 1.108821 7 C 2.387768 3.417740 1.435189 2.203456 2.644840 8 H 3.369255 4.314898 2.157960 2.463533 3.757475 9 C 2.461600 3.372738 2.855696 3.907980 1.498090 10 H 3.403428 4.279028 3.839359 4.920046 2.155141 11 H 2.841406 3.530585 3.348672 4.276079 2.129416 12 C 2.851557 3.906877 2.456558 3.361738 2.504590 13 H 3.320116 4.250481 2.818542 3.496792 3.231945 14 H 3.846033 4.927982 3.403904 4.272291 3.288234 15 C 3.049952 3.804882 3.303269 4.191558 2.424265 16 H 3.339423 3.818770 3.743458 4.477607 2.954873 17 C 3.323870 4.230604 2.948803 3.682210 3.088868 18 H 3.778475 4.532909 3.239173 3.680803 3.876789 19 O 4.999407 5.934301 4.945259 5.855485 4.103033 20 C 4.245835 5.038535 4.546537 5.515726 3.231901 21 C 4.565227 5.554681 4.154098 4.920187 4.030695 22 O 4.983976 5.660317 5.512127 6.520364 3.790944 23 O 5.500762 6.526212 4.867196 5.509032 5.063002 6 7 8 9 10 6 H 0.000000 7 C 3.749320 0.000000 8 H 4.861359 1.112938 0.000000 9 C 2.210092 2.512713 3.505004 0.000000 10 H 2.519390 3.277881 4.198119 1.121582 0.000000 11 H 2.563391 3.261776 4.180053 1.123768 1.809378 12 C 3.505119 1.504359 2.198993 1.527524 2.190742 13 H 4.181457 2.136593 2.520955 2.171751 2.926446 14 H 4.199870 2.156458 2.524343 2.190761 2.318650 15 C 2.866418 2.992057 3.798746 3.129053 3.158193 16 H 3.147609 3.769965 4.544107 3.993842 4.087804 17 C 3.884789 2.232249 2.692673 3.420629 3.622878 18 H 4.645850 2.775741 2.958918 4.398091 4.704639 19 O 4.562373 3.967863 4.426893 3.949284 3.429127 20 C 3.447776 3.936526 4.678302 3.481204 3.002324 21 C 4.768232 3.049086 3.261988 3.891418 3.737164 22 O 3.666608 5.000225 5.811437 4.023834 3.314347 23 O 5.875478 3.595615 3.447363 4.700517 4.545717 11 12 13 14 15 11 H 0.000000 12 C 2.174949 0.000000 13 H 2.266256 1.122904 0.000000 14 H 2.914343 1.121427 1.809948 0.000000 15 C 4.182231 3.413227 4.494153 3.596903 0.000000 16 H 4.956291 4.382749 5.413597 4.673091 1.110566 17 C 4.499869 3.024337 4.050692 3.063623 1.448450 18 H 5.427929 3.898570 4.819120 4.002522 2.172929 19 O 5.028079 3.887497 4.961246 3.338931 2.371453 20 C 4.530330 3.893701 5.005028 3.709984 1.489647 21 C 4.989041 3.353740 4.373250 2.859925 2.352243 22 O 4.930297 4.740799 5.802601 4.544621 2.502799 23 O 5.729544 3.858438 4.709127 3.137128 3.561632 16 17 18 19 20 16 H 0.000000 17 C 2.187262 0.000000 18 H 2.426887 1.114836 0.000000 19 O 3.207774 2.373600 3.193031 0.000000 20 C 2.186052 2.350879 3.200164 1.408552 0.000000 21 C 3.223100 1.498424 2.191123 1.402183 2.276723 22 O 2.913249 3.561437 4.375317 2.227227 1.220855 23 O 4.398152 2.506033 2.917859 2.228075 3.403846 21 22 23 21 C 0.000000 22 O 3.398971 0.000000 23 O 1.220731 4.427113 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 2.515545 0.688159 -0.766959 2 1 0 3.231982 1.277462 -1.353571 3 6 0 2.450313 -0.681646 -0.817725 4 1 0 3.121163 -1.291456 -1.436117 5 6 0 1.554646 1.336095 0.063859 6 1 0 1.523504 2.443952 0.029704 7 6 0 1.418556 -1.303297 -0.037472 8 1 0 1.376384 -2.413254 -0.107091 9 6 0 1.403785 0.737231 1.428731 10 1 0 0.487682 1.149972 1.927076 11 1 0 2.290836 1.053520 2.041885 12 6 0 1.346144 -0.788228 1.374107 13 1 0 2.218989 -1.209363 1.941294 14 1 0 0.411185 -1.166566 1.864321 15 6 0 -0.521883 0.742886 -1.037590 16 1 0 -0.525798 1.237059 -2.032143 17 6 0 -0.490968 -0.705194 -1.026880 18 1 0 -0.509873 -1.189775 -2.030714 19 8 0 -2.313942 -0.006200 0.322992 20 6 0 -1.663141 1.142605 -0.167645 21 6 0 -1.623916 -1.133666 -0.144771 22 8 0 -2.131881 2.209893 0.195212 23 8 0 -2.049245 -2.216346 0.225475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329217 0.7252240 0.5817485 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.9728586666 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.662709036089E-02 A.U. after 20 cycles Convg = 0.6915D-08 -V/T = 1.0001 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 -0.019906154 0.013254175 0.001918760 2 1 -0.002569597 -0.000132023 -0.004459992 3 6 -0.020295221 -0.012563925 0.002210655 4 1 -0.002507916 0.000465380 -0.004511289 5 6 0.011043326 0.004948889 -0.004102213 6 1 -0.009425958 -0.005370786 -0.004671208 7 6 0.010508604 -0.008160789 -0.005233324 8 1 -0.010250504 0.006365337 -0.004918542 9 6 -0.014644059 -0.004999545 -0.012503567 10 1 -0.000137303 -0.000834399 0.000428113 11 1 -0.000083832 0.001487815 -0.000440090 12 6 -0.014167925 0.005843438 -0.011557208 13 1 -0.000142880 -0.001556836 -0.000484964 14 1 -0.000193641 0.000919911 0.000422678 15 6 0.007676263 -0.018782439 0.001827239 16 1 0.016273361 0.006293786 0.014544157 17 6 0.009076687 0.017495427 -0.000452853 18 1 0.016306436 -0.005798864 0.015517078 19 8 0.000343334 0.000155348 0.001036069 20 6 0.012426267 0.004597995 0.008924788 21 6 0.012372617 -0.003513479 0.008155796 22 8 -0.000929331 0.000005340 -0.000956262 23 8 -0.000772575 -0.000119755 -0.000693822 ------------------------------------------------------------------- Cartesian Forces: Max 0.020295221 RMS 0.008515219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017262439 RMS 0.004774044 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04436 0.00010 0.00036 0.00185 0.00593 Eigenvalues --- 0.00657 0.00894 0.01043 0.01307 0.01533 Eigenvalues --- 0.01582 0.01736 0.01749 0.02173 0.02341 Eigenvalues --- 0.02516 0.02607 0.03022 0.03082 0.03256 Eigenvalues --- 0.03377 0.03804 0.04691 0.05217 0.05441 Eigenvalues --- 0.05514 0.06237 0.06561 0.06729 0.06810 Eigenvalues --- 0.07321 0.09267 0.10081 0.10157 0.10654 Eigenvalues --- 0.11970 0.14615 0.15636 0.16237 0.19281 Eigenvalues --- 0.24530 0.25300 0.25786 0.26241 0.28276 Eigenvalues --- 0.28469 0.29934 0.30796 0.32168 0.32233 Eigenvalues --- 0.32291 0.33250 0.36001 0.36648 0.37138 Eigenvalues --- 0.38112 0.38604 0.41183 0.43429 0.56546 Eigenvalues --- 0.68243 1.18791 1.19555 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R9 R15 1 0.45442 0.43773 0.28033 0.24998 0.24178 R14 D73 D76 D6 D92 1 0.22405 -0.12282 0.12010 -0.10879 -0.10769 RFO step: Lambda0=2.044847208D-03 Lambda=-4.25589771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.05476873 RMS(Int)= 0.00118152 Iteration 2 RMS(Cart)= 0.00133764 RMS(Int)= 0.00064716 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00064716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07412 0.00019 0.00000 0.00194 0.00194 2.07606 R2 2.59327 0.01280 0.00000 0.03321 0.03366 2.62692 R3 2.69470 -0.01558 0.00000 -0.05209 -0.05198 2.64272 R4 2.07381 0.00021 0.00000 0.00211 0.00211 2.07592 R5 2.71211 -0.01617 0.00000 -0.05582 -0.05551 2.65661 R6 2.09537 -0.00054 0.00000 -0.00390 -0.00375 2.09161 R7 2.83098 -0.00595 0.00000 -0.01123 -0.01126 2.81973 R8 4.58120 -0.01726 0.00000 -0.03556 -0.03559 4.54561 R9 5.58390 -0.01681 0.00000 -0.11029 -0.11020 5.47370 R10 5.41674 -0.01036 0.00000 -0.03783 -0.03812 5.37863 R11 2.10315 -0.00113 0.00000 -0.00741 -0.00736 2.09579 R12 2.84283 -0.00627 0.00000 -0.01424 -0.01416 2.82867 R13 4.21834 -0.01715 0.00000 -0.02125 -0.02141 4.19693 R14 5.24539 -0.01720 0.00000 -0.10271 -0.10263 5.14277 R15 5.08841 -0.01098 0.00000 -0.03843 -0.03851 5.04990 R16 2.11948 -0.00004 0.00000 0.00065 0.00065 2.12013 R17 2.12361 0.00011 0.00000 0.00197 0.00197 2.12559 R18 2.88660 0.00126 0.00000 -0.00189 -0.00182 2.88479 R19 2.12198 0.00017 0.00000 0.00225 0.00225 2.12423 R20 2.11919 0.00000 0.00000 0.00094 0.00094 2.12013 R21 2.09867 0.00185 0.00000 -0.00919 -0.00917 2.08950 R22 2.73717 -0.01326 0.00000 -0.05685 -0.05708 2.68009 R23 2.81502 -0.00426 0.00000 -0.00336 -0.00331 2.81172 R24 2.10674 0.00136 0.00000 -0.01207 -0.01202 2.09472 R25 2.83161 -0.00445 0.00000 -0.00460 -0.00449 2.82712 R26 2.66178 -0.00024 0.00000 0.00376 0.00350 2.66528 R27 2.64974 -0.00007 0.00000 0.00424 0.00401 2.65376 R28 2.30708 0.00017 0.00000 -0.00101 -0.00101 2.30607 R29 2.30685 0.00020 0.00000 -0.00093 -0.00093 2.30592 A1 2.14980 -0.00080 0.00000 -0.02258 -0.02225 2.12755 A2 2.10283 -0.00018 0.00000 0.00781 0.00811 2.11094 A3 2.02983 0.00099 0.00000 0.01417 0.01343 2.04326 A4 2.14893 -0.00072 0.00000 -0.02210 -0.02189 2.12704 A5 2.03356 0.00085 0.00000 0.01291 0.01235 2.04591 A6 2.10032 -0.00012 0.00000 0.00867 0.00885 2.10917 A7 2.04313 -0.00088 0.00000 0.01960 0.01837 2.06149 A8 2.00098 0.00585 0.00000 0.03985 0.03698 2.03796 A9 1.77348 -0.00595 0.00000 -0.04873 -0.04757 1.72590 A10 1.61674 -0.00556 0.00000 -0.04275 -0.04193 1.57482 A11 2.00936 0.00179 0.00000 0.00877 0.00726 2.01662 A12 1.56266 0.00104 0.00000 -0.01477 -0.01436 1.54830 A13 1.80274 -0.00736 0.00000 -0.04885 -0.04786 1.75487 A14 2.16755 -0.00588 0.00000 -0.03896 -0.03831 2.12924 A15 2.01000 -0.00034 0.00000 0.02683 0.02503 2.03503 A16 1.97842 0.00620 0.00000 0.04356 0.04063 2.01905 A17 1.83169 -0.00595 0.00000 -0.05010 -0.04896 1.78272 A18 1.66226 -0.00539 0.00000 -0.04231 -0.04144 1.62082 A19 1.98050 0.00218 0.00000 0.01665 0.01465 1.99515 A20 1.54034 0.00057 0.00000 -0.02239 -0.02175 1.51859 A21 1.85770 -0.00744 0.00000 -0.05132 -0.05032 1.80738 A22 2.24767 -0.00584 0.00000 -0.04129 -0.04070 2.20697 A23 1.91767 0.00031 0.00000 0.00122 0.00140 1.91907 A24 1.88084 -0.00132 0.00000 -0.00780 -0.00758 1.87327 A25 1.95027 0.00127 0.00000 0.01278 0.01202 1.96229 A26 1.87416 0.00014 0.00000 -0.00128 -0.00141 1.87275 A27 1.93111 0.00076 0.00000 0.00122 0.00153 1.93265 A28 1.90749 -0.00127 0.00000 -0.00702 -0.00692 1.90057 A29 1.95375 0.00117 0.00000 0.01086 0.01022 1.96397 A30 1.88402 -0.00142 0.00000 -0.00839 -0.00817 1.87585 A31 1.91218 0.00045 0.00000 0.00293 0.00305 1.91524 A32 1.90407 -0.00114 0.00000 -0.00528 -0.00523 1.89884 A33 1.93130 0.00069 0.00000 0.00046 0.00073 1.93203 A34 1.87626 0.00014 0.00000 -0.00133 -0.00143 1.87483 A35 1.79568 0.00286 0.00000 0.01594 0.01561 1.81129 A36 1.90206 -0.00807 0.00000 -0.06205 -0.06198 1.84008 A37 1.64275 -0.00259 0.00000 -0.04950 -0.04858 1.59417 A38 2.18378 0.00323 0.00000 0.01821 0.01796 2.20174 A39 1.74162 -0.00748 0.00000 -0.05912 -0.05894 1.68268 A40 2.03931 0.00168 0.00000 0.03549 0.03404 2.07334 A41 1.98328 0.00159 0.00000 0.03385 0.03145 2.01474 A42 1.85490 0.00225 0.00000 0.01052 0.01052 1.86542 A43 1.86440 0.00307 0.00000 0.01288 0.01257 1.87697 A44 1.88519 -0.00811 0.00000 -0.06044 -0.06034 1.82485 A45 2.28036 0.00347 0.00000 0.01556 0.01526 2.29562 A46 1.61442 -0.00293 0.00000 -0.05288 -0.05185 1.56258 A47 1.71314 -0.00736 0.00000 -0.05555 -0.05526 1.65788 A48 2.01256 0.00187 0.00000 0.04013 0.03871 2.05127 A49 1.84844 0.00219 0.00000 0.01088 0.01072 1.85917 A50 1.97465 0.00170 0.00000 0.03575 0.03321 2.00786 A51 1.88833 -0.00216 0.00000 -0.00479 -0.00503 1.88330 A52 1.91617 -0.00119 0.00000 -0.00862 -0.00850 1.90768 A53 2.34942 0.00090 0.00000 0.00600 0.00594 2.35536 A54 2.01759 0.00029 0.00000 0.00261 0.00255 2.02014 A55 1.91616 -0.00112 0.00000 -0.00847 -0.00828 1.90788 A56 2.34005 0.00084 0.00000 0.00627 0.00617 2.34622 A57 2.02696 0.00028 0.00000 0.00223 0.00213 2.02908 D1 0.01859 -0.00007 0.00000 -0.00252 -0.00245 0.01614 D2 -3.09352 -0.00034 0.00000 0.01760 0.01731 -3.07621 D3 3.11933 0.00029 0.00000 -0.01907 -0.01865 3.10068 D4 0.00722 0.00002 0.00000 0.00105 0.00111 0.00833 D5 0.07308 0.00044 0.00000 -0.00345 -0.00301 0.07006 D6 -2.35962 -0.00921 0.00000 -0.09662 -0.09740 -2.45701 D7 1.99254 0.00048 0.00000 -0.02753 -0.02760 1.96494 D8 1.65822 -0.00128 0.00000 -0.04089 -0.04072 1.61750 D9 -3.02884 0.00010 0.00000 0.01339 0.01379 -3.01505 D10 0.82165 -0.00954 0.00000 -0.07978 -0.08060 0.74105 D11 -1.10937 0.00014 0.00000 -0.01069 -0.01081 -1.12018 D12 -1.44370 -0.00162 0.00000 -0.02404 -0.02392 -1.46762 D13 3.12619 -0.00022 0.00000 -0.02273 -0.02335 3.10284 D14 -0.83535 0.00920 0.00000 0.07556 0.07651 -0.75884 D15 1.18473 -0.00022 0.00000 0.00546 0.00570 1.19043 D16 1.54609 0.00172 0.00000 0.01945 0.01932 1.56541 D17 0.01321 -0.00048 0.00000 -0.00264 -0.00325 0.00996 D18 2.33485 0.00895 0.00000 0.09564 0.09661 2.43147 D19 -1.92825 -0.00047 0.00000 0.02555 0.02580 -1.90245 D20 -1.56689 0.00146 0.00000 0.03953 0.03942 -1.52747 D21 -2.92461 0.00672 0.00000 0.06316 0.06388 -2.86073 D22 1.32172 0.00714 0.00000 0.06844 0.06907 1.39079 D23 -0.77412 0.00879 0.00000 0.07446 0.07534 -0.69878 D24 0.91190 -0.00158 0.00000 -0.03232 -0.03227 0.87962 D25 -1.12496 -0.00117 0.00000 -0.02704 -0.02708 -1.15204 D26 3.06239 0.00049 0.00000 -0.02102 -0.02081 3.04158 D27 -1.01121 -0.00206 0.00000 -0.00553 -0.00543 -1.01663 D28 -3.04806 -0.00164 0.00000 -0.00025 -0.00024 -3.04830 D29 1.13929 0.00001 0.00000 0.00577 0.00603 1.14532 D30 -0.97176 -0.00040 0.00000 0.00858 0.00804 -0.96372 D31 -3.00861 0.00002 0.00000 0.01386 0.01323 -2.99539 D32 1.17873 0.00167 0.00000 0.01988 0.01950 1.19823 D33 1.00830 0.00050 0.00000 0.00275 0.00312 1.01142 D34 2.97187 0.00123 0.00000 -0.00214 -0.00218 2.96969 D35 -1.07001 -0.00089 0.00000 -0.00408 -0.00464 -1.07465 D36 0.89355 -0.00016 0.00000 -0.00898 -0.00994 0.88362 D37 0.80801 -0.00854 0.00000 -0.07371 -0.07468 0.73333 D38 -1.28777 -0.00691 0.00000 -0.06829 -0.06903 -1.35680 D39 2.95723 -0.00653 0.00000 -0.06357 -0.06439 2.89285 D40 -3.13944 -0.00053 0.00000 0.02744 0.02748 -3.11197 D41 1.04796 0.00110 0.00000 0.03286 0.03313 1.08109 D42 -0.99022 0.00148 0.00000 0.03757 0.03777 -0.95245 D43 -1.19660 -0.00004 0.00000 -0.00456 -0.00489 -1.20149 D44 2.99080 0.00159 0.00000 0.00086 0.00076 2.99156 D45 0.95262 0.00197 0.00000 0.00557 0.00540 0.95802 D46 -1.25729 -0.00173 0.00000 -0.01858 -0.01825 -1.27554 D47 2.93012 -0.00010 0.00000 -0.01316 -0.01260 2.91752 D48 0.89194 0.00028 0.00000 -0.00845 -0.00796 0.88398 D49 -1.00426 -0.00029 0.00000 0.00042 -0.00011 -1.00437 D50 -2.98593 -0.00048 0.00000 0.01011 0.00988 -2.97605 D51 1.09774 0.00027 0.00000 0.00068 0.00142 1.09916 D52 -0.88393 0.00008 0.00000 0.01037 0.01141 -0.87252 D53 -0.02638 0.00010 0.00000 0.00196 0.00191 -0.02446 D54 2.05765 -0.00169 0.00000 -0.00519 -0.00537 2.05228 D55 -2.16475 -0.00180 0.00000 -0.00978 -0.00987 -2.17462 D56 2.11647 0.00193 0.00000 0.01342 0.01345 2.12993 D57 -2.08268 0.00014 0.00000 0.00627 0.00617 -2.07651 D58 -0.02190 0.00003 0.00000 0.00168 0.00167 -0.02023 D59 -2.10651 0.00178 0.00000 0.00827 0.00842 -2.09809 D60 -0.02248 -0.00002 0.00000 0.00112 0.00114 -0.02135 D61 2.03830 -0.00012 0.00000 -0.00347 -0.00336 2.03493 D62 -0.00786 0.00001 0.00000 0.00004 0.00005 -0.00780 D63 -0.02681 -0.00066 0.00000 0.00260 0.00261 -0.02420 D64 -2.08660 -0.00156 0.00000 0.02527 0.02570 -2.06090 D65 1.99870 -0.00682 0.00000 -0.05791 -0.05808 1.94062 D66 0.00044 0.00069 0.00000 -0.00230 -0.00233 -0.00189 D67 -0.01852 0.00002 0.00000 0.00026 0.00023 -0.01828 D68 -2.07831 -0.00088 0.00000 0.02293 0.02332 -2.05499 D69 2.00699 -0.00614 0.00000 -0.06025 -0.06046 1.94653 D70 2.04303 0.00147 0.00000 -0.02419 -0.02457 2.01846 D71 2.02407 0.00080 0.00000 -0.02163 -0.02201 2.00206 D72 -0.03572 -0.00010 0.00000 0.00105 0.00108 -0.03464 D73 -2.23361 -0.00535 0.00000 -0.08213 -0.08270 -2.31631 D74 -2.00590 0.00689 0.00000 0.05812 0.05830 -1.94760 D75 -2.02486 0.00622 0.00000 0.06068 0.06086 -1.96400 D76 2.19854 0.00532 0.00000 0.08335 0.08395 2.28249 D77 0.00065 0.00006 0.00000 0.00018 0.00017 0.00082 D78 -1.94707 -0.00115 0.00000 -0.00310 -0.00279 -1.94986 D79 1.19271 -0.00112 0.00000 -0.00582 -0.00558 1.18713 D80 -2.31258 -0.00111 0.00000 -0.00121 -0.00172 -2.31430 D81 0.82720 -0.00109 0.00000 -0.00393 -0.00451 0.82269 D82 2.24406 0.00491 0.00000 0.07370 0.07446 2.31852 D83 -0.89935 0.00494 0.00000 0.07099 0.07167 -0.82767 D84 -0.02288 -0.00034 0.00000 -0.00705 -0.00718 -0.03005 D85 3.11691 -0.00031 0.00000 -0.00977 -0.00997 3.10694 D86 2.01415 0.00110 0.00000 -0.00087 -0.00102 2.01313 D87 -1.13384 0.00120 0.00000 0.00506 0.00494 -1.12890 D88 2.40401 0.00120 0.00000 -0.00105 -0.00049 2.40352 D89 -0.74398 0.00131 0.00000 0.00487 0.00547 -0.73851 D90 0.02187 0.00023 0.00000 0.00679 0.00693 0.02879 D91 -3.12612 0.00034 0.00000 0.01271 0.01288 -3.11324 D92 -2.19901 -0.00498 0.00000 -0.07736 -0.07817 -2.27718 D93 0.93619 -0.00487 0.00000 -0.07144 -0.07222 0.86398 D94 0.03689 0.00040 0.00000 0.01116 0.01129 0.04818 D95 -3.10328 0.00038 0.00000 0.01330 0.01348 -3.08980 D96 -0.03643 -0.00037 0.00000 -0.01105 -0.01119 -0.04762 D97 3.11028 -0.00046 0.00000 -0.01582 -0.01596 3.09432 Item Value Threshold Converged? Maximum Force 0.017262 0.000450 NO RMS Force 0.004774 0.000300 NO Maximum Displacement 0.206951 0.001800 NO RMS Displacement 0.055129 0.001200 NO Predicted change in Energy=-2.134434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267855 0.703686 -0.674100 2 1 0 3.024433 1.272587 -1.231658 3 6 0 2.221063 -0.685236 -0.707366 4 1 0 2.947877 -1.276502 -1.280874 5 6 0 1.263383 1.357215 0.046764 6 1 0 1.211132 2.461092 -0.014939 7 6 0 1.163677 -1.309631 -0.022982 8 1 0 1.114610 -2.415684 -0.087893 9 6 0 0.891645 0.768251 1.366384 10 1 0 -0.093458 1.183265 1.707048 11 1 0 1.668391 1.096747 2.110667 12 6 0 0.852857 -0.757457 1.333155 13 1 0 1.626658 -1.155014 2.045032 14 1 0 -0.145734 -1.136297 1.676687 15 6 0 -0.633093 0.699665 -1.278796 16 1 0 -0.495999 1.210920 -2.249583 17 6 0 -0.595943 -0.717612 -1.241892 18 1 0 -0.463005 -1.251868 -2.203984 19 8 0 -2.511317 -0.023500 -0.037948 20 6 0 -1.827274 1.121056 -0.497643 21 6 0 -1.777029 -1.153273 -0.433565 22 8 0 -2.316031 2.193490 -0.181123 23 8 0 -2.209883 -2.233831 -0.067478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098603 0.000000 3 C 1.390108 2.180219 0.000000 4 H 2.179851 2.550713 1.098529 0.000000 5 C 1.398466 2.177801 2.378543 3.396558 0.000000 6 H 2.153981 2.486164 3.376211 4.311437 1.106834 7 C 2.386757 3.404579 1.405815 2.183291 2.669621 8 H 3.376993 4.308011 2.145328 2.466132 3.778232 9 C 2.462051 3.398964 2.860142 3.926458 1.492134 10 H 3.387574 4.285465 3.831148 4.922179 2.151237 11 H 2.875549 3.611219 3.379678 4.332661 2.119333 12 C 2.857662 3.926205 2.457830 3.389936 2.509018 13 H 3.355529 4.310883 2.854768 3.580786 3.230532 14 H 3.838900 4.930634 3.389527 4.282202 3.295431 15 C 2.963304 3.702426 3.223459 4.090059 2.405432 16 H 3.221540 3.665162 3.654622 4.357287 2.896556 17 C 3.247124 4.131358 2.867453 3.587832 3.069631 18 H 3.690845 4.413674 3.124926 3.533675 3.854037 19 O 4.875856 5.809415 4.825084 5.737393 4.020188 20 C 4.120123 4.909257 4.437985 5.400352 3.147112 21 C 4.457268 5.438362 4.034695 4.801860 3.972074 22 O 4.845054 5.520167 5.399001 6.399924 3.682865 23 O 5.389539 6.406898 4.737181 5.384356 4.997224 6 7 8 9 10 6 H 0.000000 7 C 3.771031 0.000000 8 H 4.878277 1.109042 0.000000 9 C 2.208130 2.514345 3.507431 0.000000 10 H 2.509987 3.284497 4.199247 1.121925 0.000000 11 H 2.566851 3.255434 4.180611 1.124812 1.809560 12 C 3.507817 1.496867 2.199456 1.526563 2.191280 13 H 4.182387 2.124838 2.529990 2.167891 2.922427 14 H 4.200464 2.152551 2.517746 2.190832 2.320350 15 C 2.846248 2.973671 3.765383 3.053932 3.072513 16 H 3.077476 3.750394 4.518763 3.898298 3.977151 17 C 3.856825 2.220921 2.672294 3.350196 3.544302 18 H 4.623930 2.721434 2.884646 4.320126 4.621971 19 O 4.475528 3.893576 4.344236 3.765523 3.216727 20 C 3.355684 3.883212 4.618561 3.315357 2.805468 21 C 4.708290 2.973345 3.174075 3.748852 3.588321 22 O 3.541202 4.940166 5.746519 3.836049 3.086353 23 O 5.809338 3.498147 3.329526 4.548399 4.393717 11 12 13 14 15 11 H 0.000000 12 C 2.169722 0.000000 13 H 2.253104 1.124094 0.000000 14 H 2.909618 1.121926 1.810359 0.000000 15 C 4.116183 3.339691 4.426526 3.513282 0.000000 16 H 4.869230 4.304640 5.342942 4.587778 1.105715 17 C 4.433821 2.954907 3.991885 2.982631 1.418244 18 H 5.354910 3.806217 4.736054 3.895334 2.166422 19 O 4.831300 3.706249 4.768853 3.126383 2.364402 20 C 4.361600 3.750164 4.855444 3.556814 1.487898 21 C 4.838040 3.192847 4.210526 2.667316 2.335890 22 O 4.725544 4.587262 5.631433 4.387383 2.503734 23 O 5.556805 3.677204 4.510608 2.916745 3.543862 16 17 18 19 20 16 H 0.000000 17 C 2.178225 0.000000 18 H 2.463431 1.108478 0.000000 19 O 3.236762 2.366417 3.224311 0.000000 20 C 2.202195 2.334691 3.225461 1.410404 0.000000 21 C 3.244745 1.496047 2.206981 1.404307 2.275786 22 O 2.925147 3.543790 4.404108 2.230174 1.220321 23 O 4.423267 2.506585 2.929248 2.230987 3.403924 21 22 23 21 C 0.000000 22 O 3.399275 0.000000 23 O 1.220241 4.430052 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 2.465776 0.695092 -0.719350 2 1 0 3.178072 1.266624 -1.330018 3 6 0 2.403078 -0.692685 -0.769798 4 1 0 3.073286 -1.280630 -1.411598 5 6 0 1.531926 1.345209 0.093656 6 1 0 1.485211 2.450327 0.053485 7 6 0 1.401218 -1.319264 -0.008225 8 1 0 1.336289 -2.423690 -0.085681 9 6 0 1.267121 0.738214 1.430780 10 1 0 0.318246 1.155799 1.859704 11 1 0 2.106937 1.048314 2.111772 12 6 0 1.211093 -0.786393 1.377601 13 1 0 2.038305 -1.201683 2.015443 14 1 0 0.241434 -1.162468 1.798372 15 6 0 -0.475720 0.724655 -1.076973 16 1 0 -0.416055 1.250285 -2.047930 17 6 0 -0.449136 -0.693289 -1.065030 18 1 0 -0.402871 -1.213106 -2.042973 19 8 0 -2.249503 -0.002854 0.306797 20 6 0 -1.595734 1.143265 -0.191436 21 6 0 -1.562001 -1.132136 -0.166641 22 8 0 -2.045804 2.214466 0.181590 23 8 0 -1.972765 -2.214833 0.218103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292452 0.7688319 0.6091491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.9441163194 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.149181795524E-01 A.U. after 14 cycles Convg = 0.8220D-08 -V/T = 0.9997 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 -0.008983341 0.005127223 -0.002144960 2 1 -0.002903013 -0.000488355 -0.004655371 3 6 -0.008276401 -0.004631330 -0.001433875 4 1 -0.002804529 0.000833488 -0.004642507 5 6 0.008343498 0.008140426 0.001134644 6 1 -0.007957783 -0.003721846 -0.003488822 7 6 0.010404985 -0.010886695 0.001741376 8 1 -0.009006257 0.003854834 -0.003863781 9 6 -0.012028422 -0.004489844 -0.008033171 10 1 -0.000472912 -0.000950734 0.000260131 11 1 -0.000417203 0.001509551 -0.000040845 12 6 -0.011554498 0.005412189 -0.006992798 13 1 -0.000481344 -0.001494753 -0.000037854 14 1 -0.000438483 0.000906843 0.000362256 15 6 -0.000303468 -0.006466107 -0.004294914 16 1 0.015431939 0.006641051 0.012837971 17 6 -0.000636945 0.005976710 -0.006674896 18 1 0.015293852 -0.006266478 0.013015602 19 8 0.000661718 0.000217478 0.001365362 20 6 0.009141646 0.004333714 0.009280064 21 6 0.008789230 -0.003361279 0.008340432 22 8 -0.000923737 -0.000071580 -0.001128182 23 8 -0.000878532 -0.000124504 -0.000905863 ------------------------------------------------------------------- Cartesian Forces: Max 0.015431939 RMS 0.006212369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012648757 RMS 0.003211782 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04587 -0.00005 0.00014 0.00185 0.00591 Eigenvalues --- 0.00656 0.00894 0.01066 0.01305 0.01463 Eigenvalues --- 0.01577 0.01732 0.01745 0.02159 0.02253 Eigenvalues --- 0.02506 0.02574 0.02965 0.03070 0.03255 Eigenvalues --- 0.03364 0.03791 0.04505 0.05155 0.05394 Eigenvalues --- 0.05447 0.06134 0.06534 0.06702 0.06779 Eigenvalues --- 0.07178 0.09239 0.10077 0.10107 0.10593 Eigenvalues --- 0.11900 0.14593 0.15673 0.16160 0.19327 Eigenvalues --- 0.24480 0.25238 0.25773 0.26214 0.28266 Eigenvalues --- 0.28387 0.29957 0.30788 0.32124 0.32212 Eigenvalues --- 0.32291 0.33259 0.36004 0.36645 0.37108 Eigenvalues --- 0.38107 0.38595 0.41174 0.43491 0.56527 Eigenvalues --- 0.68127 1.18790 1.19549 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.44258 0.43366 0.26850 0.23623 0.23324 R14 D73 D76 D92 D6 1 0.21343 -0.13269 0.13079 -0.11851 -0.11772 RFO step: Lambda0=2.612359284D-05 Lambda=-3.07568636D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.05031548 RMS(Int)= 0.00070321 Iteration 2 RMS(Cart)= 0.00075718 RMS(Int)= 0.00037143 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00037143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07606 0.00011 0.00000 0.00024 0.00024 2.07630 R2 2.62692 0.00868 0.00000 0.01649 0.01656 2.64349 R3 2.64272 -0.00305 0.00000 -0.00845 -0.00855 2.63417 R4 2.07592 0.00012 0.00000 0.00022 0.00022 2.07614 R5 2.65661 -0.00330 0.00000 -0.01200 -0.01185 2.64476 R6 2.09161 -0.00033 0.00000 -0.00147 -0.00151 2.09011 R7 2.81973 -0.00139 0.00000 -0.00370 -0.00381 2.81592 R8 4.54561 -0.01038 0.00000 -0.09881 -0.09887 4.44674 R9 5.47370 -0.01265 0.00000 -0.15491 -0.15464 5.31906 R10 5.37863 -0.00705 0.00000 -0.08798 -0.08814 5.29049 R11 2.09579 -0.00044 0.00000 -0.00407 -0.00414 2.09164 R12 2.82867 -0.00131 0.00000 -0.00564 -0.00559 2.82308 R13 4.19693 -0.00944 0.00000 -0.04964 -0.04980 4.14714 R14 5.14277 -0.01218 0.00000 -0.11496 -0.11470 5.02806 R15 5.04990 -0.00676 0.00000 -0.05539 -0.05542 4.99448 R16 2.12013 0.00014 0.00000 0.00125 0.00125 2.12138 R17 2.12559 0.00013 0.00000 0.00112 0.00112 2.12670 R18 2.88479 0.00147 0.00000 -0.00296 -0.00303 2.88176 R19 2.12423 0.00017 0.00000 0.00138 0.00138 2.12561 R20 2.12013 0.00019 0.00000 0.00153 0.00153 2.12166 R21 2.08950 0.00102 0.00000 -0.00719 -0.00735 2.08215 R22 2.68009 -0.00157 0.00000 0.00031 0.00060 2.68069 R23 2.81172 -0.00135 0.00000 -0.00120 -0.00118 2.81054 R24 2.09472 0.00078 0.00000 -0.00987 -0.00996 2.08476 R25 2.82712 -0.00137 0.00000 -0.00299 -0.00286 2.82426 R26 2.66528 0.00078 0.00000 0.00049 0.00023 2.66550 R27 2.65376 0.00098 0.00000 0.00233 0.00213 2.65589 R28 2.30607 0.00001 0.00000 -0.00054 -0.00054 2.30553 R29 2.30592 0.00015 0.00000 -0.00036 -0.00036 2.30556 A1 2.12755 -0.00086 0.00000 -0.01143 -0.01120 2.11635 A2 2.11094 0.00029 0.00000 0.00204 0.00227 2.11321 A3 2.04326 0.00058 0.00000 0.00880 0.00828 2.05153 A4 2.12704 -0.00069 0.00000 -0.01029 -0.01019 2.11684 A5 2.04591 0.00025 0.00000 0.00655 0.00625 2.05216 A6 2.10917 0.00044 0.00000 0.00301 0.00310 2.11226 A7 2.06149 0.00007 0.00000 0.01154 0.01118 2.07267 A8 2.03796 0.00364 0.00000 0.02305 0.02181 2.05978 A9 1.72590 -0.00416 0.00000 -0.03174 -0.03122 1.69469 A10 1.57482 -0.00395 0.00000 -0.03000 -0.02975 1.54507 A11 2.01662 0.00095 0.00000 0.00117 0.00064 2.01726 A12 1.54830 -0.00001 0.00000 -0.01001 -0.00984 1.53846 A13 1.75487 -0.00521 0.00000 -0.03039 -0.03001 1.72486 A14 2.12924 -0.00401 0.00000 -0.01804 -0.01763 2.11161 A15 2.03503 0.00058 0.00000 0.01989 0.01887 2.05390 A16 2.01905 0.00402 0.00000 0.02816 0.02662 2.04567 A17 1.78272 -0.00434 0.00000 -0.03846 -0.03788 1.74484 A18 1.62082 -0.00395 0.00000 -0.03317 -0.03273 1.58809 A19 1.99515 0.00136 0.00000 0.00872 0.00751 2.00266 A20 1.51859 -0.00047 0.00000 -0.01637 -0.01597 1.50262 A21 1.80738 -0.00548 0.00000 -0.03847 -0.03801 1.76937 A22 2.20697 -0.00422 0.00000 -0.02825 -0.02800 2.17898 A23 1.91907 0.00003 0.00000 -0.00117 -0.00100 1.91807 A24 1.87327 -0.00098 0.00000 -0.00401 -0.00393 1.86933 A25 1.96229 0.00152 0.00000 0.01067 0.01024 1.97253 A26 1.87275 0.00012 0.00000 -0.00124 -0.00132 1.87143 A27 1.93265 0.00025 0.00000 -0.00075 -0.00056 1.93209 A28 1.90057 -0.00107 0.00000 -0.00419 -0.00413 1.89644 A29 1.96397 0.00128 0.00000 0.00848 0.00823 1.97220 A30 1.87585 -0.00110 0.00000 -0.00542 -0.00529 1.87056 A31 1.91524 0.00031 0.00000 0.00170 0.00171 1.91695 A32 1.89884 -0.00079 0.00000 -0.00094 -0.00099 1.89786 A33 1.93203 0.00013 0.00000 -0.00231 -0.00213 1.92990 A34 1.87483 0.00006 0.00000 -0.00212 -0.00216 1.87266 A35 1.81129 0.00184 0.00000 0.01536 0.01522 1.82651 A36 1.84008 -0.00574 0.00000 -0.05242 -0.05241 1.78768 A37 1.59417 -0.00297 0.00000 -0.04136 -0.04074 1.55343 A38 2.20174 0.00218 0.00000 0.02164 0.02161 2.22336 A39 1.68268 -0.00531 0.00000 -0.04993 -0.04978 1.63290 A40 2.07334 0.00219 0.00000 0.02687 0.02583 2.09917 A41 2.01474 0.00181 0.00000 0.03010 0.02872 2.04345 A42 1.86542 0.00079 0.00000 0.00100 0.00101 1.86643 A43 1.87697 0.00165 0.00000 0.00467 0.00461 1.88159 A44 1.82485 -0.00549 0.00000 -0.04587 -0.04590 1.77895 A45 2.29562 0.00204 0.00000 0.00920 0.00916 2.30479 A46 1.56258 -0.00328 0.00000 -0.04379 -0.04307 1.51951 A47 1.65788 -0.00493 0.00000 -0.04034 -0.04023 1.61765 A48 2.05127 0.00259 0.00000 0.03513 0.03411 2.08538 A49 1.85917 0.00071 0.00000 0.00109 0.00076 1.85992 A50 2.00786 0.00184 0.00000 0.03050 0.02890 2.03676 A51 1.88330 0.00018 0.00000 0.00158 0.00147 1.88477 A52 1.90768 -0.00087 0.00000 -0.00215 -0.00202 1.90566 A53 2.35536 0.00063 0.00000 0.00159 0.00153 2.35689 A54 2.02014 0.00024 0.00000 0.00055 0.00048 2.02063 A55 1.90788 -0.00086 0.00000 -0.00190 -0.00162 1.90626 A56 2.34622 0.00065 0.00000 0.00277 0.00261 2.34884 A57 2.02908 0.00021 0.00000 -0.00087 -0.00102 2.02807 D1 0.01614 -0.00019 0.00000 -0.00548 -0.00544 0.01070 D2 -3.07621 -0.00016 0.00000 0.01118 0.01115 -3.06506 D3 3.10068 -0.00003 0.00000 -0.01723 -0.01710 3.08358 D4 0.00833 0.00000 0.00000 -0.00057 -0.00051 0.00782 D5 0.07006 0.00018 0.00000 -0.01227 -0.01207 0.05799 D6 -2.45701 -0.00780 0.00000 -0.07126 -0.07151 -2.52852 D7 1.96494 -0.00049 0.00000 -0.02496 -0.02491 1.94003 D8 1.61750 -0.00194 0.00000 -0.03975 -0.03975 1.57775 D9 -3.01505 0.00007 0.00000 -0.00016 0.00003 -3.01502 D10 0.74105 -0.00791 0.00000 -0.05916 -0.05940 0.68165 D11 -1.12018 -0.00061 0.00000 -0.01286 -0.01280 -1.13298 D12 -1.46762 -0.00206 0.00000 -0.02764 -0.02764 -1.49526 D13 3.10284 -0.00063 0.00000 -0.01921 -0.01965 3.08319 D14 -0.75884 0.00771 0.00000 0.05842 0.05885 -0.69998 D15 1.19043 0.00029 0.00000 0.00145 0.00148 1.19191 D16 1.56541 0.00184 0.00000 0.01500 0.01490 1.58031 D17 0.00996 -0.00057 0.00000 -0.00233 -0.00271 0.00725 D18 2.43147 0.00778 0.00000 0.07529 0.07579 2.50726 D19 -1.90245 0.00036 0.00000 0.01832 0.01842 -1.88403 D20 -1.52747 0.00191 0.00000 0.03188 0.03184 -1.49563 D21 -2.86073 0.00559 0.00000 0.04809 0.04834 -2.81239 D22 1.39079 0.00598 0.00000 0.05243 0.05263 1.44342 D23 -0.69878 0.00703 0.00000 0.05388 0.05424 -0.64454 D24 0.87962 -0.00184 0.00000 -0.01278 -0.01264 0.86698 D25 -1.15204 -0.00145 0.00000 -0.00844 -0.00835 -1.16040 D26 3.04158 -0.00040 0.00000 -0.00700 -0.00675 3.03483 D27 -1.01663 -0.00106 0.00000 0.00120 0.00125 -1.01538 D28 -3.04830 -0.00067 0.00000 0.00554 0.00554 -3.04276 D29 1.14532 0.00038 0.00000 0.00699 0.00715 1.15247 D30 -0.96372 0.00012 0.00000 0.01199 0.01171 -0.95202 D31 -2.99539 0.00051 0.00000 0.01633 0.01599 -2.97940 D32 1.19823 0.00156 0.00000 0.01777 0.01760 1.21583 D33 1.01142 0.00085 0.00000 0.00524 0.00538 1.01680 D34 2.96969 0.00029 0.00000 -0.00733 -0.00741 2.96228 D35 -1.07465 -0.00025 0.00000 -0.00085 -0.00105 -1.07570 D36 0.88362 -0.00080 0.00000 -0.01342 -0.01385 0.86977 D37 0.73333 -0.00693 0.00000 -0.05593 -0.05643 0.67690 D38 -1.35680 -0.00600 0.00000 -0.05629 -0.05664 -1.41344 D39 2.89285 -0.00562 0.00000 -0.05165 -0.05203 2.84081 D40 -3.11197 0.00087 0.00000 0.02427 0.02418 -3.08779 D41 1.08109 0.00180 0.00000 0.02392 0.02397 1.10506 D42 -0.95245 0.00218 0.00000 0.02855 0.02858 -0.92387 D43 -1.20149 -0.00020 0.00000 0.00090 0.00074 -1.20076 D44 2.99156 0.00074 0.00000 0.00054 0.00052 2.99209 D45 0.95802 0.00111 0.00000 0.00518 0.00513 0.96315 D46 -1.27554 -0.00140 0.00000 -0.00999 -0.00992 -1.28546 D47 2.91752 -0.00047 0.00000 -0.01035 -0.01013 2.90739 D48 0.88398 -0.00010 0.00000 -0.00571 -0.00553 0.87846 D49 -1.00437 -0.00065 0.00000 -0.00095 -0.00139 -1.00576 D50 -2.97605 0.00036 0.00000 0.01667 0.01628 -2.95977 D51 1.09916 -0.00014 0.00000 -0.00068 -0.00018 1.09898 D52 -0.87252 0.00087 0.00000 0.01694 0.01748 -0.85504 D53 -0.02446 0.00015 0.00000 0.00331 0.00319 -0.02128 D54 2.05228 -0.00096 0.00000 0.00118 0.00103 2.05331 D55 -2.17462 -0.00128 0.00000 -0.00332 -0.00344 -2.17806 D56 2.12993 0.00149 0.00000 0.00898 0.00895 2.13888 D57 -2.07651 0.00038 0.00000 0.00685 0.00679 -2.06972 D58 -0.02023 0.00006 0.00000 0.00235 0.00233 -0.01790 D59 -2.09809 0.00114 0.00000 0.00448 0.00452 -2.09358 D60 -0.02135 0.00003 0.00000 0.00234 0.00236 -0.01899 D61 2.03493 -0.00030 0.00000 -0.00216 -0.00211 2.03282 D62 -0.00780 -0.00004 0.00000 -0.00101 -0.00102 -0.00882 D63 -0.02420 0.00001 0.00000 0.00243 0.00250 -0.02170 D64 -2.06090 0.00019 0.00000 0.02276 0.02309 -2.03781 D65 1.94062 -0.00524 0.00000 -0.05068 -0.05081 1.88981 D66 -0.00189 -0.00002 0.00000 -0.00437 -0.00452 -0.00641 D67 -0.01828 0.00002 0.00000 -0.00093 -0.00100 -0.01928 D68 -2.05499 0.00020 0.00000 0.01940 0.01959 -2.03540 D69 1.94653 -0.00522 0.00000 -0.05404 -0.05431 1.89222 D70 2.01846 -0.00023 0.00000 -0.01949 -0.01973 1.99873 D71 2.00206 -0.00018 0.00000 -0.01605 -0.01621 1.98585 D72 -0.03464 0.00000 0.00000 0.00428 0.00438 -0.03026 D73 -2.31631 -0.00543 0.00000 -0.06916 -0.06952 -2.38583 D74 -1.94760 0.00526 0.00000 0.05045 0.05055 -1.89705 D75 -1.96400 0.00531 0.00000 0.05389 0.05407 -1.90993 D76 2.28249 0.00549 0.00000 0.07422 0.07466 2.35715 D77 0.00082 0.00006 0.00000 0.00078 0.00076 0.00158 D78 -1.94986 -0.00046 0.00000 -0.00020 -0.00034 -1.95020 D79 1.18713 -0.00056 0.00000 -0.00214 -0.00226 1.18487 D80 -2.31430 -0.00063 0.00000 -0.00459 -0.00534 -2.31964 D81 0.82269 -0.00073 0.00000 -0.00654 -0.00726 0.81543 D82 2.31852 0.00500 0.00000 0.06136 0.06197 2.38050 D83 -0.82767 0.00490 0.00000 0.05942 0.06006 -0.76762 D84 -0.03005 -0.00050 0.00000 -0.00477 -0.00470 -0.03476 D85 3.10694 -0.00060 0.00000 -0.00672 -0.00662 3.10032 D86 2.01313 0.00013 0.00000 -0.01094 -0.01066 2.00246 D87 -1.12890 0.00051 0.00000 -0.00346 -0.00324 -1.13214 D88 2.40352 0.00045 0.00000 -0.00658 -0.00596 2.39756 D89 -0.73851 0.00082 0.00000 0.00090 0.00147 -0.73704 D90 0.02879 0.00039 0.00000 0.00345 0.00341 0.03220 D91 -3.11324 0.00077 0.00000 0.01093 0.01084 -3.10240 D92 -2.27718 -0.00532 0.00000 -0.07097 -0.07152 -2.34870 D93 0.86398 -0.00494 0.00000 -0.06349 -0.06409 0.79988 D94 0.04818 0.00074 0.00000 0.00697 0.00688 0.05506 D95 -3.08980 0.00082 0.00000 0.00850 0.00838 -3.08142 D96 -0.04762 -0.00070 0.00000 -0.00649 -0.00641 -0.05404 D97 3.09432 -0.00100 0.00000 -0.01245 -0.01231 3.08201 Item Value Threshold Converged? Maximum Force 0.012649 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.194190 0.001800 NO RMS Displacement 0.050468 0.001200 NO Predicted change in Energy=-1.494408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233081 0.707829 -0.697850 2 1 0 2.971682 1.270634 -1.285155 3 6 0 2.194889 -0.690204 -0.727648 4 1 0 2.908437 -1.267715 -1.331261 5 6 0 1.247368 1.364074 0.037536 6 1 0 1.184079 2.466658 -0.022648 7 6 0 1.164556 -1.325395 -0.025029 8 1 0 1.099162 -2.428174 -0.093709 9 6 0 0.827710 0.765449 1.335995 10 1 0 -0.170826 1.177405 1.641642 11 1 0 1.575371 1.095525 2.109677 12 6 0 0.796046 -0.758911 1.307285 13 1 0 1.542413 -1.149954 2.052439 14 1 0 -0.214385 -1.138470 1.616310 15 6 0 -0.587502 0.698464 -1.276753 16 1 0 -0.422975 1.236022 -2.224372 17 6 0 -0.556644 -0.719385 -1.244194 18 1 0 -0.395220 -1.280610 -2.180163 19 8 0 -2.420512 -0.017006 0.030381 20 6 0 -1.746377 1.125802 -0.448273 21 6 0 -1.706033 -1.151159 -0.392071 22 8 0 -2.213270 2.199565 -0.105454 23 8 0 -2.126235 -2.228376 -0.002774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098730 0.000000 3 C 1.398872 2.181538 0.000000 4 H 2.181763 2.539556 1.098644 0.000000 5 C 1.393944 2.175201 2.388171 3.399863 0.000000 6 H 2.156335 2.493977 3.388884 4.316413 1.106037 7 C 2.393415 3.404848 1.399545 2.179608 2.691471 8 H 3.388993 4.313590 2.150125 2.480257 3.797412 9 C 2.472835 3.423778 2.871711 3.946825 1.490120 10 H 3.387107 4.295369 3.833811 4.929364 2.149250 11 H 2.909483 3.674946 3.409258 4.382011 2.115058 12 C 2.870011 3.946289 2.470311 3.418041 2.514562 13 H 3.390054 4.363667 2.892400 3.650933 3.235308 14 H 3.841126 4.936933 3.391118 4.296149 3.300300 15 C 2.879394 3.604891 3.157786 4.011287 2.353113 16 H 3.108680 3.522360 3.578231 4.262000 2.814724 17 C 3.180881 4.051042 2.799751 3.509278 3.039424 18 H 3.613740 4.318092 3.027713 3.411004 3.822387 19 O 4.765673 5.697755 4.725435 5.640571 3.919283 20 C 4.009124 4.793895 4.348506 5.308096 3.042252 21 C 4.366458 5.342630 3.942370 4.710519 3.903017 22 O 4.727182 5.397994 5.307519 6.305277 3.562936 23 O 5.301705 6.314771 4.643655 5.294872 4.928339 6 7 8 9 10 6 H 0.000000 7 C 3.792104 0.000000 8 H 4.896084 1.106849 0.000000 9 C 2.206132 2.517434 3.509553 0.000000 10 H 2.503558 3.290143 4.198156 1.122588 0.000000 11 H 2.565136 3.253704 4.183078 1.125403 1.809687 12 C 3.510497 1.493909 2.200250 1.524959 2.189967 13 H 4.185005 2.118827 2.536980 2.166301 2.918996 14 H 4.199861 2.151839 2.512550 2.188480 2.316423 15 C 2.799605 2.955085 3.744369 2.972165 2.986643 16 H 2.990765 3.730713 4.503660 3.802875 3.874671 17 C 3.830557 2.194571 2.642965 3.283069 3.474869 18 H 4.603377 2.660736 2.811294 4.247974 4.549548 19 O 4.377725 3.816761 4.268165 3.587173 3.013945 20 C 3.250635 3.828973 4.566569 3.152680 2.617780 21 C 4.645194 2.899199 3.096595 3.616552 3.451820 22 O 3.408839 4.882778 5.691073 3.658145 2.875541 23 O 5.744730 3.412503 3.232858 4.413738 4.257590 11 12 13 14 15 11 H 0.000000 12 C 2.165667 0.000000 13 H 2.246450 1.124825 0.000000 14 H 2.904716 1.122734 1.810160 0.000000 15 C 4.037770 3.273439 4.363108 3.447225 0.000000 16 H 4.774631 4.235371 5.277001 4.520239 1.101825 17 C 4.368963 2.888144 3.931821 2.911229 1.418559 18 H 5.285071 3.722040 4.656868 3.803435 2.184001 19 O 4.639858 3.539372 4.590976 2.939362 2.362292 20 C 4.192617 3.619122 4.716859 3.425848 1.487275 21 C 4.698292 3.049929 4.065468 2.501753 2.335569 22 O 4.525430 4.450213 5.475485 4.254703 2.503671 23 O 5.404874 3.523536 4.341184 2.732124 3.543602 16 17 18 19 20 16 H 0.000000 17 C 2.191400 0.000000 18 H 2.517174 1.103209 0.000000 19 O 3.262537 2.364716 3.253462 0.000000 20 C 2.217671 2.335309 3.258203 1.410524 0.000000 21 C 3.271421 1.494535 2.220869 1.405436 2.278012 22 O 2.936560 3.544208 4.440872 2.230378 1.220034 23 O 4.454059 2.506350 2.938655 2.231111 3.404889 21 22 23 21 C 0.000000 22 O 3.400999 0.000000 23 O 1.220048 4.429986 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 2.429428 0.699200 -0.670671 2 1 0 3.142582 1.264279 -1.286548 3 6 0 2.377822 -0.697939 -0.717382 4 1 0 3.055375 -1.272607 -1.363678 5 6 0 1.487313 1.352903 0.121902 6 1 0 1.430545 2.456682 0.079843 7 6 0 1.378447 -1.334700 0.027274 8 1 0 1.300262 -2.435868 -0.052922 9 6 0 1.127887 0.739607 1.431535 10 1 0 0.149419 1.155129 1.792291 11 1 0 1.916039 1.052992 2.171223 12 6 0 1.081773 -0.783910 1.383880 13 1 0 1.861032 -1.191145 2.085412 14 1 0 0.084815 -1.159754 1.737924 15 6 0 -0.416515 0.720113 -1.107797 16 1 0 -0.294901 1.269481 -2.055121 17 6 0 -0.396216 -0.698252 -1.095957 18 1 0 -0.286531 -1.247663 -2.046319 19 8 0 -2.188047 0.001003 0.279640 20 6 0 -1.528883 1.145008 -0.216681 21 6 0 -1.505288 -1.132762 -0.193297 22 8 0 -1.968866 2.217547 0.163527 23 8 0 -1.914744 -2.211942 0.201966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263440 0.8116087 0.6346626 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5517127474 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.297025906584E-01 A.U. after 14 cycles Convg = 0.6450D-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 -0.005934811 -0.003259483 -0.001671845 2 1 -0.002632456 -0.000455220 -0.003749708 3 6 -0.004479061 0.003993043 -0.000887394 4 1 -0.002510316 0.000725468 -0.003660378 5 6 0.003767271 0.004859846 -0.001212419 6 1 -0.006353392 -0.003186602 -0.003076010 7 6 0.005971892 -0.007248226 0.000430143 8 1 -0.006940609 0.002666276 -0.003145281 9 6 -0.007781452 -0.003194265 -0.005398695 10 1 -0.000562804 -0.000883493 0.000150030 11 1 -0.000618744 0.001453234 0.000312272 12 6 -0.007280205 0.003912215 -0.004609988 13 1 -0.000665395 -0.001204677 0.000360539 14 1 -0.000150347 0.000707491 0.000592392 15 6 0.000048359 -0.006821147 -0.002485240 16 1 0.012779227 0.005210073 0.010987928 17 6 -0.001489322 0.007029727 -0.004688784 18 1 0.012287614 -0.004850563 0.010282252 19 8 0.000753925 0.000070602 0.002068825 20 6 0.007520434 0.002139018 0.005813947 21 6 0.006536987 -0.001535761 0.005081705 22 8 -0.001080984 0.000675008 -0.000708013 23 8 -0.001185813 -0.000802566 -0.000786279 ------------------------------------------------------------------- Cartesian Forces: Max 0.012779227 RMS 0.004614091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010447079 RMS 0.002319469 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04567 0.00011 0.00080 0.00185 0.00582 Eigenvalues --- 0.00653 0.00893 0.00987 0.01299 0.01456 Eigenvalues --- 0.01577 0.01727 0.01874 0.02152 0.02329 Eigenvalues --- 0.02497 0.02656 0.02901 0.03062 0.03254 Eigenvalues --- 0.03361 0.03779 0.04509 0.05095 0.05342 Eigenvalues --- 0.05359 0.06006 0.06505 0.06680 0.06755 Eigenvalues --- 0.07148 0.09226 0.10050 0.10071 0.10537 Eigenvalues --- 0.11829 0.14570 0.15625 0.16085 0.19301 Eigenvalues --- 0.24430 0.25180 0.25756 0.26195 0.28224 Eigenvalues --- 0.28311 0.29954 0.30781 0.32069 0.32206 Eigenvalues --- 0.32291 0.33248 0.35996 0.36641 0.37080 Eigenvalues --- 0.38104 0.38563 0.41168 0.43499 0.56497 Eigenvalues --- 0.68220 1.18790 1.19549 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R9 R15 1 0.45822 0.43559 0.28226 0.25889 0.24075 R14 D73 D76 D6 D92 1 0.22790 -0.12380 0.12074 -0.11034 -0.10900 RFO step: Lambda0=3.151878013D-04 Lambda=-2.07698416D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.04416115 RMS(Int)= 0.00084941 Iteration 2 RMS(Cart)= 0.00075774 RMS(Int)= 0.00046901 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00046901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07630 0.00000 0.00000 0.00077 0.00077 2.07707 R2 2.64349 -0.00027 0.00000 0.00718 0.00733 2.65081 R3 2.63417 -0.00144 0.00000 -0.01010 -0.01020 2.62397 R4 2.07614 0.00000 0.00000 0.00058 0.00058 2.07672 R5 2.64476 -0.00098 0.00000 -0.01031 -0.01007 2.63469 R6 2.09011 -0.00019 0.00000 -0.00325 -0.00322 2.08689 R7 2.81592 -0.00044 0.00000 -0.00249 -0.00260 2.81332 R8 4.44674 -0.00823 0.00000 -0.07501 -0.07505 4.37169 R9 5.31906 -0.01045 0.00000 -0.16783 -0.16778 5.15127 R10 5.29049 -0.00606 0.00000 -0.08462 -0.08471 5.20578 R11 2.09164 0.00010 0.00000 -0.00437 -0.00436 2.08728 R12 2.82308 0.00004 0.00000 -0.00200 -0.00196 2.82112 R13 4.14714 -0.00698 0.00000 -0.01393 -0.01410 4.13304 R14 5.02806 -0.00919 0.00000 -0.10813 -0.10808 4.91998 R15 4.99448 -0.00515 0.00000 -0.03703 -0.03695 4.95753 R16 2.12138 0.00022 0.00000 0.00200 0.00200 2.12338 R17 2.12670 0.00023 0.00000 0.00132 0.00132 2.12802 R18 2.88176 0.00037 0.00000 -0.00271 -0.00280 2.87896 R19 2.12561 0.00022 0.00000 0.00139 0.00139 2.12700 R20 2.12166 0.00006 0.00000 0.00138 0.00138 2.12304 R21 2.08215 0.00056 0.00000 -0.00740 -0.00740 2.07475 R22 2.68069 -0.00402 0.00000 -0.02439 -0.02415 2.65654 R23 2.81054 -0.00116 0.00000 -0.00187 -0.00184 2.80870 R24 2.08476 0.00052 0.00000 -0.00894 -0.00884 2.07592 R25 2.82426 -0.00086 0.00000 -0.00130 -0.00114 2.82312 R26 2.66550 0.00052 0.00000 0.00172 0.00143 2.66694 R27 2.65589 0.00046 0.00000 0.00309 0.00289 2.65877 R28 2.30553 0.00081 0.00000 0.00041 0.00041 2.30594 R29 2.30556 0.00087 0.00000 0.00050 0.00050 2.30606 A1 2.11635 -0.00083 0.00000 -0.01041 -0.01021 2.10614 A2 2.11321 -0.00002 0.00000 0.00024 0.00044 2.11365 A3 2.05153 0.00084 0.00000 0.00906 0.00850 2.06003 A4 2.11684 -0.00072 0.00000 -0.00913 -0.00913 2.10772 A5 2.05216 0.00061 0.00000 0.00730 0.00706 2.05922 A6 2.11226 0.00009 0.00000 0.00050 0.00050 2.11277 A7 2.07267 0.00031 0.00000 0.01561 0.01476 2.08743 A8 2.05978 0.00232 0.00000 0.02301 0.02166 2.08144 A9 1.69469 -0.00331 0.00000 -0.04490 -0.04445 1.65024 A10 1.54507 -0.00315 0.00000 -0.04527 -0.04508 1.49999 A11 2.01726 0.00020 0.00000 0.00001 -0.00075 2.01650 A12 1.53846 -0.00023 0.00000 -0.02082 -0.02030 1.51816 A13 1.72486 -0.00284 0.00000 -0.01812 -0.01761 1.70726 A14 2.11161 -0.00187 0.00000 -0.00255 -0.00214 2.10947 A15 2.05390 0.00078 0.00000 0.02411 0.02266 2.07656 A16 2.04567 0.00234 0.00000 0.02494 0.02330 2.06898 A17 1.74484 -0.00347 0.00000 -0.05239 -0.05191 1.69293 A18 1.58809 -0.00310 0.00000 -0.04773 -0.04711 1.54098 A19 2.00266 0.00049 0.00000 0.00649 0.00510 2.00776 A20 1.50262 -0.00054 0.00000 -0.02390 -0.02320 1.47942 A21 1.76937 -0.00299 0.00000 -0.02383 -0.02334 1.74603 A22 2.17898 -0.00205 0.00000 -0.01253 -0.01248 2.16650 A23 1.91807 0.00029 0.00000 0.00077 0.00096 1.91903 A24 1.86933 -0.00050 0.00000 -0.00338 -0.00334 1.86599 A25 1.97253 0.00052 0.00000 0.00886 0.00846 1.98099 A26 1.87143 -0.00011 0.00000 -0.00345 -0.00352 1.86791 A27 1.93209 0.00018 0.00000 -0.00337 -0.00324 1.92885 A28 1.89644 -0.00045 0.00000 -0.00008 0.00001 1.89645 A29 1.97220 0.00017 0.00000 0.00671 0.00647 1.97867 A30 1.87056 -0.00033 0.00000 -0.00274 -0.00261 1.86795 A31 1.91695 0.00055 0.00000 0.00515 0.00516 1.92210 A32 1.89786 -0.00029 0.00000 0.00273 0.00270 1.90056 A33 1.92990 0.00015 0.00000 -0.00552 -0.00538 1.92452 A34 1.87266 -0.00030 0.00000 -0.00700 -0.00703 1.86563 A35 1.82651 0.00147 0.00000 0.01966 0.01946 1.84598 A36 1.78768 -0.00412 0.00000 -0.04987 -0.04979 1.73789 A37 1.55343 -0.00246 0.00000 -0.05988 -0.05887 1.49456 A38 2.22336 0.00182 0.00000 0.02644 0.02634 2.24970 A39 1.63290 -0.00391 0.00000 -0.05124 -0.05104 1.58186 A40 2.09917 0.00145 0.00000 0.03398 0.03264 2.13181 A41 2.04345 0.00104 0.00000 0.02534 0.02280 2.06625 A42 1.86643 0.00081 0.00000 0.00556 0.00562 1.87205 A43 1.88159 0.00102 0.00000 0.00118 0.00112 1.88271 A44 1.77895 -0.00378 0.00000 -0.03619 -0.03610 1.74285 A45 2.30479 0.00145 0.00000 0.00484 0.00473 2.30952 A46 1.51951 -0.00252 0.00000 -0.05667 -0.05569 1.46382 A47 1.61765 -0.00350 0.00000 -0.03422 -0.03415 1.58350 A48 2.08538 0.00173 0.00000 0.04332 0.04216 2.12754 A49 1.85992 0.00080 0.00000 0.00380 0.00341 1.86333 A50 2.03676 0.00094 0.00000 0.02242 0.01990 2.05667 A51 1.88477 -0.00066 0.00000 -0.00252 -0.00265 1.88212 A52 1.90566 -0.00043 0.00000 -0.00362 -0.00348 1.90218 A53 2.35689 0.00033 0.00000 0.00236 0.00229 2.35917 A54 2.02063 0.00010 0.00000 0.00125 0.00118 2.02180 A55 1.90626 -0.00054 0.00000 -0.00307 -0.00275 1.90352 A56 2.34884 0.00041 0.00000 0.00287 0.00270 2.35153 A57 2.02807 0.00013 0.00000 0.00014 -0.00004 2.02803 D1 0.01070 -0.00013 0.00000 -0.00537 -0.00538 0.00532 D2 -3.06506 0.00023 0.00000 0.01752 0.01752 -3.04754 D3 3.08358 -0.00033 0.00000 -0.02376 -0.02376 3.05982 D4 0.00782 0.00003 0.00000 -0.00087 -0.00087 0.00695 D5 0.05799 0.00007 0.00000 -0.00713 -0.00667 0.05132 D6 -2.52852 -0.00537 0.00000 -0.08042 -0.08080 -2.60932 D7 1.94003 -0.00075 0.00000 -0.03935 -0.03936 1.90067 D8 1.57775 -0.00195 0.00000 -0.05667 -0.05676 1.52099 D9 -3.01502 0.00030 0.00000 0.01167 0.01224 -3.00278 D10 0.68165 -0.00514 0.00000 -0.06163 -0.06189 0.61977 D11 -1.13298 -0.00052 0.00000 -0.02055 -0.02045 -1.15343 D12 -1.49526 -0.00172 0.00000 -0.03787 -0.03785 -1.53311 D13 3.08319 -0.00080 0.00000 -0.02874 -0.02959 3.05360 D14 -0.69998 0.00501 0.00000 0.06044 0.06085 -0.63913 D15 1.19191 0.00023 0.00000 0.00977 0.00974 1.20164 D16 1.58031 0.00145 0.00000 0.02372 0.02366 1.60397 D17 0.00725 -0.00041 0.00000 -0.00553 -0.00625 0.00100 D18 2.50726 0.00540 0.00000 0.08365 0.08419 2.59145 D19 -1.88403 0.00063 0.00000 0.03298 0.03308 -1.85095 D20 -1.49563 0.00185 0.00000 0.04694 0.04700 -1.44863 D21 -2.81239 0.00416 0.00000 0.05740 0.05765 -2.75473 D22 1.44342 0.00442 0.00000 0.06296 0.06317 1.50659 D23 -0.64454 0.00499 0.00000 0.06002 0.06033 -0.58420 D24 0.86698 -0.00111 0.00000 -0.01820 -0.01806 0.84892 D25 -1.16040 -0.00086 0.00000 -0.01264 -0.01254 -1.17294 D26 3.03483 -0.00028 0.00000 -0.01559 -0.01538 3.01945 D27 -1.01538 -0.00070 0.00000 0.00093 0.00099 -1.01439 D28 -3.04276 -0.00045 0.00000 0.00649 0.00651 -3.03625 D29 1.15247 0.00013 0.00000 0.00355 0.00367 1.15614 D30 -0.95202 0.00026 0.00000 0.01119 0.01078 -0.94123 D31 -2.97940 0.00052 0.00000 0.01675 0.01630 -2.96310 D32 1.21583 0.00109 0.00000 0.01381 0.01346 1.22930 D33 1.01680 0.00040 0.00000 0.01142 0.01141 1.02821 D34 2.96228 0.00027 0.00000 0.00581 0.00531 2.96759 D35 -1.07570 -0.00052 0.00000 0.00300 0.00279 -1.07291 D36 0.86977 -0.00065 0.00000 -0.00260 -0.00330 0.86647 D37 0.67690 -0.00491 0.00000 -0.05625 -0.05662 0.62028 D38 -1.41344 -0.00443 0.00000 -0.06183 -0.06212 -1.47556 D39 2.84081 -0.00418 0.00000 -0.05472 -0.05502 2.78579 D40 -3.08779 0.00081 0.00000 0.03648 0.03639 -3.05139 D41 1.10506 0.00130 0.00000 0.03089 0.03089 1.13595 D42 -0.92387 0.00154 0.00000 0.03801 0.03799 -0.88588 D43 -1.20076 0.00013 0.00000 0.01087 0.01081 -1.18995 D44 2.99209 0.00061 0.00000 0.00529 0.00531 2.99740 D45 0.96315 0.00086 0.00000 0.01240 0.01241 0.97556 D46 -1.28546 -0.00084 0.00000 0.00098 0.00105 -1.28440 D47 2.90739 -0.00035 0.00000 -0.00461 -0.00444 2.90294 D48 0.87846 -0.00011 0.00000 0.00251 0.00265 0.88111 D49 -1.00576 -0.00007 0.00000 -0.00542 -0.00571 -1.01146 D50 -2.95977 0.00030 0.00000 0.00555 0.00542 -2.95436 D51 1.09898 0.00029 0.00000 -0.00413 -0.00372 1.09525 D52 -0.85504 0.00067 0.00000 0.00685 0.00740 -0.84764 D53 -0.02128 -0.00002 0.00000 -0.00154 -0.00170 -0.02298 D54 2.05331 -0.00052 0.00000 0.00103 0.00091 2.05422 D55 -2.17806 -0.00098 0.00000 -0.00902 -0.00911 -2.18717 D56 2.13888 0.00089 0.00000 0.00344 0.00335 2.14223 D57 -2.06972 0.00039 0.00000 0.00602 0.00596 -2.06376 D58 -0.01790 -0.00007 0.00000 -0.00404 -0.00406 -0.02196 D59 -2.09358 0.00058 0.00000 -0.00275 -0.00277 -2.09635 D60 -0.01899 0.00008 0.00000 -0.00017 -0.00017 -0.01916 D61 2.03282 -0.00038 0.00000 -0.01022 -0.01018 2.02264 D62 -0.00882 -0.00003 0.00000 -0.00121 -0.00126 -0.01008 D63 -0.02170 -0.00008 0.00000 0.00383 0.00404 -0.01766 D64 -2.03781 0.00050 0.00000 0.04075 0.04138 -1.99643 D65 1.88981 -0.00352 0.00000 -0.04002 -0.04011 1.84970 D66 -0.00641 0.00002 0.00000 -0.00658 -0.00690 -0.01331 D67 -0.01928 -0.00004 0.00000 -0.00153 -0.00161 -0.02089 D68 -2.03540 0.00055 0.00000 0.03538 0.03573 -1.99966 D69 1.89222 -0.00347 0.00000 -0.04538 -0.04575 1.84647 D70 1.99873 -0.00049 0.00000 -0.03856 -0.03907 1.95966 D71 1.98585 -0.00055 0.00000 -0.03352 -0.03378 1.95208 D72 -0.03026 0.00004 0.00000 0.00340 0.00356 -0.02670 D73 -2.38583 -0.00398 0.00000 -0.07737 -0.07792 -2.46375 D74 -1.89705 0.00365 0.00000 0.04409 0.04414 -1.85291 D75 -1.90993 0.00359 0.00000 0.04914 0.04943 -1.86049 D76 2.35715 0.00417 0.00000 0.08606 0.08677 2.44392 D77 0.00158 0.00016 0.00000 0.00529 0.00529 0.00687 D78 -1.95020 -0.00050 0.00000 -0.00630 -0.00614 -1.95633 D79 1.18487 -0.00056 0.00000 -0.00875 -0.00864 1.17624 D80 -2.31964 -0.00076 0.00000 -0.01046 -0.01095 -2.33059 D81 0.81543 -0.00082 0.00000 -0.01291 -0.01345 0.80199 D82 2.38050 0.00393 0.00000 0.08143 0.08199 2.46249 D83 -0.76762 0.00388 0.00000 0.07898 0.07949 -0.68813 D84 -0.03476 -0.00026 0.00000 -0.00284 -0.00284 -0.03760 D85 3.10032 -0.00032 0.00000 -0.00529 -0.00534 3.09497 D86 2.00246 -0.00014 0.00000 -0.01841 -0.01834 1.98412 D87 -1.13214 0.00025 0.00000 -0.00862 -0.00859 -1.14073 D88 2.39756 0.00025 0.00000 -0.01555 -0.01530 2.38227 D89 -0.73704 0.00064 0.00000 -0.00577 -0.00555 -0.74258 D90 0.03220 0.00000 0.00000 -0.00614 -0.00612 0.02608 D91 -3.10240 0.00039 0.00000 0.00364 0.00363 -3.09877 D92 -2.34870 -0.00430 0.00000 -0.09550 -0.09572 -2.44442 D93 0.79988 -0.00390 0.00000 -0.08572 -0.08597 0.71391 D94 0.05506 0.00022 0.00000 -0.00123 -0.00122 0.05383 D95 -3.08142 0.00027 0.00000 0.00068 0.00073 -3.08069 D96 -0.05404 -0.00012 0.00000 0.00453 0.00449 -0.04955 D97 3.08201 -0.00044 0.00000 -0.00322 -0.00322 3.07879 Item Value Threshold Converged? Maximum Force 0.010447 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.184410 0.001800 NO RMS Displacement 0.044208 0.001200 NO Predicted change in Energy=-1.098207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190201 0.710684 -0.722595 2 1 0 2.896785 1.269032 -1.352744 3 6 0 2.162308 -0.691555 -0.748164 4 1 0 2.849190 -1.255745 -1.394367 5 6 0 1.232774 1.368644 0.037982 6 1 0 1.146054 2.467703 -0.026077 7 6 0 1.169309 -1.339623 -0.014812 8 1 0 1.079391 -2.437942 -0.089797 9 6 0 0.779731 0.762758 1.320175 10 1 0 -0.231496 1.165875 1.598561 11 1 0 1.500556 1.102554 2.115823 12 6 0 0.759897 -0.760442 1.298811 13 1 0 1.484933 -1.145231 2.068974 14 1 0 -0.256751 -1.140509 1.588897 15 6 0 -0.545131 0.688857 -1.276840 16 1 0 -0.333107 1.259299 -2.190648 17 6 0 -0.524171 -0.716525 -1.250662 18 1 0 -0.318326 -1.310885 -2.151291 19 8 0 -2.345508 -0.009193 0.078552 20 6 0 -1.672821 1.129236 -0.414590 21 6 0 -1.653623 -1.147965 -0.373154 22 8 0 -2.115685 2.207104 -0.052532 23 8 0 -2.069695 -2.224064 0.024411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099136 0.000000 3 C 1.402750 2.179192 0.000000 4 H 2.179997 2.525569 1.098952 0.000000 5 C 1.388545 2.170938 2.393006 3.398800 0.000000 6 H 2.159281 2.502382 3.396335 4.317054 1.104334 7 C 2.397277 3.402840 1.394218 2.175364 2.709524 8 H 3.398261 4.317361 2.157781 2.496333 3.811817 9 C 2.482951 3.447133 2.881765 3.965571 1.488746 10 H 3.385200 4.301974 3.832422 4.930769 2.149560 11 H 2.947166 3.742743 3.443713 4.438673 2.111856 12 C 2.880289 3.964316 2.482258 3.444368 2.519188 13 H 3.425593 4.419293 2.932733 3.723995 3.241617 14 H 3.841548 4.940033 3.393414 4.308133 3.304522 15 C 2.791005 3.491296 3.084681 3.913656 2.313398 16 H 2.970394 3.336821 3.480472 4.133584 2.725936 17 C 3.111848 3.956740 2.733184 3.419206 3.015855 18 H 3.524291 4.198879 2.916484 3.257166 3.791926 19 O 4.661836 5.582481 4.633517 5.541504 3.834602 20 C 3.897819 4.667009 4.258493 5.205447 2.950359 21 C 4.283885 5.244777 3.861382 4.618421 3.851447 22 O 4.607484 5.262640 5.214149 6.200147 3.453025 23 O 5.226613 6.226090 4.566761 5.210182 4.879962 6 7 8 9 10 6 H 0.000000 7 C 3.807413 0.000000 8 H 4.906511 1.104542 0.000000 9 C 2.203049 2.520707 3.510312 0.000000 10 H 2.496367 3.292832 4.190044 1.123647 0.000000 11 H 2.564574 3.257845 4.192523 1.126102 1.808749 12 C 3.510750 1.492874 2.200980 1.523479 2.187101 13 H 4.190152 2.116499 2.548697 2.167587 2.916955 14 H 4.194663 2.155267 2.507314 2.183788 2.306542 15 C 2.754779 2.940535 3.718200 2.916369 2.931526 16 H 2.886784 3.707548 4.480883 3.716294 3.791722 17 C 3.798495 2.187110 2.623413 3.240006 3.427413 18 H 4.575879 2.603541 2.733794 4.190083 4.494805 19 O 4.282168 3.759348 4.202035 3.450312 2.856616 20 C 3.144597 3.785867 4.517180 3.026339 2.476194 21 C 4.586034 2.852032 3.035407 3.526959 3.356183 22 O 3.272239 4.834447 5.637938 3.514810 2.713012 23 O 5.688257 3.357815 3.158407 4.326585 4.165166 11 12 13 14 15 11 H 0.000000 12 C 2.164911 0.000000 13 H 2.248327 1.125563 0.000000 14 H 2.897777 1.123465 1.806643 0.000000 15 C 3.983233 3.230718 4.321980 3.412065 0.000000 16 H 4.683223 4.177360 5.218373 4.477708 1.097909 17 C 4.329178 2.854920 3.903879 2.883465 1.405781 18 H 5.228889 3.656331 4.592366 3.744573 2.194327 19 O 4.492066 3.420080 4.463702 2.814946 2.359177 20 C 4.058821 3.524875 4.616568 3.342297 1.486302 21 C 4.605289 2.961540 3.976749 2.408516 2.327943 22 O 4.358783 4.347577 5.357554 4.166105 2.504125 23 O 5.309151 3.431162 4.240224 2.628398 3.535910 16 17 18 19 20 16 H 0.000000 17 C 2.196351 0.000000 18 H 2.570527 1.098530 0.000000 19 O 3.287567 2.363133 3.282692 0.000000 20 C 2.228482 2.329215 3.287092 1.411282 0.000000 21 C 3.292714 1.493929 2.229648 1.406963 2.277659 22 O 2.940656 3.537801 4.473425 2.232034 1.220252 23 O 4.478397 2.507415 2.938515 2.232635 3.405121 21 22 23 21 C 0.000000 22 O 3.401880 0.000000 23 O 1.220312 4.432074 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 2.385563 0.690430 -0.645091 2 1 0 3.082830 1.246120 -1.287840 3 6 0 2.340540 -0.711113 -0.681937 4 1 0 3.004502 -1.277472 -1.349835 5 6 0 1.455096 1.352664 0.144677 6 1 0 1.379758 2.453175 0.092189 7 6 0 1.358467 -1.354116 0.070342 8 1 0 1.253796 -2.450618 -0.011763 9 6 0 1.026879 0.740750 1.432527 10 1 0 0.027680 1.153051 1.739432 11 1 0 1.771158 1.065153 2.212859 12 6 0 0.988594 -0.781871 1.398649 13 1 0 1.727920 -1.181800 2.147210 14 1 0 -0.024954 -1.152712 1.710695 15 6 0 -0.362737 0.705107 -1.131241 16 1 0 -0.166732 1.281111 -2.045137 17 6 0 -0.357678 -0.700599 -1.117601 18 1 0 -0.181235 -1.289319 -2.028121 19 8 0 -2.137050 0.015962 0.262533 20 6 0 -1.463442 1.150853 -0.237456 21 6 0 -1.470029 -1.126694 -0.215969 22 8 0 -1.884475 2.230527 0.144710 23 8 0 -1.888755 -2.201383 0.182621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218435 0.8490303 0.6572831 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6234561725 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.404408497381E-01 A.U. after 14 cycles Convg = 0.8636D-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 -0.003544757 -0.002449388 -0.000349877 2 1 -0.002279475 -0.000357321 -0.002818862 3 6 -0.003429413 0.002013975 0.001055921 4 1 -0.002162257 0.000536990 -0.002684577 5 6 0.003380163 0.002462061 -0.001385484 6 1 -0.004473957 -0.002105243 -0.002553411 7 6 0.007034134 -0.003538933 0.001207572 8 1 -0.004690316 0.001599994 -0.002485423 9 6 -0.004100785 -0.002037404 -0.003031793 10 1 -0.000026635 -0.000674395 0.000417945 11 1 -0.000749245 0.001068505 0.000390854 12 6 -0.003847939 0.002360232 -0.003339965 13 1 -0.000501000 -0.000691103 0.000256352 14 1 0.000338919 0.000292114 0.000736517 15 6 -0.002207863 0.000886540 -0.004283570 16 1 0.010435845 0.004216745 0.008698733 17 6 -0.005592834 -0.000077354 -0.005245116 18 1 0.009875235 -0.003714725 0.007493917 19 8 0.000994657 0.000043606 0.001670900 20 6 0.003725426 0.001752716 0.004365295 21 6 0.003955315 -0.001559859 0.004169278 22 8 -0.000902960 0.000284712 -0.000906553 23 8 -0.001230258 -0.000312466 -0.001378655 ------------------------------------------------------------------- Cartesian Forces: Max 0.010435845 RMS 0.003414522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007005180 RMS 0.001428951 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04624 0.00011 0.00108 0.00186 0.00555 Eigenvalues --- 0.00656 0.00753 0.00894 0.01270 0.01433 Eigenvalues --- 0.01570 0.01721 0.01916 0.02140 0.02441 Eigenvalues --- 0.02488 0.02723 0.02866 0.03042 0.03254 Eigenvalues --- 0.03380 0.03767 0.04724 0.05007 0.05253 Eigenvalues --- 0.05260 0.05963 0.06458 0.06669 0.06729 Eigenvalues --- 0.07062 0.09211 0.09972 0.10048 0.10468 Eigenvalues --- 0.11742 0.14539 0.15671 0.15985 0.19347 Eigenvalues --- 0.24338 0.25067 0.25727 0.26166 0.28176 Eigenvalues --- 0.28221 0.30005 0.30773 0.31986 0.32202 Eigenvalues --- 0.32290 0.33232 0.35983 0.36639 0.37044 Eigenvalues --- 0.38100 0.38523 0.41160 0.43464 0.56492 Eigenvalues --- 0.68100 1.18790 1.19542 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R9 R15 1 0.44877 0.43384 0.26884 0.23790 0.23497 R14 D73 D76 D92 D82 1 0.21568 -0.13246 0.13063 -0.11905 0.11811 RFO step: Lambda0=1.069660349D-05 Lambda=-1.24670778D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.03356859 RMS(Int)= 0.00073464 Iteration 2 RMS(Cart)= 0.00066463 RMS(Int)= 0.00024598 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00024598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 -0.00003 0.00000 0.00022 0.00022 2.07729 R2 2.65081 -0.00016 0.00000 0.00015 0.00014 2.65096 R3 2.62397 -0.00108 0.00000 -0.00025 -0.00041 2.62356 R4 2.07672 -0.00005 0.00000 0.00033 0.00033 2.07705 R5 2.63469 -0.00196 0.00000 -0.00644 -0.00629 2.62840 R6 2.08689 0.00009 0.00000 -0.00109 -0.00114 2.08575 R7 2.81332 0.00030 0.00000 0.00029 0.00027 2.81360 R8 4.37169 -0.00389 0.00000 -0.09055 -0.09062 4.28107 R9 5.15127 -0.00701 0.00000 -0.18566 -0.18574 4.96554 R10 5.20578 -0.00392 0.00000 -0.10574 -0.10555 5.10022 R11 2.08728 0.00017 0.00000 -0.00217 -0.00216 2.08512 R12 2.82112 -0.00006 0.00000 -0.00193 -0.00195 2.81917 R13 4.13304 -0.00240 0.00000 -0.00977 -0.00987 4.12317 R14 4.91998 -0.00543 0.00000 -0.10344 -0.10365 4.81633 R15 4.95753 -0.00271 0.00000 -0.03423 -0.03401 4.92352 R16 2.12338 -0.00011 0.00000 0.00034 0.00034 2.12373 R17 2.12802 0.00012 0.00000 0.00058 0.00058 2.12861 R18 2.87896 0.00027 0.00000 -0.00285 -0.00290 2.87606 R19 2.12700 0.00009 0.00000 0.00100 0.00100 2.12800 R20 2.12304 -0.00022 0.00000 -0.00020 -0.00020 2.12284 R21 2.07475 -0.00009 0.00000 -0.00594 -0.00598 2.06877 R22 2.65654 0.00200 0.00000 0.01162 0.01179 2.66833 R23 2.80870 0.00030 0.00000 0.00042 0.00043 2.80913 R24 2.07592 0.00000 0.00000 -0.00653 -0.00635 2.06957 R25 2.82312 -0.00003 0.00000 -0.00330 -0.00324 2.81988 R26 2.66694 0.00079 0.00000 -0.00083 -0.00095 2.66599 R27 2.65877 0.00079 0.00000 0.00190 0.00182 2.66060 R28 2.30594 0.00031 0.00000 0.00042 0.00042 2.30636 R29 2.30606 0.00025 0.00000 0.00038 0.00038 2.30644 A1 2.10614 -0.00053 0.00000 -0.00363 -0.00352 2.10262 A2 2.11365 -0.00015 0.00000 -0.00124 -0.00113 2.11252 A3 2.06003 0.00067 0.00000 0.00363 0.00329 2.06332 A4 2.10772 -0.00062 0.00000 -0.00420 -0.00428 2.10344 A5 2.05922 0.00081 0.00000 0.00287 0.00282 2.06204 A6 2.11277 -0.00021 0.00000 -0.00025 -0.00031 2.11246 A7 2.08743 0.00093 0.00000 0.01159 0.01104 2.09847 A8 2.08144 0.00051 0.00000 0.00855 0.00855 2.08999 A9 1.65024 -0.00232 0.00000 -0.04086 -0.04095 1.60929 A10 1.49999 -0.00214 0.00000 -0.04877 -0.04869 1.45130 A11 2.01650 -0.00001 0.00000 -0.00454 -0.00458 2.01192 A12 1.51816 -0.00082 0.00000 -0.02110 -0.02071 1.49745 A13 1.70726 -0.00048 0.00000 0.02142 0.02156 1.72881 A14 2.10947 0.00018 0.00000 0.04020 0.04037 2.14985 A15 2.07656 0.00104 0.00000 0.01801 0.01704 2.09360 A16 2.06898 0.00079 0.00000 0.01234 0.01212 2.08110 A17 1.69293 -0.00241 0.00000 -0.05180 -0.05172 1.64121 A18 1.54098 -0.00219 0.00000 -0.05528 -0.05473 1.48626 A19 2.00776 0.00004 0.00000 -0.00071 -0.00119 2.00657 A20 1.47942 -0.00088 0.00000 -0.01837 -0.01779 1.46163 A21 1.74603 -0.00069 0.00000 0.01142 0.01146 1.75749 A22 2.16650 -0.00011 0.00000 0.02393 0.02360 2.19010 A23 1.91903 0.00040 0.00000 0.00481 0.00494 1.92397 A24 1.86599 -0.00020 0.00000 -0.00086 -0.00090 1.86509 A25 1.98099 0.00022 0.00000 0.00300 0.00284 1.98383 A26 1.86791 -0.00029 0.00000 -0.00695 -0.00697 1.86094 A27 1.92885 -0.00003 0.00000 -0.00406 -0.00408 1.92476 A28 1.89645 -0.00015 0.00000 0.00353 0.00363 1.90009 A29 1.97867 0.00035 0.00000 0.00304 0.00287 1.98154 A30 1.86795 -0.00030 0.00000 -0.00214 -0.00201 1.86594 A31 1.92210 0.00043 0.00000 0.00736 0.00734 1.92945 A32 1.90056 -0.00011 0.00000 0.00414 0.00417 1.90473 A33 1.92452 -0.00013 0.00000 -0.00489 -0.00484 1.91969 A34 1.86563 -0.00029 0.00000 -0.00815 -0.00817 1.85746 A35 1.84598 0.00041 0.00000 0.01305 0.01289 1.85887 A36 1.73789 -0.00158 0.00000 -0.00816 -0.00803 1.72985 A37 1.49456 -0.00223 0.00000 -0.05764 -0.05700 1.43757 A38 2.24970 0.00077 0.00000 0.02256 0.02250 2.27220 A39 1.58186 -0.00157 0.00000 -0.01603 -0.01605 1.56581 A40 2.13181 0.00150 0.00000 0.02500 0.02453 2.15634 A41 2.06625 0.00068 0.00000 0.01459 0.01341 2.07966 A42 1.87205 -0.00008 0.00000 -0.00202 -0.00200 1.87005 A43 1.88271 0.00001 0.00000 -0.00547 -0.00552 1.87719 A44 1.74285 -0.00137 0.00000 0.00145 0.00164 1.74449 A45 2.30952 0.00033 0.00000 -0.00152 -0.00167 2.30785 A46 1.46382 -0.00211 0.00000 -0.04969 -0.04909 1.41473 A47 1.58350 -0.00138 0.00000 -0.00427 -0.00429 1.57921 A48 2.12754 0.00154 0.00000 0.03048 0.02990 2.15744 A49 1.86333 0.00016 0.00000 -0.00056 -0.00075 1.86258 A50 2.05667 0.00058 0.00000 0.01250 0.01132 2.06799 A51 1.88212 0.00064 0.00000 0.00191 0.00185 1.88397 A52 1.90218 -0.00037 0.00000 0.00063 0.00066 1.90284 A53 2.35917 0.00022 0.00000 -0.00133 -0.00136 2.35782 A54 2.02180 0.00014 0.00000 0.00074 0.00071 2.02252 A55 1.90352 -0.00036 0.00000 0.00066 0.00078 1.90430 A56 2.35153 0.00024 0.00000 0.00064 0.00058 2.35211 A57 2.02803 0.00012 0.00000 -0.00125 -0.00131 2.02672 D1 0.00532 -0.00015 0.00000 -0.00603 -0.00607 -0.00075 D2 -3.04754 0.00015 0.00000 0.01394 0.01395 -3.03359 D3 3.05982 -0.00031 0.00000 -0.02202 -0.02216 3.03766 D4 0.00695 -0.00001 0.00000 -0.00206 -0.00213 0.00482 D5 0.05132 0.00016 0.00000 -0.00949 -0.00910 0.04222 D6 -2.60932 -0.00313 0.00000 -0.04414 -0.04421 -2.65353 D7 1.90067 -0.00131 0.00000 -0.04669 -0.04662 1.85405 D8 1.52099 -0.00215 0.00000 -0.06360 -0.06402 1.45698 D9 -3.00278 0.00033 0.00000 0.00670 0.00720 -2.99558 D10 0.61977 -0.00295 0.00000 -0.02795 -0.02790 0.59186 D11 -1.15343 -0.00113 0.00000 -0.03050 -0.03032 -1.18375 D12 -1.53311 -0.00197 0.00000 -0.04742 -0.04771 -1.58082 D13 3.05360 -0.00080 0.00000 -0.02755 -0.02826 3.02534 D14 -0.63913 0.00284 0.00000 0.02974 0.02985 -0.60928 D15 1.20164 0.00081 0.00000 0.01556 0.01536 1.21700 D16 1.60397 0.00154 0.00000 0.02633 0.02652 1.63048 D17 0.00100 -0.00048 0.00000 -0.00731 -0.00791 -0.00691 D18 2.59145 0.00317 0.00000 0.04998 0.05020 2.64165 D19 -1.85095 0.00113 0.00000 0.03580 0.03571 -1.81525 D20 -1.44863 0.00187 0.00000 0.04656 0.04686 -1.40177 D21 -2.75473 0.00255 0.00000 0.02697 0.02700 -2.72773 D22 1.50659 0.00280 0.00000 0.03318 0.03320 1.53979 D23 -0.58420 0.00299 0.00000 0.02756 0.02758 -0.55663 D24 0.84892 -0.00085 0.00000 -0.01046 -0.01040 0.83852 D25 -1.17294 -0.00060 0.00000 -0.00425 -0.00420 -1.17714 D26 3.01945 -0.00042 0.00000 -0.00986 -0.00983 3.00962 D27 -1.01439 -0.00033 0.00000 -0.00616 -0.00618 -1.02057 D28 -3.03625 -0.00008 0.00000 0.00005 0.00002 -3.03623 D29 1.15614 0.00011 0.00000 -0.00556 -0.00561 1.15053 D30 -0.94123 0.00013 0.00000 -0.00435 -0.00454 -0.94577 D31 -2.96310 0.00038 0.00000 0.00186 0.00166 -2.96144 D32 1.22930 0.00057 0.00000 -0.00376 -0.00397 1.22533 D33 1.02821 0.00016 0.00000 0.01666 0.01618 1.04439 D34 2.96759 -0.00040 0.00000 0.01526 0.01473 2.98232 D35 -1.07291 0.00019 0.00000 0.01262 0.01255 -1.06036 D36 0.86647 -0.00036 0.00000 0.01122 0.01110 0.87756 D37 0.62028 -0.00285 0.00000 -0.02747 -0.02750 0.59278 D38 -1.47556 -0.00272 0.00000 -0.03302 -0.03307 -1.50863 D39 2.78579 -0.00243 0.00000 -0.02599 -0.02606 2.75973 D40 -3.05139 0.00095 0.00000 0.03319 0.03319 -3.01821 D41 1.13595 0.00108 0.00000 0.02764 0.02762 1.16357 D42 -0.88588 0.00137 0.00000 0.03467 0.03463 -0.85126 D43 -1.18995 0.00017 0.00000 0.02294 0.02302 -1.16693 D44 2.99740 0.00030 0.00000 0.01739 0.01745 3.01485 D45 0.97556 0.00059 0.00000 0.02441 0.02446 1.00002 D46 -1.28440 -0.00028 0.00000 0.02238 0.02239 -1.26201 D47 2.90294 -0.00015 0.00000 0.01683 0.01682 2.91976 D48 0.88111 0.00014 0.00000 0.02385 0.02383 0.90494 D49 -1.01146 -0.00008 0.00000 -0.01230 -0.01229 -1.02375 D50 -2.95436 0.00031 0.00000 -0.01058 -0.01042 -2.96478 D51 1.09525 -0.00009 0.00000 -0.01102 -0.01112 1.08413 D52 -0.84764 0.00030 0.00000 -0.00929 -0.00926 -0.85690 D53 -0.02298 0.00004 0.00000 0.00083 0.00066 -0.02231 D54 2.05422 -0.00020 0.00000 0.00289 0.00281 2.05703 D55 -2.18717 -0.00069 0.00000 -0.00732 -0.00738 -2.19454 D56 2.14223 0.00071 0.00000 0.00626 0.00613 2.14836 D57 -2.06376 0.00047 0.00000 0.00832 0.00828 -2.05548 D58 -0.02196 -0.00003 0.00000 -0.00189 -0.00191 -0.02387 D59 -2.09635 0.00025 0.00000 -0.00237 -0.00248 -2.09883 D60 -0.01916 0.00001 0.00000 -0.00031 -0.00033 -0.01949 D61 2.02264 -0.00048 0.00000 -0.01053 -0.01052 2.01212 D62 -0.01008 -0.00008 0.00000 -0.00160 -0.00168 -0.01176 D63 -0.01766 0.00012 0.00000 0.00536 0.00568 -0.01198 D64 -1.99643 0.00148 0.00000 0.05430 0.05472 -1.94171 D65 1.84970 -0.00155 0.00000 -0.00244 -0.00241 1.84730 D66 -0.01331 -0.00029 0.00000 -0.00892 -0.00935 -0.02266 D67 -0.02089 -0.00009 0.00000 -0.00197 -0.00199 -0.02288 D68 -1.99966 0.00126 0.00000 0.04697 0.04705 -1.95261 D69 1.84647 -0.00176 0.00000 -0.00977 -0.01007 1.83640 D70 1.95966 -0.00145 0.00000 -0.05195 -0.05235 1.90731 D71 1.95208 -0.00125 0.00000 -0.04500 -0.04499 1.90709 D72 -0.02670 0.00010 0.00000 0.00394 0.00405 -0.02265 D73 -2.46375 -0.00292 0.00000 -0.05280 -0.05308 -2.51682 D74 -1.85291 0.00155 0.00000 0.00302 0.00288 -1.85003 D75 -1.86049 0.00176 0.00000 0.00997 0.01024 -1.85025 D76 2.44392 0.00311 0.00000 0.05891 0.05928 2.50320 D77 0.00687 0.00008 0.00000 0.00217 0.00216 0.00903 D78 -1.95633 0.00000 0.00000 -0.00572 -0.00562 -1.96195 D79 1.17624 -0.00005 0.00000 -0.00144 -0.00138 1.17485 D80 -2.33059 -0.00035 0.00000 -0.01245 -0.01245 -2.34303 D81 0.80199 -0.00040 0.00000 -0.00817 -0.00821 0.79377 D82 2.46249 0.00305 0.00000 0.06225 0.06239 2.52487 D83 -0.68813 0.00301 0.00000 0.06653 0.06662 -0.62151 D84 -0.03760 -0.00020 0.00000 0.00468 0.00467 -0.03293 D85 3.09497 -0.00025 0.00000 0.00896 0.00890 3.10387 D86 1.98412 -0.00042 0.00000 -0.01396 -0.01395 1.97017 D87 -1.14073 -0.00030 0.00000 -0.01805 -0.01805 -1.15878 D88 2.38227 -0.00013 0.00000 -0.01213 -0.01228 2.36999 D89 -0.74258 -0.00001 0.00000 -0.01621 -0.01637 -0.75896 D90 0.02608 0.00007 0.00000 -0.00841 -0.00836 0.01773 D91 -3.09877 0.00018 0.00000 -0.01249 -0.01245 -3.11122 D92 -2.44442 -0.00327 0.00000 -0.07123 -0.07114 -2.51556 D93 0.71391 -0.00316 0.00000 -0.07532 -0.07523 0.63868 D94 0.05383 0.00027 0.00000 -0.00987 -0.00983 0.04400 D95 -3.08069 0.00030 0.00000 -0.01321 -0.01315 -3.09384 D96 -0.04955 -0.00022 0.00000 0.01123 0.01119 -0.03836 D97 3.07879 -0.00031 0.00000 0.01449 0.01445 3.09323 Item Value Threshold Converged? Maximum Force 0.007005 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.181671 0.001800 NO RMS Displacement 0.033550 0.001200 NO Predicted change in Energy=-5.977728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142644 0.709091 -0.746551 2 1 0 2.811824 1.267168 -1.416706 3 6 0 2.125792 -0.693518 -0.764532 4 1 0 2.780666 -1.250847 -1.449079 5 6 0 1.209620 1.366747 0.043643 6 1 0 1.100587 2.463166 -0.021179 7 6 0 1.170853 -1.348145 0.006269 8 1 0 1.057990 -2.443147 -0.069357 9 6 0 0.772429 0.759436 1.330823 10 1 0 -0.240412 1.150538 1.620963 11 1 0 1.493087 1.113761 2.120700 12 6 0 0.766244 -0.762437 1.317308 13 1 0 1.497733 -1.141338 2.085057 14 1 0 -0.244068 -1.145109 1.625156 15 6 0 -0.508228 0.692428 -1.270331 16 1 0 -0.236970 1.287131 -2.148519 17 6 0 -0.498208 -0.719416 -1.250539 18 1 0 -0.238208 -1.336049 -2.117465 19 8 0 -2.325619 -0.001781 0.064772 20 6 0 -1.643632 1.134598 -0.418798 21 6 0 -1.642115 -1.144810 -0.391920 22 8 0 -2.087750 2.214131 -0.062535 23 8 0 -2.079443 -2.219531 -0.013267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099254 0.000000 3 C 1.402826 2.177214 0.000000 4 H 2.177608 2.518416 1.099127 0.000000 5 C 1.388327 2.170159 2.395248 3.398265 0.000000 6 H 2.165370 2.511223 3.401217 4.319196 1.103732 7 C 2.396526 3.399633 1.390892 2.172327 2.715426 8 H 3.401716 4.319458 2.164410 2.508551 3.814585 9 C 2.489077 3.459168 2.886725 3.975187 1.488891 10 H 3.388061 4.307805 3.832761 4.931402 2.153434 11 H 2.967627 3.778338 3.462822 4.471303 2.111521 12 C 2.884335 3.972219 2.487405 3.456782 2.520363 13 H 3.443545 4.448605 2.952145 3.761387 3.246671 14 H 3.841803 4.940696 3.395701 4.314061 3.305120 15 C 2.702175 3.372610 3.019064 3.824277 2.265444 16 H 2.821738 3.135457 3.379503 4.004582 2.627648 17 C 3.044459 3.863992 2.668754 3.327590 2.990595 18 H 3.424975 4.070687 2.798529 3.093154 3.751226 19 O 4.596625 5.495301 4.580536 5.470472 3.790941 20 C 3.824182 4.567766 4.203582 5.130911 2.899792 21 C 4.229316 5.167726 3.813087 4.548607 3.824922 22 O 4.541944 5.170720 5.167317 6.134334 3.406168 23 O 5.190428 6.168565 4.536200 5.159512 4.866473 6 7 8 9 10 6 H 0.000000 7 C 3.812057 0.000000 8 H 4.906734 1.103398 0.000000 9 C 2.199613 2.520928 3.506934 0.000000 10 H 2.493572 3.292768 4.178229 1.123828 0.000000 11 H 2.561757 3.261232 4.199673 1.126411 1.804470 12 C 3.508254 1.491840 2.198350 1.521945 2.182896 13 H 4.193615 2.114470 2.555304 2.169764 2.913628 14 H 4.187859 2.159635 2.500327 2.178804 2.295653 15 C 2.698922 2.934784 3.705025 2.900099 2.939587 16 H 2.774471 3.683715 4.462602 3.661034 3.771958 17 C 3.767797 2.181886 2.605416 3.234957 3.436380 18 H 4.541015 2.548694 2.664684 4.159703 4.489873 19 O 4.221639 3.747190 4.174574 3.432235 2.845638 20 C 3.074725 3.777038 4.496791 3.006538 2.475865 21 C 4.547236 2.848278 3.013353 3.524772 3.359329 22 O 3.198315 4.828357 5.620139 3.498315 2.716257 23 O 5.660415 3.365132 3.145891 4.337510 4.172542 11 12 13 14 15 11 H 0.000000 12 C 2.166531 0.000000 13 H 2.255385 1.126091 0.000000 14 H 2.892363 1.123361 1.801497 0.000000 15 C 3.960035 3.230602 4.318010 3.439502 0.000000 16 H 4.609706 4.149594 5.179752 4.489596 1.094745 17 C 4.323314 2.862608 3.909987 2.918120 1.412018 18 H 5.192397 3.624310 4.551109 3.747493 2.214783 19 O 4.478146 3.421559 4.471930 2.841628 2.359520 20 C 4.035901 3.524246 4.617072 3.366540 1.486528 21 C 4.609110 2.977896 3.999259 2.454207 2.330826 22 O 4.335865 4.348472 5.359759 4.187118 2.503845 23 O 5.331756 3.462873 4.285049 2.684663 3.539552 16 17 18 19 20 16 H 0.000000 17 C 2.213785 0.000000 18 H 2.623364 1.095170 0.000000 19 O 3.304907 2.363149 3.301471 0.000000 20 C 2.234704 2.332629 3.311311 1.410781 0.000000 21 C 3.312765 1.492217 2.232719 1.407927 2.279567 22 O 2.938715 3.541707 4.499702 2.232276 1.220473 23 O 4.500076 2.506290 2.932292 2.232735 3.406547 21 22 23 21 C 0.000000 22 O 3.404345 0.000000 23 O 1.220516 4.433943 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 2.332522 0.687537 -0.672516 2 1 0 2.989103 1.241668 -1.358227 3 6 0 2.299346 -0.714683 -0.697026 4 1 0 2.928638 -1.275636 -1.402294 5 6 0 1.429270 1.351350 0.146593 6 1 0 1.330864 2.449244 0.090303 7 6 0 1.358837 -1.362705 0.096756 8 1 0 1.231565 -2.455965 0.018832 9 6 0 1.021142 0.742128 1.442385 10 1 0 0.021222 1.142950 1.762529 11 1 0 1.767397 1.084204 2.213674 12 6 0 0.997405 -0.779488 1.421448 13 1 0 1.745595 -1.170586 2.166657 14 1 0 -0.008230 -1.152503 1.755359 15 6 0 -0.331884 0.703198 -1.122451 16 1 0 -0.078406 1.299491 -2.004862 17 6 0 -0.337256 -0.708755 -1.109994 18 1 0 -0.108392 -1.323640 -1.986884 19 8 0 -2.119244 0.022214 0.259194 20 6 0 -1.438155 1.153471 -0.237474 21 6 0 -1.461623 -1.125922 -0.222031 22 8 0 -1.860001 2.235981 0.136387 23 8 0 -1.900378 -2.197696 0.163266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152554 0.8624939 0.6661640 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5915932401 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.460141970236E-01 A.U. after 15 cycles Convg = 0.3298D-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 -0.000675587 -0.002578228 0.000344279 2 1 -0.001813964 -0.000278604 -0.002018875 3 6 0.000297516 0.002972716 0.000376122 4 1 -0.001628132 0.000355190 -0.001854616 5 6 0.001113649 0.001458660 -0.001468289 6 1 -0.002937854 -0.001600700 -0.002380380 7 6 0.002534305 -0.002907564 0.001631191 8 1 -0.002791567 0.000855641 -0.002156123 9 6 -0.002164933 -0.001063650 -0.001664598 10 1 -0.000144535 -0.000260728 -0.000284300 11 1 -0.000472084 0.000574761 0.000338578 12 6 -0.002373060 0.001348022 -0.002002857 13 1 -0.000166919 -0.000178891 0.000189306 14 1 -0.000253199 -0.000226402 -0.000555602 15 6 -0.002568495 -0.004817310 -0.002228669 16 1 0.007540007 0.002706176 0.006221120 17 6 -0.005865055 0.005766826 -0.002960325 18 1 0.007148790 -0.002171437 0.004959276 19 8 0.001043630 -0.000052958 0.001575715 20 6 0.002302284 0.000456194 0.002475457 21 6 0.003091042 -0.000521334 0.003265732 22 8 -0.000518432 0.000137462 -0.000688279 23 8 -0.000697406 0.000026158 -0.001113863 ------------------------------------------------------------------- Cartesian Forces: Max 0.007540007 RMS 0.002516968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004728474 RMS 0.001000291 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04613 0.00010 0.00159 0.00205 0.00572 Eigenvalues --- 0.00663 0.00893 0.01144 0.01263 0.01406 Eigenvalues --- 0.01567 0.01717 0.01873 0.02133 0.02399 Eigenvalues --- 0.02483 0.02673 0.03013 0.03066 0.03254 Eigenvalues --- 0.03367 0.03761 0.04603 0.04955 0.05191 Eigenvalues --- 0.05223 0.05892 0.06418 0.06671 0.06718 Eigenvalues --- 0.07074 0.09223 0.09930 0.10027 0.10422 Eigenvalues --- 0.11706 0.14520 0.15736 0.15918 0.19476 Eigenvalues --- 0.24236 0.24939 0.25703 0.26143 0.28146 Eigenvalues --- 0.28201 0.30071 0.30768 0.31913 0.32200 Eigenvalues --- 0.32290 0.33229 0.35980 0.36638 0.37033 Eigenvalues --- 0.38097 0.38510 0.41159 0.43468 0.56509 Eigenvalues --- 0.68025 1.18791 1.19542 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.44783 0.43415 0.26599 0.23437 0.23309 R14 D73 D76 D92 D82 1 0.21346 -0.13431 0.13311 -0.12033 0.11956 RFO step: Lambda0=7.595461372D-06 Lambda=-7.03722518D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.02926122 RMS(Int)= 0.00047257 Iteration 2 RMS(Cart)= 0.00037219 RMS(Int)= 0.00022858 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07729 -0.00001 0.00000 0.00012 0.00012 2.07741 R2 2.65096 -0.00155 0.00000 -0.00574 -0.00574 2.64522 R3 2.62356 -0.00003 0.00000 0.00279 0.00269 2.62625 R4 2.07705 0.00000 0.00000 -0.00007 -0.00007 2.07698 R5 2.62840 0.00066 0.00000 0.00356 0.00366 2.63206 R6 2.08575 -0.00017 0.00000 -0.00193 -0.00202 2.08373 R7 2.81360 -0.00020 0.00000 0.00062 0.00055 2.81415 R8 4.28107 -0.00264 0.00000 -0.09821 -0.09824 4.18283 R9 4.96554 -0.00473 0.00000 -0.19649 -0.19643 4.76911 R10 5.10022 -0.00261 0.00000 -0.12369 -0.12359 4.97664 R11 2.08512 0.00004 0.00000 -0.00181 -0.00178 2.08334 R12 2.81917 -0.00094 0.00000 -0.00421 -0.00420 2.81497 R13 4.12317 -0.00167 0.00000 -0.00603 -0.00615 4.11701 R14 4.81633 -0.00353 0.00000 -0.09759 -0.09764 4.71869 R15 4.92352 -0.00155 0.00000 -0.02775 -0.02771 4.89581 R16 2.12373 -0.00003 0.00000 0.00069 0.00069 2.12442 R17 2.12861 0.00012 0.00000 -0.00025 -0.00025 2.12836 R18 2.87606 0.00011 0.00000 0.00192 0.00185 2.87791 R19 2.12800 0.00008 0.00000 0.00002 0.00002 2.12802 R20 2.12284 0.00015 0.00000 0.00130 0.00130 2.12414 R21 2.06877 0.00046 0.00000 -0.00250 -0.00255 2.06621 R22 2.66833 -0.00359 0.00000 -0.01867 -0.01840 2.64992 R23 2.80913 -0.00002 0.00000 0.00207 0.00209 2.81122 R24 2.06957 0.00066 0.00000 -0.00187 -0.00170 2.06787 R25 2.81988 -0.00034 0.00000 -0.00329 -0.00319 2.81669 R26 2.66599 -0.00016 0.00000 -0.00107 -0.00125 2.66474 R27 2.66060 -0.00024 0.00000 0.00195 0.00181 2.66241 R28 2.30636 0.00011 0.00000 0.00003 0.00003 2.30639 R29 2.30644 -0.00012 0.00000 -0.00023 -0.00023 2.30621 A1 2.10262 -0.00029 0.00000 -0.00104 -0.00110 2.10152 A2 2.11252 -0.00005 0.00000 -0.00416 -0.00421 2.10831 A3 2.06332 0.00028 0.00000 0.00317 0.00307 2.06639 A4 2.10344 -0.00024 0.00000 -0.00089 -0.00109 2.10235 A5 2.06204 0.00012 0.00000 0.00199 0.00206 2.06410 A6 2.11246 0.00005 0.00000 -0.00366 -0.00385 2.10861 A7 2.09847 -0.00006 0.00000 -0.00280 -0.00303 2.09544 A8 2.08999 0.00071 0.00000 0.00612 0.00595 2.09594 A9 1.60929 -0.00076 0.00000 -0.00647 -0.00646 1.60283 A10 1.45130 -0.00091 0.00000 -0.01263 -0.01270 1.43860 A11 2.01192 0.00023 0.00000 0.01035 0.01016 2.02208 A12 1.49745 -0.00052 0.00000 -0.03361 -0.03353 1.46392 A13 1.72881 -0.00122 0.00000 -0.00674 -0.00666 1.72215 A14 2.14985 -0.00065 0.00000 0.01312 0.01327 2.16312 A15 2.09360 0.00008 0.00000 0.00160 0.00084 2.09444 A16 2.08110 0.00075 0.00000 0.00979 0.00936 2.09046 A17 1.64121 -0.00094 0.00000 -0.01922 -0.01923 1.62198 A18 1.48626 -0.00105 0.00000 -0.02019 -0.02004 1.46621 A19 2.00657 0.00027 0.00000 0.01474 0.01421 2.02078 A20 1.46163 -0.00044 0.00000 -0.02213 -0.02187 1.43976 A21 1.75749 -0.00133 0.00000 -0.02389 -0.02369 1.73380 A22 2.19010 -0.00080 0.00000 -0.01256 -0.01272 2.17738 A23 1.92397 -0.00019 0.00000 -0.00407 -0.00404 1.91994 A24 1.86509 0.00023 0.00000 0.00609 0.00606 1.87115 A25 1.98383 -0.00009 0.00000 0.00147 0.00143 1.98527 A26 1.86094 -0.00011 0.00000 -0.00264 -0.00263 1.85831 A27 1.92476 0.00023 0.00000 -0.00299 -0.00305 1.92171 A28 1.90009 -0.00007 0.00000 0.00227 0.00232 1.90241 A29 1.98154 0.00010 0.00000 0.00199 0.00203 1.98356 A30 1.86594 0.00011 0.00000 0.00502 0.00502 1.87096 A31 1.92945 -0.00048 0.00000 -0.00806 -0.00809 1.92135 A32 1.90473 -0.00021 0.00000 0.00040 0.00044 1.90517 A33 1.91969 0.00040 0.00000 -0.00025 -0.00034 1.91934 A34 1.85746 0.00006 0.00000 0.00114 0.00116 1.85862 A35 1.85887 0.00066 0.00000 0.01423 0.01421 1.87308 A36 1.72985 -0.00141 0.00000 -0.01297 -0.01298 1.71687 A37 1.43757 -0.00158 0.00000 -0.06654 -0.06599 1.37158 A38 2.27220 0.00085 0.00000 0.02609 0.02628 2.29848 A39 1.56581 -0.00131 0.00000 -0.01544 -0.01537 1.55044 A40 2.15634 0.00049 0.00000 0.02466 0.02400 2.18034 A41 2.07966 0.00060 0.00000 0.01234 0.01096 2.09063 A42 1.87005 0.00028 0.00000 0.00140 0.00130 1.87135 A43 1.87719 0.00047 0.00000 0.00067 0.00072 1.87791 A44 1.74449 -0.00153 0.00000 -0.01589 -0.01593 1.72856 A45 2.30785 0.00063 0.00000 0.00383 0.00384 2.31169 A46 1.41473 -0.00142 0.00000 -0.05379 -0.05326 1.36146 A47 1.57921 -0.00142 0.00000 -0.01245 -0.01231 1.56690 A48 2.15744 0.00031 0.00000 0.02364 0.02272 2.18015 A49 1.86258 0.00057 0.00000 0.00471 0.00447 1.86706 A50 2.06799 0.00067 0.00000 0.01684 0.01531 2.08330 A51 1.88397 -0.00070 0.00000 -0.00218 -0.00236 1.88161 A52 1.90284 -0.00006 0.00000 -0.00103 -0.00100 1.90185 A53 2.35782 -0.00003 0.00000 -0.00148 -0.00149 2.35632 A54 2.02252 0.00009 0.00000 0.00249 0.00247 2.02499 A55 1.90430 -0.00008 0.00000 -0.00176 -0.00161 1.90269 A56 2.35211 -0.00001 0.00000 0.00148 0.00140 2.35350 A57 2.02672 0.00009 0.00000 0.00031 0.00023 2.02695 D1 -0.00075 -0.00007 0.00000 -0.00394 -0.00393 -0.00468 D2 -3.03359 0.00068 0.00000 0.02281 0.02285 -3.01074 D3 3.03766 -0.00072 0.00000 -0.02622 -0.02624 3.01142 D4 0.00482 0.00003 0.00000 0.00052 0.00055 0.00536 D5 0.04222 -0.00006 0.00000 -0.00620 -0.00624 0.03598 D6 -2.65353 -0.00236 0.00000 -0.04360 -0.04353 -2.69706 D7 1.85405 -0.00060 0.00000 -0.03291 -0.03286 1.82119 D8 1.45698 -0.00121 0.00000 -0.05285 -0.05287 1.40410 D9 -2.99558 0.00061 0.00000 0.01602 0.01596 -2.97962 D10 0.59186 -0.00169 0.00000 -0.02137 -0.02133 0.57053 D11 -1.18375 0.00007 0.00000 -0.01068 -0.01066 -1.19440 D12 -1.58082 -0.00054 0.00000 -0.03063 -0.03067 -1.61149 D13 3.02534 -0.00093 0.00000 -0.04005 -0.03996 2.98538 D14 -0.60928 0.00162 0.00000 0.02302 0.02310 -0.58618 D15 1.21700 -0.00034 0.00000 -0.01418 -0.01414 1.20286 D16 1.63048 0.00023 0.00000 -0.00175 -0.00196 1.62853 D17 -0.00691 -0.00017 0.00000 -0.01334 -0.01326 -0.02017 D18 2.64165 0.00238 0.00000 0.04973 0.04980 2.69146 D19 -1.81525 0.00043 0.00000 0.01253 0.01256 -1.80269 D20 -1.40177 0.00100 0.00000 0.02496 0.02474 -1.37703 D21 -2.72773 0.00147 0.00000 0.02219 0.02223 -2.70550 D22 1.53979 0.00157 0.00000 0.02402 0.02407 1.56386 D23 -0.55663 0.00156 0.00000 0.01614 0.01612 -0.54051 D24 0.83852 -0.00064 0.00000 -0.01025 -0.01036 0.82816 D25 -1.17714 -0.00054 0.00000 -0.00842 -0.00852 -1.18566 D26 3.00962 -0.00055 0.00000 -0.01629 -0.01647 2.99315 D27 -1.02057 0.00001 0.00000 0.01201 0.01202 -1.00855 D28 -3.03623 0.00012 0.00000 0.01384 0.01386 -3.02237 D29 1.15053 0.00010 0.00000 0.00597 0.00590 1.15644 D30 -0.94577 0.00029 0.00000 0.01889 0.01884 -0.92693 D31 -2.96144 0.00040 0.00000 0.02072 0.02068 -2.94075 D32 1.22533 0.00038 0.00000 0.01285 0.01273 1.23806 D33 1.04439 0.00008 0.00000 0.00307 0.00306 1.04745 D34 2.98232 0.00004 0.00000 0.00374 0.00347 2.98579 D35 -1.06036 -0.00031 0.00000 -0.00090 -0.00082 -1.06119 D36 0.87756 -0.00036 0.00000 -0.00023 -0.00041 0.87715 D37 0.59278 -0.00170 0.00000 -0.02666 -0.02670 0.56607 D38 -1.50863 -0.00157 0.00000 -0.03179 -0.03195 -1.54058 D39 2.75973 -0.00146 0.00000 -0.03179 -0.03194 2.72779 D40 -3.01821 0.00067 0.00000 0.02988 0.03021 -2.98800 D41 1.16357 0.00079 0.00000 0.02475 0.02496 1.18853 D42 -0.85126 0.00091 0.00000 0.02474 0.02497 -0.82629 D43 -1.16693 0.00000 0.00000 0.00766 0.00777 -1.15916 D44 3.01485 0.00012 0.00000 0.00253 0.00252 3.01737 D45 1.00002 0.00024 0.00000 0.00253 0.00254 1.00256 D46 -1.26201 -0.00020 0.00000 0.00391 0.00402 -1.25800 D47 2.91976 -0.00008 0.00000 -0.00122 -0.00123 2.91853 D48 0.90494 0.00003 0.00000 -0.00123 -0.00122 0.90372 D49 -1.02375 0.00013 0.00000 0.00253 0.00229 -1.02146 D50 -2.96478 -0.00001 0.00000 0.00364 0.00364 -2.96115 D51 1.08413 0.00040 0.00000 0.00299 0.00312 1.08725 D52 -0.85690 0.00025 0.00000 0.00410 0.00446 -0.85244 D53 -0.02231 0.00007 0.00000 0.00740 0.00734 -0.01497 D54 2.05703 0.00013 0.00000 0.01529 0.01531 2.07234 D55 -2.19454 0.00032 0.00000 0.01674 0.01676 -2.17778 D56 2.14836 -0.00007 0.00000 0.00077 0.00069 2.14905 D57 -2.05548 -0.00001 0.00000 0.00866 0.00866 -2.04682 D58 -0.02387 0.00018 0.00000 0.01012 0.01012 -0.01375 D59 -2.09883 -0.00011 0.00000 -0.00279 -0.00286 -2.10169 D60 -0.01949 -0.00005 0.00000 0.00510 0.00511 -0.01438 D61 2.01212 0.00013 0.00000 0.00656 0.00656 2.01869 D62 -0.01176 -0.00002 0.00000 -0.00239 -0.00236 -0.01412 D63 -0.01198 -0.00017 0.00000 -0.00682 -0.00688 -0.01886 D64 -1.94171 0.00121 0.00000 0.05238 0.05261 -1.88910 D65 1.84730 -0.00131 0.00000 -0.01802 -0.01813 1.82917 D66 -0.02266 0.00006 0.00000 -0.00058 -0.00048 -0.02314 D67 -0.02288 -0.00010 0.00000 -0.00501 -0.00500 -0.02788 D68 -1.95261 0.00129 0.00000 0.05419 0.05449 -1.89812 D69 1.83640 -0.00123 0.00000 -0.01621 -0.01625 1.82015 D70 1.90731 -0.00112 0.00000 -0.05608 -0.05629 1.85101 D71 1.90709 -0.00128 0.00000 -0.06050 -0.06081 1.84628 D72 -0.02265 0.00010 0.00000 -0.00131 -0.00132 -0.02396 D73 -2.51682 -0.00241 0.00000 -0.07171 -0.07206 -2.58888 D74 -1.85003 0.00119 0.00000 0.00585 0.00594 -1.84409 D75 -1.85025 0.00103 0.00000 0.00142 0.00143 -1.84882 D76 2.50320 0.00241 0.00000 0.06061 0.06092 2.56412 D77 0.00903 -0.00010 0.00000 -0.00978 -0.00982 -0.00080 D78 -1.96195 -0.00007 0.00000 0.01083 0.01094 -1.95101 D79 1.17485 -0.00026 0.00000 0.00716 0.00727 1.18212 D80 -2.34303 -0.00028 0.00000 -0.00062 -0.00079 -2.34383 D81 0.79377 -0.00048 0.00000 -0.00429 -0.00447 0.78931 D82 2.52487 0.00233 0.00000 0.08569 0.08576 2.61064 D83 -0.62151 0.00213 0.00000 0.08202 0.08209 -0.53941 D84 -0.03293 0.00018 0.00000 0.02162 0.02166 -0.01127 D85 3.10387 -0.00002 0.00000 0.01795 0.01799 3.12186 D86 1.97017 0.00008 0.00000 -0.00919 -0.00922 1.96095 D87 -1.15878 0.00005 0.00000 -0.01187 -0.01187 -1.17065 D88 2.36999 0.00024 0.00000 -0.00487 -0.00484 2.36515 D89 -0.75896 0.00021 0.00000 -0.00754 -0.00749 -0.76644 D90 0.01773 0.00000 0.00000 -0.00512 -0.00509 0.01263 D91 -3.11122 -0.00004 0.00000 -0.00780 -0.00774 -3.11896 D92 -2.51556 -0.00221 0.00000 -0.07454 -0.07470 -2.59026 D93 0.63868 -0.00224 0.00000 -0.07721 -0.07735 0.56133 D94 0.04400 -0.00021 0.00000 -0.02490 -0.02486 0.01914 D95 -3.09384 -0.00005 0.00000 -0.02201 -0.02196 -3.11579 D96 -0.03836 0.00014 0.00000 0.01874 0.01871 -0.01965 D97 3.09323 0.00016 0.00000 0.02087 0.02082 3.11405 Item Value Threshold Converged? Maximum Force 0.004728 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.140056 0.001800 NO RMS Displacement 0.029267 0.001200 NO Predicted change in Energy=-3.711810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123188 0.704765 -0.762757 2 1 0 2.765804 1.264841 -1.456916 3 6 0 2.120820 -0.694989 -0.772272 4 1 0 2.757835 -1.248395 -1.476510 5 6 0 1.190745 1.361870 0.031076 6 1 0 1.064229 2.453903 -0.054521 7 6 0 1.178683 -1.358284 0.010281 8 1 0 1.051659 -2.449150 -0.086085 9 6 0 0.743726 0.754958 1.315404 10 1 0 -0.278000 1.137573 1.586507 11 1 0 1.444658 1.119597 2.118048 12 6 0 0.747542 -0.767946 1.308194 13 1 0 1.460967 -1.139457 2.096298 14 1 0 -0.269199 -1.155732 1.589869 15 6 0 -0.481750 0.691794 -1.254671 16 1 0 -0.162856 1.309974 -2.098277 17 6 0 -0.482275 -0.710427 -1.241888 18 1 0 -0.183742 -1.344521 -2.082263 19 8 0 -2.279826 0.007290 0.110449 20 6 0 -1.609429 1.140485 -0.394397 21 6 0 -1.613277 -1.137230 -0.369909 22 8 0 -2.050320 2.223474 -0.044617 23 8 0 -2.054368 -2.212327 0.002868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099317 0.000000 3 C 1.399788 2.173861 0.000000 4 H 2.174179 2.513324 1.099089 0.000000 5 C 1.389751 2.168951 2.396055 3.397362 0.000000 6 H 2.163902 2.505182 3.398097 4.312465 1.102664 7 C 2.397050 3.398883 1.392829 2.171714 2.720260 8 H 3.399006 4.314070 2.165881 2.507216 3.815357 9 C 2.494832 3.469083 2.890869 3.983069 1.489183 10 H 3.387044 4.306201 3.830987 4.928611 2.151019 11 H 2.988566 3.814039 3.479061 4.500296 2.116275 12 C 2.889657 3.981386 2.493903 3.467951 2.522612 13 H 3.466106 4.484259 2.976852 3.802458 3.254965 14 H 3.836641 4.934908 3.391782 4.309780 3.301453 15 C 2.651008 3.303921 2.988184 3.782651 2.213456 16 H 2.715858 2.998405 3.315620 3.932210 2.523702 17 C 3.003460 3.807616 2.645162 3.292835 2.951923 18 H 3.355978 3.987436 2.729281 3.004837 3.698644 19 O 4.542631 5.431064 4.542916 5.428924 3.726399 20 C 3.775973 4.504118 4.174508 5.094184 2.840953 21 C 4.184309 5.111544 3.781660 4.510381 3.777410 22 O 4.498929 5.109659 5.142501 6.101027 3.354488 23 O 5.152434 6.120108 4.509473 5.125916 4.827674 6 7 8 9 10 6 H 0.000000 7 C 3.814454 0.000000 8 H 4.903170 1.102457 0.000000 9 C 2.205862 2.521572 3.510741 0.000000 10 H 2.495451 3.291765 4.174942 1.124195 0.000000 11 H 2.577819 3.263942 4.212909 1.126279 1.802888 12 C 3.512490 1.489617 2.205209 1.522926 2.181787 13 H 4.206621 2.116373 2.577910 2.170954 2.910113 14 H 4.184676 2.152322 2.495279 2.179928 2.293325 15 C 2.633522 2.925741 3.685440 2.847993 2.883146 16 H 2.644097 3.655864 4.433393 3.575353 3.690612 17 C 3.716786 2.178629 2.590751 3.192205 3.384768 18 H 4.482989 2.497024 2.594446 4.100262 4.430525 19 O 4.146786 3.719693 4.143853 3.339579 2.731959 20 C 2.998172 3.765791 4.479054 2.934176 2.386775 21 C 4.490517 2.826384 2.983886 3.460652 3.284092 22 O 3.123077 4.822702 5.608690 3.436988 2.642133 23 O 5.612721 3.343959 3.116312 4.284490 4.109164 11 12 13 14 15 11 H 0.000000 12 C 2.169021 0.000000 13 H 2.259218 1.126101 0.000000 14 H 2.897137 1.124047 1.802834 0.000000 15 C 3.907595 3.195352 4.284463 3.398520 0.000000 16 H 4.516386 4.092752 5.121618 4.437729 1.093394 17 C 4.283833 2.831727 3.886353 2.874464 1.402280 18 H 5.134800 3.562994 4.495274 3.677974 2.218173 19 O 4.374867 3.346721 4.387728 2.753893 2.359063 20 C 3.954777 3.477965 4.563883 3.317551 1.487635 21 C 4.542484 2.919909 3.941212 2.376471 2.325615 22 O 4.255647 4.313551 5.312434 4.154873 2.504134 23 O 5.274361 3.411863 4.229784 2.611856 3.533900 16 17 18 19 20 16 H 0.000000 17 C 2.217532 0.000000 18 H 2.654625 1.094270 0.000000 19 O 3.325210 2.361171 3.320986 0.000000 20 C 2.241541 2.326928 3.325166 1.410118 0.000000 21 C 3.328631 1.490528 2.240245 1.408885 2.277849 22 O 2.935050 3.535534 4.512948 2.233425 1.220490 23 O 4.516550 2.505314 2.932593 2.233631 3.405457 21 22 23 21 C 0.000000 22 O 3.404578 0.000000 23 O 1.220392 4.436057 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 2.309684 0.708731 -0.644439 2 1 0 2.947698 1.274479 -1.338244 3 6 0 2.306234 -0.690883 -0.666267 4 1 0 2.937766 -1.238481 -1.379920 5 6 0 1.383450 1.359430 0.161843 6 1 0 1.257114 2.452258 0.086783 7 6 0 1.369268 -1.360427 0.117172 8 1 0 1.240764 -2.450317 0.012117 9 6 0 0.945239 0.741516 1.443958 10 1 0 -0.074233 1.122402 1.725769 11 1 0 1.652189 1.098602 2.244718 12 6 0 0.947900 -0.781267 1.423305 13 1 0 1.666704 -1.160183 2.202950 14 1 0 -0.067071 -1.170849 1.708863 15 6 0 -0.298732 0.701819 -1.117687 16 1 0 0.014535 1.327200 -1.958087 17 6 0 -0.300182 -0.700460 -1.117254 18 1 0 -0.008159 -1.327318 -1.965309 19 8 0 -2.087441 0.006498 0.254256 20 6 0 -1.419871 1.143655 -0.245399 21 6 0 -1.425193 -1.134183 -0.240951 22 8 0 -1.857449 2.223811 0.117072 23 8 0 -1.864371 -2.212233 0.125505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182279 0.8837827 0.6775657 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5662930466 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.492305950912E-01 A.U. after 15 cycles Convg = 0.3751D-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 0.000936567 -0.000325063 0.001273104 2 1 -0.000954405 -0.000200614 -0.001286533 3 6 -0.000836728 -0.000572820 0.001724926 4 1 -0.000786958 0.000158158 -0.001074749 5 6 0.001415460 -0.000050643 -0.000994959 6 1 -0.001999096 -0.000692089 -0.000769201 7 6 0.003615074 0.000112925 -0.001265494 8 1 -0.001637435 0.000343671 -0.000606086 9 6 -0.000276697 -0.000698248 -0.000565674 10 1 0.000298839 -0.000177126 0.000785979 11 1 -0.000229801 0.000230097 0.000035622 12 6 -0.000676676 0.001090324 -0.000663332 13 1 -0.000184395 -0.000031444 0.000081081 14 1 0.000379486 -0.000016985 0.000927420 15 6 -0.003003469 0.005388227 -0.002960879 16 1 0.004088874 0.001572777 0.003331114 17 6 -0.004327491 -0.004861790 -0.003067890 18 1 0.004178114 -0.001206741 0.003198753 19 8 0.000378759 -0.000040285 0.000847102 20 6 0.000418208 0.000902736 0.001358625 21 6 0.000646293 -0.000794616 0.001167948 22 8 -0.000622460 0.000185970 -0.000703875 23 8 -0.000820062 -0.000316424 -0.000773001 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388227 RMS 0.001737137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004925978 RMS 0.000670466 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04592 0.00015 0.00186 0.00251 0.00458 Eigenvalues --- 0.00660 0.00793 0.00894 0.01260 0.01475 Eigenvalues --- 0.01561 0.01714 0.01909 0.02129 0.02455 Eigenvalues --- 0.02487 0.02733 0.02996 0.03041 0.03254 Eigenvalues --- 0.03382 0.03753 0.04858 0.04888 0.05097 Eigenvalues --- 0.05143 0.06052 0.06381 0.06700 0.06728 Eigenvalues --- 0.07042 0.09279 0.09866 0.09994 0.10354 Eigenvalues --- 0.11654 0.14505 0.15859 0.15867 0.19681 Eigenvalues --- 0.24112 0.24788 0.25681 0.26114 0.28110 Eigenvalues --- 0.28178 0.30193 0.30762 0.31868 0.32200 Eigenvalues --- 0.32290 0.33224 0.35982 0.36638 0.37014 Eigenvalues --- 0.38096 0.38492 0.41152 0.43447 0.56560 Eigenvalues --- 0.67981 1.18791 1.19544 Eigenvectors required to have negative eigenvalues: R13 R8 R10 R15 R14 1 -0.43557 -0.43134 -0.24165 -0.23030 -0.19886 R9 D73 D76 D82 D92 1 -0.19753 0.14762 -0.14409 -0.13469 0.13318 RFO step: Lambda0=1.080728579D-04 Lambda=-3.59161801D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.03821354 RMS(Int)= 0.00078651 Iteration 2 RMS(Cart)= 0.00092502 RMS(Int)= 0.00016899 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00016899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07741 0.00015 0.00000 -0.00022 -0.00022 2.07719 R2 2.64522 0.00056 0.00000 -0.00512 -0.00522 2.63999 R3 2.62625 0.00036 0.00000 0.00981 0.00973 2.63598 R4 2.07698 0.00015 0.00000 0.00025 0.00025 2.07723 R5 2.63206 -0.00125 0.00000 0.00240 0.00237 2.63443 R6 2.08373 0.00020 0.00000 -0.00213 -0.00217 2.08156 R7 2.81415 0.00033 0.00000 0.00128 0.00138 2.81553 R8 4.18283 0.00053 0.00000 -0.05648 -0.05628 4.12654 R9 4.76911 -0.00170 0.00000 -0.16892 -0.16922 4.59988 R10 4.97664 -0.00097 0.00000 -0.10699 -0.10680 4.86983 R11 2.08334 0.00023 0.00000 0.00059 0.00066 2.08400 R12 2.81497 0.00074 0.00000 0.00282 0.00277 2.81774 R13 4.11701 0.00100 0.00000 -0.02834 -0.02820 4.08881 R14 4.71869 -0.00142 0.00000 -0.13817 -0.13870 4.58000 R15 4.89581 -0.00041 0.00000 -0.05600 -0.05589 4.83992 R16 2.12442 -0.00014 0.00000 -0.00094 -0.00094 2.12348 R17 2.12836 -0.00004 0.00000 0.00023 0.00023 2.12859 R18 2.87791 -0.00041 0.00000 -0.00310 -0.00304 2.87487 R19 2.12802 -0.00005 0.00000 0.00013 0.00013 2.12816 R20 2.12414 -0.00010 0.00000 -0.00069 -0.00069 2.12345 R21 2.06621 -0.00037 0.00000 -0.00359 -0.00343 2.06278 R22 2.64992 0.00493 0.00000 0.02602 0.02620 2.67613 R23 2.81122 0.00064 0.00000 -0.00057 -0.00055 2.81067 R24 2.06787 -0.00048 0.00000 -0.00394 -0.00358 2.06428 R25 2.81669 0.00049 0.00000 -0.00403 -0.00398 2.81271 R26 2.66474 0.00092 0.00000 -0.00060 -0.00072 2.66402 R27 2.66241 0.00089 0.00000 0.00023 0.00013 2.66253 R28 2.30639 0.00019 0.00000 0.00044 0.00044 2.30683 R29 2.30621 0.00034 0.00000 0.00051 0.00051 2.30672 A1 2.10152 -0.00019 0.00000 0.00215 0.00199 2.10351 A2 2.10831 0.00011 0.00000 -0.00138 -0.00153 2.10678 A3 2.06639 0.00005 0.00000 -0.00415 -0.00425 2.06214 A4 2.10235 -0.00030 0.00000 0.00135 0.00123 2.10359 A5 2.06410 0.00040 0.00000 -0.00319 -0.00318 2.06091 A6 2.10861 -0.00011 0.00000 -0.00069 -0.00079 2.10782 A7 2.09544 0.00121 0.00000 0.01109 0.01059 2.10602 A8 2.09594 -0.00051 0.00000 -0.00033 -0.00032 2.09562 A9 1.60283 -0.00048 0.00000 -0.01519 -0.01538 1.58745 A10 1.43860 -0.00039 0.00000 -0.02659 -0.02617 1.41243 A11 2.02208 -0.00051 0.00000 -0.00607 -0.00562 2.01646 A12 1.46392 -0.00066 0.00000 -0.03390 -0.03353 1.43039 A13 1.72215 0.00097 0.00000 0.03561 0.03575 1.75791 A14 2.16312 0.00110 0.00000 0.05426 0.05409 2.21721 A15 2.09444 0.00099 0.00000 0.00991 0.00949 2.10393 A16 2.09046 -0.00030 0.00000 0.00289 0.00304 2.09350 A17 1.62198 -0.00043 0.00000 -0.02203 -0.02216 1.59982 A18 1.46621 -0.00046 0.00000 -0.03595 -0.03563 1.43058 A19 2.02078 -0.00046 0.00000 -0.00693 -0.00672 2.01406 A20 1.43976 -0.00052 0.00000 -0.01635 -0.01597 1.42379 A21 1.73380 0.00076 0.00000 0.02660 0.02674 1.76053 A22 2.17738 0.00086 0.00000 0.04358 0.04329 2.22067 A23 1.91994 0.00046 0.00000 0.00949 0.00948 1.92942 A24 1.87115 -0.00021 0.00000 -0.00070 -0.00067 1.87048 A25 1.98527 0.00020 0.00000 -0.00372 -0.00374 1.98153 A26 1.85831 -0.00022 0.00000 -0.00669 -0.00669 1.85162 A27 1.92171 -0.00038 0.00000 -0.00323 -0.00319 1.91853 A28 1.90241 0.00013 0.00000 0.00462 0.00461 1.90701 A29 1.98356 0.00025 0.00000 -0.00199 -0.00218 1.98139 A30 1.87096 -0.00023 0.00000 0.00006 0.00010 1.87106 A31 1.92135 0.00051 0.00000 0.00571 0.00578 1.92713 A32 1.90517 0.00007 0.00000 0.00171 0.00177 1.90694 A33 1.91934 -0.00040 0.00000 -0.00048 -0.00042 1.91892 A34 1.85862 -0.00024 0.00000 -0.00528 -0.00531 1.85330 A35 1.87308 -0.00051 0.00000 -0.00281 -0.00284 1.87024 A36 1.71687 0.00077 0.00000 0.03797 0.03809 1.75496 A37 1.37158 -0.00090 0.00000 -0.06089 -0.06045 1.31113 A38 2.29848 -0.00031 0.00000 0.00879 0.00872 2.30720 A39 1.55044 0.00038 0.00000 0.02251 0.02223 1.57267 A40 2.18034 0.00076 0.00000 0.02107 0.02069 2.20103 A41 2.09063 0.00021 0.00000 0.00578 0.00547 2.09610 A42 1.87135 -0.00041 0.00000 -0.00593 -0.00605 1.86530 A43 1.87791 -0.00055 0.00000 -0.00137 -0.00158 1.87634 A44 1.72856 0.00085 0.00000 0.03057 0.03070 1.75925 A45 2.31169 -0.00040 0.00000 0.00543 0.00517 2.31685 A46 1.36146 -0.00088 0.00000 -0.05237 -0.05200 1.30946 A47 1.56690 0.00043 0.00000 0.01512 0.01503 1.58193 A48 2.18015 0.00069 0.00000 0.01436 0.01404 2.19420 A49 1.86706 -0.00035 0.00000 -0.00137 -0.00153 1.86553 A50 2.08330 0.00025 0.00000 0.01040 0.00996 2.09326 A51 1.88161 0.00112 0.00000 0.00342 0.00318 1.88480 A52 1.90185 -0.00021 0.00000 0.00305 0.00299 1.90484 A53 2.35632 0.00008 0.00000 -0.00298 -0.00299 2.35333 A54 2.02499 0.00012 0.00000 0.00003 0.00002 2.02501 A55 1.90269 -0.00017 0.00000 0.00155 0.00153 1.90422 A56 2.35350 0.00012 0.00000 -0.00074 -0.00077 2.35273 A57 2.02695 0.00005 0.00000 -0.00070 -0.00073 2.02622 D1 -0.00468 0.00004 0.00000 0.00632 0.00630 0.00162 D2 -3.01074 0.00014 0.00000 0.02736 0.02742 -2.98332 D3 3.01142 -0.00020 0.00000 -0.02408 -0.02418 2.98723 D4 0.00536 -0.00009 0.00000 -0.00305 -0.00307 0.00229 D5 0.03598 0.00006 0.00000 -0.00323 -0.00295 0.03303 D6 -2.69706 -0.00034 0.00000 -0.01492 -0.01493 -2.71199 D7 1.82119 -0.00110 0.00000 -0.04729 -0.04735 1.77385 D8 1.40410 -0.00127 0.00000 -0.06259 -0.06273 1.34137 D9 -2.97962 0.00032 0.00000 0.02704 0.02734 -2.95228 D10 0.57053 -0.00007 0.00000 0.01534 0.01536 0.58589 D11 -1.19440 -0.00084 0.00000 -0.01702 -0.01706 -1.21146 D12 -1.61149 -0.00101 0.00000 -0.03233 -0.03245 -1.64394 D13 2.98538 -0.00024 0.00000 -0.02029 -0.02063 2.96475 D14 -0.58618 0.00025 0.00000 -0.00650 -0.00653 -0.59271 D15 1.20286 0.00082 0.00000 0.01188 0.01191 1.21477 D16 1.62853 0.00089 0.00000 0.02334 0.02333 1.65185 D17 -0.02017 -0.00012 0.00000 0.00066 0.00038 -0.01980 D18 2.69146 0.00036 0.00000 0.01445 0.01447 2.70593 D19 -1.80269 0.00094 0.00000 0.03283 0.03292 -1.76977 D20 -1.37703 0.00100 0.00000 0.04429 0.04434 -1.33269 D21 -2.70550 0.00018 0.00000 -0.01771 -0.01776 -2.72326 D22 1.56386 0.00031 0.00000 -0.01431 -0.01437 1.54950 D23 -0.54051 0.00018 0.00000 -0.01732 -0.01737 -0.55788 D24 0.82816 -0.00059 0.00000 -0.03275 -0.03275 0.79541 D25 -1.18566 -0.00045 0.00000 -0.02935 -0.02936 -1.21502 D26 2.99315 -0.00059 0.00000 -0.03236 -0.03236 2.96080 D27 -1.00855 0.00008 0.00000 -0.01419 -0.01435 -1.02291 D28 -3.02237 0.00021 0.00000 -0.01080 -0.01096 -3.03334 D29 1.15644 0.00008 0.00000 -0.01381 -0.01396 1.14248 D30 -0.92693 0.00002 0.00000 -0.01567 -0.01541 -0.94234 D31 -2.94075 0.00016 0.00000 -0.01228 -0.01201 -2.95277 D32 1.23806 0.00003 0.00000 -0.01529 -0.01502 1.22305 D33 1.04745 -0.00006 0.00000 0.00960 0.00949 1.05693 D34 2.98579 -0.00034 0.00000 0.01723 0.01720 3.00299 D35 -1.06119 0.00044 0.00000 0.00836 0.00844 -1.05275 D36 0.87715 0.00015 0.00000 0.01599 0.01615 0.89330 D37 0.56607 -0.00015 0.00000 0.00423 0.00422 0.57030 D38 -1.54058 -0.00024 0.00000 0.00328 0.00328 -1.53730 D39 2.72779 -0.00010 0.00000 0.00656 0.00654 2.73432 D40 -2.98800 0.00065 0.00000 0.02136 0.02135 -2.96665 D41 1.18853 0.00057 0.00000 0.02041 0.02041 1.20894 D42 -0.82629 0.00071 0.00000 0.02368 0.02366 -0.80262 D43 -1.15916 -0.00003 0.00000 0.01340 0.01340 -1.14576 D44 3.01737 -0.00012 0.00000 0.01245 0.01246 3.02983 D45 1.00256 0.00003 0.00000 0.01572 0.01571 1.01827 D46 -1.25800 0.00011 0.00000 0.01994 0.01997 -1.23803 D47 2.91853 0.00002 0.00000 0.01899 0.01903 2.93756 D48 0.90372 0.00017 0.00000 0.02226 0.02229 0.92600 D49 -1.02146 -0.00017 0.00000 -0.01376 -0.01377 -1.03523 D50 -2.96115 0.00002 0.00000 -0.02414 -0.02414 -2.98528 D51 1.08725 -0.00046 0.00000 -0.01149 -0.01168 1.07557 D52 -0.85244 -0.00027 0.00000 -0.02187 -0.02205 -0.87448 D53 -0.01497 0.00007 0.00000 0.00803 0.00806 -0.00692 D54 2.07234 -0.00001 0.00000 0.00801 0.00801 2.08035 D55 -2.17778 -0.00048 0.00000 0.00236 0.00238 -2.17540 D56 2.14905 0.00053 0.00000 0.01529 0.01531 2.16437 D57 -2.04682 0.00045 0.00000 0.01527 0.01526 -2.03155 D58 -0.01375 -0.00002 0.00000 0.00962 0.00964 -0.00412 D59 -2.10169 0.00012 0.00000 0.00808 0.00810 -2.09359 D60 -0.01438 0.00005 0.00000 0.00806 0.00805 -0.00633 D61 2.01869 -0.00043 0.00000 0.00240 0.00242 2.02111 D62 -0.01412 -0.00007 0.00000 0.00127 0.00129 -0.01283 D63 -0.01886 0.00048 0.00000 0.01054 0.01086 -0.00800 D64 -1.88910 0.00156 0.00000 0.07679 0.07694 -1.81216 D65 1.82917 0.00053 0.00000 0.03453 0.03458 1.86375 D66 -0.02314 -0.00059 0.00000 -0.00636 -0.00672 -0.02986 D67 -0.02788 -0.00004 0.00000 0.00291 0.00286 -0.02502 D68 -1.89812 0.00103 0.00000 0.06916 0.06893 -1.82919 D69 1.82015 0.00000 0.00000 0.02691 0.02657 1.84672 D70 1.85101 -0.00155 0.00000 -0.07537 -0.07561 1.77541 D71 1.84628 -0.00100 0.00000 -0.06610 -0.06603 1.78025 D72 -0.02396 0.00007 0.00000 0.00016 0.00004 -0.02392 D73 -2.58888 -0.00096 0.00000 -0.04210 -0.04232 -2.63119 D74 -1.84409 -0.00056 0.00000 -0.03781 -0.03787 -1.88196 D75 -1.84882 -0.00001 0.00000 -0.02855 -0.02830 -1.87712 D76 2.56412 0.00107 0.00000 0.03771 0.03778 2.60190 D77 -0.00080 0.00004 0.00000 -0.00455 -0.00458 -0.00537 D78 -1.95101 0.00025 0.00000 0.01322 0.01316 -1.93785 D79 1.18212 0.00032 0.00000 0.02707 0.02705 1.20917 D80 -2.34383 0.00018 0.00000 0.00620 0.00628 -2.33755 D81 0.78931 0.00025 0.00000 0.02005 0.02016 0.80946 D82 2.61064 0.00104 0.00000 0.06460 0.06437 2.67500 D83 -0.53941 0.00111 0.00000 0.07846 0.07825 -0.46116 D84 -0.01127 -0.00012 0.00000 0.02331 0.02330 0.01203 D85 3.12186 -0.00005 0.00000 0.03716 0.03718 -3.12414 D86 1.96095 -0.00031 0.00000 -0.00557 -0.00553 1.95541 D87 -1.17065 -0.00037 0.00000 -0.01995 -0.01992 -1.19057 D88 2.36515 -0.00029 0.00000 -0.00371 -0.00387 2.36128 D89 -0.76644 -0.00036 0.00000 -0.01809 -0.01825 -0.78470 D90 0.01263 0.00006 0.00000 -0.01565 -0.01557 -0.00294 D91 -3.11896 -0.00001 0.00000 -0.03003 -0.02996 3.13427 D92 -2.59026 -0.00110 0.00000 -0.05697 -0.05690 -2.64716 D93 0.56133 -0.00116 0.00000 -0.07135 -0.07129 0.49004 D94 0.01914 0.00017 0.00000 -0.03294 -0.03302 -0.01387 D95 -3.11579 0.00012 0.00000 -0.04382 -0.04395 3.12344 D96 -0.01965 -0.00015 0.00000 0.03013 0.03013 0.01049 D97 3.11405 -0.00010 0.00000 0.04149 0.04149 -3.12764 Item Value Threshold Converged? Maximum Force 0.004926 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.144769 0.001800 NO RMS Displacement 0.038284 0.001200 NO Predicted change in Energy=-1.876884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102191 0.699560 -0.775438 2 1 0 2.708654 1.260654 -1.500435 3 6 0 2.100304 -0.697445 -0.782474 4 1 0 2.706421 -1.252933 -1.512091 5 6 0 1.179038 1.354842 0.039514 6 1 0 1.020533 2.441058 -0.051818 7 6 0 1.173455 -1.356496 0.023792 8 1 0 1.021051 -2.444542 -0.071671 9 6 0 0.773362 0.753798 1.341057 10 1 0 -0.236823 1.134194 1.653341 11 1 0 1.499969 1.122857 2.118625 12 6 0 0.775108 -0.767503 1.334415 13 1 0 1.507332 -1.141492 2.103988 14 1 0 -0.232751 -1.153359 1.647457 15 6 0 -0.466952 0.703695 -1.239217 16 1 0 -0.086459 1.340780 -2.039771 17 6 0 -0.468831 -0.712413 -1.229076 18 1 0 -0.107133 -1.356400 -2.033894 19 8 0 -2.304712 0.006978 0.069096 20 6 0 -1.633004 1.142788 -0.426988 21 6 0 -1.632391 -1.137329 -0.403865 22 8 0 -2.109417 2.223738 -0.119186 23 8 0 -2.104131 -2.212960 -0.071450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099202 0.000000 3 C 1.397024 2.172489 0.000000 4 H 2.172551 2.513614 1.099220 0.000000 5 C 1.394902 2.172565 2.395053 3.397185 0.000000 6 H 2.174035 2.518253 3.398524 4.315111 1.101513 7 C 2.393467 3.395524 1.394081 2.172475 2.711390 8 H 3.398460 4.314841 2.173103 2.516986 3.804293 9 C 2.499656 3.475102 2.894178 3.987999 1.489914 10 H 3.399832 4.317190 3.840607 4.937714 2.158191 11 H 2.986210 3.818050 3.477108 4.503555 2.116487 12 C 2.892213 3.986025 2.498454 3.473932 2.518785 13 H 3.469066 4.495035 2.980009 3.811333 3.255997 14 H 3.841312 4.938476 3.399348 4.316409 3.296924 15 C 2.610671 3.234643 2.960171 3.738067 2.183673 16 H 2.607660 2.847800 3.243007 3.847853 2.434154 17 C 2.968099 3.750072 2.607707 3.233340 2.932292 18 H 3.269832 3.881007 2.621651 2.863402 3.647478 19 O 4.540231 5.400831 4.541536 5.403608 3.735523 20 C 3.777506 4.473944 4.177370 5.074203 2.858351 21 C 4.178436 5.079120 3.777546 4.479601 3.783073 22 O 4.526746 5.103841 5.166722 6.100796 3.405011 23 O 5.164447 6.104990 4.525441 5.112584 4.849817 6 7 8 9 10 6 H 0.000000 7 C 3.801385 0.000000 8 H 4.885641 1.102807 0.000000 9 C 2.201827 2.519644 3.505215 0.000000 10 H 2.489258 3.293608 4.167165 1.123698 0.000000 11 H 2.584248 3.262228 4.213443 1.126399 1.798073 12 C 3.503818 1.491082 2.202278 1.521316 2.177652 13 H 4.209411 2.117762 2.582227 2.170921 2.902397 14 H 4.168704 2.157537 2.488890 2.177933 2.287565 15 C 2.577006 2.920704 3.672698 2.863338 2.933458 16 H 2.527449 3.622289 4.407795 3.537491 3.701940 17 C 3.680832 2.163706 2.561173 3.209113 3.431051 18 H 4.429554 2.423629 2.511408 4.076580 4.451470 19 O 4.122696 3.736142 4.134062 3.413234 2.838418 20 C 2.977837 3.784949 4.476516 3.011295 2.505427 21 C 4.468422 2.846699 2.976561 3.522608 3.367421 22 O 3.138208 4.859606 5.620936 3.550134 2.799208 23 O 5.605693 3.388978 3.133751 4.367700 4.202997 11 12 13 14 15 11 H 0.000000 12 C 2.171145 0.000000 13 H 2.264409 1.126172 0.000000 14 H 2.899221 1.123682 1.799014 0.000000 15 C 3.914023 3.214143 4.298782 3.440404 0.000000 16 H 4.456064 4.070907 5.086510 4.453962 1.091576 17 C 4.295520 2.849896 3.898544 2.919693 1.416145 18 H 5.096363 3.531382 4.446881 3.689085 2.237180 19 O 4.463335 3.418501 4.471180 2.851426 2.361029 20 C 4.036839 3.542705 4.635244 3.396516 1.487345 21 C 4.613359 2.992397 4.018358 2.483379 2.333544 22 O 4.387186 4.402381 5.417393 4.248257 2.502537 23 O 5.377141 3.515085 4.350085 2.753082 3.542726 16 17 18 19 20 16 H 0.000000 17 C 2.240320 0.000000 18 H 2.697266 1.092373 0.000000 19 O 3.338711 2.360769 3.333275 0.000000 20 C 2.243227 2.332469 3.340115 1.409736 0.000000 21 C 3.347703 1.488421 2.243078 1.408952 2.280234 22 O 2.925853 3.541802 4.526880 2.233297 1.220723 23 O 4.535896 2.503187 2.927948 2.233408 3.407259 21 22 23 21 C 0.000000 22 O 3.406665 0.000000 23 O 1.220664 4.436958 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 -2.278926 -0.719315 -0.697180 2 1 0 -2.859459 -1.291362 -1.434736 3 6 0 -2.284349 0.677529 -0.718898 4 1 0 -2.870409 1.221940 -1.472846 5 6 0 -1.378111 -1.360815 0.152974 6 1 0 -1.210984 -2.446998 0.078088 7 6 0 -1.386652 1.350202 0.108819 8 1 0 -1.237211 2.438051 0.006666 9 6 0 -1.016455 -0.743983 1.460095 10 1 0 -0.014462 -1.115338 1.807660 11 1 0 -1.764952 -1.109098 2.218527 12 6 0 -1.026192 0.777131 1.437346 13 1 0 -1.784057 1.154899 2.179770 14 1 0 -0.030676 1.171971 1.777509 15 6 0 0.303412 -0.713581 -1.080717 16 1 0 -0.048498 -1.361107 -1.885956 17 6 0 0.297343 0.702543 -1.085469 18 1 0 -0.042553 1.336063 -1.907905 19 8 0 2.095709 0.007172 0.276723 20 6 0 1.445924 -1.137548 -0.228008 21 6 0 1.432303 1.142646 -0.228981 22 8 0 1.918328 -2.212504 0.105862 23 8 0 1.887647 2.224348 0.106582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2147639 0.8705626 0.6707712 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5668478249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500137750603E-01 A.U. after 19 cycles Convg = 0.4394D-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 0.000836224 0.000072780 0.002032139 2 1 -0.000181619 -0.000060389 -0.000351595 3 6 0.001841748 0.001055872 0.001131991 4 1 -0.000192642 0.000081286 -0.000361638 5 6 -0.001230671 -0.001131247 -0.001214150 6 1 0.000055516 0.000399992 -0.000608110 7 6 -0.001678832 -0.000747705 0.000791916 8 1 -0.000039956 0.000258406 -0.000546636 9 6 0.000106305 -0.000041473 -0.000764525 10 1 -0.000546142 0.000286128 -0.001298714 11 1 0.000128968 -0.000148557 -0.000017520 12 6 0.000061466 -0.000087480 -0.001180873 13 1 0.000109710 0.000096302 -0.000007953 14 1 -0.000435600 -0.000228578 -0.000960019 15 6 -0.001362403 -0.005192717 0.001389212 16 1 0.000535318 -0.000019253 -0.000328857 17 6 -0.001045815 0.005242662 -0.000072961 18 1 0.000680747 -0.000137742 -0.000032114 19 8 0.000161079 0.000071554 0.000368413 20 6 0.000975158 0.000021928 0.001207910 21 6 0.000709144 0.000270484 0.000770326 22 8 0.000297907 -0.000277095 0.000058985 23 8 0.000214390 0.000214840 -0.000005227 ------------------------------------------------------------------- Cartesian Forces: Max 0.005242662 RMS 0.001139831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004608533 RMS 0.000691394 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04633 0.00011 0.00187 0.00249 0.00467 Eigenvalues --- 0.00673 0.00893 0.01048 0.01313 0.01504 Eigenvalues --- 0.01558 0.01714 0.01966 0.02125 0.02452 Eigenvalues --- 0.02487 0.02732 0.03002 0.03254 0.03296 Eigenvalues --- 0.03401 0.03752 0.04869 0.04880 0.05061 Eigenvalues --- 0.05237 0.06074 0.06357 0.06702 0.06767 Eigenvalues --- 0.07217 0.09376 0.09856 0.09951 0.10310 Eigenvalues --- 0.11669 0.14505 0.15846 0.16061 0.20044 Eigenvalues --- 0.23942 0.24601 0.25661 0.26096 0.28112 Eigenvalues --- 0.28243 0.30333 0.30755 0.31835 0.32199 Eigenvalues --- 0.32290 0.33230 0.36018 0.36640 0.37027 Eigenvalues --- 0.38098 0.38500 0.41145 0.43483 0.56635 Eigenvalues --- 0.67969 1.18791 1.19555 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.43886 -0.43801 -0.25457 -0.23593 -0.21784 R14 D73 D76 D82 D92 1 -0.21449 0.14108 -0.13787 -0.12354 0.12310 RFO step: Lambda0=7.602326962D-06 Lambda=-1.22506939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04039992 RMS(Int)= 0.00087266 Iteration 2 RMS(Cart)= 0.00110165 RMS(Int)= 0.00030122 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00030122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07719 0.00010 0.00000 0.00032 0.00032 2.07752 R2 2.63999 -0.00074 0.00000 -0.00474 -0.00440 2.63559 R3 2.63598 -0.00083 0.00000 0.00089 0.00105 2.63703 R4 2.07723 0.00009 0.00000 0.00032 0.00032 2.07755 R5 2.63443 0.00077 0.00000 0.00014 0.00030 2.63473 R6 2.08156 0.00035 0.00000 0.00121 0.00147 2.08303 R7 2.81553 -0.00177 0.00000 -0.00116 -0.00149 2.81404 R8 4.12654 -0.00128 0.00000 -0.05160 -0.05235 4.07419 R9 4.59988 -0.00022 0.00000 -0.07618 -0.07611 4.52377 R10 4.86983 -0.00037 0.00000 -0.07838 -0.07817 4.79167 R11 2.08400 -0.00026 0.00000 -0.00280 -0.00280 2.08121 R12 2.81774 -0.00206 0.00000 -0.00359 -0.00352 2.81422 R13 4.08881 -0.00089 0.00000 0.03510 0.03464 4.12346 R14 4.58000 -0.00006 0.00000 0.00690 0.00729 4.58729 R15 4.83992 -0.00027 0.00000 0.00921 0.00952 4.84943 R16 2.12348 0.00023 0.00000 0.00043 0.00043 2.12391 R17 2.12859 0.00002 0.00000 -0.00043 -0.00043 2.12815 R18 2.87487 -0.00018 0.00000 0.00384 0.00353 2.87840 R19 2.12816 0.00003 0.00000 0.00035 0.00035 2.12851 R20 2.12345 0.00020 0.00000 0.00029 0.00029 2.12374 R21 2.06278 0.00116 0.00000 0.00379 0.00383 2.06661 R22 2.67613 -0.00461 0.00000 -0.01197 -0.01211 2.66401 R23 2.81067 -0.00023 0.00000 0.00143 0.00147 2.81214 R24 2.06428 0.00099 0.00000 -0.00167 -0.00179 2.06250 R25 2.81271 -0.00020 0.00000 -0.00252 -0.00262 2.81009 R26 2.66402 -0.00046 0.00000 -0.00195 -0.00180 2.66221 R27 2.66253 -0.00034 0.00000 0.00111 0.00116 2.66369 R28 2.30683 -0.00035 0.00000 -0.00037 -0.00037 2.30646 R29 2.30672 -0.00027 0.00000 -0.00013 -0.00013 2.30659 A1 2.10351 -0.00017 0.00000 -0.00161 -0.00155 2.10196 A2 2.10678 0.00008 0.00000 -0.00222 -0.00213 2.10465 A3 2.06214 0.00000 0.00000 0.00141 0.00111 2.06325 A4 2.10359 -0.00012 0.00000 -0.00185 -0.00179 2.10180 A5 2.06091 -0.00017 0.00000 0.00096 0.00064 2.06156 A6 2.10782 0.00019 0.00000 -0.00183 -0.00176 2.10606 A7 2.10602 -0.00071 0.00000 -0.00820 -0.00759 2.09843 A8 2.09562 0.00007 0.00000 -0.00665 -0.00617 2.08945 A9 1.58745 0.00141 0.00000 0.05010 0.04975 1.63719 A10 1.41243 0.00102 0.00000 0.06086 0.06083 1.47326 A11 2.01646 0.00064 0.00000 0.01447 0.01348 2.02994 A12 1.43039 0.00011 0.00000 -0.03930 -0.03901 1.39138 A13 1.75791 -0.00187 0.00000 -0.03328 -0.03323 1.72468 A14 2.21721 -0.00154 0.00000 -0.02769 -0.02809 2.18912 A15 2.10393 -0.00056 0.00000 -0.00638 -0.00640 2.09753 A16 2.09350 -0.00009 0.00000 -0.00215 -0.00199 2.09152 A17 1.59982 0.00110 0.00000 0.02309 0.02269 1.62250 A18 1.43058 0.00098 0.00000 0.01484 0.01487 1.44546 A19 2.01406 0.00073 0.00000 0.01681 0.01649 2.03055 A20 1.42379 0.00005 0.00000 -0.00636 -0.00617 1.41762 A21 1.76053 -0.00177 0.00000 -0.03371 -0.03362 1.72691 A22 2.22067 -0.00153 0.00000 -0.03318 -0.03334 2.18733 A23 1.92942 -0.00099 0.00000 -0.00871 -0.00852 1.92090 A24 1.87048 0.00020 0.00000 0.00536 0.00540 1.87588 A25 1.98153 0.00025 0.00000 -0.00106 -0.00141 1.98011 A26 1.85162 0.00038 0.00000 0.00575 0.00571 1.85733 A27 1.91853 0.00048 0.00000 0.00419 0.00401 1.92254 A28 1.90701 -0.00031 0.00000 -0.00504 -0.00466 1.90235 A29 1.98139 -0.00003 0.00000 0.00085 0.00094 1.98233 A30 1.87106 0.00031 0.00000 0.00312 0.00315 1.87421 A31 1.92713 -0.00078 0.00000 -0.00445 -0.00453 1.92260 A32 1.90694 -0.00023 0.00000 -0.00408 -0.00391 1.90303 A33 1.91892 0.00050 0.00000 0.00246 0.00225 1.92117 A34 1.85330 0.00025 0.00000 0.00218 0.00219 1.85550 A35 1.87024 0.00050 0.00000 0.01369 0.01332 1.88356 A36 1.75496 -0.00135 0.00000 -0.01848 -0.01858 1.73639 A37 1.31113 0.00013 0.00000 -0.03728 -0.03705 1.27408 A38 2.30720 0.00061 0.00000 0.02351 0.02252 2.32972 A39 1.57267 -0.00106 0.00000 -0.00085 -0.00019 1.57248 A40 2.20103 -0.00089 0.00000 -0.00203 -0.00176 2.19927 A41 2.09610 0.00058 0.00000 0.01152 0.01114 2.10724 A42 1.86530 0.00058 0.00000 0.00223 0.00214 1.86744 A43 1.87634 0.00055 0.00000 -0.00862 -0.00898 1.86736 A44 1.75925 -0.00131 0.00000 -0.01987 -0.01991 1.73934 A45 2.31685 0.00049 0.00000 -0.00943 -0.00993 2.30692 A46 1.30946 0.00002 0.00000 -0.00754 -0.00731 1.30215 A47 1.58193 -0.00085 0.00000 -0.02002 -0.01971 1.56222 A48 2.19420 -0.00060 0.00000 0.01066 0.01038 2.20458 A49 1.86553 0.00038 0.00000 0.00055 0.00037 1.86590 A50 2.09326 0.00050 0.00000 0.01106 0.01054 2.10381 A51 1.88480 -0.00097 0.00000 -0.00279 -0.00304 1.88176 A52 1.90484 -0.00003 0.00000 -0.00111 -0.00132 1.90352 A53 2.35333 -0.00005 0.00000 -0.00059 -0.00050 2.35283 A54 2.02501 0.00008 0.00000 0.00167 0.00177 2.02678 A55 1.90422 0.00005 0.00000 0.00079 0.00037 1.90459 A56 2.35273 -0.00009 0.00000 0.00001 0.00022 2.35295 A57 2.02622 0.00004 0.00000 -0.00080 -0.00059 2.02563 D1 0.00162 -0.00006 0.00000 -0.00198 -0.00193 -0.00031 D2 -2.98332 0.00060 0.00000 0.01767 0.01777 -2.96555 D3 2.98723 -0.00068 0.00000 -0.01953 -0.01960 2.96764 D4 0.00229 -0.00002 0.00000 0.00011 0.00011 0.00240 D5 0.03303 -0.00054 0.00000 -0.00537 -0.00523 0.02780 D6 -2.71199 -0.00070 0.00000 -0.00749 -0.00742 -2.71941 D7 1.77385 0.00063 0.00000 0.00234 0.00262 1.77646 D8 1.34137 0.00049 0.00000 -0.01017 -0.01051 1.33086 D9 -2.95228 0.00010 0.00000 0.01217 0.01241 -2.93987 D10 0.58589 -0.00005 0.00000 0.01005 0.01022 0.59610 D11 -1.21146 0.00127 0.00000 0.01988 0.02026 -1.19121 D12 -1.64394 0.00113 0.00000 0.00737 0.00713 -1.63681 D13 2.96475 -0.00031 0.00000 -0.02917 -0.02916 2.93559 D14 -0.59271 0.00007 0.00000 -0.00235 -0.00236 -0.59507 D15 1.21477 -0.00136 0.00000 -0.02818 -0.02833 1.18644 D16 1.65185 -0.00117 0.00000 -0.03308 -0.03317 1.61868 D17 -0.01980 0.00037 0.00000 -0.00947 -0.00940 -0.02920 D18 2.70593 0.00075 0.00000 0.01735 0.01740 2.72333 D19 -1.76977 -0.00067 0.00000 -0.00849 -0.00857 -1.77835 D20 -1.33269 -0.00048 0.00000 -0.01338 -0.01342 -1.34611 D21 -2.72326 -0.00015 0.00000 -0.01560 -0.01538 -2.73863 D22 1.54950 -0.00020 0.00000 -0.02091 -0.02072 1.52877 D23 -0.55788 -0.00010 0.00000 -0.01764 -0.01772 -0.57560 D24 0.79541 -0.00001 0.00000 -0.01294 -0.01308 0.78233 D25 -1.21502 -0.00006 0.00000 -0.01825 -0.01843 -1.23344 D26 2.96080 0.00004 0.00000 -0.01498 -0.01543 2.94537 D27 -1.02291 0.00041 0.00000 0.02178 0.02168 -1.00123 D28 -3.03334 0.00036 0.00000 0.01647 0.01633 -3.01700 D29 1.14248 0.00046 0.00000 0.01974 0.01933 1.16181 D30 -0.94234 0.00024 0.00000 0.04655 0.04627 -0.89607 D31 -2.95277 0.00019 0.00000 0.04123 0.04092 -2.91184 D32 1.22305 0.00029 0.00000 0.04450 0.04392 1.26697 D33 1.05693 -0.00038 0.00000 -0.05008 -0.05017 1.00676 D34 3.00299 -0.00013 0.00000 -0.05073 -0.05124 2.95175 D35 -1.05275 -0.00053 0.00000 -0.05039 -0.05003 -1.10278 D36 0.89330 -0.00029 0.00000 -0.05104 -0.05109 0.84221 D37 0.57030 -0.00010 0.00000 -0.00679 -0.00657 0.56373 D38 -1.53730 0.00000 0.00000 -0.00435 -0.00442 -1.54172 D39 2.73432 -0.00006 0.00000 -0.00636 -0.00642 2.72791 D40 -2.96665 -0.00002 0.00000 0.01366 0.01419 -2.95247 D41 1.20894 0.00007 0.00000 0.01610 0.01633 1.22527 D42 -0.80262 0.00001 0.00000 0.01409 0.01433 -0.78829 D43 -1.14576 -0.00030 0.00000 -0.01302 -0.01247 -1.15823 D44 3.02983 -0.00020 0.00000 -0.01058 -0.01032 3.01951 D45 1.01827 -0.00026 0.00000 -0.01259 -0.01232 1.00595 D46 -1.23803 -0.00026 0.00000 -0.00095 -0.00093 -1.23895 D47 2.93756 -0.00017 0.00000 0.00149 0.00122 2.93878 D48 0.92600 -0.00023 0.00000 -0.00052 -0.00078 0.92522 D49 -1.03523 0.00060 0.00000 -0.01956 -0.01889 -1.05411 D50 -2.98528 0.00055 0.00000 -0.00906 -0.00841 -2.99369 D51 1.07557 0.00050 0.00000 -0.02123 -0.02085 1.05472 D52 -0.87448 0.00045 0.00000 -0.01072 -0.01037 -0.88486 D53 -0.00692 -0.00002 0.00000 0.01568 0.01556 0.00864 D54 2.08035 0.00019 0.00000 0.01734 0.01743 2.09778 D55 -2.17540 0.00064 0.00000 0.01901 0.01909 -2.15631 D56 2.16437 -0.00077 0.00000 0.00668 0.00642 2.17079 D57 -2.03155 -0.00056 0.00000 0.00833 0.00829 -2.02326 D58 -0.00412 -0.00011 0.00000 0.01001 0.00995 0.00584 D59 -2.09359 -0.00022 0.00000 0.01309 0.01288 -2.08071 D60 -0.00633 -0.00001 0.00000 0.01474 0.01476 0.00843 D61 2.02111 0.00044 0.00000 0.01641 0.01642 2.03753 D62 -0.01283 0.00012 0.00000 0.03931 0.03921 0.02638 D63 -0.00800 -0.00041 0.00000 0.04846 0.04777 0.03977 D64 -1.81216 -0.00024 0.00000 0.05811 0.05793 -1.75424 D65 1.86375 -0.00097 0.00000 0.01352 0.01328 1.87703 D66 -0.02986 0.00058 0.00000 0.06816 0.06910 0.03924 D67 -0.02502 0.00005 0.00000 0.07731 0.07766 0.05264 D68 -1.82919 0.00022 0.00000 0.08696 0.08781 -1.74137 D69 1.84672 -0.00052 0.00000 0.04236 0.04317 1.88989 D70 1.77541 0.00039 0.00000 0.02675 0.02695 1.80236 D71 1.78025 -0.00014 0.00000 0.03589 0.03551 1.81576 D72 -0.02392 0.00003 0.00000 0.04555 0.04567 0.02175 D73 -2.63119 -0.00070 0.00000 0.00095 0.00102 -2.63017 D74 -1.88196 0.00119 0.00000 0.05353 0.05375 -1.82821 D75 -1.87712 0.00066 0.00000 0.06268 0.06231 -1.81481 D76 2.60190 0.00083 0.00000 0.07233 0.07246 2.67436 D77 -0.00537 0.00010 0.00000 0.02773 0.02781 0.02244 D78 -1.93785 -0.00016 0.00000 -0.01012 -0.00982 -1.94767 D79 1.20917 -0.00021 0.00000 -0.00273 -0.00258 1.20659 D80 -2.33755 -0.00035 0.00000 -0.02773 -0.02718 -2.36473 D81 0.80946 -0.00040 0.00000 -0.02034 -0.01994 0.78953 D82 2.67500 0.00025 0.00000 0.01843 0.01868 2.69369 D83 -0.46116 0.00020 0.00000 0.02582 0.02592 -0.43524 D84 0.01203 0.00003 0.00000 -0.00185 -0.00203 0.01000 D85 -3.12414 -0.00002 0.00000 0.00554 0.00521 -3.11893 D86 1.95541 0.00000 0.00000 -0.06239 -0.06264 1.89277 D87 -1.19057 0.00020 0.00000 -0.06233 -0.06254 -1.25311 D88 2.36128 0.00010 0.00000 -0.06409 -0.06420 2.29708 D89 -0.78470 0.00029 0.00000 -0.06403 -0.06410 -0.84879 D90 -0.00294 -0.00019 0.00000 -0.04506 -0.04502 -0.04796 D91 3.13427 0.00001 0.00000 -0.04500 -0.04492 3.08935 D92 -2.64716 -0.00047 0.00000 -0.08668 -0.08676 -2.73392 D93 0.49004 -0.00027 0.00000 -0.08662 -0.08665 0.40339 D94 -0.01387 -0.00013 0.00000 -0.02642 -0.02615 -0.04002 D95 3.12344 -0.00010 0.00000 -0.03226 -0.03187 3.09157 D96 0.01049 0.00020 0.00000 0.04387 0.04364 0.05413 D97 -3.12764 0.00004 0.00000 0.04382 0.04355 -3.08409 Item Value Threshold Converged? Maximum Force 0.004609 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.237755 0.001800 NO RMS Displacement 0.040438 0.001200 NO Predicted change in Energy=-6.999031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129756 0.686410 -0.774202 2 1 0 2.746834 1.236815 -1.498697 3 6 0 2.130468 -0.708223 -0.761090 4 1 0 2.747957 -1.271378 -1.475388 5 6 0 1.179392 1.352996 0.000249 6 1 0 1.020685 2.436362 -0.126955 7 6 0 1.178872 -1.358464 0.023487 8 1 0 1.018138 -2.442483 -0.086000 9 6 0 0.747187 0.770919 1.300972 10 1 0 -0.267692 1.164290 1.581119 11 1 0 1.460594 1.139866 2.090396 12 6 0 0.740831 -0.752215 1.311259 13 1 0 1.444426 -1.117122 2.111559 14 1 0 -0.279338 -1.131839 1.590807 15 6 0 -0.477400 0.705904 -1.218160 16 1 0 -0.113828 1.361678 -2.014239 17 6 0 -0.475387 -0.703663 -1.239825 18 1 0 -0.094769 -1.337196 -2.042931 19 8 0 -2.251536 -0.021655 0.157240 20 6 0 -1.604760 1.125880 -0.342268 21 6 0 -1.620434 -1.150694 -0.402984 22 8 0 -2.069186 2.199315 0.006629 23 8 0 -2.105994 -2.233438 -0.117065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099374 0.000000 3 C 1.394696 2.169595 0.000000 4 H 2.169509 2.508301 1.099390 0.000000 5 C 1.395458 2.171915 2.394329 3.394885 0.000000 6 H 2.170553 2.510017 3.394432 4.306865 1.102293 7 C 2.392070 3.392789 1.394241 2.171690 2.711560 8 H 3.391060 4.303642 2.168105 2.508816 3.799882 9 C 2.494992 3.471857 2.890230 3.985252 1.489125 10 H 3.394652 4.310209 3.839717 4.936483 2.151467 11 H 2.976461 3.813843 3.463400 4.492908 2.119720 12 C 2.889274 3.984488 2.495528 3.473254 2.518530 13 H 3.471314 4.502358 2.981605 3.819579 3.260269 14 H 3.834453 4.930849 3.393823 4.311095 3.291226 15 C 2.644757 3.279672 3.001606 3.791930 2.155970 16 H 2.650915 2.909427 3.300264 3.925960 2.393879 17 C 2.989294 3.770302 2.649469 3.281423 2.916491 18 H 3.263919 3.872522 2.643936 2.899574 3.610429 19 O 4.534827 5.413832 4.529532 5.405757 3.699402 20 C 3.785011 4.503998 4.182257 5.096759 2.814320 21 C 4.192455 5.096451 3.793848 4.499717 3.777576 22 O 4.530971 5.136776 5.165295 6.119392 3.357016 23 O 5.186418 6.123847 4.548479 5.131417 4.865186 6 7 8 9 10 6 H 0.000000 7 C 3.801100 0.000000 8 H 4.879018 1.101327 0.000000 9 C 2.210764 2.520435 3.510422 0.000000 10 H 2.489096 3.298948 4.176298 1.123924 0.000000 11 H 2.605967 3.254709 4.214937 1.126170 1.801924 12 C 3.509102 1.489220 2.210484 1.523182 2.182415 13 H 4.221107 2.118681 2.601455 2.169768 2.901303 14 H 4.168072 2.152726 2.492572 2.181341 2.296179 15 C 2.535640 2.923446 3.664800 2.801761 2.844303 16 H 2.450287 3.636286 4.412607 3.475769 3.604058 17 C 3.651913 2.182039 2.566209 3.181938 3.389707 18 H 4.376636 2.427488 2.507948 4.041624 4.406935 19 O 4.102443 3.684107 4.075579 3.305849 2.714688 20 C 2.942224 3.748913 4.436044 2.891002 2.342786 21 C 4.463034 2.839218 2.954871 3.493092 3.335525 22 O 3.101828 4.817464 5.575522 3.412858 2.606852 23 O 5.619898 3.402306 3.131273 4.379228 4.219922 11 12 13 14 15 11 H 0.000000 12 C 2.169121 0.000000 13 H 2.257145 1.126359 0.000000 14 H 2.904754 1.123835 1.800767 0.000000 15 C 3.858844 3.163567 4.254864 3.362562 0.000000 16 H 4.401821 4.032111 5.059132 4.386499 1.093602 17 C 4.270479 2.826583 3.884380 2.869538 1.409735 18 H 5.063534 3.505855 4.435915 3.644213 2.236271 19 O 4.343515 3.289336 4.321984 2.679027 2.359793 20 C 3.913367 3.429750 4.511082 3.254354 1.488122 21 C 4.577809 2.944993 3.964520 2.402935 2.327659 22 O 4.233659 4.278994 5.270196 4.099972 2.502832 23 O 5.382622 3.512627 4.338020 2.732585 3.536165 16 17 18 19 20 16 H 0.000000 17 C 2.235190 0.000000 18 H 2.699094 1.091427 0.000000 19 O 3.346449 2.360430 3.350081 0.000000 20 C 2.252545 2.329875 3.352472 1.408781 0.000000 21 C 3.343354 1.487035 2.247635 1.409564 2.277438 22 O 2.934104 3.538520 4.539375 2.233527 1.220526 23 O 4.526903 2.501936 2.925276 2.233475 3.403964 21 22 23 21 C 0.000000 22 O 3.404662 0.000000 23 O 1.220595 4.434632 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 2.334081 0.628154 -0.670757 2 1 0 2.959664 1.144680 -1.412695 3 6 0 2.307977 -0.765221 -0.615997 4 1 0 2.912559 -1.361256 -1.314482 5 6 0 1.398842 1.335781 0.085480 6 1 0 1.260677 2.417737 -0.073684 7 6 0 1.346182 -1.373263 0.189698 8 1 0 1.164309 -2.456756 0.112984 9 6 0 0.959060 0.801215 1.403936 10 1 0 -0.047290 1.222306 1.674391 11 1 0 1.681588 1.179684 2.180451 12 6 0 0.923407 -0.720528 1.459726 13 1 0 1.622027 -1.074935 2.269053 14 1 0 -0.103115 -1.071859 1.752682 15 6 0 -0.273417 0.684782 -1.109490 16 1 0 0.100540 1.309375 -1.925581 17 6 0 -0.298603 -0.724580 -1.089047 18 1 0 0.067556 -1.389018 -1.873689 19 8 0 -2.057475 0.032986 0.290841 20 6 0 -1.390089 1.152401 -0.244110 21 6 0 -1.449758 -1.124243 -0.236766 22 8 0 -1.832810 2.244538 0.073567 23 8 0 -1.955293 -2.188393 0.082409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248648 0.8828125 0.6757038 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9634739903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500918125301E-01 A.U. after 19 cycles Convg = 0.4719D-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 -0.000764791 0.002793079 0.000306293 2 1 0.000346032 0.000049608 0.000013800 3 6 -0.001296173 -0.002073418 -0.000033384 4 1 0.000333157 -0.000072837 0.000054756 5 6 0.000870315 -0.000488344 -0.000506942 6 1 0.000435390 0.000209839 0.001074693 7 6 0.000026431 0.000684508 -0.000634984 8 1 -0.000218500 -0.000536343 0.000715175 9 6 0.001152775 -0.000459791 0.000686731 10 1 0.000516222 -0.000170157 0.001374984 11 1 -0.000134938 0.000157516 -0.000043998 12 6 0.000527944 -0.000053547 0.000369229 13 1 -0.000078513 -0.000047739 -0.000098377 14 1 -0.000028460 0.000112120 0.000323239 15 6 0.001683590 -0.000152291 -0.001630719 16 1 -0.001191735 -0.000419875 -0.000213081 17 6 -0.000189007 0.000930819 -0.000277940 18 1 -0.000076579 -0.000062932 -0.000696077 19 8 -0.001144473 0.000081292 -0.000820477 20 6 -0.001561744 0.000692689 -0.001712869 21 6 0.000560667 -0.001589663 0.001237970 22 8 0.000037956 0.000406123 0.000314668 23 8 0.000194437 0.000009345 0.000197308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793079 RMS 0.000808028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001526073 RMS 0.000486889 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.04631 -0.00137 0.00184 0.00301 0.00554 Eigenvalues --- 0.00751 0.00894 0.01122 0.01320 0.01511 Eigenvalues --- 0.01562 0.01712 0.02011 0.02126 0.02451 Eigenvalues --- 0.02513 0.02729 0.03046 0.03254 0.03327 Eigenvalues --- 0.03477 0.03764 0.04850 0.04919 0.05004 Eigenvalues --- 0.05441 0.06199 0.06359 0.06702 0.06858 Eigenvalues --- 0.07304 0.09556 0.09811 0.09932 0.10271 Eigenvalues --- 0.11647 0.14509 0.15864 0.16080 0.20059 Eigenvalues --- 0.23928 0.24564 0.25654 0.26084 0.28149 Eigenvalues --- 0.28291 0.30313 0.30744 0.31862 0.32200 Eigenvalues --- 0.32290 0.33268 0.36023 0.36640 0.37013 Eigenvalues --- 0.38100 0.38505 0.41117 0.43469 0.56655 Eigenvalues --- 0.68068 1.18791 1.19559 Eigenvectors required to have negative eigenvalues: R13 R8 R10 R15 R14 1 0.44128 0.43298 0.24264 0.23601 0.21607 R9 D76 D73 D92 D82 1 0.20849 0.14647 -0.13984 -0.13279 0.12631 RFO step: Lambda0=1.644221350D-05 Lambda=-1.37421873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07895622 RMS(Int)= 0.00381206 Iteration 2 RMS(Cart)= 0.00362768 RMS(Int)= 0.00142081 Iteration 3 RMS(Cart)= 0.00000981 RMS(Int)= 0.00142079 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07752 0.00021 0.00000 0.00039 0.00039 2.07791 R2 2.63559 0.00153 0.00000 0.00574 0.00429 2.63988 R3 2.63703 -0.00121 0.00000 0.00094 0.00023 2.63727 R4 2.07755 0.00019 0.00000 0.00048 0.00048 2.07802 R5 2.63473 -0.00084 0.00000 -0.00418 -0.00484 2.62989 R6 2.08303 -0.00019 0.00000 -0.00020 0.00159 2.08463 R7 2.81404 0.00141 0.00000 0.00231 0.00339 2.81743 R8 4.07419 0.00149 0.00000 0.06488 0.06293 4.13712 R9 4.52377 0.00076 0.00000 0.05358 0.05434 4.57811 R10 4.79167 0.00092 0.00000 0.06859 0.06834 4.86001 R11 2.08121 0.00016 0.00000 0.00366 0.00595 2.08716 R12 2.81422 0.00031 0.00000 0.00366 0.00416 2.81837 R13 4.12346 0.00066 0.00000 -0.06143 -0.06380 4.05966 R14 4.58729 0.00008 0.00000 -0.03031 -0.03096 4.55633 R15 4.84943 0.00033 0.00000 -0.03193 -0.03173 4.81770 R16 2.12391 -0.00018 0.00000 -0.00109 -0.00109 2.12282 R17 2.12815 -0.00006 0.00000 0.00055 0.00055 2.12870 R18 2.87840 -0.00021 0.00000 -0.00332 -0.00137 2.87703 R19 2.12851 -0.00010 0.00000 -0.00126 -0.00126 2.12725 R20 2.12374 0.00007 0.00000 0.00082 0.00082 2.12456 R21 2.06661 -0.00103 0.00000 0.00450 0.00626 2.07287 R22 2.66401 0.00072 0.00000 -0.01144 -0.01183 2.65218 R23 2.81214 0.00072 0.00000 0.00575 0.00562 2.81776 R24 2.06250 0.00006 0.00000 -0.00116 0.00071 2.06321 R25 2.81009 0.00069 0.00000 0.00152 0.00170 2.81179 R26 2.66221 0.00061 0.00000 0.00389 0.00371 2.66592 R27 2.66369 0.00056 0.00000 0.00047 0.00049 2.66418 R28 2.30646 0.00043 0.00000 -0.00008 -0.00008 2.30638 R29 2.30659 -0.00004 0.00000 -0.00072 -0.00072 2.30588 A1 2.10196 0.00003 0.00000 -0.00221 -0.00232 2.09965 A2 2.10465 0.00024 0.00000 0.00259 0.00272 2.10737 A3 2.06325 -0.00024 0.00000 0.00245 0.00210 2.06535 A4 2.10180 -0.00003 0.00000 0.00050 0.00048 2.10228 A5 2.06156 0.00001 0.00000 -0.00712 -0.00761 2.05395 A6 2.10606 0.00006 0.00000 0.00678 0.00706 2.11312 A7 2.09843 0.00035 0.00000 0.01038 0.00868 2.10711 A8 2.08945 -0.00005 0.00000 -0.00857 -0.00805 2.08140 A9 1.63719 -0.00060 0.00000 -0.00958 -0.00996 1.62723 A10 1.47326 -0.00043 0.00000 0.03968 0.03971 1.51297 A11 2.02994 -0.00046 0.00000 -0.00475 -0.00331 2.02663 A12 1.39138 0.00013 0.00000 -0.02695 -0.02593 1.36545 A13 1.72468 0.00126 0.00000 0.01215 0.01151 1.73618 A14 2.18912 0.00092 0.00000 -0.00312 -0.00599 2.18313 A15 2.09753 0.00065 0.00000 0.01000 0.00860 2.10613 A16 2.09152 -0.00007 0.00000 0.00400 0.00512 2.09664 A17 1.62250 -0.00064 0.00000 -0.03151 -0.03238 1.59012 A18 1.44546 -0.00070 0.00000 -0.07889 -0.07860 1.36686 A19 2.03055 -0.00073 0.00000 -0.02388 -0.02349 2.00706 A20 1.41762 0.00010 0.00000 0.05440 0.05532 1.47294 A21 1.72691 0.00129 0.00000 0.04738 0.04688 1.77379 A22 2.18733 0.00131 0.00000 0.05929 0.05602 2.24336 A23 1.92090 0.00088 0.00000 0.01518 0.01558 1.93648 A24 1.87588 -0.00012 0.00000 -0.00369 -0.00307 1.87281 A25 1.98011 -0.00027 0.00000 -0.00527 -0.00692 1.97320 A26 1.85733 -0.00041 0.00000 -0.00870 -0.00897 1.84836 A27 1.92254 -0.00062 0.00000 -0.00359 -0.00369 1.91885 A28 1.90235 0.00054 0.00000 0.00570 0.00686 1.90921 A29 1.98233 0.00010 0.00000 0.00279 0.00088 1.98320 A30 1.87421 -0.00033 0.00000 -0.00374 -0.00337 1.87085 A31 1.92260 0.00042 0.00000 -0.00201 -0.00123 1.92137 A32 1.90303 0.00028 0.00000 0.00392 0.00542 1.90845 A33 1.92117 -0.00043 0.00000 -0.00316 -0.00346 1.91771 A34 1.85550 -0.00005 0.00000 0.00229 0.00197 1.85747 A35 1.88356 -0.00040 0.00000 -0.01583 -0.01927 1.86429 A36 1.73639 0.00098 0.00000 0.05715 0.05916 1.79555 A37 1.27408 0.00010 0.00000 -0.03358 -0.03196 1.24212 A38 2.32972 -0.00051 0.00000 -0.02419 -0.02948 2.30025 A39 1.57248 0.00058 0.00000 0.08644 0.08842 1.66090 A40 2.19927 0.00060 0.00000 0.00976 0.01143 2.21070 A41 2.10724 -0.00072 0.00000 -0.02319 -0.02495 2.08229 A42 1.86744 -0.00013 0.00000 -0.00406 -0.00404 1.86340 A43 1.86736 0.00005 0.00000 0.01430 0.01107 1.87843 A44 1.73934 0.00025 0.00000 -0.04066 -0.03911 1.70023 A45 2.30692 0.00006 0.00000 0.01582 0.00843 2.31535 A46 1.30215 0.00000 0.00000 0.05467 0.05532 1.35747 A47 1.56222 -0.00022 0.00000 -0.08789 -0.08546 1.47676 A48 2.20458 0.00010 0.00000 -0.00281 0.00022 2.20480 A49 1.86590 0.00020 0.00000 0.00888 0.00852 1.87441 A50 2.10381 -0.00031 0.00000 -0.00225 -0.00443 2.09937 A51 1.88176 0.00024 0.00000 0.00088 0.00071 1.88247 A52 1.90352 -0.00006 0.00000 0.00005 -0.00025 1.90327 A53 2.35283 -0.00003 0.00000 0.00078 0.00092 2.35375 A54 2.02678 0.00009 0.00000 -0.00083 -0.00066 2.02611 A55 1.90459 -0.00022 0.00000 -0.00557 -0.00552 1.89907 A56 2.35295 0.00009 0.00000 0.00164 0.00157 2.35452 A57 2.02563 0.00013 0.00000 0.00390 0.00388 2.02951 D1 -0.00031 0.00006 0.00000 0.01379 0.01376 0.01344 D2 -2.96555 -0.00020 0.00000 0.01211 0.01344 -2.95211 D3 2.96764 0.00027 0.00000 0.03235 0.03101 2.99865 D4 0.00240 0.00001 0.00000 0.03067 0.03070 0.03310 D5 0.02780 0.00011 0.00000 0.01372 0.01392 0.04172 D6 -2.71941 0.00070 0.00000 0.02328 0.02237 -2.69704 D7 1.77646 -0.00040 0.00000 0.01650 0.01640 1.79287 D8 1.33086 -0.00010 0.00000 0.00407 0.00617 1.33703 D9 -2.93987 -0.00008 0.00000 -0.00437 -0.00289 -2.94277 D10 0.59610 0.00051 0.00000 0.00519 0.00555 0.60166 D11 -1.19121 -0.00059 0.00000 -0.00160 -0.00041 -1.19162 D12 -1.63681 -0.00029 0.00000 -0.01402 -0.01065 -1.64746 D13 2.93559 0.00010 0.00000 0.01858 0.01671 2.95230 D14 -0.59507 -0.00049 0.00000 -0.01562 -0.01629 -0.61136 D15 1.18644 0.00062 0.00000 0.02150 0.01985 1.20629 D16 1.61868 0.00061 0.00000 0.00661 0.00380 1.62248 D17 -0.02920 -0.00015 0.00000 0.01756 0.01710 -0.01210 D18 2.72333 -0.00074 0.00000 -0.01664 -0.01590 2.70743 D19 -1.77835 0.00036 0.00000 0.02048 0.02024 -1.75810 D20 -1.34611 0.00036 0.00000 0.00559 0.00419 -1.34192 D21 -2.73863 -0.00032 0.00000 -0.05913 -0.05846 -2.79709 D22 1.52877 -0.00023 0.00000 -0.05470 -0.05423 1.47454 D23 -0.57560 -0.00065 0.00000 -0.05603 -0.05644 -0.63204 D24 0.78233 0.00007 0.00000 -0.05332 -0.05310 0.72923 D25 -1.23344 0.00016 0.00000 -0.04889 -0.04888 -1.28232 D26 2.94537 -0.00026 0.00000 -0.05023 -0.05109 2.89428 D27 -1.00123 -0.00028 0.00000 -0.06525 -0.06535 -1.06657 D28 -3.01700 -0.00019 0.00000 -0.06082 -0.06112 -3.07812 D29 1.16181 -0.00061 0.00000 -0.06215 -0.06333 1.09848 D30 -0.89607 -0.00027 0.00000 -0.01136 -0.01240 -0.90847 D31 -2.91184 -0.00019 0.00000 -0.00692 -0.00818 -2.92002 D32 1.26697 -0.00061 0.00000 -0.00826 -0.01039 1.25658 D33 1.00676 0.00055 0.00000 -0.10273 -0.10155 0.90521 D34 2.95175 0.00070 0.00000 -0.08843 -0.08789 2.86386 D35 -1.10278 0.00052 0.00000 -0.09390 -0.09299 -1.19577 D36 0.84221 0.00067 0.00000 -0.07959 -0.07932 0.76289 D37 0.56373 0.00031 0.00000 -0.03543 -0.03533 0.52840 D38 -1.54172 0.00014 0.00000 -0.03950 -0.04035 -1.58206 D39 2.72791 0.00015 0.00000 -0.03910 -0.04018 2.68772 D40 -2.95247 0.00004 0.00000 -0.06130 -0.06000 -3.01246 D41 1.22527 -0.00014 0.00000 -0.06537 -0.06502 1.16026 D42 -0.78829 -0.00012 0.00000 -0.06496 -0.06485 -0.85314 D43 -1.15823 0.00031 0.00000 -0.02789 -0.02692 -1.18515 D44 3.01951 0.00013 0.00000 -0.03196 -0.03194 2.98757 D45 1.00595 0.00015 0.00000 -0.03155 -0.03177 0.97417 D46 -1.23895 0.00039 0.00000 0.02989 0.03298 -1.20597 D47 2.93878 0.00021 0.00000 0.02582 0.02796 2.96675 D48 0.92522 0.00023 0.00000 0.02623 0.02813 0.95335 D49 -1.05411 -0.00029 0.00000 -0.12272 -0.12398 -1.17810 D50 -2.99369 -0.00062 0.00000 -0.12069 -0.12101 -3.11470 D51 1.05472 -0.00030 0.00000 -0.11807 -0.11921 0.93550 D52 -0.88486 -0.00063 0.00000 -0.11604 -0.11624 -1.00110 D53 0.00864 0.00015 0.00000 0.06846 0.06871 0.07735 D54 2.09778 -0.00001 0.00000 0.06826 0.06880 2.16659 D55 -2.15631 -0.00015 0.00000 0.07149 0.07234 -2.08396 D56 2.17079 0.00063 0.00000 0.08177 0.08125 2.25203 D57 -2.02326 0.00047 0.00000 0.08157 0.08134 -1.94192 D58 0.00584 0.00034 0.00000 0.08481 0.08488 0.09072 D59 -2.08071 0.00010 0.00000 0.07255 0.07230 -2.00841 D60 0.00843 -0.00006 0.00000 0.07235 0.07239 0.08082 D61 2.03753 -0.00019 0.00000 0.07559 0.07593 2.11346 D62 0.02638 -0.00002 0.00000 0.12576 0.12599 0.15237 D63 0.03977 0.00044 0.00000 0.20007 0.20095 0.24073 D64 -1.75424 0.00027 0.00000 0.09746 0.09823 -1.65601 D65 1.87703 0.00036 0.00000 0.08956 0.09002 1.96705 D66 0.03924 -0.00049 0.00000 0.18060 0.17883 0.21807 D67 0.05264 -0.00002 0.00000 0.25491 0.25378 0.30642 D68 -1.74137 -0.00020 0.00000 0.15230 0.15106 -1.59031 D69 1.88989 -0.00011 0.00000 0.14440 0.14285 2.03274 D70 1.80236 -0.00014 0.00000 0.11329 0.11252 1.91488 D71 1.81576 0.00033 0.00000 0.18760 0.18748 2.00324 D72 0.02175 0.00015 0.00000 0.08499 0.08476 0.10650 D73 -2.63017 0.00025 0.00000 0.07709 0.07655 -2.55363 D74 -1.82821 -0.00091 0.00000 0.06949 0.06903 -1.75918 D75 -1.81481 -0.00045 0.00000 0.14381 0.14398 -1.67083 D76 2.67436 -0.00062 0.00000 0.04120 0.04126 2.71562 D77 0.02244 -0.00053 0.00000 0.03329 0.03305 0.05549 D78 -1.94767 0.00030 0.00000 -0.04379 -0.04184 -1.98951 D79 1.20659 0.00002 0.00000 -0.04407 -0.04273 1.16386 D80 -2.36473 0.00057 0.00000 -0.04999 -0.04890 -2.41363 D81 0.78953 0.00028 0.00000 -0.05028 -0.04979 0.73974 D82 2.69369 -0.00007 0.00000 -0.06979 -0.06818 2.62550 D83 -0.43524 -0.00035 0.00000 -0.07008 -0.06907 -0.50431 D84 0.01000 0.00022 0.00000 -0.03952 -0.04020 -0.03020 D85 -3.11893 -0.00006 0.00000 -0.03980 -0.04108 3.12317 D86 1.89277 0.00090 0.00000 -0.01447 -0.01643 1.87634 D87 -1.25311 0.00027 0.00000 -0.02578 -0.02697 -1.28008 D88 2.29708 0.00071 0.00000 -0.03371 -0.03698 2.26010 D89 -0.84879 0.00008 0.00000 -0.04501 -0.04753 -0.89632 D90 -0.04796 0.00068 0.00000 -0.01675 -0.01559 -0.06356 D91 3.08935 0.00005 0.00000 -0.02806 -0.02614 3.06321 D92 -2.73392 0.00064 0.00000 -0.02365 -0.02447 -2.75839 D93 0.40339 0.00001 0.00000 -0.03496 -0.03502 0.36838 D94 -0.04002 0.00020 0.00000 0.02888 0.03038 -0.00964 D95 3.09157 0.00042 0.00000 0.02911 0.03110 3.12266 D96 0.05413 -0.00053 0.00000 -0.00831 -0.01005 0.04408 D97 -3.08409 -0.00004 0.00000 0.00062 -0.00172 -3.08580 Item Value Threshold Converged? Maximum Force 0.001526 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.354832 0.001800 NO RMS Displacement 0.079989 0.001200 NO Predicted change in Energy=-8.100839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127831 0.652640 -0.796444 2 1 0 2.751470 1.163906 -1.543944 3 6 0 2.087533 -0.742894 -0.747760 4 1 0 2.687918 -1.342519 -1.447191 5 6 0 1.223431 1.369214 -0.011439 6 1 0 1.090080 2.454934 -0.154058 7 6 0 1.115998 -1.334059 0.054370 8 1 0 0.920739 -2.419539 -0.004583 9 6 0 0.826360 0.828498 1.320025 10 1 0 -0.135825 1.290358 1.670449 11 1 0 1.611425 1.151452 2.060489 12 6 0 0.709985 -0.689418 1.336526 13 1 0 1.375316 -1.105679 2.143522 14 1 0 -0.339989 -0.989404 1.604003 15 6 0 -0.503441 0.723692 -1.192170 16 1 0 -0.203569 1.438853 -1.967960 17 6 0 -0.439750 -0.676010 -1.272929 18 1 0 0.003822 -1.257561 -2.083535 19 8 0 -2.281908 -0.146926 0.098474 20 6 0 -1.654944 1.051277 -0.303300 21 6 0 -1.591458 -1.218894 -0.502997 22 8 0 -2.149855 2.083815 0.119200 23 8 0 -2.046355 -2.333671 -0.304835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099580 0.000000 3 C 1.396964 2.170394 0.000000 4 H 2.172056 2.509097 1.099643 0.000000 5 C 1.395582 2.173850 2.397883 3.399941 0.000000 6 H 2.176661 2.521657 3.401985 4.318093 1.103137 7 C 2.386349 3.386622 1.391679 2.173865 2.706208 8 H 3.394466 4.308398 2.173674 2.522699 3.800832 9 C 2.490821 3.467112 2.887138 3.979471 1.490919 10 H 3.408281 4.322590 3.863311 4.962382 2.163919 11 H 2.945769 3.780449 3.420744 4.436502 2.119162 12 C 2.891533 3.987428 2.498949 3.476757 2.513683 13 H 3.507330 4.543371 2.999730 3.830435 3.285122 14 H 3.814261 4.909525 3.388867 4.313083 3.258376 15 C 2.661811 3.303329 3.010236 3.810385 2.189272 16 H 2.725070 2.997940 3.390878 4.045729 2.422633 17 C 2.929986 3.693593 2.582138 3.202641 2.922408 18 H 3.133191 3.701923 2.528048 2.759804 3.561036 19 O 4.570118 5.454422 4.490357 5.340196 3.820755 20 C 3.835556 4.579123 4.174054 5.089125 2.910551 21 C 4.173950 5.061851 3.717722 4.384044 3.855325 22 O 4.602745 5.256926 5.166949 6.131671 3.450621 23 O 5.155925 6.065276 4.451493 4.969980 4.948631 6 7 8 9 10 6 H 0.000000 7 C 3.794811 0.000000 8 H 4.879704 1.104476 0.000000 9 C 2.210829 2.522385 3.509022 0.000000 10 H 2.487550 3.326610 4.205400 1.123348 0.000000 11 H 2.622039 3.232295 4.182529 1.126460 1.795636 12 C 3.500466 1.491419 2.199161 1.522460 2.178626 13 H 4.247140 2.117536 2.558755 2.172680 2.871992 14 H 4.123026 2.154077 2.494447 2.178481 2.289850 15 C 2.571805 2.900136 3.649459 2.844377 2.941231 16 H 2.448712 3.676972 4.472818 3.499162 3.642068 17 C 3.659926 2.148280 2.549417 3.254227 3.552808 18 H 4.322668 2.411105 2.552051 4.075835 4.539139 19 O 4.266585 3.599584 3.928402 3.479220 3.023667 20 C 3.086694 3.673674 4.332429 2.973497 2.502112 21 C 4.561734 2.766630 2.828621 3.655280 3.624787 22 O 3.272549 4.727776 5.451978 3.446108 2.663131 23 O 5.726316 3.335975 2.983482 4.570774 4.548127 11 12 13 14 15 11 H 0.000000 12 C 2.173826 0.000000 13 H 2.270965 1.125692 0.000000 14 H 2.932518 1.124269 1.801908 0.000000 15 C 3.903259 3.140635 4.243014 3.283291 0.000000 16 H 4.427777 4.035312 5.086433 4.321338 1.096917 17 C 4.319562 2.851548 3.892457 2.895670 1.403476 18 H 5.055756 3.538116 4.446580 3.713226 2.230966 19 O 4.548993 3.283062 4.298456 2.597583 2.363617 20 C 4.033200 3.363322 4.452176 3.087279 1.491094 21 C 4.737981 2.993464 3.977264 2.461359 2.330747 22 O 4.334182 4.165500 5.166971 3.863280 2.506054 23 O 5.578548 3.604864 4.382950 2.891781 3.537714 16 17 18 19 20 16 H 0.000000 17 C 2.238636 0.000000 18 H 2.706846 1.091806 0.000000 19 O 3.332317 2.356740 3.349513 0.000000 20 C 2.242275 2.323876 3.354322 1.410744 0.000000 21 C 3.337060 1.487935 2.245999 1.409824 2.279821 22 O 2.925790 3.532579 4.544795 2.234742 1.220483 23 O 4.515948 2.503244 2.919762 2.236068 3.407504 21 22 23 21 C 0.000000 22 O 3.406879 0.000000 23 O 1.220217 4.438998 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 2.356518 0.402287 -0.772516 2 1 0 2.999966 0.771417 -1.584178 3 6 0 2.199685 -0.970443 -0.566295 4 1 0 2.727337 -1.693789 -1.204705 5 6 0 1.538354 1.277391 -0.056661 6 1 0 1.493385 2.348150 -0.318128 7 6 0 1.204499 -1.382297 0.315040 8 1 0 0.916532 -2.446450 0.382272 9 6 0 1.134459 0.923920 1.334297 10 1 0 0.225003 1.503833 1.648149 11 1 0 1.964487 1.257074 2.019115 12 6 0 0.890594 -0.566896 1.523724 13 1 0 1.540694 -0.947792 2.360067 14 1 0 -0.173078 -0.742753 1.842557 15 6 0 -0.269368 0.658331 -1.125218 16 1 0 0.068056 1.254429 -1.981979 17 6 0 -0.326610 -0.741906 -1.049040 18 1 0 0.043266 -1.445979 -1.797046 19 8 0 -2.078217 0.094196 0.287758 20 6 0 -1.363648 1.181357 -0.257832 21 6 0 -1.498070 -1.093809 -0.201812 22 8 0 -1.757389 2.293482 0.054774 23 8 0 -2.039909 -2.135896 0.128937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200546 0.8754433 0.6726825 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1676894966 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.493431133063E-01 A.U. after 16 cycles Convg = 0.4652D-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 0.000118469 0.003170891 0.000941590 2 1 -0.000259534 0.000036023 -0.000042659 3 6 0.002763665 0.002760555 -0.000832732 4 1 -0.000231844 -0.000030555 0.000058739 5 6 -0.000423301 -0.001018903 -0.000094481 6 1 0.000529770 -0.001142679 0.000208154 7 6 -0.000451013 -0.004757436 0.004427571 8 1 0.000314156 0.000733129 -0.000771020 9 6 -0.000061845 -0.000456363 -0.001141148 10 1 -0.000620736 0.000313581 -0.001600484 11 1 0.000294871 -0.000309152 -0.000317421 12 6 -0.000242257 0.000388621 -0.000870677 13 1 -0.000013742 0.000307780 0.000190720 14 1 -0.000008397 -0.000062487 -0.000264573 15 6 -0.000364896 0.008194237 -0.000057891 16 1 0.001000429 -0.002299915 0.002373662 17 6 -0.001904886 -0.006669293 -0.001399788 18 1 -0.001248849 -0.000119707 -0.002166437 19 8 -0.000010752 0.000187524 -0.000334240 20 6 0.000667261 -0.000082863 -0.000417123 21 6 -0.000594416 0.001372633 0.001408370 22 8 0.000252963 -0.000474347 0.000107062 23 8 0.000494884 -0.000041273 0.000594805 ------------------------------------------------------------------- Cartesian Forces: Max 0.008194237 RMS 0.001789724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004517130 RMS 0.000767920 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.04630 0.00000 0.00214 0.00407 0.00550 Eigenvalues --- 0.00743 0.00898 0.01117 0.01319 0.01512 Eigenvalues --- 0.01575 0.01715 0.02020 0.02127 0.02451 Eigenvalues --- 0.02525 0.02739 0.03047 0.03255 0.03333 Eigenvalues --- 0.03493 0.03773 0.04871 0.04934 0.04996 Eigenvalues --- 0.05605 0.06226 0.06362 0.06705 0.06895 Eigenvalues --- 0.07327 0.09603 0.09879 0.09951 0.10303 Eigenvalues --- 0.11639 0.14511 0.15849 0.16091 0.20091 Eigenvalues --- 0.23896 0.24562 0.25597 0.26060 0.28142 Eigenvalues --- 0.28341 0.30341 0.30765 0.31875 0.32201 Eigenvalues --- 0.32290 0.33277 0.36018 0.36636 0.37006 Eigenvalues --- 0.38105 0.38497 0.41130 0.43482 0.56657 Eigenvalues --- 0.68030 1.18793 1.19559 Eigenvectors required to have negative eigenvalues: R13 R8 R10 R15 R14 1 0.44142 0.43176 0.24360 0.23682 0.21310 R9 D76 D73 D92 D82 1 0.20993 0.14688 -0.13983 -0.13250 0.12452 RFO step: Lambda0=2.177761825D-07 Lambda=-1.58117104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04094857 RMS(Int)= 0.00098279 Iteration 2 RMS(Cart)= 0.00089155 RMS(Int)= 0.00043559 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00043559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07791 -0.00010 0.00000 -0.00022 -0.00022 2.07768 R2 2.63988 0.00136 0.00000 -0.00046 -0.00111 2.63877 R3 2.63727 -0.00175 0.00000 -0.00212 -0.00242 2.63485 R4 2.07802 -0.00015 0.00000 -0.00020 -0.00020 2.07782 R5 2.62989 0.00416 0.00000 0.00824 0.00793 2.63782 R6 2.08463 -0.00071 0.00000 -0.00148 -0.00099 2.08364 R7 2.81743 -0.00223 0.00000 -0.00222 -0.00185 2.81557 R8 4.13712 -0.00036 0.00000 -0.05756 -0.05803 4.07909 R9 4.57811 -0.00105 0.00000 -0.04485 -0.04465 4.53347 R10 4.86001 -0.00074 0.00000 -0.04607 -0.04618 4.81382 R11 2.08716 -0.00046 0.00000 -0.00640 -0.00577 2.08138 R12 2.81837 -0.00076 0.00000 -0.00533 -0.00514 2.81324 R13 4.05966 0.00058 0.00000 0.06647 0.06601 4.12567 R14 4.55633 0.00181 0.00000 0.08610 0.08578 4.64211 R15 4.81770 0.00001 0.00000 0.04812 0.04813 4.86583 R16 2.12282 0.00016 0.00000 0.00025 0.00025 2.12307 R17 2.12870 -0.00009 0.00000 0.00007 0.00007 2.12877 R18 2.87703 -0.00008 0.00000 -0.00240 -0.00172 2.87531 R19 2.12725 0.00001 0.00000 0.00048 0.00048 2.12773 R20 2.12456 -0.00004 0.00000 0.00023 0.00023 2.12480 R21 2.07287 -0.00182 0.00000 -0.00830 -0.00772 2.06515 R22 2.65218 0.00452 0.00000 0.02049 0.02040 2.67259 R23 2.81776 -0.00107 0.00000 -0.00469 -0.00472 2.81304 R24 2.06321 0.00059 0.00000 -0.00199 -0.00138 2.06183 R25 2.81179 0.00037 0.00000 -0.00074 -0.00075 2.81104 R26 2.66592 0.00009 0.00000 -0.00373 -0.00369 2.66223 R27 2.66418 0.00012 0.00000 0.00038 0.00043 2.66461 R28 2.30638 -0.00047 0.00000 0.00021 0.00021 2.30659 R29 2.30588 -0.00005 0.00000 0.00053 0.00053 2.30641 A1 2.09965 0.00020 0.00000 0.00211 0.00203 2.10168 A2 2.10737 -0.00003 0.00000 0.00141 0.00142 2.10878 A3 2.06535 -0.00017 0.00000 -0.00367 -0.00366 2.06169 A4 2.10228 0.00010 0.00000 -0.00076 -0.00080 2.10148 A5 2.05395 0.00015 0.00000 0.00769 0.00763 2.06158 A6 2.11312 -0.00026 0.00000 -0.00703 -0.00700 2.10612 A7 2.10711 -0.00089 0.00000 -0.00364 -0.00439 2.10272 A8 2.08140 0.00035 0.00000 -0.00032 -0.00009 2.08131 A9 1.62723 0.00139 0.00000 0.00875 0.00871 1.63595 A10 1.51297 0.00074 0.00000 -0.02106 -0.02095 1.49202 A11 2.02663 0.00049 0.00000 -0.00256 -0.00212 2.02451 A12 1.36545 0.00043 0.00000 0.02200 0.02225 1.38771 A13 1.73618 -0.00133 0.00000 0.00395 0.00376 1.73995 A14 2.18313 -0.00149 0.00000 0.01633 0.01533 2.19846 A15 2.10613 0.00046 0.00000 0.00123 0.00050 2.10664 A16 2.09664 -0.00141 0.00000 -0.00461 -0.00422 2.09242 A17 1.59012 0.00057 0.00000 0.01278 0.01276 1.60288 A18 1.36686 0.00118 0.00000 0.04071 0.04049 1.40735 A19 2.00706 0.00111 0.00000 0.01126 0.01150 2.01857 A20 1.47294 -0.00050 0.00000 -0.02184 -0.02165 1.45129 A21 1.77379 -0.00089 0.00000 -0.02861 -0.02890 1.74490 A22 2.24336 -0.00095 0.00000 -0.03981 -0.04055 2.20280 A23 1.93648 -0.00128 0.00000 -0.00808 -0.00804 1.92844 A24 1.87281 -0.00044 0.00000 -0.00205 -0.00190 1.87091 A25 1.97320 0.00140 0.00000 0.00660 0.00629 1.97948 A26 1.84836 0.00074 0.00000 0.00596 0.00590 1.85427 A27 1.91885 0.00017 0.00000 0.00401 0.00398 1.92282 A28 1.90921 -0.00065 0.00000 -0.00670 -0.00643 1.90278 A29 1.98320 0.00004 0.00000 0.00025 -0.00018 1.98303 A30 1.87085 0.00060 0.00000 0.00412 0.00418 1.87503 A31 1.92137 -0.00055 0.00000 -0.00033 -0.00013 1.92124 A32 1.90845 -0.00059 0.00000 -0.00255 -0.00218 1.90627 A33 1.91771 0.00046 0.00000 0.00045 0.00034 1.91806 A34 1.85747 0.00005 0.00000 -0.00206 -0.00213 1.85534 A35 1.86429 0.00014 0.00000 0.01958 0.01885 1.88314 A36 1.79555 -0.00026 0.00000 -0.02563 -0.02499 1.77056 A37 1.24212 0.00030 0.00000 0.02254 0.02299 1.26511 A38 2.30025 0.00005 0.00000 0.02638 0.02524 2.32549 A39 1.66090 -0.00006 0.00000 -0.04356 -0.04286 1.61804 A40 2.21070 -0.00072 0.00000 -0.01975 -0.01897 2.19173 A41 2.08229 0.00103 0.00000 0.01622 0.01574 2.09804 A42 1.86340 -0.00023 0.00000 0.00282 0.00271 1.86611 A43 1.87843 -0.00070 0.00000 -0.01555 -0.01634 1.86209 A44 1.70023 -0.00021 0.00000 0.01012 0.01062 1.71086 A45 2.31535 -0.00073 0.00000 -0.01615 -0.01785 2.29750 A46 1.35747 0.00018 0.00000 -0.00527 -0.00520 1.35227 A47 1.47676 0.00056 0.00000 0.03831 0.03904 1.51580 A48 2.20480 0.00019 0.00000 -0.00491 -0.00378 2.20102 A49 1.87441 -0.00082 0.00000 -0.00854 -0.00887 1.86554 A50 2.09937 0.00082 0.00000 0.00926 0.00854 2.10791 A51 1.88247 0.00081 0.00000 0.00175 0.00163 1.88410 A52 1.90327 0.00028 0.00000 0.00101 0.00084 1.90412 A53 2.35375 0.00001 0.00000 -0.00080 -0.00072 2.35303 A54 2.02611 -0.00029 0.00000 -0.00016 -0.00008 2.02603 A55 1.89907 0.00000 0.00000 0.00570 0.00554 1.90462 A56 2.35452 -0.00004 0.00000 -0.00113 -0.00107 2.35345 A57 2.02951 0.00005 0.00000 -0.00447 -0.00441 2.02510 D1 0.01344 0.00009 0.00000 -0.00857 -0.00858 0.00486 D2 -2.95211 0.00017 0.00000 -0.00723 -0.00680 -2.95891 D3 2.99865 0.00009 0.00000 -0.00953 -0.00993 2.98872 D4 0.03310 0.00018 0.00000 -0.00819 -0.00816 0.02495 D5 0.04172 -0.00050 0.00000 -0.02154 -0.02146 0.02026 D6 -2.69704 -0.00049 0.00000 -0.00256 -0.00282 -2.69986 D7 1.79287 0.00018 0.00000 -0.01222 -0.01231 1.78055 D8 1.33703 0.00068 0.00000 -0.00798 -0.00730 1.32973 D9 -2.94277 -0.00053 0.00000 -0.02064 -0.02016 -2.96292 D10 0.60166 -0.00052 0.00000 -0.00166 -0.00152 0.60014 D11 -1.19162 0.00015 0.00000 -0.01132 -0.01101 -1.20263 D12 -1.64746 0.00065 0.00000 -0.00708 -0.00600 -1.65346 D13 2.95230 -0.00006 0.00000 -0.01459 -0.01517 2.93713 D14 -0.61136 0.00063 0.00000 0.00963 0.00941 -0.60196 D15 1.20629 -0.00030 0.00000 -0.01685 -0.01734 1.18896 D16 1.62248 -0.00007 0.00000 -0.01450 -0.01538 1.60711 D17 -0.01210 -0.00002 0.00000 -0.01391 -0.01405 -0.02615 D18 2.70743 0.00068 0.00000 0.01031 0.01052 2.71795 D19 -1.75810 -0.00025 0.00000 -0.01617 -0.01622 -1.77432 D20 -1.34192 -0.00002 0.00000 -0.01382 -0.01426 -1.35617 D21 -2.79709 -0.00034 0.00000 0.00378 0.00395 -2.79315 D22 1.47454 -0.00030 0.00000 0.00209 0.00220 1.47674 D23 -0.63204 -0.00005 0.00000 0.00779 0.00767 -0.62437 D24 0.72923 -0.00002 0.00000 0.02218 0.02231 0.75153 D25 -1.28232 0.00002 0.00000 0.02049 0.02056 -1.26176 D26 2.89428 0.00027 0.00000 0.02620 0.02603 2.92031 D27 -1.06657 0.00059 0.00000 0.01633 0.01642 -1.05016 D28 -3.07812 0.00063 0.00000 0.01463 0.01467 -3.06345 D29 1.09848 0.00088 0.00000 0.02034 0.02014 1.11862 D30 -0.90847 -0.00015 0.00000 -0.01411 -0.01453 -0.92300 D31 -2.92002 -0.00012 0.00000 -0.01580 -0.01627 -2.93629 D32 1.25658 0.00014 0.00000 -0.01010 -0.01080 1.24578 D33 0.90521 0.00060 0.00000 0.04904 0.04967 0.95488 D34 2.86386 0.00029 0.00000 0.04867 0.04883 2.91269 D35 -1.19577 0.00014 0.00000 0.04674 0.04710 -1.14866 D36 0.76289 -0.00017 0.00000 0.04637 0.04626 0.80915 D37 0.52840 -0.00064 0.00000 -0.00226 -0.00223 0.52617 D38 -1.58206 -0.00033 0.00000 -0.00208 -0.00229 -1.58436 D39 2.68772 -0.00043 0.00000 -0.00174 -0.00201 2.68571 D40 -3.01246 -0.00009 0.00000 0.01859 0.01884 -2.99362 D41 1.16026 0.00021 0.00000 0.01877 0.01877 1.17903 D42 -0.85314 0.00011 0.00000 0.01911 0.01906 -0.83408 D43 -1.18515 -0.00036 0.00000 0.00147 0.00142 -1.18372 D44 2.98757 -0.00006 0.00000 0.00165 0.00136 2.98893 D45 0.97417 -0.00016 0.00000 0.00199 0.00164 0.97581 D46 -1.20597 -0.00041 0.00000 -0.02917 -0.02798 -1.23395 D47 2.96675 -0.00011 0.00000 -0.02898 -0.02804 2.93870 D48 0.95335 -0.00021 0.00000 -0.02864 -0.02776 0.92559 D49 -1.17810 0.00130 0.00000 0.06364 0.06310 -1.11500 D50 -3.11470 0.00246 0.00000 0.07298 0.07289 -3.04181 D51 0.93550 -0.00014 0.00000 0.05790 0.05762 0.99313 D52 -1.00110 0.00101 0.00000 0.06725 0.06742 -0.93368 D53 0.07735 -0.00032 0.00000 -0.00858 -0.00848 0.06887 D54 2.16659 0.00005 0.00000 -0.00497 -0.00481 2.16177 D55 -2.08396 0.00002 0.00000 -0.00867 -0.00844 -2.09240 D56 2.25203 -0.00084 0.00000 -0.01124 -0.01134 2.24069 D57 -1.94192 -0.00047 0.00000 -0.00764 -0.00767 -1.94959 D58 0.09072 -0.00049 0.00000 -0.01134 -0.01130 0.07942 D59 -2.00841 -0.00022 0.00000 -0.00563 -0.00568 -2.01409 D60 0.08082 0.00015 0.00000 -0.00202 -0.00201 0.07881 D61 2.11346 0.00013 0.00000 -0.00572 -0.00564 2.10782 D62 0.15237 0.00013 0.00000 -0.05891 -0.05891 0.09346 D63 0.24073 -0.00038 0.00000 -0.09643 -0.09571 0.14501 D64 -1.65601 -0.00013 0.00000 -0.06369 -0.06342 -1.71943 D65 1.96705 -0.00072 0.00000 -0.05725 -0.05699 1.91005 D66 0.21807 0.00015 0.00000 -0.08380 -0.08465 0.13342 D67 0.30642 -0.00036 0.00000 -0.12132 -0.12145 0.18497 D68 -1.59031 -0.00011 0.00000 -0.08858 -0.08916 -1.67947 D69 2.03274 -0.00070 0.00000 -0.08214 -0.08273 1.95001 D70 1.91488 -0.00005 0.00000 -0.04473 -0.04516 1.86972 D71 2.00324 -0.00056 0.00000 -0.08225 -0.08196 1.92128 D72 0.10650 -0.00031 0.00000 -0.04951 -0.04967 0.05684 D73 -2.55363 -0.00090 0.00000 -0.04308 -0.04324 -2.59687 D74 -1.75918 0.00046 0.00000 -0.03955 -0.03988 -1.79906 D75 -1.67083 -0.00005 0.00000 -0.07707 -0.07668 -1.74751 D76 2.71562 0.00020 0.00000 -0.04433 -0.04438 2.67124 D77 0.05549 -0.00039 0.00000 -0.03789 -0.03796 0.01754 D78 -1.98951 0.00021 0.00000 0.01212 0.01264 -1.97687 D79 1.16386 0.00000 0.00000 0.00571 0.00602 1.16988 D80 -2.41363 0.00025 0.00000 0.01610 0.01649 -2.39714 D81 0.73974 0.00004 0.00000 0.00969 0.00987 0.74961 D82 2.62550 0.00003 0.00000 0.01619 0.01664 2.64214 D83 -0.50431 -0.00017 0.00000 0.00978 0.01002 -0.49429 D84 -0.03020 0.00017 0.00000 0.02412 0.02401 -0.00619 D85 3.12317 -0.00004 0.00000 0.01771 0.01739 3.14056 D86 1.87634 -0.00054 0.00000 0.02469 0.02419 1.90053 D87 -1.28008 -0.00030 0.00000 0.03336 0.03309 -1.24699 D88 2.26010 -0.00021 0.00000 0.03433 0.03321 2.29331 D89 -0.89632 0.00003 0.00000 0.04300 0.04211 -0.85421 D90 -0.06356 0.00051 0.00000 0.03980 0.04009 -0.02346 D91 3.06321 0.00075 0.00000 0.04848 0.04899 3.11220 D92 -2.75839 0.00013 0.00000 0.05002 0.04980 -2.70859 D93 0.36838 0.00037 0.00000 0.05870 0.05870 0.42707 D94 -0.00964 0.00014 0.00000 0.00074 0.00110 -0.00854 D95 3.12266 0.00031 0.00000 0.00579 0.00632 3.12898 D96 0.04408 -0.00034 0.00000 -0.02385 -0.02452 0.01956 D97 -3.08580 -0.00052 0.00000 -0.03072 -0.03155 -3.11735 Item Value Threshold Converged? Maximum Force 0.004517 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.227682 0.001800 NO RMS Displacement 0.040925 0.001200 NO Predicted change in Energy=-9.248851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123688 0.674169 -0.788120 2 1 0 2.743011 1.206365 -1.524343 3 6 0 2.115068 -0.721623 -0.748560 4 1 0 2.731131 -1.302052 -1.450375 5 6 0 1.192053 1.359564 -0.009421 6 1 0 1.049358 2.445693 -0.134782 7 6 0 1.154575 -1.351384 0.044733 8 1 0 0.981056 -2.435985 -0.036874 9 6 0 0.791249 0.796277 1.310419 10 1 0 -0.189333 1.232421 1.642760 11 1 0 1.557824 1.134367 2.063446 12 6 0 0.720563 -0.723580 1.322905 13 1 0 1.389931 -1.119114 2.137310 14 1 0 -0.321873 -1.056053 1.581844 15 6 0 -0.487995 0.718403 -1.203466 16 1 0 -0.156231 1.396856 -1.993350 17 6 0 -0.461843 -0.694182 -1.267401 18 1 0 -0.063656 -1.293454 -2.087622 19 8 0 -2.277298 -0.081331 0.112482 20 6 0 -1.632381 1.091335 -0.327550 21 6 0 -1.604477 -1.184925 -0.451110 22 8 0 -2.107501 2.144783 0.065338 23 8 0 -2.062105 -2.284485 -0.184351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099462 0.000000 3 C 1.396379 2.171011 0.000000 4 H 2.170949 2.509536 1.099535 0.000000 5 C 1.394303 2.173460 2.393662 3.395484 0.000000 6 H 2.172402 2.516996 3.397697 4.313321 1.102612 7 C 2.394930 3.395174 1.395873 2.173318 2.711747 8 H 3.397505 4.310889 2.175205 2.519237 3.801508 9 C 2.488809 3.466038 2.880263 3.973426 1.489938 10 H 3.401601 4.316232 3.853176 4.951783 2.157335 11 H 2.943367 3.779163 3.415054 4.433929 2.116903 12 C 2.894631 3.990213 2.497122 3.473917 2.517316 13 H 3.508904 4.543829 3.002011 3.834550 3.285034 14 H 3.819838 4.915327 3.388408 4.309954 3.264858 15 C 2.644874 3.283362 3.009410 3.808671 2.158563 16 H 2.678224 2.943103 3.346080 3.989459 2.399007 17 C 2.964298 3.734860 2.628767 3.255467 2.921601 18 H 3.216320 3.800494 2.620480 2.866529 3.596418 19 O 4.555276 5.435150 4.521531 5.386747 3.758648 20 C 3.807126 4.537576 4.184190 5.101890 2.854923 21 C 4.179595 5.076489 3.760071 4.450814 3.806585 22 O 4.560050 5.189911 5.168056 6.131103 3.392524 23 O 5.161301 6.088575 4.495513 5.054018 4.888684 6 7 8 9 10 6 H 0.000000 7 C 3.802774 0.000000 8 H 4.883137 1.101421 0.000000 9 C 2.208121 2.519209 3.506956 0.000000 10 H 2.483151 3.322022 4.200974 1.123482 0.000000 11 H 2.609658 3.227502 4.182274 1.126496 1.799763 12 C 3.503890 1.488700 2.202087 1.521551 2.180862 13 H 4.241018 2.118542 2.574569 2.170458 2.875477 14 H 4.133921 2.151704 2.494411 2.178035 2.293118 15 C 2.547365 2.922337 3.670042 2.821728 2.907648 16 H 2.451077 3.663989 4.451055 3.489026 3.639977 17 C 3.664064 2.183212 2.574885 3.230613 3.500728 18 H 4.362751 2.456497 2.569507 4.079769 4.506838 19 O 4.184929 3.659969 4.022881 3.408992 2.902980 20 C 3.010510 3.724593 4.399606 2.940066 2.446307 21 C 4.508246 2.808190 2.902020 3.573184 3.497211 22 O 3.177477 4.781710 5.525673 3.430954 2.645758 23 O 5.661999 3.357109 3.050496 4.457247 4.383405 11 12 13 14 15 11 H 0.000000 12 C 2.168265 0.000000 13 H 2.260934 1.125947 0.000000 14 H 2.926285 1.124393 1.800775 0.000000 15 C 3.876998 3.149996 4.250160 3.306697 0.000000 16 H 4.411856 4.032687 5.077704 4.338919 1.092833 17 C 4.303160 2.847566 3.898935 2.875542 1.414272 18 H 5.074926 3.545624 4.471393 3.686193 2.238160 19 O 4.471280 3.296176 4.315726 2.633020 2.360698 20 C 3.986995 3.399157 4.482855 3.158242 1.488599 21 C 4.658568 2.960706 3.958627 2.407194 2.331357 22 O 4.295112 4.219825 5.213264 3.966561 2.503442 23 O 5.463060 3.528666 4.320271 2.767110 3.540304 16 17 18 19 20 16 H 0.000000 17 C 2.234466 0.000000 18 H 2.693553 1.091074 0.000000 19 O 3.334440 2.361258 3.348120 0.000000 20 C 2.246609 2.332713 3.353501 1.408791 0.000000 21 C 3.337891 1.487539 2.250351 1.410051 2.279782 22 O 2.933436 3.541766 4.542468 2.233078 1.220595 23 O 4.522953 2.502579 2.932300 2.233451 3.406072 21 22 23 21 C 0.000000 22 O 3.406861 0.000000 23 O 1.220498 4.436532 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 2.339586 0.539174 -0.723639 2 1 0 2.972489 0.993859 -1.499210 3 6 0 2.266175 -0.849361 -0.595359 4 1 0 2.844210 -1.501508 -1.265849 5 6 0 1.452382 1.315834 0.020504 6 1 0 1.358920 2.397483 -0.171993 7 6 0 1.288764 -1.381458 0.247256 8 1 0 1.063482 -2.459542 0.236726 9 6 0 1.044681 0.856476 1.377959 10 1 0 0.090489 1.358903 1.693073 11 1 0 1.837012 1.204379 2.099185 12 6 0 0.903079 -0.654483 1.487814 13 1 0 1.564845 -1.029420 2.318022 14 1 0 -0.149947 -0.919947 1.779231 15 6 0 -0.272869 0.681577 -1.111141 16 1 0 0.078899 1.292388 -1.946277 17 6 0 -0.313825 -0.731869 -1.085470 18 1 0 0.044008 -1.399870 -1.870436 19 8 0 -2.078530 0.052428 0.273293 20 6 0 -1.385803 1.163007 -0.247701 21 6 0 -1.466317 -1.115255 -0.226662 22 8 0 -1.805359 2.260536 0.082839 23 8 0 -1.971051 -2.172787 0.114638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208578 0.8794866 0.6745349 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4681343541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501367712802E-01 A.U. after 15 cycles Convg = 0.8394D-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 0.001486342 -0.000618229 -0.000056480 2 1 -0.000060182 -0.000034577 -0.000041298 3 6 -0.001743922 -0.000623115 -0.000197562 4 1 0.000058484 -0.000016116 0.000064973 5 6 -0.001627967 0.000530100 0.000769227 6 1 0.000083737 -0.000271597 0.000203602 7 6 0.000738841 0.001320596 -0.002145548 8 1 0.000106785 -0.000500069 -0.000549591 9 6 0.000594620 0.000330541 0.000577013 10 1 -0.000312015 -0.000090969 -0.000470312 11 1 -0.000051094 0.000182836 0.000045580 12 6 -0.000784067 -0.000019803 0.000340059 13 1 0.000068764 0.000074732 0.000028592 14 1 0.000082782 -0.000139640 0.000321073 15 6 0.001284002 -0.003323726 -0.001548697 16 1 -0.000001465 0.000136420 -0.000180153 17 6 -0.000759651 0.003852715 0.003494193 18 1 0.000260088 -0.000311541 -0.000134637 19 8 0.000093632 -0.000275316 0.000099888 20 6 0.000231322 0.000017858 -0.000246742 21 6 0.000136127 -0.000041105 -0.000567758 22 8 -0.000006421 0.000063930 -0.000036750 23 8 0.000121257 -0.000243927 0.000231327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003852715 RMS 0.000954431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002777886 RMS 0.000324400 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04644 -0.00058 0.00222 0.00514 0.00535 Eigenvalues --- 0.00736 0.00899 0.01132 0.01334 0.01512 Eigenvalues --- 0.01578 0.01732 0.02022 0.02128 0.02471 Eigenvalues --- 0.02540 0.02745 0.03059 0.03255 0.03334 Eigenvalues --- 0.03496 0.03792 0.04876 0.04947 0.05023 Eigenvalues --- 0.05685 0.06229 0.06368 0.06705 0.06898 Eigenvalues --- 0.07333 0.09601 0.09896 0.09952 0.10319 Eigenvalues --- 0.11660 0.14514 0.15871 0.16159 0.20279 Eigenvalues --- 0.23988 0.24647 0.25654 0.26106 0.28206 Eigenvalues --- 0.28395 0.30442 0.30776 0.31920 0.32201 Eigenvalues --- 0.32290 0.33287 0.36024 0.36639 0.37020 Eigenvalues --- 0.38115 0.38505 0.41142 0.43490 0.56700 Eigenvalues --- 0.68090 1.18794 1.19559 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.43693 0.43493 0.24606 0.23160 0.21169 R14 D76 D92 D73 D93 1 0.20660 0.14986 -0.13778 -0.13695 -0.12783 RFO step: Lambda0=5.204459143D-06 Lambda=-1.42011583D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.07723829 RMS(Int)= 0.00611197 Iteration 2 RMS(Cart)= 0.00547080 RMS(Int)= 0.00168209 Iteration 3 RMS(Cart)= 0.00002877 RMS(Int)= 0.00168184 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00168184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07768 -0.00002 0.00000 -0.00074 -0.00074 2.07694 R2 2.63877 -0.00046 0.00000 0.00158 0.00280 2.64157 R3 2.63485 0.00090 0.00000 0.00450 0.00512 2.63997 R4 2.07782 0.00000 0.00000 0.00034 0.00034 2.07816 R5 2.63782 -0.00136 0.00000 -0.01879 -0.01826 2.61956 R6 2.08364 -0.00033 0.00000 -0.00494 -0.00263 2.08101 R7 2.81557 -0.00011 0.00000 0.00194 0.00185 2.81743 R8 4.07909 -0.00029 0.00000 0.06267 0.05909 4.13818 R9 4.53347 0.00005 0.00000 0.07749 0.07842 4.61189 R10 4.81382 0.00001 0.00000 0.05758 0.05786 4.87168 R11 2.08138 0.00041 0.00000 0.00491 0.00711 2.08849 R12 2.81324 0.00087 0.00000 0.00506 0.00517 2.81840 R13 4.12567 -0.00069 0.00000 -0.04762 -0.05095 4.07473 R14 4.64211 -0.00050 0.00000 -0.12068 -0.11983 4.52227 R15 4.86583 -0.00012 0.00000 -0.04243 -0.04200 4.82383 R16 2.12307 0.00010 0.00000 0.00085 0.00085 2.12392 R17 2.12877 0.00005 0.00000 -0.00025 -0.00025 2.12852 R18 2.87531 0.00014 0.00000 0.00320 0.00323 2.87854 R19 2.12773 0.00004 0.00000 0.00007 0.00007 2.12781 R20 2.12480 0.00004 0.00000 -0.00081 -0.00081 2.12398 R21 2.06515 0.00025 0.00000 0.00209 0.00312 2.06828 R22 2.67259 -0.00278 0.00000 -0.03872 -0.03979 2.63279 R23 2.81304 -0.00016 0.00000 0.00198 0.00187 2.81491 R24 2.06183 0.00060 0.00000 0.01009 0.01114 2.07297 R25 2.81104 -0.00033 0.00000 0.00131 0.00153 2.81257 R26 2.66223 0.00003 0.00000 0.00431 0.00407 2.66630 R27 2.66461 -0.00037 0.00000 -0.00152 -0.00155 2.66307 R28 2.30659 0.00005 0.00000 -0.00061 -0.00061 2.30598 R29 2.30641 0.00022 0.00000 -0.00024 -0.00024 2.30617 A1 2.10168 0.00009 0.00000 -0.00129 -0.00117 2.10051 A2 2.10878 0.00016 0.00000 -0.00252 -0.00211 2.10667 A3 2.06169 -0.00030 0.00000 0.00032 -0.00065 2.06104 A4 2.10148 -0.00007 0.00000 -0.00311 -0.00289 2.09859 A5 2.06158 0.00016 0.00000 0.00289 0.00192 2.06350 A6 2.10612 -0.00008 0.00000 0.00365 0.00402 2.11014 A7 2.10272 -0.00024 0.00000 -0.00076 0.00004 2.10276 A8 2.08131 0.00024 0.00000 0.00898 0.00922 2.09053 A9 1.63595 -0.00025 0.00000 -0.03853 -0.04060 1.59535 A10 1.49202 -0.00021 0.00000 -0.07998 -0.07957 1.41245 A11 2.02451 0.00002 0.00000 0.00410 0.00292 2.02743 A12 1.38771 0.00009 0.00000 0.04249 0.04354 1.43125 A13 1.73995 -0.00003 0.00000 0.00702 0.00695 1.74690 A14 2.19846 0.00000 0.00000 0.01272 0.00939 2.20786 A15 2.10664 -0.00043 0.00000 -0.01466 -0.01273 2.09391 A16 2.09242 0.00049 0.00000 0.00883 0.00917 2.10159 A17 1.60288 0.00007 0.00000 0.02242 0.01949 1.62238 A18 1.40735 -0.00017 0.00000 0.05860 0.05900 1.46635 A19 2.01857 -0.00005 0.00000 0.00553 0.00366 2.02222 A20 1.45129 0.00003 0.00000 -0.05441 -0.05323 1.39806 A21 1.74490 -0.00029 0.00000 -0.02191 -0.02087 1.72403 A22 2.20280 -0.00009 0.00000 -0.01227 -0.01546 2.18734 A23 1.92844 -0.00008 0.00000 -0.00459 -0.00432 1.92412 A24 1.87091 0.00003 0.00000 -0.00280 -0.00243 1.86848 A25 1.97948 -0.00025 0.00000 0.00385 0.00283 1.98232 A26 1.85427 0.00006 0.00000 0.00433 0.00415 1.85841 A27 1.92282 0.00008 0.00000 -0.00226 -0.00314 1.91969 A28 1.90278 0.00018 0.00000 0.00164 0.00319 1.90597 A29 1.98303 -0.00031 0.00000 -0.00346 -0.00423 1.97880 A30 1.87503 0.00016 0.00000 0.00219 0.00227 1.87729 A31 1.92124 0.00013 0.00000 0.00012 0.00052 1.92176 A32 1.90627 0.00003 0.00000 -0.00234 -0.00080 1.90547 A33 1.91806 0.00013 0.00000 0.00560 0.00457 1.92262 A34 1.85534 -0.00012 0.00000 -0.00219 -0.00232 1.85301 A35 1.88314 0.00025 0.00000 -0.01353 -0.01777 1.86537 A36 1.77056 -0.00039 0.00000 -0.04401 -0.04339 1.72717 A37 1.26511 0.00004 0.00000 0.04933 0.05081 1.31592 A38 2.32549 0.00015 0.00000 -0.01563 -0.02383 2.30166 A39 1.61804 -0.00025 0.00000 -0.07909 -0.07788 1.54016 A40 2.19173 0.00003 0.00000 0.02156 0.02324 2.21496 A41 2.09804 -0.00012 0.00000 0.00000 -0.00266 2.09538 A42 1.86611 0.00008 0.00000 0.00080 0.00122 1.86733 A43 1.86209 0.00031 0.00000 0.03354 0.02906 1.89115 A44 1.71086 -0.00025 0.00000 0.04355 0.04333 1.75418 A45 2.29750 0.00042 0.00000 0.04551 0.03641 2.33391 A46 1.35227 -0.00014 0.00000 -0.08857 -0.08620 1.26607 A47 1.51580 -0.00037 0.00000 0.07540 0.07525 1.59105 A48 2.20102 -0.00036 0.00000 -0.00730 -0.00512 2.19590 A49 1.86554 0.00060 0.00000 0.01266 0.01205 1.87759 A50 2.10791 -0.00025 0.00000 -0.01800 -0.01939 2.08852 A51 1.88410 -0.00052 0.00000 -0.00305 -0.00334 1.88076 A52 1.90412 -0.00002 0.00000 -0.00221 -0.00252 1.90160 A53 2.35303 -0.00004 0.00000 0.00116 0.00131 2.35434 A54 2.02603 0.00006 0.00000 0.00105 0.00121 2.02725 A55 1.90462 -0.00015 0.00000 -0.00750 -0.00732 1.89730 A56 2.35345 0.00000 0.00000 0.00295 0.00284 2.35629 A57 2.02510 0.00015 0.00000 0.00461 0.00448 2.02957 D1 0.00486 0.00015 0.00000 0.00727 0.00736 0.01222 D2 -2.95891 0.00005 0.00000 -0.01467 -0.01343 -2.97234 D3 2.98872 -0.00016 0.00000 -0.01774 -0.01862 2.97010 D4 0.02495 -0.00026 0.00000 -0.03968 -0.03941 -0.01446 D5 0.02026 -0.00001 0.00000 0.00622 0.00643 0.02669 D6 -2.69986 -0.00004 0.00000 -0.02784 -0.02858 -2.72845 D7 1.78055 0.00009 0.00000 -0.01503 -0.01428 1.76627 D8 1.32973 0.00002 0.00000 0.00633 0.00741 1.33713 D9 -2.96292 0.00031 0.00000 0.03122 0.03242 -2.93050 D10 0.60014 0.00028 0.00000 -0.00285 -0.00260 0.59754 D11 -1.20263 0.00041 0.00000 0.00996 0.01171 -1.19093 D12 -1.65346 0.00033 0.00000 0.03132 0.03339 -1.62007 D13 2.93713 0.00010 0.00000 0.02569 0.02430 2.96143 D14 -0.60196 0.00014 0.00000 0.02611 0.02540 -0.57655 D15 1.18896 -0.00007 0.00000 0.01538 0.01433 1.20328 D16 1.60711 0.00004 0.00000 0.04842 0.04650 1.65361 D17 -0.02615 0.00000 0.00000 0.00440 0.00410 -0.02205 D18 2.71795 0.00004 0.00000 0.00483 0.00520 2.72315 D19 -1.77432 -0.00017 0.00000 -0.00590 -0.00587 -1.78019 D20 -1.35617 -0.00006 0.00000 0.02714 0.02630 -1.32987 D21 -2.79315 0.00019 0.00000 0.06264 0.06364 -2.72951 D22 1.47674 0.00014 0.00000 0.06145 0.06231 1.53905 D23 -0.62437 0.00005 0.00000 0.05896 0.05825 -0.56612 D24 0.75153 0.00023 0.00000 0.03128 0.03086 0.78239 D25 -1.26176 0.00018 0.00000 0.03009 0.02953 -1.23223 D26 2.92031 0.00009 0.00000 0.02760 0.02547 2.94577 D27 -1.05016 -0.00005 0.00000 0.02390 0.02237 -1.02779 D28 -3.06345 -0.00010 0.00000 0.02271 0.02104 -3.04242 D29 1.11862 -0.00020 0.00000 0.02021 0.01698 1.13559 D30 -0.92300 0.00010 0.00000 -0.03685 -0.03699 -0.95999 D31 -2.93629 0.00005 0.00000 -0.03804 -0.03832 -2.97461 D32 1.24578 -0.00005 0.00000 -0.04054 -0.04238 1.20340 D33 0.95488 0.00006 0.00000 0.13429 0.13279 1.08767 D34 2.91269 0.00007 0.00000 0.11146 0.11080 3.02349 D35 -1.14866 -0.00012 0.00000 0.13292 0.13154 -1.01712 D36 0.80915 -0.00011 0.00000 0.11010 0.10955 0.91870 D37 0.52617 0.00006 0.00000 0.03001 0.03063 0.55680 D38 -1.58436 0.00011 0.00000 0.03361 0.03271 -1.55165 D39 2.68571 0.00010 0.00000 0.03493 0.03393 2.71964 D40 -2.99362 0.00001 0.00000 0.02590 0.02800 -2.96562 D41 1.17903 0.00005 0.00000 0.02949 0.03008 1.20911 D42 -0.83408 0.00005 0.00000 0.03082 0.03130 -0.80278 D43 -1.18372 0.00002 0.00000 0.01449 0.01800 -1.16572 D44 2.98893 0.00007 0.00000 0.01808 0.02008 3.00901 D45 0.97581 0.00006 0.00000 0.01941 0.02131 0.99712 D46 -1.23395 -0.00005 0.00000 -0.05281 -0.05118 -1.28513 D47 2.93870 0.00000 0.00000 -0.04921 -0.04910 2.88960 D48 0.92559 -0.00001 0.00000 -0.04789 -0.04788 0.87771 D49 -1.11500 -0.00004 0.00000 0.12661 0.12740 -0.98760 D50 -3.04181 -0.00068 0.00000 0.08798 0.08803 -2.95378 D51 0.99313 0.00044 0.00000 0.13757 0.13794 1.13107 D52 -0.93368 -0.00020 0.00000 0.09894 0.09858 -0.83511 D53 0.06887 0.00000 0.00000 -0.06455 -0.06431 0.00456 D54 2.16177 0.00002 0.00000 -0.06568 -0.06475 2.09703 D55 -2.09240 -0.00004 0.00000 -0.06649 -0.06542 -2.15782 D56 2.24069 -0.00023 0.00000 -0.06950 -0.07035 2.17034 D57 -1.94959 -0.00021 0.00000 -0.07063 -0.07078 -2.02037 D58 0.07942 -0.00027 0.00000 -0.07144 -0.07145 0.00797 D59 -2.01409 -0.00001 0.00000 -0.06461 -0.06527 -2.07936 D60 0.07881 0.00002 0.00000 -0.06573 -0.06570 0.01311 D61 2.10782 -0.00004 0.00000 -0.06654 -0.06637 2.04145 D62 0.09346 -0.00032 0.00000 -0.15492 -0.15462 -0.06116 D63 0.14501 -0.00050 0.00000 -0.23008 -0.23332 -0.08831 D64 -1.71943 -0.00029 0.00000 -0.11901 -0.11884 -1.83826 D65 1.91005 -0.00025 0.00000 -0.08852 -0.08874 1.82131 D66 0.13342 -0.00021 0.00000 -0.23048 -0.22758 -0.09417 D67 0.18497 -0.00039 0.00000 -0.30563 -0.30628 -0.12131 D68 -1.67947 -0.00018 0.00000 -0.19456 -0.19180 -1.87127 D69 1.95001 -0.00013 0.00000 -0.16407 -0.16171 1.78830 D70 1.86972 0.00003 0.00000 -0.14063 -0.14060 1.72912 D71 1.92128 -0.00015 0.00000 -0.21579 -0.21930 1.70198 D72 0.05684 0.00006 0.00000 -0.10472 -0.10482 -0.04798 D73 -2.59687 0.00010 0.00000 -0.07423 -0.07472 -2.67159 D74 -1.79906 -0.00002 0.00000 -0.09954 -0.09891 -1.89797 D75 -1.74751 -0.00020 0.00000 -0.17470 -0.17761 -1.92511 D76 2.67124 0.00001 0.00000 -0.06363 -0.06312 2.60812 D77 0.01754 0.00006 0.00000 -0.03314 -0.03303 -0.01549 D78 -1.97687 -0.00009 0.00000 0.05937 0.06164 -1.91522 D79 1.16988 -0.00010 0.00000 0.05839 0.06019 1.23007 D80 -2.39714 -0.00002 0.00000 0.08287 0.08534 -2.31179 D81 0.74961 -0.00003 0.00000 0.08189 0.08389 0.83350 D82 2.64214 0.00006 0.00000 0.07268 0.07277 2.71491 D83 -0.49429 0.00005 0.00000 0.07169 0.07132 -0.42298 D84 -0.00619 0.00005 0.00000 0.02644 0.02522 0.01903 D85 3.14056 0.00004 0.00000 0.02546 0.02377 -3.11886 D86 1.90053 0.00025 0.00000 0.08549 0.08315 1.98368 D87 -1.24699 0.00030 0.00000 0.09776 0.09628 -1.15071 D88 2.29331 0.00029 0.00000 0.10809 0.10527 2.39858 D89 -0.85421 0.00034 0.00000 0.12035 0.11840 -0.73581 D90 -0.02346 -0.00015 0.00000 0.02968 0.03059 0.00713 D91 3.11220 -0.00010 0.00000 0.04195 0.04372 -3.12727 D92 -2.70859 -0.00005 0.00000 0.05524 0.05443 -2.65416 D93 0.42707 0.00000 0.00000 0.06751 0.06756 0.49463 D94 -0.00854 -0.00014 0.00000 -0.00777 -0.00595 -0.01449 D95 3.12898 -0.00013 0.00000 -0.00700 -0.00480 3.12418 D96 0.01956 0.00016 0.00000 -0.01330 -0.01466 0.00490 D97 -3.11735 0.00012 0.00000 -0.02298 -0.02502 3.14081 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.417523 0.001800 NO RMS Displacement 0.080195 0.001200 NO Predicted change in Energy=-1.226159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113795 0.711151 -0.761676 2 1 0 2.717630 1.279048 -1.483365 3 6 0 2.113253 -0.686493 -0.786274 4 1 0 2.726602 -1.227730 -1.521285 5 6 0 1.169201 1.355260 0.041136 6 1 0 0.999126 2.438888 -0.056393 7 6 0 1.188129 -1.355766 -0.000269 8 1 0 1.044668 -2.444743 -0.122631 9 6 0 0.749473 0.737452 1.331477 10 1 0 -0.267124 1.112643 1.629781 11 1 0 1.467686 1.099335 2.120087 12 6 0 0.756331 -0.785618 1.308494 13 1 0 1.467438 -1.164178 2.095174 14 1 0 -0.258030 -1.181764 1.586764 15 6 0 -0.465866 0.687747 -1.253600 16 1 0 -0.073248 1.316209 -2.059070 17 6 0 -0.475414 -0.704681 -1.207805 18 1 0 -0.124010 -1.375482 -2.001457 19 8 0 -2.281594 0.037813 0.108615 20 6 0 -1.617456 1.158113 -0.434172 21 6 0 -1.615415 -1.118232 -0.344932 22 8 0 -2.084463 2.249417 -0.151278 23 8 0 -2.065898 -2.186318 0.036593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099071 0.000000 3 C 1.397861 2.171304 0.000000 4 H 2.170667 2.507080 1.099716 0.000000 5 C 1.397012 2.174291 2.396790 3.396836 0.000000 6 H 2.173704 2.516889 3.397354 4.309776 1.101221 7 C 2.389298 3.388390 1.386212 2.167206 2.711408 8 H 3.392798 4.303140 2.161883 2.503249 3.805569 9 C 2.498671 3.477111 2.893507 3.988637 1.490918 10 H 3.398388 4.316031 3.839324 4.936492 2.155385 11 H 2.978708 3.818313 3.471724 4.501076 2.115804 12 C 2.892859 3.987983 2.497822 3.476360 2.521907 13 H 3.477963 4.509797 2.991321 3.829923 3.264289 14 H 3.837168 4.933137 3.391104 4.309305 3.295823 15 C 2.626250 3.246086 2.959525 3.732634 2.189831 16 H 2.613902 2.849880 3.226703 3.820994 2.440506 17 C 2.984563 3.769170 2.622826 3.259564 2.916843 18 H 3.301343 3.922992 2.637560 2.894544 3.647127 19 O 4.531030 5.391410 4.543140 5.416659 3.694348 20 C 3.772171 4.461883 4.176690 5.073943 2.833769 21 C 4.174605 5.081167 3.779438 4.499879 3.744503 22 O 4.512673 5.077023 5.161745 6.092111 3.379773 23 O 5.148048 6.099277 4.515738 5.129711 4.796735 6 7 8 9 10 6 H 0.000000 7 C 3.799772 0.000000 8 H 4.884293 1.105181 0.000000 9 C 2.209840 2.519430 3.511116 0.000000 10 H 2.491084 3.296645 4.176930 1.123932 0.000000 11 H 2.598272 3.256007 4.215355 1.126364 1.802816 12 C 3.509887 1.491435 2.209967 1.523259 2.180385 13 H 4.222635 2.122640 2.595619 2.171383 2.899864 14 H 4.170076 2.154142 2.492824 2.182573 2.294828 15 C 2.577984 2.912470 3.656952 2.856946 2.921287 16 H 2.533991 3.601275 4.375419 3.536614 3.699547 17 C 3.658148 2.156253 2.552659 3.166709 3.376084 18 H 4.426525 2.393083 2.457461 4.041770 4.404217 19 O 4.068847 3.740707 4.156992 3.342492 2.743591 20 C 2.937619 3.791987 4.490494 2.982755 2.466853 21 C 4.424046 2.834621 2.980788 3.441890 3.270196 22 O 3.090861 4.871345 5.641580 3.537767 2.786960 23 O 5.549374 3.358552 3.125342 4.260455 4.081296 11 12 13 14 15 11 H 0.000000 12 C 2.172040 0.000000 13 H 2.263650 1.125986 0.000000 14 H 2.909629 1.123964 1.798896 0.000000 15 C 3.910216 3.198264 4.287374 3.406748 0.000000 16 H 4.459469 4.055412 5.077772 4.423361 1.094484 17 C 4.254994 2.802768 3.859466 2.843322 1.393214 18 H 5.064122 3.475444 4.399970 3.595944 2.221051 19 O 4.385196 3.368491 4.409811 2.786952 2.361125 20 C 4.005721 3.528433 4.615972 3.377462 1.489586 21 C 4.527630 2.910263 3.931947 2.361775 2.325661 22 O 4.370303 4.405960 5.414349 4.257893 2.504752 23 O 5.255729 3.397745 4.215091 2.584675 3.533405 16 17 18 19 20 16 H 0.000000 17 C 2.229436 0.000000 18 H 2.692786 1.096969 0.000000 19 O 3.348126 2.355110 3.332412 0.000000 20 C 2.247191 2.317924 3.332546 1.410946 0.000000 21 C 3.353066 1.488347 2.243778 1.409233 2.278094 22 O 2.924984 3.525902 4.517347 2.235531 1.220274 23 O 4.542043 2.504679 2.929511 2.235726 3.407042 21 22 23 21 C 0.000000 22 O 3.405667 0.000000 23 O 1.220371 4.439751 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 -2.278031 -0.801560 -0.621435 2 1 0 -2.855620 -1.419756 -1.322992 3 6 0 -2.318659 0.592887 -0.710212 4 1 0 -2.938506 1.081269 -1.476141 5 6 0 -1.324910 -1.379560 0.220658 6 1 0 -1.121538 -2.460872 0.174929 7 6 0 -1.423764 1.324949 0.054532 8 1 0 -1.311158 2.411054 -0.116116 9 6 0 -0.939966 -0.691168 1.485874 10 1 0 0.083485 -1.021475 1.812475 11 1 0 -1.656986 -1.038265 2.282179 12 6 0 -0.991733 0.828367 1.392865 13 1 0 -1.723600 1.220731 2.153303 14 1 0 0.006844 1.267262 1.663991 15 6 0 0.305783 -0.722653 -1.084974 16 1 0 -0.057848 -1.398759 -1.865069 17 6 0 0.273426 0.670067 -1.103096 18 1 0 -0.087721 1.293063 -1.930617 19 8 0 2.084144 0.043283 0.266205 20 6 0 1.460427 -1.120156 -0.231947 21 6 0 1.389708 1.156788 -0.247413 22 8 0 1.956020 -2.182816 0.106002 23 8 0 1.803459 2.254283 0.089662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204641 0.8820957 0.6763628 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7320603807 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.497686744297E-01 A.U. after 19 cycles Convg = 0.8749D-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 -0.004911668 0.005032955 0.002748341 2 1 0.000239272 0.000180495 0.000078860 3 6 0.005606245 0.002103578 -0.001242854 4 1 -0.000106036 0.000029109 -0.000264316 5 6 0.006002598 -0.003557114 -0.001733832 6 1 -0.000059844 0.000257464 0.000238646 7 6 -0.001940532 -0.006171463 0.006300575 8 1 -0.000360549 0.001369937 0.000930640 9 6 0.000162574 0.000054323 -0.001731949 10 1 -0.000050749 -0.000042782 -0.000402466 11 1 -0.000307595 -0.000140328 0.000071733 12 6 0.001272002 0.000660266 -0.000964996 13 1 0.000192563 0.000073738 -0.000303421 14 1 0.000367641 0.000141955 0.000761761 15 6 -0.003430499 0.014894556 -0.000934079 16 1 -0.000008787 -0.000919822 0.001030147 17 6 -0.000591373 -0.016582878 -0.008187057 18 1 -0.000324246 0.000838851 0.001320736 19 8 -0.000269170 0.000598745 0.000086964 20 6 0.000209596 0.000961320 0.001674591 21 6 -0.001207836 0.000412478 0.001170929 22 8 0.000045423 -0.000259863 0.000002275 23 8 -0.000529032 0.000064482 -0.000651228 ------------------------------------------------------------------- Cartesian Forces: Max 0.016582878 RMS 0.003462645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012006016 RMS 0.001330665 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04704 -0.00045 0.00163 0.00512 0.00539 Eigenvalues --- 0.00786 0.00896 0.00946 0.01318 0.01511 Eigenvalues --- 0.01576 0.01729 0.02019 0.02126 0.02466 Eigenvalues --- 0.02552 0.02733 0.03054 0.03254 0.03336 Eigenvalues --- 0.03483 0.03809 0.04851 0.04928 0.05017 Eigenvalues --- 0.05709 0.06241 0.06355 0.06703 0.06891 Eigenvalues --- 0.07359 0.09635 0.09867 0.09999 0.10328 Eigenvalues --- 0.11647 0.14508 0.15856 0.16344 0.20787 Eigenvalues --- 0.23936 0.24666 0.25669 0.26187 0.28217 Eigenvalues --- 0.28438 0.30670 0.30816 0.32088 0.32206 Eigenvalues --- 0.32290 0.33303 0.36034 0.36646 0.37016 Eigenvalues --- 0.38159 0.38495 0.41143 0.43497 0.56815 Eigenvalues --- 0.68173 1.18794 1.19561 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.43258 0.43072 0.23413 0.21934 0.19751 R14 D76 D73 D92 D82 1 0.17978 0.15466 -0.15135 -0.14485 0.13877 RFO step: Lambda0=1.037645773D-04 Lambda=-1.74507237D-03. 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)= 0.04380413 RMS(Int)= 0.00133700 Iteration 2 RMS(Cart)= 0.00139724 RMS(Int)= 0.00057675 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00057675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07694 0.00017 0.00000 0.00134 0.00134 2.07828 R2 2.64157 0.00308 0.00000 -0.00649 -0.00693 2.63465 R3 2.63997 -0.00491 0.00000 -0.02092 -0.02119 2.61878 R4 2.07816 0.00010 0.00000 -0.00134 -0.00134 2.07682 R5 2.61956 0.00620 0.00000 0.04045 0.04031 2.65987 R6 2.08101 0.00050 0.00000 0.00343 0.00431 2.08532 R7 2.81743 -0.00115 0.00000 0.00513 0.00527 2.82270 R8 4.13818 0.00160 0.00000 -0.05704 -0.05748 4.08070 R9 4.61189 0.00014 0.00000 -0.07531 -0.07537 4.53652 R10 4.87168 0.00000 0.00000 -0.10416 -0.10448 4.76720 R11 2.08849 -0.00080 0.00000 -0.00446 -0.00400 2.08449 R12 2.81840 -0.00112 0.00000 -0.00801 -0.00769 2.81072 R13 4.07473 0.00255 0.00000 -0.02364 -0.02461 4.05012 R14 4.52227 0.00144 0.00000 -0.12696 -0.12690 4.39537 R15 4.82383 0.00037 0.00000 -0.06698 -0.06666 4.75717 R16 2.12392 -0.00008 0.00000 -0.00123 -0.00123 2.12269 R17 2.12852 -0.00019 0.00000 -0.00004 -0.00004 2.12848 R18 2.87854 0.00006 0.00000 0.00096 0.00157 2.88011 R19 2.12781 -0.00012 0.00000 -0.00107 -0.00107 2.12673 R20 2.12398 -0.00019 0.00000 0.00017 0.00017 2.12415 R21 2.06828 -0.00146 0.00000 -0.00905 -0.00848 2.05980 R22 2.63279 0.01201 0.00000 0.07063 0.07048 2.70328 R23 2.81491 0.00049 0.00000 -0.00677 -0.00669 2.80822 R24 2.07297 -0.00230 0.00000 -0.01508 -0.01439 2.05858 R25 2.81257 0.00133 0.00000 0.00079 0.00072 2.81329 R26 2.66630 0.00091 0.00000 -0.00429 -0.00426 2.66204 R27 2.66307 0.00169 0.00000 -0.00261 -0.00269 2.66038 R28 2.30598 -0.00025 0.00000 0.00042 0.00042 2.30641 R29 2.30617 -0.00006 0.00000 0.00093 0.00093 2.30710 A1 2.10051 -0.00036 0.00000 0.00319 0.00336 2.10387 A2 2.10667 -0.00062 0.00000 0.00697 0.00705 2.11372 A3 2.06104 0.00110 0.00000 -0.01044 -0.01077 2.05027 A4 2.09859 0.00031 0.00000 0.00480 0.00469 2.10328 A5 2.06350 -0.00068 0.00000 0.00203 0.00180 2.06531 A6 2.11014 0.00037 0.00000 -0.00942 -0.00929 2.10085 A7 2.10276 0.00050 0.00000 0.01717 0.01646 2.11922 A8 2.09053 -0.00034 0.00000 -0.00610 -0.00618 2.08435 A9 1.59535 0.00100 0.00000 0.01643 0.01591 1.61125 A10 1.41245 0.00064 0.00000 -0.01861 -0.01873 1.39372 A11 2.02743 -0.00028 0.00000 -0.01569 -0.01489 2.01254 A12 1.43125 -0.00013 0.00000 0.00147 0.00229 1.43354 A13 1.74690 0.00032 0.00000 0.02800 0.02846 1.77535 A14 2.20786 0.00002 0.00000 0.03878 0.03803 2.24588 A15 2.09391 0.00172 0.00000 -0.00875 -0.00900 2.08491 A16 2.10159 -0.00240 0.00000 -0.01113 -0.01099 2.09059 A17 1.62238 -0.00015 0.00000 0.03912 0.03879 1.66116 A18 1.46635 0.00097 0.00000 0.06248 0.06346 1.52981 A19 2.02222 0.00068 0.00000 0.01868 0.01894 2.04116 A20 1.39806 -0.00047 0.00000 -0.05591 -0.05575 1.34232 A21 1.72403 0.00099 0.00000 -0.01341 -0.01362 1.71041 A22 2.18734 0.00031 0.00000 -0.01129 -0.01318 2.17416 A23 1.92412 -0.00038 0.00000 -0.00250 -0.00192 1.92220 A24 1.86848 -0.00065 0.00000 -0.00269 -0.00282 1.86565 A25 1.98232 0.00171 0.00000 0.00436 0.00359 1.98591 A26 1.85841 0.00032 0.00000 0.00629 0.00618 1.86459 A27 1.91969 -0.00053 0.00000 0.00301 0.00275 1.92244 A28 1.90597 -0.00056 0.00000 -0.00859 -0.00784 1.89813 A29 1.97880 0.00042 0.00000 -0.01103 -0.01148 1.96732 A30 1.87729 -0.00004 0.00000 0.00755 0.00802 1.88532 A31 1.92176 0.00004 0.00000 0.00800 0.00773 1.92950 A32 1.90547 -0.00019 0.00000 0.00947 0.00977 1.91525 A33 1.92262 -0.00023 0.00000 -0.00703 -0.00697 1.91565 A34 1.85301 -0.00003 0.00000 -0.00625 -0.00635 1.84666 A35 1.86537 -0.00081 0.00000 0.00047 -0.00077 1.86460 A36 1.72717 0.00099 0.00000 -0.03132 -0.03034 1.69683 A37 1.31592 0.00013 0.00000 0.01580 0.01693 1.33284 A38 2.30166 -0.00068 0.00000 0.01055 0.00771 2.30937 A39 1.54016 0.00059 0.00000 -0.06035 -0.05951 1.48065 A40 2.21496 -0.00001 0.00000 -0.00567 -0.00460 2.21036 A41 2.09538 0.00088 0.00000 0.02825 0.02688 2.12226 A42 1.86733 -0.00068 0.00000 -0.00190 -0.00232 1.86501 A43 1.89115 -0.00136 0.00000 -0.01971 -0.02028 1.87087 A44 1.75418 0.00134 0.00000 0.05859 0.05875 1.81293 A45 2.33391 -0.00150 0.00000 -0.01459 -0.01695 2.31696 A46 1.26607 0.00004 0.00000 -0.08007 -0.08020 1.18587 A47 1.59105 0.00177 0.00000 0.08486 0.08572 1.67677 A48 2.19590 0.00128 0.00000 0.01924 0.01902 2.21493 A49 1.87759 -0.00185 0.00000 -0.02249 -0.02235 1.85524 A50 2.08852 0.00067 0.00000 0.01658 0.01649 2.10501 A51 1.88076 0.00233 0.00000 0.00540 0.00498 1.88574 A52 1.90160 0.00005 0.00000 0.00502 0.00484 1.90643 A53 2.35434 0.00007 0.00000 -0.00292 -0.00287 2.35147 A54 2.02725 -0.00012 0.00000 -0.00214 -0.00207 2.02517 A55 1.89730 0.00016 0.00000 0.01381 0.01337 1.91067 A56 2.35629 0.00001 0.00000 -0.00826 -0.00808 2.34821 A57 2.02957 -0.00017 0.00000 -0.00546 -0.00528 2.02429 D1 0.01222 -0.00030 0.00000 -0.00342 -0.00376 0.00846 D2 -2.97234 -0.00031 0.00000 0.01590 0.01591 -2.95643 D3 2.97010 0.00043 0.00000 -0.00441 -0.00519 2.96491 D4 -0.01446 0.00042 0.00000 0.01491 0.01448 0.00002 D5 0.02669 -0.00003 0.00000 0.01067 0.01065 0.03734 D6 -2.72845 0.00039 0.00000 0.02784 0.02747 -2.70098 D7 1.76627 -0.00052 0.00000 -0.01350 -0.01400 1.75228 D8 1.33713 0.00006 0.00000 -0.00522 -0.00469 1.33245 D9 -2.93050 -0.00079 0.00000 0.01208 0.01250 -2.91800 D10 0.59754 -0.00036 0.00000 0.02925 0.02932 0.62686 D11 -1.19093 -0.00128 0.00000 -0.01208 -0.01214 -1.20306 D12 -1.62007 -0.00069 0.00000 -0.00380 -0.00283 -1.62290 D13 2.96143 -0.00018 0.00000 -0.03294 -0.03343 2.92800 D14 -0.57655 -0.00002 0.00000 -0.03227 -0.03223 -0.60879 D15 1.20328 0.00063 0.00000 -0.02607 -0.02678 1.17650 D16 1.65361 0.00023 0.00000 -0.00812 -0.00896 1.64465 D17 -0.02205 -0.00018 0.00000 -0.01483 -0.01510 -0.03715 D18 2.72315 -0.00003 0.00000 -0.01416 -0.01390 2.70925 D19 -1.78019 0.00062 0.00000 -0.00796 -0.00845 -1.78864 D20 -1.32987 0.00022 0.00000 0.00999 0.00937 -1.32050 D21 -2.72951 -0.00066 0.00000 -0.06758 -0.06726 -2.79677 D22 1.53905 -0.00049 0.00000 -0.07225 -0.07202 1.46704 D23 -0.56612 -0.00039 0.00000 -0.06233 -0.06246 -0.62858 D24 0.78239 -0.00042 0.00000 -0.05812 -0.05808 0.72431 D25 -1.23223 -0.00025 0.00000 -0.06279 -0.06284 -1.29508 D26 2.94577 -0.00015 0.00000 -0.05286 -0.05328 2.89249 D27 -1.02779 0.00062 0.00000 -0.03293 -0.03299 -1.06078 D28 -3.04242 0.00080 0.00000 -0.03760 -0.03775 -3.08016 D29 1.13559 0.00089 0.00000 -0.02768 -0.02819 1.10741 D30 -0.95999 -0.00002 0.00000 -0.07135 -0.07229 -1.03227 D31 -2.97461 0.00016 0.00000 -0.07602 -0.07705 -3.05166 D32 1.20340 0.00025 0.00000 -0.06609 -0.06749 1.13591 D33 1.08767 0.00065 0.00000 0.06516 0.06533 1.15300 D34 3.02349 0.00007 0.00000 0.05118 0.05119 3.07468 D35 -1.01712 0.00073 0.00000 0.06403 0.06350 -0.95362 D36 0.91870 0.00015 0.00000 0.05005 0.04936 0.96806 D37 0.55680 -0.00029 0.00000 -0.00294 -0.00276 0.55404 D38 -1.55165 -0.00028 0.00000 -0.01316 -0.01334 -1.56499 D39 2.71964 -0.00025 0.00000 -0.01411 -0.01438 2.70526 D40 -2.96562 0.00013 0.00000 -0.00794 -0.00747 -2.97309 D41 1.20911 0.00013 0.00000 -0.01816 -0.01804 1.19107 D42 -0.80278 0.00017 0.00000 -0.01910 -0.01908 -0.82187 D43 -1.16572 -0.00014 0.00000 -0.03829 -0.03754 -1.20326 D44 3.00901 -0.00013 0.00000 -0.04851 -0.04811 2.96090 D45 0.99712 -0.00010 0.00000 -0.04946 -0.04916 0.94797 D46 -1.28513 0.00019 0.00000 -0.07550 -0.07538 -1.36051 D47 2.88960 0.00019 0.00000 -0.08571 -0.08595 2.80365 D48 0.87771 0.00023 0.00000 -0.08666 -0.08699 0.79072 D49 -0.98760 0.00089 0.00000 0.07479 0.07384 -0.91376 D50 -2.95378 0.00282 0.00000 0.08077 0.08051 -2.87327 D51 1.13107 -0.00144 0.00000 0.06963 0.06858 1.19965 D52 -0.83511 0.00048 0.00000 0.07561 0.07524 -0.75986 D53 0.00456 -0.00049 0.00000 0.03719 0.03656 0.04112 D54 2.09703 -0.00040 0.00000 0.04622 0.04603 2.14306 D55 -2.15782 -0.00068 0.00000 0.04017 0.04002 -2.11780 D56 2.17034 -0.00014 0.00000 0.03944 0.03883 2.20917 D57 -2.02037 -0.00005 0.00000 0.04846 0.04830 -1.97208 D58 0.00797 -0.00033 0.00000 0.04242 0.04229 0.05026 D59 -2.07936 -0.00038 0.00000 0.04378 0.04329 -2.03608 D60 0.01311 -0.00029 0.00000 0.05280 0.05276 0.06586 D61 2.04145 -0.00056 0.00000 0.04676 0.04675 2.08820 D62 -0.06116 0.00068 0.00000 -0.06340 -0.06285 -0.12402 D63 -0.08831 0.00116 0.00000 -0.11076 -0.10988 -0.19819 D64 -1.83826 0.00103 0.00000 0.01371 0.01450 -1.82376 D65 1.82131 0.00078 0.00000 -0.01532 -0.01486 1.80645 D66 -0.09417 0.00000 0.00000 -0.11119 -0.11157 -0.20574 D67 -0.12131 0.00047 0.00000 -0.15854 -0.15860 -0.27991 D68 -1.87127 0.00034 0.00000 -0.03407 -0.03421 -1.90548 D69 1.78830 0.00010 0.00000 -0.06310 -0.06357 1.72473 D70 1.72912 -0.00047 0.00000 -0.08039 -0.08029 1.64883 D71 1.70198 0.00001 0.00000 -0.12774 -0.12732 1.57466 D72 -0.04798 -0.00012 0.00000 -0.00327 -0.00293 -0.05091 D73 -2.67159 -0.00037 0.00000 -0.03230 -0.03229 -2.70389 D74 -1.89797 0.00017 0.00000 -0.02780 -0.02780 -1.92576 D75 -1.92511 0.00065 0.00000 -0.07515 -0.07483 -1.99994 D76 2.60812 0.00052 0.00000 0.04932 0.04956 2.65768 D77 -0.01549 0.00027 0.00000 0.02029 0.02020 0.00470 D78 -1.91522 0.00012 0.00000 0.02256 0.02281 -1.89241 D79 1.23007 0.00035 0.00000 0.03616 0.03626 1.26633 D80 -2.31179 0.00009 0.00000 0.02324 0.02360 -2.28819 D81 0.83350 0.00032 0.00000 0.03683 0.03705 0.87056 D82 2.71491 -0.00024 0.00000 0.04820 0.04926 2.76417 D83 -0.42298 -0.00001 0.00000 0.06179 0.06271 -0.36027 D84 0.01903 -0.00058 0.00000 0.01042 0.00990 0.02893 D85 -3.11886 -0.00035 0.00000 0.02401 0.02335 -3.09551 D86 1.98368 -0.00145 0.00000 -0.04901 -0.04985 1.93384 D87 -1.15071 -0.00115 0.00000 -0.06406 -0.06478 -1.21549 D88 2.39858 -0.00139 0.00000 -0.02782 -0.02821 2.37037 D89 -0.73581 -0.00109 0.00000 -0.04287 -0.04315 -0.77896 D90 0.00713 0.00011 0.00000 -0.04456 -0.04410 -0.03698 D91 -3.12727 0.00041 0.00000 -0.05961 -0.05904 3.09688 D92 -2.65416 -0.00040 0.00000 -0.07341 -0.07313 -2.72729 D93 0.49463 -0.00010 0.00000 -0.08846 -0.08807 0.40656 D94 -0.01449 0.00061 0.00000 -0.03836 -0.03773 -0.05222 D95 3.12418 0.00043 0.00000 -0.04910 -0.04837 3.07581 D96 0.00490 -0.00047 0.00000 0.05048 0.05046 0.05536 D97 3.14081 -0.00071 0.00000 0.06232 0.06227 -3.08010 Item Value Threshold Converged? Maximum Force 0.012006 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.193757 0.001800 NO RMS Displacement 0.043395 0.001200 NO Predicted change in Energy=-1.051077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103679 0.750227 -0.757675 2 1 0 2.697807 1.341412 -1.469733 3 6 0 2.145997 -0.643061 -0.784849 4 1 0 2.779898 -1.167905 -1.513216 5 6 0 1.131778 1.345026 0.031035 6 1 0 0.899836 2.420443 -0.054961 7 6 0 1.206493 -1.355054 -0.015710 8 1 0 1.086016 -2.439961 -0.174486 9 6 0 0.751002 0.711432 1.329005 10 1 0 -0.255519 1.083948 1.660525 11 1 0 1.497506 1.062342 2.095976 12 6 0 0.762001 -0.812256 1.295800 13 1 0 1.457549 -1.204647 2.088775 14 1 0 -0.257178 -1.205480 1.560648 15 6 0 -0.457497 0.673747 -1.267679 16 1 0 -0.021540 1.265086 -2.072882 17 6 0 -0.490710 -0.753572 -1.178103 18 1 0 -0.126114 -1.464171 -1.918919 19 8 0 -2.262626 0.095538 0.139065 20 6 0 -1.591638 1.183124 -0.453678 21 6 0 -1.653936 -1.090887 -0.312401 22 8 0 -2.049560 2.289156 -0.215738 23 8 0 -2.168430 -2.132419 0.063117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099780 0.000000 3 C 1.394195 2.170643 0.000000 4 H 2.169642 2.511036 1.099004 0.000000 5 C 1.385800 2.169047 2.376299 3.378733 0.000000 6 H 2.175470 2.529544 3.386844 4.305507 1.103502 7 C 2.405756 3.407217 1.407543 2.180173 2.701517 8 H 3.398977 4.309793 2.173696 2.505905 3.790839 9 C 2.487062 3.466968 2.872115 3.965672 1.493707 10 H 3.394831 4.311258 3.837929 4.935305 2.155921 11 H 2.933971 3.772650 3.409999 4.432246 2.116046 12 C 2.908300 4.004223 2.504630 3.476919 2.527890 13 H 3.513017 4.547926 3.007832 3.837225 3.292606 14 H 3.843573 4.939818 3.404838 4.321329 3.282376 15 C 2.612581 3.231493 2.957244 3.732654 2.159414 16 H 2.551746 2.786478 3.162004 3.752430 2.400625 17 C 3.028040 3.826310 2.668161 3.313737 2.915235 18 H 3.350227 4.005944 2.668862 2.949114 3.643652 19 O 4.505261 5.361560 4.564548 5.454665 3.618683 20 C 3.732986 4.410982 4.173074 5.075460 2.770949 21 C 4.208045 5.117926 3.855288 4.594211 3.716426 22 O 4.462219 5.000822 5.150193 6.079342 3.327641 23 O 5.218646 6.172309 4.642361 5.282146 4.794270 6 7 8 9 10 6 H 0.000000 7 C 3.788134 0.000000 8 H 4.865438 1.103063 0.000000 9 C 2.204140 2.507208 3.507706 0.000000 10 H 2.462510 3.300905 4.193438 1.123280 0.000000 11 H 2.613078 3.222997 4.194098 1.126344 1.806428 12 C 3.506265 1.487367 2.217240 1.524089 2.182650 13 H 4.248285 2.124737 2.605070 2.178949 2.890617 14 H 4.134754 2.156295 2.517698 2.178218 2.291606 15 C 2.522695 2.907287 3.643169 2.864378 2.963687 16 H 2.501158 3.550374 4.307895 3.532165 3.745115 17 C 3.642724 2.143230 2.517384 3.158113 3.389632 18 H 4.429124 2.325930 2.337621 4.006444 4.395688 19 O 3.929885 3.763370 4.211944 3.298065 2.705600 20 C 2.810227 3.803117 4.513815 2.981345 2.502979 21 C 4.349422 2.887881 3.057181 3.424367 3.252371 22 O 2.956691 4.891029 5.674336 3.566314 2.862075 23 O 5.491517 3.464190 3.277569 4.267674 4.068901 11 12 13 14 15 11 H 0.000000 12 C 2.166880 0.000000 13 H 2.267353 1.125419 0.000000 14 H 2.916935 1.124053 1.794215 0.000000 15 C 3.909887 3.204185 4.296690 3.401625 0.000000 16 H 4.441619 4.034514 5.060304 4.400200 1.089997 17 C 4.239120 2.773612 3.830362 2.785590 1.430512 18 H 5.013860 3.398258 4.317054 3.491630 2.259340 19 O 4.347735 3.363107 4.396765 2.781252 2.360454 20 C 4.007261 3.547088 4.632824 3.397605 1.486048 21 C 4.513121 2.915595 3.931911 2.339311 2.336226 22 O 4.408036 4.450661 5.460518 4.310529 2.500158 23 O 5.270494 3.442349 4.255793 2.598980 3.545825 16 17 18 19 20 16 H 0.000000 17 C 2.257373 0.000000 18 H 2.735596 1.089353 0.000000 19 O 3.359021 2.365503 3.351518 0.000000 20 C 2.256933 2.342568 3.361973 1.408692 0.000000 21 C 3.363722 1.488730 2.248217 1.407811 2.279247 22 O 2.934378 3.551669 4.548399 2.232318 1.220498 23 O 4.551338 2.501318 2.923368 2.231240 3.404790 21 22 23 21 C 0.000000 22 O 3.404491 0.000000 23 O 1.220863 4.431954 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 2.276509 0.836105 -0.584640 2 1 0 2.848593 1.493625 -1.255388 3 6 0 2.354607 -0.549792 -0.714908 4 1 0 2.995173 -1.002628 -1.484600 5 6 0 1.296814 1.345291 0.252837 6 1 0 1.036349 2.417603 0.248151 7 6 0 1.440925 -1.341095 0.006342 8 1 0 1.347106 -2.414179 -0.231221 9 6 0 0.944467 0.608011 1.503209 10 1 0 -0.068274 0.928333 1.868596 11 1 0 1.688641 0.921152 2.288574 12 6 0 0.994577 -0.908272 1.357526 13 1 0 1.707281 -1.339418 2.114317 14 1 0 -0.011618 -1.346770 1.599984 15 6 0 -0.286398 0.729593 -1.080364 16 1 0 0.126718 1.389935 -1.842845 17 6 0 -0.281851 -0.700825 -1.096169 18 1 0 0.094202 -1.345060 -1.890042 19 8 0 -2.062996 0.001810 0.292871 20 6 0 -1.425830 1.147461 -0.222798 21 6 0 -1.427979 -1.131631 -0.249343 22 8 0 -1.910013 2.220465 0.099453 23 8 0 -1.911893 -2.211235 0.051968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245206 0.8778684 0.6723801 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5632908199 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.483676135729E-01 A.U. after 19 cycles Convg = 0.6350D-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 0.007647050 -0.008638869 -0.007477701 2 1 0.000592053 -0.000023847 0.000327758 3 6 -0.004750473 -0.005048735 0.004160797 4 1 0.000301243 -0.000239083 0.000426250 5 6 -0.013137025 0.006393672 0.008957251 6 1 0.001954143 0.000236892 0.000312750 7 6 0.002952964 0.004611932 -0.006819500 8 1 0.000967247 0.000240754 0.002335998 9 6 0.001387604 0.000060506 -0.000295007 10 1 -0.000237807 -0.000374458 -0.000440124 11 1 -0.000681432 0.000484184 0.000268235 12 6 0.000525903 0.001766316 0.000405187 13 1 0.000784252 0.000882700 -0.000188386 14 1 0.000435844 -0.000677761 0.000561074 15 6 0.002626181 -0.016242132 0.007893054 16 1 -0.002772116 -0.000691596 -0.002895879 17 6 0.003544390 0.017866328 0.000974213 18 1 -0.002963691 0.000641566 -0.005037082 19 8 -0.000973084 0.000144527 -0.000701665 20 6 -0.000105435 -0.000980301 -0.002858339 21 6 0.001283654 -0.001028170 -0.001223465 22 8 0.000560245 0.000878881 0.001051266 23 8 0.000058292 -0.000263306 0.000263315 ------------------------------------------------------------------- Cartesian Forces: Max 0.017866328 RMS 0.004470352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013042585 RMS 0.001727925 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.04786 -0.00320 0.00164 0.00515 0.00605 Eigenvalues --- 0.00773 0.00906 0.01170 0.01358 0.01518 Eigenvalues --- 0.01599 0.01739 0.02023 0.02135 0.02478 Eigenvalues --- 0.02544 0.02746 0.03048 0.03254 0.03335 Eigenvalues --- 0.03482 0.03804 0.04865 0.04934 0.05009 Eigenvalues --- 0.05737 0.06256 0.06358 0.06704 0.06932 Eigenvalues --- 0.07390 0.09631 0.09892 0.09975 0.10359 Eigenvalues --- 0.11647 0.14519 0.15882 0.16454 0.21153 Eigenvalues --- 0.23718 0.24608 0.25588 0.26179 0.28333 Eigenvalues --- 0.28639 0.30721 0.30898 0.32197 0.32290 Eigenvalues --- 0.32826 0.33336 0.36048 0.36645 0.37030 Eigenvalues --- 0.38282 0.38539 0.41115 0.43521 0.56939 Eigenvalues --- 0.68324 1.18792 1.19562 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.43927 -0.42716 -0.24586 -0.22134 -0.20511 R14 D76 D73 D92 D82 1 -0.19531 -0.14928 0.14605 0.13323 -0.13099 RFO step: Lambda0=9.526425918D-05 Lambda=-3.31067432D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.04276989 RMS(Int)= 0.00150804 Iteration 2 RMS(Cart)= 0.00130325 RMS(Int)= 0.00068025 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00068025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07828 0.00009 0.00000 -0.00163 -0.00163 2.07665 R2 2.63465 -0.00336 0.00000 -0.00151 -0.00263 2.63202 R3 2.61878 0.01135 0.00000 0.04218 0.04183 2.66061 R4 2.07682 0.00001 0.00000 0.00204 0.00204 2.07885 R5 2.65987 -0.00909 0.00000 -0.04038 -0.04107 2.61880 R6 2.08532 -0.00099 0.00000 -0.00198 -0.00130 2.08402 R7 2.82270 -0.00243 0.00000 -0.00523 -0.00502 2.81768 R8 4.08070 -0.00100 0.00000 -0.04669 -0.04665 4.03405 R9 4.53652 0.00081 0.00000 0.00126 0.00114 4.53766 R10 4.76720 0.00069 0.00000 -0.02219 -0.02260 4.74460 R11 2.08449 -0.00112 0.00000 0.00038 0.00107 2.08556 R12 2.81072 0.00168 0.00000 0.00555 0.00631 2.81702 R13 4.05012 -0.00029 0.00000 0.12400 0.12291 4.17303 R14 4.39537 0.00139 0.00000 0.12372 0.12432 4.51969 R15 4.75717 0.00087 0.00000 0.11787 0.11741 4.87458 R16 2.12269 -0.00004 0.00000 -0.00034 -0.00034 2.12235 R17 2.12848 -0.00012 0.00000 0.00078 0.00078 2.12926 R18 2.88011 -0.00140 0.00000 0.00036 0.00157 2.88168 R19 2.12673 0.00004 0.00000 0.00079 0.00079 2.12752 R20 2.12415 -0.00003 0.00000 -0.00064 -0.00064 2.12351 R21 2.05980 0.00040 0.00000 0.01178 0.01253 2.07233 R22 2.70328 -0.01304 0.00000 -0.06869 -0.06869 2.63459 R23 2.80822 -0.00095 0.00000 0.00505 0.00508 2.81331 R24 2.05858 0.00226 0.00000 0.01491 0.01561 2.07419 R25 2.81329 -0.00065 0.00000 0.00057 0.00055 2.81384 R26 2.66204 -0.00108 0.00000 0.00100 0.00101 2.66306 R27 2.66038 -0.00078 0.00000 0.00769 0.00765 2.66802 R28 2.30641 0.00079 0.00000 -0.00007 -0.00007 2.30634 R29 2.30710 0.00028 0.00000 -0.00044 -0.00044 2.30666 A1 2.10387 0.00035 0.00000 0.00327 0.00316 2.10703 A2 2.11372 0.00092 0.00000 -0.00066 -0.00063 2.11309 A3 2.05027 -0.00133 0.00000 -0.00225 -0.00223 2.04804 A4 2.10328 0.00003 0.00000 -0.00373 -0.00367 2.09961 A5 2.06531 0.00028 0.00000 0.00085 0.00056 2.06587 A6 2.10085 -0.00034 0.00000 0.00398 0.00410 2.10495 A7 2.11922 -0.00020 0.00000 -0.00695 -0.00772 2.11150 A8 2.08435 -0.00045 0.00000 -0.01769 -0.01702 2.06733 A9 1.61125 -0.00136 0.00000 -0.02228 -0.02152 1.58974 A10 1.39372 -0.00072 0.00000 -0.04455 -0.04358 1.35014 A11 2.01254 0.00055 0.00000 0.01249 0.01204 2.02459 A12 1.43354 0.00046 0.00000 0.02794 0.02725 1.46079 A13 1.77535 0.00045 0.00000 0.04269 0.04176 1.81711 A14 2.24588 0.00045 0.00000 0.04767 0.04534 2.29122 A15 2.08491 -0.00154 0.00000 0.00758 0.00652 2.09142 A16 2.09059 0.00221 0.00000 0.01413 0.01461 2.10520 A17 1.66116 0.00115 0.00000 -0.00120 -0.00103 1.66014 A18 1.52981 -0.00049 0.00000 0.03059 0.03035 1.56016 A19 2.04116 -0.00106 0.00000 -0.01370 -0.01329 2.02787 A20 1.34232 0.00129 0.00000 -0.00830 -0.00818 1.33414 A21 1.71041 -0.00117 0.00000 -0.02283 -0.02316 1.68725 A22 2.17416 -0.00062 0.00000 -0.04424 -0.04522 2.12893 A23 1.92220 0.00033 0.00000 0.00862 0.00891 1.93111 A24 1.86565 0.00091 0.00000 -0.00623 -0.00585 1.85980 A25 1.98591 -0.00205 0.00000 -0.00248 -0.00360 1.98231 A26 1.86459 -0.00041 0.00000 -0.00144 -0.00161 1.86298 A27 1.92244 0.00065 0.00000 0.00079 0.00097 1.92341 A28 1.89813 0.00067 0.00000 0.00044 0.00092 1.89905 A29 1.96732 0.00079 0.00000 -0.00020 -0.00059 1.96673 A30 1.88532 -0.00045 0.00000 0.00129 0.00132 1.88664 A31 1.92950 0.00005 0.00000 0.00014 0.00034 1.92984 A32 1.91525 0.00014 0.00000 -0.00187 -0.00143 1.91381 A33 1.91565 -0.00073 0.00000 0.00314 0.00296 1.91860 A34 1.84666 0.00018 0.00000 -0.00274 -0.00281 1.84386 A35 1.86460 0.00130 0.00000 0.03348 0.03223 1.89683 A36 1.69683 -0.00138 0.00000 -0.04986 -0.04900 1.64783 A37 1.33284 0.00031 0.00000 0.03650 0.03578 1.36863 A38 2.30937 0.00110 0.00000 0.03025 0.02816 2.33753 A39 1.48065 -0.00103 0.00000 -0.06978 -0.06879 1.41186 A40 2.21036 -0.00088 0.00000 -0.00640 -0.00549 2.20487 A41 2.12226 -0.00139 0.00000 -0.01325 -0.01389 2.10837 A42 1.86501 0.00178 0.00000 0.01460 0.01444 1.87945 A43 1.87087 0.00078 0.00000 -0.03055 -0.03208 1.83879 A44 1.81293 -0.00053 0.00000 0.04213 0.04339 1.85632 A45 2.31696 0.00047 0.00000 -0.04560 -0.04699 2.26997 A46 1.18587 0.00128 0.00000 -0.00683 -0.00606 1.17980 A47 1.67677 -0.00136 0.00000 0.05435 0.05552 1.73229 A48 2.21493 -0.00097 0.00000 0.01251 0.01366 2.22858 A49 1.85524 0.00110 0.00000 0.00843 0.00854 1.86378 A50 2.10501 -0.00058 0.00000 -0.02860 -0.02962 2.07539 A51 1.88574 -0.00271 0.00000 -0.00775 -0.00781 1.87793 A52 1.90643 -0.00020 0.00000 -0.01052 -0.01061 1.89583 A53 2.35147 -0.00007 0.00000 0.00289 0.00291 2.35438 A54 2.02517 0.00027 0.00000 0.00776 0.00779 2.03296 A55 1.91067 0.00000 0.00000 -0.00657 -0.00685 1.90382 A56 2.34821 -0.00005 0.00000 0.00523 0.00517 2.35338 A57 2.02429 0.00004 0.00000 0.00116 0.00114 2.02543 D1 0.00846 0.00016 0.00000 -0.01196 -0.01193 -0.00347 D2 -2.95643 0.00038 0.00000 -0.01939 -0.01880 -2.97523 D3 2.96491 -0.00018 0.00000 -0.00986 -0.01022 2.95468 D4 0.00002 0.00005 0.00000 -0.01729 -0.01709 -0.01707 D5 0.03734 0.00019 0.00000 -0.00592 -0.00579 0.03155 D6 -2.70098 0.00035 0.00000 0.02622 0.02600 -2.67498 D7 1.75228 0.00072 0.00000 -0.00684 -0.00662 1.74566 D8 1.33245 0.00034 0.00000 0.00028 0.00076 1.33321 D9 -2.91800 0.00059 0.00000 -0.00847 -0.00793 -2.92593 D10 0.62686 0.00075 0.00000 0.02367 0.02386 0.65073 D11 -1.20306 0.00112 0.00000 -0.00939 -0.00876 -1.21182 D12 -1.62290 0.00074 0.00000 -0.00227 -0.00137 -1.62427 D13 2.92800 0.00067 0.00000 -0.00719 -0.00792 2.92007 D14 -0.60879 -0.00067 0.00000 0.01247 0.01230 -0.59649 D15 1.17650 -0.00086 0.00000 -0.01195 -0.01248 1.16402 D16 1.64465 -0.00086 0.00000 -0.01429 -0.01535 1.62930 D17 -0.03715 0.00085 0.00000 -0.01380 -0.01399 -0.05114 D18 2.70925 -0.00049 0.00000 0.00586 0.00623 2.71548 D19 -1.78864 -0.00067 0.00000 -0.01856 -0.01855 -1.80720 D20 -1.32050 -0.00068 0.00000 -0.02090 -0.02141 -1.34192 D21 -2.79677 0.00101 0.00000 -0.03253 -0.03212 -2.82889 D22 1.46704 0.00082 0.00000 -0.03181 -0.03152 1.43551 D23 -0.62858 0.00061 0.00000 -0.02659 -0.02654 -0.65512 D24 0.72431 0.00131 0.00000 0.00156 0.00213 0.72644 D25 -1.29508 0.00112 0.00000 0.00228 0.00273 -1.29235 D26 2.89249 0.00090 0.00000 0.00750 0.00772 2.90021 D27 -1.06078 -0.00047 0.00000 -0.03849 -0.03821 -1.09899 D28 -3.08016 -0.00066 0.00000 -0.03777 -0.03761 -3.11777 D29 1.10741 -0.00088 0.00000 -0.03255 -0.03262 1.07478 D30 -1.03227 -0.00013 0.00000 -0.07975 -0.08093 -1.11320 D31 -3.05166 -0.00032 0.00000 -0.07903 -0.08033 -3.13199 D32 1.13591 -0.00054 0.00000 -0.07381 -0.07534 1.06057 D33 1.15300 -0.00166 0.00000 0.06408 0.06564 1.21864 D34 3.07468 0.00006 0.00000 0.06960 0.06989 -3.13861 D35 -0.95362 -0.00091 0.00000 0.08103 0.08241 -0.87121 D36 0.96806 0.00081 0.00000 0.08655 0.08666 1.05473 D37 0.55404 0.00188 0.00000 -0.01566 -0.01569 0.53835 D38 -1.56499 0.00152 0.00000 -0.01407 -0.01442 -1.57941 D39 2.70526 0.00154 0.00000 -0.01160 -0.01200 2.69326 D40 -2.97309 0.00045 0.00000 0.00803 0.00794 -2.96515 D41 1.19107 0.00009 0.00000 0.00962 0.00920 1.20027 D42 -0.82187 0.00010 0.00000 0.01209 0.01162 -0.81024 D43 -1.20326 0.00067 0.00000 -0.00389 -0.00369 -1.20695 D44 2.96090 0.00031 0.00000 -0.00230 -0.00243 2.95847 D45 0.94797 0.00033 0.00000 0.00016 -0.00001 0.94796 D46 -1.36051 0.00107 0.00000 -0.03652 -0.03480 -1.39531 D47 2.80365 0.00071 0.00000 -0.03493 -0.03353 2.77011 D48 0.79072 0.00073 0.00000 -0.03246 -0.03111 0.75960 D49 -0.91376 -0.00235 0.00000 0.05342 0.05236 -0.86140 D50 -2.87327 -0.00366 0.00000 0.03766 0.03746 -2.83582 D51 1.19965 -0.00004 0.00000 0.06333 0.06286 1.26251 D52 -0.75986 -0.00135 0.00000 0.04757 0.04796 -0.71191 D53 0.04112 0.00041 0.00000 0.03256 0.03267 0.07379 D54 2.14306 0.00045 0.00000 0.03276 0.03296 2.17602 D55 -2.11780 0.00034 0.00000 0.03018 0.03045 -2.08735 D56 2.20917 -0.00017 0.00000 0.04272 0.04253 2.25170 D57 -1.97208 -0.00013 0.00000 0.04292 0.04283 -1.92925 D58 0.05026 -0.00024 0.00000 0.04034 0.04031 0.09057 D59 -2.03608 0.00010 0.00000 0.04168 0.04168 -1.99440 D60 0.06586 0.00013 0.00000 0.04189 0.04197 0.10783 D61 2.08820 0.00002 0.00000 0.03930 0.03945 2.12765 D62 -0.12402 -0.00093 0.00000 -0.08034 -0.08021 -0.20423 D63 -0.19819 -0.00022 0.00000 -0.10209 -0.10047 -0.29866 D64 -1.82376 -0.00168 0.00000 -0.06678 -0.06610 -1.88986 D65 1.80645 -0.00071 0.00000 -0.04206 -0.04150 1.76495 D66 -0.20574 0.00018 0.00000 -0.11504 -0.11620 -0.32194 D67 -0.27991 0.00089 0.00000 -0.13679 -0.13646 -0.41637 D68 -1.90548 -0.00058 0.00000 -0.10148 -0.10209 -2.00757 D69 1.72473 0.00040 0.00000 -0.07676 -0.07749 1.64724 D70 1.64883 0.00083 0.00000 -0.02875 -0.02920 1.61963 D71 1.57466 0.00154 0.00000 -0.05050 -0.04945 1.52521 D72 -0.05091 0.00007 0.00000 -0.01519 -0.01508 -0.06600 D73 -2.70389 0.00105 0.00000 0.00953 0.00951 -2.69437 D74 -1.92576 -0.00057 0.00000 -0.04325 -0.04355 -1.96932 D75 -1.99994 0.00014 0.00000 -0.06500 -0.06380 -2.06374 D76 2.65768 -0.00132 0.00000 -0.02969 -0.02944 2.62824 D77 0.00470 -0.00035 0.00000 -0.00497 -0.00484 -0.00014 D78 -1.89241 -0.00081 0.00000 0.00123 0.00241 -1.89000 D79 1.26633 -0.00097 0.00000 -0.00960 -0.00873 1.25760 D80 -2.28819 -0.00058 0.00000 0.01107 0.01186 -2.27633 D81 0.87056 -0.00074 0.00000 0.00023 0.00072 0.87128 D82 2.76417 -0.00070 0.00000 0.01032 0.01063 2.77480 D83 -0.36027 -0.00085 0.00000 -0.00051 -0.00051 -0.36078 D84 0.02893 0.00051 0.00000 0.02236 0.02205 0.05098 D85 -3.09551 0.00036 0.00000 0.01152 0.01091 -3.08460 D86 1.93384 0.00115 0.00000 -0.02683 -0.02749 1.90635 D87 -1.21549 0.00067 0.00000 -0.05809 -0.05857 -1.27406 D88 2.37037 0.00039 0.00000 -0.03207 -0.03169 2.33868 D89 -0.77896 -0.00010 0.00000 -0.06333 -0.06277 -0.84173 D90 -0.03698 0.00007 0.00000 -0.01390 -0.01382 -0.05079 D91 3.09688 -0.00041 0.00000 -0.04516 -0.04490 3.05198 D92 -2.72729 0.00115 0.00000 -0.00412 -0.00520 -2.73249 D93 0.40656 0.00066 0.00000 -0.03538 -0.03628 0.37029 D94 -0.05222 -0.00035 0.00000 -0.03064 -0.02993 -0.08215 D95 3.07581 -0.00023 0.00000 -0.02208 -0.02113 3.05468 D96 0.05536 0.00013 0.00000 0.02762 0.02717 0.08253 D97 -3.08010 0.00051 0.00000 0.05238 0.05167 -3.02843 Item Value Threshold Converged? Maximum Force 0.013043 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.184639 0.001800 NO RMS Displacement 0.043275 0.001200 NO Predicted change in Energy=-1.830183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078144 0.766043 -0.753438 2 1 0 2.657008 1.377335 -1.459733 3 6 0 2.158780 -0.624101 -0.783361 4 1 0 2.803100 -1.126944 -1.519690 5 6 0 1.071501 1.338357 0.047444 6 1 0 0.819571 2.408750 -0.036170 7 6 0 1.265115 -1.352147 -0.014092 8 1 0 1.162609 -2.439422 -0.173232 9 6 0 0.745770 0.690008 1.350049 10 1 0 -0.257098 1.031765 1.722628 11 1 0 1.510108 1.057709 2.091778 12 6 0 0.799114 -0.833267 1.303408 13 1 0 1.502230 -1.212004 2.096939 14 1 0 -0.207792 -1.259865 1.562029 15 6 0 -0.443358 0.630342 -1.279578 16 1 0 0.012972 1.192833 -2.102959 17 6 0 -0.519976 -0.757397 -1.170030 18 1 0 -0.194483 -1.507335 -1.902427 19 8 0 -2.262916 0.157776 0.137488 20 6 0 -1.565866 1.208892 -0.491164 21 6 0 -1.696667 -1.056422 -0.307960 22 8 0 -1.986913 2.336942 -0.291795 23 8 0 -2.266137 -2.075782 0.047779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098915 0.000000 3 C 1.392803 2.170589 0.000000 4 H 2.167050 2.509253 1.100082 0.000000 5 C 1.407936 2.187907 2.392416 3.395887 0.000000 6 H 2.190197 2.542937 3.398523 4.316984 1.102815 7 C 2.386290 3.387819 1.385807 2.164010 2.698163 8 H 3.383763 4.296038 2.158704 2.495347 3.785315 9 C 2.491116 3.467005 2.876616 3.971060 1.491051 10 H 3.413922 4.328840 3.854651 4.953530 2.159957 11 H 2.915988 3.745767 3.393476 4.414435 2.109606 12 C 2.902469 3.996683 2.499409 3.474491 2.523408 13 H 3.516958 4.548418 3.012111 3.844412 3.300044 14 H 3.832909 4.928788 3.392007 4.310467 3.268227 15 C 2.579382 3.194171 2.931038 3.699351 2.134730 16 H 2.503656 2.727400 3.105975 3.675103 2.401228 17 C 3.040501 3.838520 2.709799 3.361794 2.899522 18 H 3.413686 4.080233 2.751410 3.045766 3.674598 19 O 4.473091 5.314518 4.583742 5.482816 3.538392 20 C 3.680178 4.335801 4.161518 5.059828 2.694915 21 C 4.215332 5.119008 3.908629 4.660597 3.677503 22 O 4.382411 4.883742 5.118221 6.037422 3.235144 23 O 5.252685 6.199514 4.730545 5.390215 4.774534 6 7 8 9 10 6 H 0.000000 7 C 3.787260 0.000000 8 H 4.862225 1.103631 0.000000 9 C 2.209326 2.510179 3.505349 0.000000 10 H 2.479652 3.319091 4.202260 1.123102 0.000000 11 H 2.613487 3.209690 4.181022 1.126755 1.805536 12 C 3.507928 1.490704 2.211861 1.524922 2.183958 13 H 4.257468 2.128923 2.602994 2.178928 2.875733 14 H 4.131398 2.159196 2.506090 2.180876 2.297779 15 C 2.510735 2.906991 3.636837 2.886611 3.034645 16 H 2.529955 3.522521 4.270690 3.565542 3.838489 17 C 3.620015 2.208273 2.579516 3.169841 3.411403 18 H 4.454990 2.391719 2.387593 4.036210 4.426282 19 O 3.820833 3.840554 4.310013 3.287213 2.701820 20 C 2.708688 3.847203 4.566820 3.000495 2.577814 21 C 4.291007 2.990981 3.179040 3.429943 3.249026 22 O 2.819016 4.925666 5.722517 3.588259 2.958657 23 O 5.444232 3.605165 3.455051 4.291514 4.061799 11 12 13 14 15 11 H 0.000000 12 C 2.168600 0.000000 13 H 2.269732 1.125836 0.000000 14 H 2.933080 1.123713 1.792371 0.000000 15 C 3.919784 3.218338 4.310501 3.420980 0.000000 16 H 4.455950 4.040598 5.063623 4.415496 1.096627 17 C 4.249145 2.804219 3.868988 2.795367 1.394163 18 H 5.043684 3.423300 4.354421 3.473309 2.240433 19 O 4.343367 3.423093 4.460053 2.874467 2.354184 20 C 4.019460 3.603336 4.687454 3.486363 1.488738 21 C 4.528984 2.979132 4.005083 2.398957 2.315166 22 O 4.421200 4.511856 5.520434 4.420289 2.504149 23 O 5.315705 3.537826 4.375587 2.682436 3.522429 16 17 18 19 20 16 H 0.000000 17 C 2.226610 0.000000 18 H 2.715540 1.097615 0.000000 19 O 3.357174 2.363258 3.348472 0.000000 20 C 2.256296 2.328312 3.354138 1.409229 0.000000 21 C 3.347243 1.489021 2.236561 1.411857 2.276470 22 O 2.930672 3.535271 4.537114 2.238130 1.220462 23 O 4.528119 2.504052 2.901411 2.235362 3.401458 21 22 23 21 C 0.000000 22 O 3.405793 0.000000 23 O 1.220631 4.434570 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 2.234522 0.878276 -0.591287 2 1 0 2.772167 1.573904 -1.250569 3 6 0 2.367151 -0.499050 -0.750290 4 1 0 3.011771 -0.906699 -1.543049 5 6 0 1.226903 1.334666 0.279745 6 1 0 0.932506 2.397267 0.299994 7 6 0 1.521017 -1.329194 -0.032391 8 1 0 1.456001 -2.400751 -0.288399 9 6 0 0.958233 0.558145 1.523958 10 1 0 -0.047410 0.824173 1.947360 11 1 0 1.726093 0.887292 2.280021 12 6 0 1.068243 -0.951229 1.336674 13 1 0 1.804579 -1.371991 2.077130 14 1 0 0.084950 -1.439570 1.576229 15 6 0 -0.292202 0.689968 -1.074418 16 1 0 0.122003 1.342762 -1.852162 17 6 0 -0.313320 -0.703936 -1.091036 18 1 0 0.022283 -1.370596 -1.895830 19 8 0 -2.057025 0.018088 0.331344 20 6 0 -1.416112 1.149052 -0.212786 21 6 0 -1.456203 -1.126953 -0.235432 22 8 0 -1.874670 2.236544 0.098041 23 8 0 -1.977597 -2.196415 0.037221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235128 0.8699761 0.6696169 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0045977021 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.475634999604E-01 A.U. after 15 cycles Convg = 0.4513D-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 -0.008909486 0.010097465 0.007022689 2 1 -0.000458222 0.000393965 0.000211570 3 6 0.003862002 -0.002066318 -0.003381804 4 1 0.000229343 0.000099727 -0.000088432 5 6 0.013908503 -0.003006697 -0.004054754 6 1 0.001546593 -0.000048295 0.000209238 7 6 -0.005041369 -0.007752407 0.007230705 8 1 -0.000007927 0.000565086 0.001385050 9 6 0.000185628 -0.001262637 -0.000461167 10 1 -0.000429928 -0.000432372 -0.001284979 11 1 -0.000745639 0.000253469 0.000473689 12 6 -0.000452746 0.001798938 -0.002140700 13 1 0.000837902 0.000876992 -0.000835208 14 1 -0.000098871 -0.000412852 -0.000547983 15 6 0.000643010 0.015284426 -0.004141197 16 1 -0.003187647 -0.001054275 -0.000092551 17 6 -0.000400572 -0.014952513 -0.004097748 18 1 -0.000080487 0.003489590 0.001240184 19 8 -0.001272655 0.000071324 -0.002131109 20 6 -0.001887592 -0.000712810 0.001834968 21 6 -0.000125240 -0.001624519 0.002190216 22 8 0.000594254 -0.000481116 0.000483495 23 8 0.001291146 0.000875828 0.000975825 ------------------------------------------------------------------- Cartesian Forces: Max 0.015284426 RMS 0.004136286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011248963 RMS 0.001596420 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.04902 -0.00292 0.00172 0.00581 0.00615 Eigenvalues --- 0.00861 0.00967 0.01102 0.01331 0.01515 Eigenvalues --- 0.01604 0.01768 0.02021 0.02171 0.02493 Eigenvalues --- 0.02586 0.02756 0.03058 0.03253 0.03337 Eigenvalues --- 0.03483 0.03850 0.04861 0.04927 0.05039 Eigenvalues --- 0.05844 0.06284 0.06355 0.06704 0.07003 Eigenvalues --- 0.07369 0.09668 0.09906 0.10018 0.10354 Eigenvalues --- 0.11594 0.14506 0.15852 0.16513 0.21364 Eigenvalues --- 0.23621 0.24700 0.25519 0.26179 0.28354 Eigenvalues --- 0.28863 0.30708 0.30934 0.32199 0.32290 Eigenvalues --- 0.33279 0.34120 0.36063 0.36642 0.37023 Eigenvalues --- 0.38410 0.38755 0.41081 0.43726 0.57082 Eigenvalues --- 0.68627 1.18789 1.19563 Eigenvectors required to have negative eigenvalues: R13 R8 R15 R10 R14 1 0.44445 0.42386 0.24385 0.23710 0.21913 R9 D73 D76 D82 D18 1 0.20378 -0.14392 0.14313 0.13150 0.12968 RFO step: Lambda0=9.091591324D-05 Lambda=-3.97477947D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06395537 RMS(Int)= 0.00383260 Iteration 2 RMS(Cart)= 0.00301526 RMS(Int)= 0.00153665 Iteration 3 RMS(Cart)= 0.00001081 RMS(Int)= 0.00153661 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07665 -0.00016 0.00000 0.00058 0.00058 2.07723 R2 2.63202 0.00720 0.00000 0.00568 0.00376 2.63578 R3 2.66061 -0.01065 0.00000 -0.01096 -0.01174 2.64887 R4 2.07885 0.00015 0.00000 -0.00072 -0.00072 2.07814 R5 2.61880 0.00585 0.00000 0.00891 0.00789 2.62669 R6 2.08402 -0.00024 0.00000 -0.00408 -0.00190 2.08212 R7 2.81768 0.00010 0.00000 -0.00474 -0.00427 2.81341 R8 4.03405 0.00202 0.00000 0.06826 0.06635 4.10040 R9 4.53766 0.00139 0.00000 0.01688 0.01637 4.55404 R10 4.74460 0.00096 0.00000 0.06902 0.06887 4.81347 R11 2.08556 -0.00035 0.00000 -0.00453 -0.00275 2.08281 R12 2.81702 -0.00319 0.00000 0.00034 0.00155 2.81857 R13 4.17303 0.00008 0.00000 -0.05436 -0.05639 4.11664 R14 4.51969 0.00009 0.00000 0.00228 0.00282 4.52251 R15 4.87458 -0.00037 0.00000 -0.04716 -0.04728 4.82730 R16 2.12235 -0.00017 0.00000 0.00130 0.00130 2.12366 R17 2.12926 -0.00011 0.00000 -0.00097 -0.00097 2.12828 R18 2.88168 -0.00041 0.00000 -0.00525 -0.00312 2.87857 R19 2.12752 -0.00036 0.00000 0.00032 0.00032 2.12784 R20 2.12351 0.00012 0.00000 -0.00004 -0.00004 2.12347 R21 2.07233 -0.00182 0.00000 -0.00564 -0.00354 2.06879 R22 2.63459 0.01125 0.00000 0.01179 0.01170 2.64629 R23 2.81331 0.00149 0.00000 -0.00283 -0.00262 2.81069 R24 2.07419 -0.00280 0.00000 -0.00674 -0.00472 2.06947 R25 2.81384 0.00042 0.00000 0.00128 0.00112 2.81496 R26 2.66306 0.00090 0.00000 0.00101 0.00105 2.66411 R27 2.66802 0.00076 0.00000 -0.00318 -0.00338 2.66464 R28 2.30634 -0.00057 0.00000 0.00001 0.00001 2.30635 R29 2.30666 -0.00105 0.00000 0.00000 0.00000 2.30666 A1 2.10703 -0.00007 0.00000 -0.00399 -0.00404 2.10299 A2 2.11309 -0.00137 0.00000 -0.00335 -0.00316 2.10994 A3 2.04804 0.00154 0.00000 0.00825 0.00789 2.05593 A4 2.09961 0.00052 0.00000 0.00151 0.00157 2.10119 A5 2.06587 -0.00129 0.00000 -0.00254 -0.00306 2.06281 A6 2.10495 0.00081 0.00000 0.00115 0.00144 2.10640 A7 2.11150 -0.00040 0.00000 -0.00421 -0.00555 2.10595 A8 2.06733 -0.00001 0.00000 0.01590 0.01716 2.08449 A9 1.58974 0.00122 0.00000 0.01469 0.01429 1.60403 A10 1.35014 0.00140 0.00000 0.05607 0.05665 1.40679 A11 2.02459 0.00053 0.00000 0.00070 0.00063 2.02522 A12 1.46079 -0.00019 0.00000 -0.03549 -0.03508 1.42572 A13 1.81711 -0.00118 0.00000 -0.05090 -0.05143 1.76568 A14 2.29122 -0.00179 0.00000 -0.05260 -0.05658 2.23465 A15 2.09142 0.00124 0.00000 0.00973 0.00727 2.09870 A16 2.10520 -0.00226 0.00000 -0.01181 -0.01055 2.09465 A17 1.66014 -0.00023 0.00000 -0.02396 -0.02431 1.63583 A18 1.56016 0.00034 0.00000 -0.07279 -0.07147 1.48869 A19 2.02787 0.00114 0.00000 -0.00500 -0.00372 2.02415 A20 1.33414 0.00046 0.00000 0.04112 0.04177 1.37591 A21 1.68725 0.00006 0.00000 0.04201 0.04129 1.72854 A22 2.12893 -0.00029 0.00000 0.06365 0.05933 2.18826 A23 1.93111 -0.00087 0.00000 -0.00616 -0.00522 1.92589 A24 1.85980 -0.00041 0.00000 0.00902 0.00949 1.86929 A25 1.98231 0.00190 0.00000 0.00112 -0.00126 1.98105 A26 1.86298 0.00042 0.00000 -0.00376 -0.00413 1.85886 A27 1.92341 -0.00053 0.00000 -0.00283 -0.00316 1.92025 A28 1.89905 -0.00058 0.00000 0.00289 0.00464 1.90369 A29 1.96673 0.00088 0.00000 0.01075 0.00930 1.97603 A30 1.88664 0.00001 0.00000 -0.00938 -0.00880 1.87784 A31 1.92984 -0.00112 0.00000 -0.00103 -0.00072 1.92912 A32 1.91381 -0.00104 0.00000 -0.00520 -0.00377 1.91005 A33 1.91860 0.00064 0.00000 -0.00067 -0.00115 1.91745 A34 1.84386 0.00059 0.00000 0.00490 0.00465 1.84851 A35 1.89683 -0.00121 0.00000 -0.00946 -0.01334 1.88349 A36 1.64783 0.00130 0.00000 0.05995 0.06210 1.70993 A37 1.36863 0.00018 0.00000 -0.05812 -0.05765 1.31098 A38 2.33753 -0.00140 0.00000 -0.00403 -0.01167 2.32586 A39 1.41186 0.00189 0.00000 0.09825 0.10005 1.51192 A40 2.20487 0.00096 0.00000 -0.00382 -0.00060 2.20427 A41 2.10837 0.00132 0.00000 -0.00239 -0.00446 2.10391 A42 1.87945 -0.00231 0.00000 -0.00309 -0.00397 1.87548 A43 1.83879 -0.00025 0.00000 0.03028 0.02671 1.86550 A44 1.85632 -0.00094 0.00000 -0.06817 -0.06623 1.79009 A45 2.26997 -0.00029 0.00000 0.04414 0.03750 2.30747 A46 1.17980 0.00067 0.00000 0.06156 0.06267 1.24248 A47 1.73229 -0.00054 0.00000 -0.10390 -0.10142 1.63088 A48 2.22858 -0.00048 0.00000 -0.01479 -0.01280 2.21578 A49 1.86378 -0.00016 0.00000 -0.00007 0.00061 1.86440 A50 2.07539 0.00091 0.00000 0.01582 0.01371 2.08910 A51 1.87793 0.00244 0.00000 0.00291 0.00262 1.88056 A52 1.89583 0.00044 0.00000 0.00346 0.00355 1.89937 A53 2.35438 -0.00019 0.00000 0.00071 0.00065 2.35503 A54 2.03296 -0.00026 0.00000 -0.00420 -0.00423 2.02873 A55 1.90382 -0.00031 0.00000 0.00088 0.00028 1.90409 A56 2.35338 0.00031 0.00000 -0.00096 -0.00085 2.35253 A57 2.02543 0.00000 0.00000 0.00099 0.00111 2.02654 D1 -0.00347 0.00009 0.00000 0.00525 0.00529 0.00182 D2 -2.97523 -0.00022 0.00000 0.00429 0.00545 -2.96977 D3 2.95468 0.00053 0.00000 0.01043 0.00922 2.96390 D4 -0.01707 0.00022 0.00000 0.00947 0.00938 -0.00769 D5 0.03155 -0.00023 0.00000 0.00255 0.00293 0.03449 D6 -2.67498 -0.00068 0.00000 -0.02977 -0.03045 -2.70543 D7 1.74566 -0.00001 0.00000 0.01757 0.01767 1.76332 D8 1.33321 0.00065 0.00000 -0.00113 0.00027 1.33348 D9 -2.92593 -0.00082 0.00000 -0.00258 -0.00092 -2.92685 D10 0.65073 -0.00126 0.00000 -0.03490 -0.03431 0.61642 D11 -1.21182 -0.00060 0.00000 0.01243 0.01381 -1.19801 D12 -1.62427 0.00007 0.00000 -0.00626 -0.00358 -1.62786 D13 2.92007 0.00038 0.00000 0.01968 0.01814 2.93821 D14 -0.59649 0.00098 0.00000 -0.00309 -0.00350 -0.59999 D15 1.16402 0.00044 0.00000 0.02921 0.02801 1.19203 D16 1.62930 -0.00014 0.00000 0.01709 0.01453 1.64383 D17 -0.05114 0.00010 0.00000 0.01869 0.01829 -0.03285 D18 2.71548 0.00070 0.00000 -0.00408 -0.00335 2.71213 D19 -1.80720 0.00016 0.00000 0.02821 0.02816 -1.77903 D20 -1.34192 -0.00042 0.00000 0.01610 0.01468 -1.32723 D21 -2.82889 -0.00016 0.00000 0.07007 0.07126 -2.75762 D22 1.43551 0.00002 0.00000 0.07261 0.07353 1.50904 D23 -0.65512 -0.00010 0.00000 0.06229 0.06206 -0.59306 D24 0.72644 -0.00035 0.00000 0.04080 0.04115 0.76759 D25 -1.29235 -0.00018 0.00000 0.04334 0.04342 -1.24892 D26 2.90021 -0.00030 0.00000 0.03302 0.03195 2.93216 D27 -1.09899 0.00060 0.00000 0.06296 0.06299 -1.03600 D28 -3.11777 0.00077 0.00000 0.06550 0.06525 -3.05252 D29 1.07478 0.00065 0.00000 0.05518 0.05378 1.12857 D30 -1.11320 0.00071 0.00000 0.13356 0.13117 -0.98203 D31 -3.13199 0.00088 0.00000 0.13611 0.13344 -2.99855 D32 1.06057 0.00076 0.00000 0.12578 0.12196 1.18253 D33 1.21864 0.00086 0.00000 -0.11886 -0.11676 1.10188 D34 -3.13861 -0.00137 0.00000 -0.10082 -0.09974 3.04484 D35 -0.87121 0.00070 0.00000 -0.13145 -0.13024 -1.00145 D36 1.05473 -0.00154 0.00000 -0.11341 -0.11321 0.94151 D37 0.53835 -0.00146 0.00000 0.03186 0.03244 0.57079 D38 -1.57941 -0.00072 0.00000 0.03801 0.03736 -1.54205 D39 2.69326 -0.00083 0.00000 0.03803 0.03718 2.73044 D40 -2.96515 -0.00083 0.00000 0.01301 0.01404 -2.95111 D41 1.20027 -0.00008 0.00000 0.01915 0.01897 1.21924 D42 -0.81024 -0.00019 0.00000 0.01917 0.01879 -0.79145 D43 -1.20695 -0.00072 0.00000 0.03673 0.03826 -1.16869 D44 2.95847 0.00003 0.00000 0.04288 0.04319 3.00166 D45 0.94796 -0.00008 0.00000 0.04290 0.04300 0.99096 D46 -1.39531 0.00032 0.00000 0.09367 0.09684 -1.29847 D47 2.77011 0.00106 0.00000 0.09982 0.10177 2.87188 D48 0.75960 0.00095 0.00000 0.09983 0.10159 0.86119 D49 -0.86140 0.00125 0.00000 -0.11166 -0.11260 -0.97400 D50 -2.83582 0.00194 0.00000 -0.09590 -0.09609 -2.93191 D51 1.26251 -0.00109 0.00000 -0.12089 -0.12127 1.14124 D52 -0.71191 -0.00040 0.00000 -0.10513 -0.10476 -0.81667 D53 0.07379 -0.00034 0.00000 -0.05947 -0.05980 0.01398 D54 2.17602 -0.00047 0.00000 -0.06789 -0.06749 2.10853 D55 -2.08735 0.00002 0.00000 -0.06534 -0.06470 -2.15206 D56 2.25170 -0.00047 0.00000 -0.06902 -0.07009 2.18161 D57 -1.92925 -0.00061 0.00000 -0.07744 -0.07778 -2.00703 D58 0.09057 -0.00012 0.00000 -0.07489 -0.07499 0.01557 D59 -1.99440 -0.00060 0.00000 -0.07348 -0.07416 -2.06856 D60 0.10783 -0.00073 0.00000 -0.08190 -0.08185 0.02598 D61 2.12765 -0.00025 0.00000 -0.07935 -0.07906 2.04858 D62 -0.20423 0.00095 0.00000 0.12920 0.12925 -0.07498 D63 -0.29866 0.00095 0.00000 0.18960 0.19212 -0.10654 D64 -1.88986 0.00056 0.00000 0.07343 0.07450 -1.81536 D65 1.76495 -0.00029 0.00000 0.06572 0.06641 1.83136 D66 -0.32194 0.00079 0.00000 0.20382 0.20252 -0.11942 D67 -0.41637 0.00079 0.00000 0.26422 0.26539 -0.15098 D68 -2.00757 0.00040 0.00000 0.14804 0.14777 -1.85980 D69 1.64724 -0.00045 0.00000 0.14034 0.13968 1.78691 D70 1.61963 0.00076 0.00000 0.08881 0.08802 1.70765 D71 1.52521 0.00076 0.00000 0.14922 0.15089 1.67609 D72 -0.06600 0.00037 0.00000 0.03304 0.03326 -0.03273 D73 -2.69437 -0.00048 0.00000 0.02533 0.02517 -2.66920 D74 -1.96932 0.00090 0.00000 0.06667 0.06625 -1.90306 D75 -2.06374 0.00090 0.00000 0.12707 0.12912 -1.93462 D76 2.62824 0.00051 0.00000 0.01089 0.01150 2.63974 D77 -0.00014 -0.00034 0.00000 0.00318 0.00340 0.00327 D78 -1.89000 0.00088 0.00000 -0.04046 -0.03835 -1.92836 D79 1.25760 0.00059 0.00000 -0.03428 -0.03289 1.22471 D80 -2.27633 0.00070 0.00000 -0.05264 -0.05036 -2.32669 D81 0.87128 0.00041 0.00000 -0.04647 -0.04490 0.82638 D82 2.77480 -0.00032 0.00000 -0.05003 -0.04898 2.72582 D83 -0.36078 -0.00060 0.00000 -0.04385 -0.04352 -0.40430 D84 0.05098 -0.00041 0.00000 -0.02892 -0.02989 0.02109 D85 -3.08460 -0.00070 0.00000 -0.02274 -0.02443 -3.10903 D86 1.90635 0.00022 0.00000 0.02748 0.02572 1.93207 D87 -1.27406 0.00010 0.00000 0.05926 0.05793 -1.21613 D88 2.33868 0.00022 0.00000 0.01185 0.01117 2.34985 D89 -0.84173 0.00011 0.00000 0.04364 0.04337 -0.79836 D90 -0.05079 0.00099 0.00000 0.02353 0.02414 -0.02665 D91 3.05198 0.00088 0.00000 0.05532 0.05635 3.10833 D92 -2.73249 0.00068 0.00000 0.02674 0.02561 -2.70688 D93 0.37029 0.00056 0.00000 0.05853 0.05782 0.42810 D94 -0.08215 0.00084 0.00000 0.04306 0.04452 -0.03763 D95 3.05468 0.00107 0.00000 0.03818 0.04022 3.09491 D96 0.08253 -0.00110 0.00000 -0.04149 -0.04275 0.03978 D97 -3.02843 -0.00102 0.00000 -0.06653 -0.06816 -3.09658 Item Value Threshold Converged? Maximum Force 0.011249 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.263793 0.001800 NO RMS Displacement 0.065086 0.001200 NO Predicted change in Energy=-3.186797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109187 0.720994 -0.763843 2 1 0 2.709364 1.296699 -1.482617 3 6 0 2.131206 -0.673530 -0.780051 4 1 0 2.751202 -1.211650 -1.511744 5 6 0 1.144919 1.350261 0.035554 6 1 0 0.948664 2.429720 -0.065628 7 6 0 1.205111 -1.353995 0.001849 8 1 0 1.060954 -2.439162 -0.126322 9 6 0 0.755611 0.734145 1.333765 10 1 0 -0.258449 1.099862 1.651316 11 1 0 1.485712 1.103344 2.107755 12 6 0 0.778309 -0.788836 1.314510 13 1 0 1.497509 -1.162782 2.096047 14 1 0 -0.230022 -1.189412 1.606906 15 6 0 -0.466906 0.674538 -1.250376 16 1 0 -0.053642 1.292070 -2.054338 17 6 0 -0.492504 -0.724996 -1.209770 18 1 0 -0.132123 -1.412749 -1.982037 19 8 0 -2.284124 0.057082 0.116908 20 6 0 -1.605628 1.165645 -0.429193 21 6 0 -1.655677 -1.110494 -0.362791 22 8 0 -2.057671 2.264949 -0.152202 23 8 0 -2.156186 -2.169635 -0.019784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099220 0.000000 3 C 1.394792 2.170177 0.000000 4 H 2.169483 2.508867 1.099702 0.000000 5 C 1.401722 2.180643 2.394515 3.396714 0.000000 6 H 2.180381 2.528173 3.396905 4.312769 1.101811 7 C 2.389397 3.390073 1.389982 2.168323 2.705136 8 H 3.389957 4.302725 2.165700 2.506615 3.793808 9 C 2.496457 3.473561 2.888256 3.983142 1.488794 10 H 3.403268 4.320671 3.842774 4.940247 2.154722 11 H 2.963273 3.798089 3.451574 4.478999 2.114503 12 C 2.893160 3.987776 2.496159 3.472577 2.519100 13 H 3.478755 4.508268 2.985444 3.819724 3.268843 14 H 3.839531 4.936182 3.396924 4.314414 3.287787 15 C 2.622046 3.244952 2.964570 3.739283 2.169838 16 H 2.582505 2.821540 3.203272 3.798707 2.409893 17 C 3.009740 3.796532 2.659166 3.293882 2.922101 18 H 3.325707 3.957850 2.667185 2.928341 3.651813 19 O 4.529645 5.387954 4.564369 5.442123 3.665687 20 C 3.756269 4.443651 4.179664 5.079904 2.795636 21 C 4.205876 5.109028 3.834778 4.555317 3.749310 22 O 4.485600 5.043029 5.155147 6.087722 3.335939 23 O 5.206031 6.150522 4.604135 5.217867 4.825973 6 7 8 9 10 6 H 0.000000 7 C 3.792996 0.000000 8 H 4.870555 1.102178 0.000000 9 C 2.206931 2.517216 3.506418 0.000000 10 H 2.484661 3.299116 4.174388 1.123791 0.000000 11 H 2.602170 3.248398 4.209616 1.126240 1.802900 12 C 3.506125 1.491524 2.208950 1.523272 2.180708 13 H 4.228492 2.123140 2.599741 2.174815 2.898402 14 H 4.157498 2.159375 2.496513 2.178566 2.289881 15 C 2.547181 2.911813 3.645954 2.859351 2.940097 16 H 2.500766 3.579669 4.345303 3.527806 3.716283 17 C 3.652158 2.178431 2.554497 3.186919 3.401573 18 H 4.427787 2.393210 2.433235 4.048675 4.419325 19 O 4.014181 3.765520 4.180902 3.343523 2.746845 20 C 2.873060 3.799295 4.494110 2.978198 2.479463 21 C 4.404998 2.894195 3.033375 3.477831 3.300688 22 O 3.012091 4.875063 5.644037 3.530725 2.801303 23 O 5.549437 3.458909 3.230168 4.329271 4.133229 11 12 13 14 15 11 H 0.000000 12 C 2.170254 0.000000 13 H 2.266187 1.126004 0.000000 14 H 2.907116 1.123694 1.795643 0.000000 15 C 3.908150 3.204788 4.293393 3.419720 0.000000 16 H 4.441649 4.046165 5.065380 4.426462 1.094755 17 C 4.273422 2.826841 3.883328 2.866747 1.400356 18 H 5.067003 3.476403 4.398745 3.597218 2.237001 19 O 4.389738 3.395339 4.439123 2.827220 2.356480 20 C 3.999547 3.541702 4.629025 3.403569 1.487352 21 C 4.568698 2.973397 3.998901 2.432781 2.321060 22 O 4.360309 4.418103 5.426166 4.285717 2.503184 23 O 5.338748 3.506879 4.340505 2.705006 3.529496 16 17 18 19 20 16 H 0.000000 17 C 2.230348 0.000000 18 H 2.706924 1.095115 0.000000 19 O 3.348814 2.362545 3.346204 0.000000 20 C 2.250720 2.328705 3.351218 1.409785 0.000000 21 C 3.346664 1.489615 2.243777 1.410067 2.277657 22 O 2.929292 3.536660 4.536684 2.235705 1.220465 23 O 4.532494 2.504173 2.918929 2.234574 3.405117 21 22 23 21 C 0.000000 22 O 3.405813 0.000000 23 O 1.220632 4.437654 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 2.286441 0.763856 -0.646637 2 1 0 2.864622 1.371365 -1.357218 3 6 0 2.327383 -0.628929 -0.709245 4 1 0 2.940498 -1.133824 -1.469847 5 6 0 1.329201 1.352658 0.191116 6 1 0 1.116152 2.431906 0.129310 7 6 0 1.426041 -1.347898 0.067103 8 1 0 1.294423 -2.430258 -0.094052 9 6 0 0.973579 0.688850 1.475405 10 1 0 -0.039109 1.029316 1.823905 11 1 0 1.713329 1.043024 2.247252 12 6 0 1.016913 -0.832201 1.405503 13 1 0 1.756166 -1.221100 2.160584 14 1 0 0.020041 -1.256632 1.703483 15 6 0 -0.297682 0.696183 -1.085791 16 1 0 0.091416 1.345584 -1.876594 17 6 0 -0.303178 -0.704153 -1.090893 18 1 0 0.051677 -1.361004 -1.892082 19 8 0 -2.079460 0.008178 0.294395 20 6 0 -1.427000 1.143685 -0.227537 21 6 0 -1.444344 -1.133892 -0.235315 22 8 0 -1.888734 2.226704 0.094035 23 8 0 -1.923472 -2.210798 0.081945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209048 0.8722451 0.6708494 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0051456679 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498744117297E-01 A.U. after 15 cycles Convg = 0.9558D-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 -0.006255065 0.006948200 0.004589086 2 1 -0.000187032 0.000279192 0.000257232 3 6 0.001761916 -0.001554866 -0.001273417 4 1 0.000146127 0.000076851 -0.000117354 5 6 0.008052775 -0.002821090 -0.004090170 6 1 0.000695184 0.000194384 0.000170881 7 6 -0.001853666 -0.003229798 0.005223979 8 1 0.000105400 -0.000255360 0.000725419 9 6 -0.000086756 -0.000926599 -0.000241592 10 1 -0.000199574 -0.000070160 -0.000518942 11 1 -0.000251890 0.000097609 0.000205828 12 6 -0.000173975 0.000343058 -0.001487228 13 1 0.000480070 0.000445124 -0.000459515 14 1 -0.000276682 -0.000356792 -0.000758026 15 6 0.001262326 0.008712071 -0.002640856 16 1 -0.001472841 -0.000713520 0.000195235 17 6 -0.001299304 -0.007668073 -0.002536842 18 1 -0.000527454 0.001739671 0.000265016 19 8 -0.000353698 -0.000005132 -0.000826838 20 6 -0.001128437 -0.000154446 0.000751907 21 6 0.000691309 -0.001420107 0.002241682 22 8 0.000509126 -0.000292705 0.000364343 23 8 0.000362141 0.000632487 -0.000039828 ------------------------------------------------------------------- Cartesian Forces: Max 0.008712071 RMS 0.002471543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007767413 RMS 0.000974632 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04917 0.00119 0.00250 0.00453 0.00560 Eigenvalues --- 0.00752 0.00894 0.01061 0.01308 0.01510 Eigenvalues --- 0.01596 0.01753 0.02022 0.02181 0.02495 Eigenvalues --- 0.02601 0.02786 0.03110 0.03260 0.03342 Eigenvalues --- 0.03486 0.03868 0.04910 0.04990 0.05027 Eigenvalues --- 0.05898 0.06341 0.06361 0.06705 0.07110 Eigenvalues --- 0.07432 0.09808 0.09920 0.10038 0.10381 Eigenvalues --- 0.11666 0.14518 0.15877 0.16538 0.21477 Eigenvalues --- 0.23891 0.24682 0.25655 0.26258 0.28384 Eigenvalues --- 0.28985 0.30748 0.31038 0.32199 0.32291 Eigenvalues --- 0.33319 0.34500 0.36079 0.36656 0.37038 Eigenvalues --- 0.38433 0.38937 0.41130 0.43983 0.57188 Eigenvalues --- 0.68732 1.18795 1.19566 Eigenvectors required to have negative eigenvalues: R13 R8 R15 R10 R14 1 0.44344 0.42492 0.25161 0.24599 0.22989 R9 D73 D76 D18 D82 1 0.21588 -0.14203 0.13501 0.13063 0.12605 RFO step: Lambda0=5.456065159D-05 Lambda=-1.49437591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03022375 RMS(Int)= 0.00069132 Iteration 2 RMS(Cart)= 0.00077281 RMS(Int)= 0.00029660 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00029660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07723 -0.00012 0.00000 0.00115 0.00115 2.07838 R2 2.63578 0.00431 0.00000 0.00543 0.00553 2.64130 R3 2.64887 -0.00777 0.00000 -0.02916 -0.02913 2.61974 R4 2.07814 0.00012 0.00000 -0.00030 -0.00030 2.07784 R5 2.62669 0.00271 0.00000 0.01036 0.01042 2.63711 R6 2.08212 0.00015 0.00000 0.00403 0.00460 2.08672 R7 2.81341 0.00046 0.00000 0.00889 0.00879 2.82221 R8 4.10040 0.00057 0.00000 -0.05448 -0.05464 4.04576 R9 4.55404 0.00051 0.00000 0.03424 0.03366 4.58770 R10 4.81347 0.00029 0.00000 0.00002 -0.00030 4.81317 R11 2.08281 0.00019 0.00000 0.00280 0.00284 2.08566 R12 2.81857 -0.00262 0.00000 -0.00919 -0.00892 2.80966 R13 4.11664 0.00012 0.00000 0.02432 0.02426 4.14090 R14 4.52251 0.00060 0.00000 0.13243 0.13276 4.65527 R15 4.82730 0.00014 0.00000 0.07857 0.07865 4.90595 R16 2.12366 0.00001 0.00000 0.00009 0.00009 2.12375 R17 2.12828 0.00001 0.00000 0.00031 0.00031 2.12859 R18 2.87857 0.00006 0.00000 -0.00353 -0.00331 2.87526 R19 2.12784 -0.00016 0.00000 0.00071 0.00071 2.12854 R20 2.12347 0.00018 0.00000 0.00104 0.00104 2.12451 R21 2.06879 -0.00098 0.00000 -0.00651 -0.00592 2.06286 R22 2.64629 0.00604 0.00000 0.03324 0.03310 2.67939 R23 2.81069 0.00074 0.00000 0.00531 0.00541 2.81610 R24 2.06947 -0.00146 0.00000 -0.00448 -0.00452 2.06495 R25 2.81496 0.00012 0.00000 -0.00561 -0.00561 2.80936 R26 2.66411 0.00075 0.00000 -0.00194 -0.00206 2.66205 R27 2.66464 0.00055 0.00000 0.00036 0.00018 2.66482 R28 2.30635 -0.00037 0.00000 0.00011 0.00011 2.30646 R29 2.30666 -0.00071 0.00000 -0.00044 -0.00044 2.30622 A1 2.10299 -0.00005 0.00000 -0.00302 -0.00320 2.09978 A2 2.10994 -0.00093 0.00000 -0.00149 -0.00161 2.10832 A3 2.05593 0.00105 0.00000 0.00862 0.00861 2.06454 A4 2.10119 0.00020 0.00000 -0.00284 -0.00290 2.09829 A5 2.06281 -0.00067 0.00000 0.00146 0.00157 2.06438 A6 2.10640 0.00049 0.00000 0.00290 0.00281 2.10920 A7 2.10595 -0.00038 0.00000 0.00180 0.00143 2.10739 A8 2.08449 -0.00004 0.00000 0.00064 0.00064 2.08513 A9 1.60403 0.00087 0.00000 0.01214 0.01188 1.61590 A10 1.40679 0.00086 0.00000 0.02968 0.02970 1.43649 A11 2.02522 0.00046 0.00000 -0.01363 -0.01368 2.01154 A12 1.42572 -0.00005 0.00000 0.01480 0.01516 1.44088 A13 1.76568 -0.00087 0.00000 -0.00966 -0.00943 1.75625 A14 2.23465 -0.00116 0.00000 -0.01680 -0.01732 2.21732 A15 2.09870 0.00070 0.00000 0.00589 0.00621 2.10490 A16 2.09465 -0.00121 0.00000 -0.00307 -0.00350 2.09116 A17 1.63583 -0.00022 0.00000 -0.02499 -0.02557 1.61025 A18 1.48869 0.00027 0.00000 -0.03525 -0.03476 1.45393 A19 2.02415 0.00062 0.00000 -0.00303 -0.00296 2.02119 A20 1.37591 0.00020 0.00000 0.05473 0.05460 1.43051 A21 1.72854 -0.00003 0.00000 -0.00464 -0.00429 1.72425 A22 2.18826 -0.00036 0.00000 -0.01249 -0.01357 2.17469 A23 1.92589 -0.00049 0.00000 -0.00188 -0.00175 1.92415 A24 1.86929 -0.00019 0.00000 -0.00039 -0.00042 1.86887 A25 1.98105 0.00097 0.00000 0.00441 0.00421 1.98525 A26 1.85886 0.00021 0.00000 -0.00421 -0.00425 1.85461 A27 1.92025 -0.00013 0.00000 0.00277 0.00271 1.92296 A28 1.90369 -0.00041 0.00000 -0.00136 -0.00118 1.90251 A29 1.97603 0.00043 0.00000 0.00474 0.00495 1.98098 A30 1.87784 0.00003 0.00000 -0.00437 -0.00435 1.87349 A31 1.92912 -0.00087 0.00000 -0.00804 -0.00821 1.92091 A32 1.91005 -0.00064 0.00000 -0.00792 -0.00796 1.90208 A33 1.91745 0.00060 0.00000 0.00716 0.00711 1.92456 A34 1.84851 0.00042 0.00000 0.00835 0.00838 1.85689 A35 1.88349 -0.00057 0.00000 -0.00267 -0.00319 1.88031 A36 1.70993 0.00044 0.00000 0.00504 0.00514 1.71507 A37 1.31098 0.00016 0.00000 0.03070 0.03117 1.34214 A38 2.32586 -0.00057 0.00000 -0.00200 -0.00278 2.32308 A39 1.51192 0.00080 0.00000 0.02180 0.02199 1.53391 A40 2.20427 0.00047 0.00000 -0.01315 -0.01322 2.19105 A41 2.10391 0.00084 0.00000 0.00343 0.00209 2.10600 A42 1.87548 -0.00128 0.00000 -0.01411 -0.01416 1.86132 A43 1.86550 -0.00028 0.00000 0.00418 0.00390 1.86940 A44 1.79009 -0.00081 0.00000 -0.04859 -0.04866 1.74143 A45 2.30747 -0.00026 0.00000 -0.00351 -0.00428 2.30319 A46 1.24248 0.00050 0.00000 0.07721 0.07763 1.32011 A47 1.63088 -0.00050 0.00000 -0.05026 -0.05040 1.58048 A48 2.21578 -0.00042 0.00000 -0.02837 -0.02878 2.18700 A49 1.86440 0.00017 0.00000 0.00435 0.00427 1.86867 A50 2.08910 0.00045 0.00000 0.01194 0.01209 2.10118 A51 1.88056 0.00144 0.00000 0.00526 0.00508 1.88564 A52 1.89937 0.00012 0.00000 0.00618 0.00626 1.90563 A53 2.35503 -0.00010 0.00000 -0.00393 -0.00405 2.35098 A54 2.02873 -0.00002 0.00000 -0.00207 -0.00220 2.02654 A55 1.90409 -0.00042 0.00000 -0.00076 -0.00078 1.90332 A56 2.35253 0.00026 0.00000 0.00274 0.00273 2.35527 A57 2.02654 0.00016 0.00000 -0.00203 -0.00204 2.02450 D1 0.00182 -0.00006 0.00000 -0.01091 -0.01076 -0.00894 D2 -2.96977 -0.00020 0.00000 -0.02124 -0.02107 -2.99084 D3 2.96390 0.00027 0.00000 0.01444 0.01453 2.97843 D4 -0.00769 0.00014 0.00000 0.00410 0.00422 -0.00347 D5 0.03449 -0.00019 0.00000 -0.02895 -0.02887 0.00561 D6 -2.70543 -0.00042 0.00000 0.00594 0.00597 -2.69946 D7 1.76332 0.00009 0.00000 0.00989 0.00979 1.77312 D8 1.33348 0.00045 0.00000 0.00798 0.00831 1.34179 D9 -2.92685 -0.00062 0.00000 -0.05424 -0.05413 -2.98097 D10 0.61642 -0.00085 0.00000 -0.01935 -0.01928 0.59714 D11 -1.19801 -0.00034 0.00000 -0.01540 -0.01546 -1.21347 D12 -1.62786 0.00001 0.00000 -0.01731 -0.01694 -1.64480 D13 2.93821 0.00008 0.00000 0.01456 0.01465 2.95286 D14 -0.59999 0.00055 0.00000 0.01330 0.01326 -0.58673 D15 1.19203 0.00014 0.00000 -0.00790 -0.00769 1.18434 D16 1.64383 -0.00014 0.00000 -0.02660 -0.02660 1.61723 D17 -0.03285 -0.00002 0.00000 0.00477 0.00486 -0.02800 D18 2.71213 0.00044 0.00000 0.00352 0.00347 2.71560 D19 -1.77903 0.00004 0.00000 -0.01768 -0.01749 -1.79652 D20 -1.32723 -0.00025 0.00000 -0.03639 -0.03640 -1.36363 D21 -2.75762 -0.00014 0.00000 0.00781 0.00803 -2.74960 D22 1.50904 -0.00003 0.00000 0.01400 0.01419 1.52324 D23 -0.59306 0.00002 0.00000 0.01327 0.01338 -0.57968 D24 0.76759 -0.00017 0.00000 0.03785 0.03784 0.80543 D25 -1.24892 -0.00006 0.00000 0.04404 0.04401 -1.20492 D26 2.93216 -0.00001 0.00000 0.04331 0.04319 2.97535 D27 -1.03600 0.00036 0.00000 0.01655 0.01658 -1.01942 D28 -3.05252 0.00047 0.00000 0.02274 0.02275 -3.02977 D29 1.12857 0.00051 0.00000 0.02201 0.02193 1.15050 D30 -0.98203 0.00022 0.00000 0.03958 0.03920 -0.94284 D31 -2.99855 0.00034 0.00000 0.04577 0.04536 -2.95319 D32 1.18253 0.00038 0.00000 0.04504 0.04455 1.22708 D33 1.10188 0.00059 0.00000 -0.03665 -0.03664 1.06524 D34 3.04484 -0.00078 0.00000 -0.05069 -0.05085 2.99399 D35 -1.00145 0.00056 0.00000 -0.03883 -0.03873 -1.04018 D36 0.94151 -0.00082 0.00000 -0.05288 -0.05294 0.88857 D37 0.57079 -0.00103 0.00000 -0.01853 -0.01834 0.55245 D38 -1.54205 -0.00053 0.00000 -0.00854 -0.00843 -1.55047 D39 2.73044 -0.00059 0.00000 -0.01179 -0.01166 2.71878 D40 -2.95111 -0.00055 0.00000 -0.01777 -0.01763 -2.96874 D41 1.21924 -0.00004 0.00000 -0.00778 -0.00772 1.21152 D42 -0.79145 -0.00010 0.00000 -0.01103 -0.01095 -0.80241 D43 -1.16869 -0.00044 0.00000 0.01469 0.01530 -1.15340 D44 3.00166 0.00006 0.00000 0.02468 0.02521 3.02686 D45 0.99096 0.00000 0.00000 0.02144 0.02197 1.01293 D46 -1.29847 -0.00001 0.00000 0.04662 0.04593 -1.25254 D47 2.87188 0.00049 0.00000 0.05662 0.05584 2.92772 D48 0.86119 0.00043 0.00000 0.05337 0.05260 0.91379 D49 -0.97400 0.00106 0.00000 -0.03113 -0.03135 -1.00536 D50 -2.93191 0.00131 0.00000 -0.01712 -0.01749 -2.94939 D51 1.14124 -0.00024 0.00000 -0.04072 -0.04107 1.10016 D52 -0.81667 0.00001 0.00000 -0.02671 -0.02721 -0.84387 D53 0.01398 -0.00018 0.00000 0.00151 0.00136 0.01534 D54 2.10853 -0.00030 0.00000 -0.00647 -0.00650 2.10203 D55 -2.15206 0.00019 0.00000 0.00313 0.00305 -2.14901 D56 2.18161 -0.00022 0.00000 0.00442 0.00428 2.18589 D57 -2.00703 -0.00034 0.00000 -0.00356 -0.00357 -2.01060 D58 0.01557 0.00015 0.00000 0.00604 0.00598 0.02155 D59 -2.06856 -0.00028 0.00000 0.00012 0.00001 -2.06855 D60 0.02598 -0.00040 0.00000 -0.00786 -0.00784 0.01814 D61 2.04858 0.00009 0.00000 0.00174 0.00170 2.05029 D62 -0.07498 0.00049 0.00000 0.04404 0.04440 -0.03058 D63 -0.10654 0.00027 0.00000 0.06629 0.06621 -0.04033 D64 -1.81536 0.00013 0.00000 -0.02632 -0.02581 -1.84117 D65 1.83136 -0.00046 0.00000 -0.00715 -0.00698 1.82437 D66 -0.11942 0.00032 0.00000 0.06180 0.06199 -0.05743 D67 -0.15098 0.00010 0.00000 0.08404 0.08380 -0.06718 D68 -1.85980 -0.00005 0.00000 -0.00856 -0.00823 -1.86803 D69 1.78691 -0.00063 0.00000 0.01060 0.01061 1.79752 D70 1.70765 0.00056 0.00000 0.09673 0.09678 1.80443 D71 1.67609 0.00034 0.00000 0.11897 0.11859 1.79469 D72 -0.03273 0.00020 0.00000 0.02636 0.02657 -0.00616 D73 -2.66920 -0.00039 0.00000 0.04553 0.04540 -2.62380 D74 -1.90306 0.00076 0.00000 0.04534 0.04575 -1.85732 D75 -1.93462 0.00054 0.00000 0.06758 0.06756 -1.86706 D76 2.63974 0.00039 0.00000 -0.02502 -0.02446 2.61527 D77 0.00327 -0.00019 0.00000 -0.00586 -0.00563 -0.00236 D78 -1.92836 0.00064 0.00000 -0.00249 -0.00216 -1.93052 D79 1.22471 0.00031 0.00000 -0.02364 -0.02343 1.20129 D80 -2.32669 0.00044 0.00000 -0.01030 -0.00964 -2.33633 D81 0.82638 0.00011 0.00000 -0.03145 -0.03090 0.79548 D82 2.72582 -0.00004 0.00000 -0.06009 -0.06015 2.66567 D83 -0.40430 -0.00037 0.00000 -0.08124 -0.08142 -0.48571 D84 0.02109 -0.00015 0.00000 -0.00729 -0.00752 0.01357 D85 -3.10903 -0.00048 0.00000 -0.02844 -0.02878 -3.13780 D86 1.93207 -0.00010 0.00000 0.00319 0.00298 1.93505 D87 -1.21613 -0.00027 0.00000 -0.00696 -0.00720 -1.22333 D88 2.34985 0.00002 0.00000 -0.00999 -0.00976 2.34009 D89 -0.79836 -0.00016 0.00000 -0.02014 -0.01994 -0.81830 D90 -0.02665 0.00049 0.00000 0.01728 0.01709 -0.00956 D91 3.10833 0.00031 0.00000 0.00713 0.00691 3.11524 D92 -2.70688 0.00025 0.00000 0.04851 0.04879 -2.65809 D93 0.42810 0.00007 0.00000 0.03835 0.03860 0.46671 D94 -0.03763 0.00041 0.00000 0.01785 0.01803 -0.01960 D95 3.09491 0.00067 0.00000 0.03451 0.03483 3.12974 D96 0.03978 -0.00054 0.00000 -0.02169 -0.02169 0.01809 D97 -3.09658 -0.00041 0.00000 -0.01368 -0.01369 -3.11028 Item Value Threshold Converged? Maximum Force 0.007767 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.173866 0.001800 NO RMS Displacement 0.030250 0.001200 NO Predicted change in Energy=-8.440333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098322 0.705682 -0.772116 2 1 0 2.715435 1.270785 -1.485878 3 6 0 2.123278 -0.691810 -0.770069 4 1 0 2.754164 -1.235163 -1.488228 5 6 0 1.149250 1.346993 0.008803 6 1 0 0.991786 2.436706 -0.075356 7 6 0 1.194183 -1.368509 0.021304 8 1 0 1.058647 -2.459172 -0.079676 9 6 0 0.740070 0.742892 1.311884 10 1 0 -0.274031 1.121096 1.614491 11 1 0 1.461876 1.117440 2.091302 12 6 0 0.754709 -0.778557 1.313361 13 1 0 1.469394 -1.137293 2.106620 14 1 0 -0.257978 -1.177518 1.594816 15 6 0 -0.460403 0.703336 -1.247490 16 1 0 -0.102707 1.324158 -2.071062 17 6 0 -0.479843 -0.714320 -1.232227 18 1 0 -0.143206 -1.359339 -2.047499 19 8 0 -2.256536 0.027597 0.131684 20 6 0 -1.593796 1.155034 -0.391847 21 6 0 -1.617791 -1.125791 -0.368580 22 8 0 -2.039055 2.241970 -0.060196 23 8 0 -2.100954 -2.194145 -0.030128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099830 0.000000 3 C 1.397717 2.171362 0.000000 4 H 2.170213 2.506249 1.099545 0.000000 5 C 1.386309 2.166291 2.389998 3.388861 0.000000 6 H 2.169410 2.513943 3.398605 4.311009 1.104243 7 C 2.397760 3.398776 1.395497 2.174858 2.715903 8 H 3.402455 4.316820 2.175695 2.521308 3.808271 9 C 2.487828 3.465286 2.882041 3.976166 1.493448 10 H 3.390652 4.309479 3.836645 4.934449 2.157543 11 H 2.962055 3.793566 3.449389 4.474123 2.118309 12 C 2.890930 3.984971 2.494231 3.472061 2.524975 13 H 3.475518 4.500833 2.983514 3.818787 3.267263 14 H 3.834183 4.932145 3.391014 4.310624 3.296799 15 C 2.602510 3.234930 2.974857 3.761538 2.140923 16 H 2.629506 2.878752 3.272877 3.879630 2.427706 17 C 2.979101 3.770250 2.643925 3.285668 2.905703 18 H 3.303840 3.924894 2.685958 2.953465 3.636351 19 O 4.499049 5.374246 4.529180 5.415329 3.654488 20 C 3.738751 4.447446 4.167796 5.081323 2.778789 21 C 4.162527 5.076296 3.787496 4.514372 3.730093 22 O 4.470447 5.057761 5.141595 6.091360 3.312255 23 O 5.156885 6.109219 4.544080 5.159251 4.806766 6 7 8 9 10 6 H 0.000000 7 C 3.811820 0.000000 8 H 4.896337 1.103681 0.000000 9 C 2.203815 2.515915 3.505873 0.000000 10 H 2.487711 3.300308 4.179061 1.123838 0.000000 11 H 2.579895 3.245997 4.203319 1.126402 1.800204 12 C 3.510364 1.486806 2.203950 1.521520 2.181208 13 H 4.214570 2.116068 2.587657 2.167629 2.895176 14 H 4.173009 2.149695 2.485973 2.182688 2.298754 15 C 2.547022 2.939394 3.697669 2.827206 2.898309 16 H 2.533479 3.648339 4.430344 3.534468 3.695117 17 C 3.665106 2.191271 2.596119 3.175556 3.393363 18 H 4.425777 2.463461 2.554685 4.060173 4.424912 19 O 4.049477 3.724078 4.149594 3.299116 2.706433 20 C 2.903116 3.783093 4.493928 2.918817 2.401734 21 C 4.425749 2.849231 3.004112 3.446076 3.284321 22 O 3.037128 4.847270 5.629998 3.442873 2.678852 23 O 5.568830 3.397388 3.171084 4.301000 4.127135 11 12 13 14 15 11 H 0.000000 12 C 2.167967 0.000000 13 H 2.254798 1.126377 0.000000 14 H 2.910538 1.124243 1.802048 0.000000 15 C 3.874813 3.198509 4.285100 3.414278 0.000000 16 H 4.451508 4.075646 5.097378 4.440851 1.091621 17 C 4.262800 2.829888 3.889258 2.873317 1.417871 18 H 5.083345 3.526888 4.461669 3.648657 2.235006 19 O 4.342171 3.333742 4.374916 2.754503 2.363226 20 C 3.937585 3.487403 4.569489 3.342460 1.490213 21 C 4.535135 2.928865 3.956950 2.388868 2.336179 22 O 4.260285 4.337668 5.331390 4.195736 2.503838 23 O 5.306677 3.458853 4.293019 2.659048 3.545246 16 17 18 19 20 16 H 0.000000 17 C 2.236351 0.000000 18 H 2.683906 1.092723 0.000000 19 O 3.342475 2.359519 3.337453 0.000000 20 C 2.252046 2.332726 3.341776 1.408695 0.000000 21 C 3.346068 1.486647 2.246712 1.410164 2.281070 22 O 2.938605 3.541814 4.529132 2.233286 1.220524 23 O 4.531761 2.502584 2.932485 2.233053 3.406618 21 22 23 21 C 0.000000 22 O 3.407987 0.000000 23 O 1.220400 4.436648 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 -2.277713 -0.738544 -0.645436 2 1 0 -2.883493 -1.321395 -1.354620 3 6 0 -2.319230 0.658431 -0.664177 4 1 0 -2.951880 1.183607 -1.394207 5 6 0 -1.326149 -1.356941 0.150782 6 1 0 -1.155253 -2.445815 0.083705 7 6 0 -1.403317 1.357722 0.122910 8 1 0 -1.280061 2.448324 0.006687 9 6 0 -0.932532 -0.728924 1.447333 10 1 0 0.084012 -1.090511 1.761823 11 1 0 -1.654844 -1.100572 2.227670 12 6 0 -0.965197 0.792099 1.426257 13 1 0 -1.689161 1.153892 2.209651 14 1 0 0.040866 1.207210 1.708114 15 6 0 0.283806 -0.712639 -1.104794 16 1 0 -0.061215 -1.349716 -1.921329 17 6 0 0.286357 0.705219 -1.110341 18 1 0 -0.052651 1.334129 -1.937135 19 8 0 2.062913 0.004675 0.275451 20 6 0 1.416948 -1.138160 -0.235510 21 6 0 1.413780 1.142884 -0.245769 22 8 0 1.872909 -2.214716 0.114928 23 8 0 1.882074 2.221785 0.079886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189219 0.8881385 0.6795047 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0297433318 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500097577169E-01 A.U. after 19 cycles Convg = 0.3327D-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 0.008902298 -0.006568914 -0.005403615 2 1 -0.000079275 -0.000193746 -0.000482665 3 6 -0.000201202 0.000119343 0.000207098 4 1 -0.000275753 -0.000178182 0.000074207 5 6 -0.008045772 0.004576797 0.007431834 6 1 -0.000224881 -0.000857618 -0.000551035 7 6 -0.000946218 0.000766774 -0.004697851 8 1 -0.000113271 0.001299708 -0.000628883 9 6 0.000492084 0.001158510 -0.000031400 10 1 0.000002884 -0.000258980 0.000013170 11 1 -0.000138949 0.000106693 -0.000007658 12 6 0.000007497 0.000649639 0.001216489 13 1 -0.000205119 -0.000237930 0.000181347 14 1 0.000185516 0.000338273 0.000684872 15 6 -0.002498625 -0.006301083 0.002852108 16 1 0.000120369 0.000565051 -0.000332107 17 6 0.001548455 0.004495299 0.000167190 18 1 0.001125000 -0.000317782 0.001399108 19 8 -0.000185035 0.000232392 0.000069697 20 6 0.000893568 -0.000329934 -0.000490877 21 6 0.000004364 0.001125535 -0.001986666 22 8 -0.000460644 0.000352994 -0.000275010 23 8 0.000092710 -0.000542840 0.000590647 ------------------------------------------------------------------- Cartesian Forces: Max 0.008902298 RMS 0.002443802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010550470 RMS 0.000997715 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05118 -0.00224 0.00162 0.00414 0.00544 Eigenvalues --- 0.00787 0.00930 0.01141 0.01321 0.01516 Eigenvalues --- 0.01605 0.01805 0.02050 0.02183 0.02492 Eigenvalues --- 0.02599 0.02747 0.03120 0.03259 0.03340 Eigenvalues --- 0.03470 0.03870 0.04930 0.05062 0.05101 Eigenvalues --- 0.05946 0.06356 0.06376 0.06707 0.07130 Eigenvalues --- 0.07446 0.09887 0.09985 0.10109 0.10389 Eigenvalues --- 0.11676 0.14514 0.15876 0.16546 0.21508 Eigenvalues --- 0.24145 0.24884 0.25718 0.26310 0.28432 Eigenvalues --- 0.29179 0.30759 0.31094 0.32199 0.32291 Eigenvalues --- 0.33373 0.35136 0.36080 0.36663 0.37046 Eigenvalues --- 0.38440 0.39333 0.41148 0.44690 0.57302 Eigenvalues --- 0.68802 1.18796 1.19566 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.45345 -0.40459 -0.26445 -0.21003 -0.20790 R14 D73 D82 D83 D76 1 -0.17964 0.15218 -0.13988 -0.13659 -0.13226 RFO step: Lambda0=3.436923373D-05 Lambda=-2.26256372D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.02916341 RMS(Int)= 0.00056187 Iteration 2 RMS(Cart)= 0.00063320 RMS(Int)= 0.00021742 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00021742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07838 0.00017 0.00000 0.00099 0.00099 2.07937 R2 2.64130 -0.00263 0.00000 -0.00002 0.00022 2.64152 R3 2.61974 0.01055 0.00000 -0.01839 -0.01817 2.60157 R4 2.07784 -0.00012 0.00000 -0.00078 -0.00078 2.07706 R5 2.63711 -0.00107 0.00000 0.00704 0.00705 2.64415 R6 2.08672 -0.00085 0.00000 0.00110 0.00093 2.08764 R7 2.82221 -0.00112 0.00000 -0.00369 -0.00371 2.81850 R8 4.04576 0.00050 0.00000 0.10226 0.10228 4.14804 R9 4.58770 0.00031 0.00000 0.00754 0.00725 4.59494 R10 4.81317 0.00004 0.00000 0.09041 0.09059 4.90376 R11 2.08566 -0.00100 0.00000 0.00079 0.00061 2.08627 R12 2.80966 0.00258 0.00000 0.00316 0.00312 2.81278 R13 4.14090 -0.00017 0.00000 -0.13107 -0.13121 4.00969 R14 4.65527 -0.00140 0.00000 -0.13605 -0.13579 4.51948 R15 4.90595 -0.00070 0.00000 -0.13740 -0.13731 4.76865 R16 2.12375 -0.00009 0.00000 0.00035 0.00035 2.12410 R17 2.12859 -0.00006 0.00000 -0.00046 -0.00046 2.12813 R18 2.87526 -0.00016 0.00000 0.00096 0.00087 2.87613 R19 2.12854 0.00007 0.00000 0.00002 0.00002 2.12856 R20 2.12451 -0.00012 0.00000 -0.00107 -0.00107 2.12344 R21 2.06286 0.00034 0.00000 -0.00043 -0.00024 2.06263 R22 2.67939 -0.00413 0.00000 -0.00343 -0.00353 2.67586 R23 2.81610 -0.00069 0.00000 -0.00764 -0.00769 2.80841 R24 2.06495 0.00021 0.00000 0.00516 0.00479 2.06974 R25 2.80936 -0.00049 0.00000 0.00930 0.00939 2.81874 R26 2.66205 -0.00083 0.00000 0.00449 0.00439 2.66644 R27 2.66482 -0.00031 0.00000 -0.00416 -0.00417 2.66066 R28 2.30646 0.00041 0.00000 -0.00033 -0.00033 2.30612 R29 2.30622 0.00060 0.00000 -0.00043 -0.00043 2.30580 A1 2.09978 0.00038 0.00000 -0.00486 -0.00496 2.09482 A2 2.10832 0.00103 0.00000 -0.00125 -0.00138 2.10694 A3 2.06454 -0.00150 0.00000 0.00649 0.00675 2.07129 A4 2.09829 0.00014 0.00000 0.00187 0.00188 2.10017 A5 2.06438 0.00028 0.00000 -0.00381 -0.00377 2.06061 A6 2.10920 -0.00045 0.00000 0.00208 0.00205 2.11126 A7 2.10739 0.00015 0.00000 -0.00154 -0.00222 2.10517 A8 2.08513 0.00009 0.00000 0.01467 0.01357 2.09870 A9 1.61590 -0.00060 0.00000 -0.02148 -0.02134 1.59456 A10 1.43649 -0.00039 0.00000 -0.02401 -0.02346 1.41303 A11 2.01154 -0.00020 0.00000 0.01137 0.01115 2.02268 A12 1.44088 -0.00013 0.00000 0.00064 0.00056 1.44144 A13 1.75625 0.00050 0.00000 -0.03579 -0.03545 1.72080 A14 2.21732 0.00051 0.00000 -0.03549 -0.03569 2.18164 A15 2.10490 -0.00112 0.00000 -0.00012 -0.00005 2.10485 A16 2.09116 0.00119 0.00000 -0.01181 -0.01257 2.07859 A17 1.61025 0.00071 0.00000 0.01291 0.01315 1.62341 A18 1.45393 -0.00005 0.00000 0.00693 0.00685 1.46078 A19 2.02119 -0.00021 0.00000 -0.00102 -0.00105 2.02014 A20 1.43051 0.00005 0.00000 -0.01999 -0.02012 1.41039 A21 1.72425 -0.00037 0.00000 0.03156 0.03172 1.75597 A22 2.17469 -0.00015 0.00000 0.04722 0.04777 2.22246 A23 1.92415 0.00030 0.00000 -0.00725 -0.00717 1.91698 A24 1.86887 0.00024 0.00000 0.00695 0.00714 1.87600 A25 1.98525 -0.00071 0.00000 -0.00069 -0.00114 1.98411 A26 1.85461 -0.00014 0.00000 0.00124 0.00119 1.85579 A27 1.92296 -0.00006 0.00000 0.00133 0.00147 1.92444 A28 1.90251 0.00042 0.00000 -0.00120 -0.00111 1.90140 A29 1.98098 0.00017 0.00000 0.00130 0.00084 1.98182 A30 1.87349 -0.00023 0.00000 -0.00371 -0.00364 1.86985 A31 1.92091 0.00059 0.00000 0.00384 0.00403 1.92494 A32 1.90208 0.00045 0.00000 -0.00043 -0.00031 1.90177 A33 1.92456 -0.00079 0.00000 -0.00089 -0.00073 1.92383 A34 1.85689 -0.00019 0.00000 -0.00034 -0.00041 1.85648 A35 1.88031 0.00034 0.00000 -0.01405 -0.01437 1.86593 A36 1.71507 -0.00022 0.00000 0.03311 0.03315 1.74822 A37 1.34214 -0.00017 0.00000 -0.03642 -0.03666 1.30548 A38 2.32308 0.00015 0.00000 -0.02238 -0.02260 2.30048 A39 1.53391 -0.00033 0.00000 0.03156 0.03180 1.56571 A40 2.19105 -0.00020 0.00000 0.00898 0.00807 2.19912 A41 2.10600 -0.00083 0.00000 0.00340 0.00333 2.10933 A42 1.86132 0.00100 0.00000 0.00532 0.00555 1.86687 A43 1.86940 0.00043 0.00000 0.01804 0.01794 1.88733 A44 1.74143 0.00046 0.00000 0.01863 0.01866 1.76009 A45 2.30319 0.00029 0.00000 0.03197 0.03224 2.33543 A46 1.32011 -0.00042 0.00000 -0.01890 -0.01891 1.30120 A47 1.58048 0.00024 0.00000 0.00761 0.00718 1.58766 A48 2.18700 0.00033 0.00000 0.00184 0.00164 2.18864 A49 1.86867 -0.00033 0.00000 -0.00393 -0.00418 1.86449 A50 2.10118 -0.00003 0.00000 -0.01032 -0.01016 2.09102 A51 1.88564 -0.00110 0.00000 0.00037 0.00034 1.88597 A52 1.90563 -0.00009 0.00000 -0.00108 -0.00118 1.90444 A53 2.35098 0.00006 0.00000 0.00379 0.00377 2.35475 A54 2.02654 0.00003 0.00000 -0.00256 -0.00259 2.02395 A55 1.90332 0.00052 0.00000 -0.00046 -0.00038 1.90293 A56 2.35527 -0.00026 0.00000 -0.00354 -0.00369 2.35157 A57 2.02450 -0.00025 0.00000 0.00431 0.00416 2.02865 D1 -0.00894 0.00023 0.00000 0.00104 0.00103 -0.00791 D2 -2.99084 0.00046 0.00000 -0.00013 -0.00028 -2.99112 D3 2.97843 -0.00034 0.00000 0.00375 0.00390 2.98233 D4 -0.00347 -0.00011 0.00000 0.00258 0.00259 -0.00088 D5 0.00561 0.00017 0.00000 0.04648 0.04630 0.05191 D6 -2.69946 0.00011 0.00000 -0.02040 -0.02056 -2.72002 D7 1.77312 -0.00013 0.00000 0.03126 0.03125 1.80436 D8 1.34179 -0.00028 0.00000 0.03222 0.03244 1.37423 D9 -2.98097 0.00080 0.00000 0.04408 0.04373 -2.93724 D10 0.59714 0.00074 0.00000 -0.02280 -0.02312 0.57402 D11 -1.21347 0.00050 0.00000 0.02886 0.02868 -1.18479 D12 -1.64480 0.00035 0.00000 0.02983 0.02987 -1.61492 D13 2.95286 0.00011 0.00000 0.02383 0.02398 2.97684 D14 -0.58673 -0.00032 0.00000 -0.01382 -0.01366 -0.60039 D15 1.18434 -0.00015 0.00000 0.02870 0.02874 1.21308 D16 1.61723 -0.00021 0.00000 0.04321 0.04357 1.66080 D17 -0.02800 0.00028 0.00000 0.02267 0.02268 -0.00532 D18 2.71560 -0.00015 0.00000 -0.01498 -0.01496 2.70063 D19 -1.79652 0.00002 0.00000 0.02754 0.02744 -1.76908 D20 -1.36363 -0.00004 0.00000 0.04205 0.04227 -1.32136 D21 -2.74960 0.00026 0.00000 0.06504 0.06519 -2.68441 D22 1.52324 0.00014 0.00000 0.06345 0.06356 1.58679 D23 -0.57968 -0.00011 0.00000 0.06058 0.06071 -0.51897 D24 0.80543 0.00012 0.00000 0.00491 0.00466 0.81009 D25 -1.20492 0.00000 0.00000 0.00332 0.00303 -1.20189 D26 2.97535 -0.00025 0.00000 0.00045 0.00018 2.97553 D27 -1.01942 -0.00013 0.00000 0.02220 0.02202 -0.99740 D28 -3.02977 -0.00025 0.00000 0.02061 0.02039 -3.00938 D29 1.15050 -0.00050 0.00000 0.01774 0.01754 1.16803 D30 -0.94284 0.00015 0.00000 0.01614 0.01656 -0.92627 D31 -2.95319 0.00003 0.00000 0.01456 0.01493 -2.93825 D32 1.22708 -0.00022 0.00000 0.01169 0.01208 1.23916 D33 1.06524 -0.00060 0.00000 -0.00280 -0.00251 1.06273 D34 2.99399 0.00049 0.00000 0.01222 0.01245 3.00643 D35 -1.04018 -0.00062 0.00000 -0.00681 -0.00678 -1.04695 D36 0.88857 0.00047 0.00000 0.00821 0.00818 0.89675 D37 0.55245 0.00115 0.00000 0.05093 0.05082 0.60327 D38 -1.55047 0.00064 0.00000 0.05322 0.05319 -1.49728 D39 2.71878 0.00069 0.00000 0.05368 0.05361 2.77239 D40 -2.96874 0.00051 0.00000 0.01537 0.01534 -2.95339 D41 1.21152 0.00001 0.00000 0.01766 0.01771 1.22924 D42 -0.80241 0.00006 0.00000 0.01812 0.01813 -0.78428 D43 -1.15340 0.00025 0.00000 0.01959 0.01964 -1.13376 D44 3.02686 -0.00025 0.00000 0.02188 0.02201 3.04887 D45 1.01293 -0.00020 0.00000 0.02234 0.02243 1.03536 D46 -1.25254 0.00033 0.00000 0.01543 0.01530 -1.23724 D47 2.92772 -0.00018 0.00000 0.01772 0.01767 2.94540 D48 0.91379 -0.00013 0.00000 0.01818 0.01809 0.93188 D49 -1.00536 -0.00168 0.00000 -0.00117 -0.00113 -1.00648 D50 -2.94939 -0.00163 0.00000 -0.00981 -0.01003 -2.95943 D51 1.10016 -0.00037 0.00000 -0.00627 -0.00618 1.09399 D52 -0.84387 -0.00032 0.00000 -0.01491 -0.01508 -0.85895 D53 0.01534 0.00021 0.00000 -0.07249 -0.07236 -0.05702 D54 2.10203 0.00034 0.00000 -0.07665 -0.07664 2.02539 D55 -2.14901 -0.00008 0.00000 -0.07782 -0.07773 -2.22674 D56 2.18589 0.00003 0.00000 -0.08157 -0.08152 2.10437 D57 -2.01060 0.00016 0.00000 -0.08573 -0.08580 -2.09640 D58 0.02155 -0.00026 0.00000 -0.08689 -0.08690 -0.06535 D59 -2.06855 0.00008 0.00000 -0.08001 -0.07990 -2.14845 D60 0.01814 0.00020 0.00000 -0.08418 -0.08418 -0.06604 D61 2.05029 -0.00022 0.00000 -0.08534 -0.08527 1.96502 D62 -0.03058 -0.00034 0.00000 0.00267 0.00255 -0.02803 D63 -0.04033 0.00004 0.00000 0.00330 0.00322 -0.03711 D64 -1.84117 0.00011 0.00000 0.00230 0.00227 -1.83890 D65 1.82437 0.00022 0.00000 0.02938 0.02929 1.85367 D66 -0.05743 -0.00001 0.00000 0.00893 0.00867 -0.04876 D67 -0.06718 0.00038 0.00000 0.00956 0.00934 -0.05784 D68 -1.86803 0.00045 0.00000 0.00856 0.00840 -1.85963 D69 1.79752 0.00056 0.00000 0.03564 0.03542 1.83294 D70 1.80443 -0.00039 0.00000 -0.06567 -0.06575 1.73869 D71 1.79469 0.00000 0.00000 -0.06503 -0.06507 1.72961 D72 -0.00616 0.00007 0.00000 -0.06603 -0.06602 -0.07218 D73 -2.62380 0.00018 0.00000 -0.03895 -0.03900 -2.66280 D74 -1.85732 -0.00063 0.00000 -0.03110 -0.03114 -1.88846 D75 -1.86706 -0.00025 0.00000 -0.03047 -0.03047 -1.89753 D76 2.61527 -0.00018 0.00000 -0.03147 -0.03141 2.58386 D77 -0.00236 -0.00007 0.00000 -0.00439 -0.00439 -0.00676 D78 -1.93052 -0.00040 0.00000 -0.00146 -0.00146 -1.93197 D79 1.20129 -0.00020 0.00000 0.01882 0.01895 1.22024 D80 -2.33633 -0.00012 0.00000 0.00792 0.00754 -2.32879 D81 0.79548 0.00008 0.00000 0.02820 0.02795 0.82343 D82 2.66567 0.00011 0.00000 0.03184 0.03154 2.69720 D83 -0.48571 0.00031 0.00000 0.05212 0.05195 -0.43376 D84 0.01357 0.00016 0.00000 -0.00265 -0.00257 0.01100 D85 -3.13780 0.00036 0.00000 0.01763 0.01784 -3.11997 D86 1.93505 0.00052 0.00000 0.03589 0.03577 1.97082 D87 -1.22333 0.00058 0.00000 0.06030 0.06023 -1.16310 D88 2.34009 0.00028 0.00000 0.04707 0.04717 2.38726 D89 -0.81830 0.00034 0.00000 0.07148 0.07164 -0.74667 D90 -0.00956 -0.00004 0.00000 0.01002 0.00997 0.00042 D91 3.11524 0.00003 0.00000 0.03443 0.03444 -3.13351 D92 -2.65809 -0.00007 0.00000 0.03126 0.03107 -2.62703 D93 0.46671 -0.00001 0.00000 0.05567 0.05553 0.52224 D94 -0.01960 -0.00016 0.00000 0.00895 0.00886 -0.01074 D95 3.12974 -0.00032 0.00000 -0.00715 -0.00725 3.12248 D96 0.01809 0.00012 0.00000 -0.01170 -0.01161 0.00648 D97 -3.11028 0.00008 0.00000 -0.03085 -0.03090 -3.14118 Item Value Threshold Converged? Maximum Force 0.010550 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.121617 0.001800 NO RMS Displacement 0.029170 0.001200 NO Predicted change in Energy=-6.520541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109487 0.709426 -0.760433 2 1 0 2.736476 1.271343 -1.468891 3 6 0 2.100606 -0.688057 -0.790383 4 1 0 2.712251 -1.231405 -1.524383 5 6 0 1.194565 1.358927 0.037282 6 1 0 1.040603 2.448916 -0.055763 7 6 0 1.157563 -1.357386 -0.002663 8 1 0 1.007672 -2.446001 -0.108878 9 6 0 0.748065 0.745379 1.321307 10 1 0 -0.278606 1.118805 1.585748 11 1 0 1.437824 1.115317 2.131003 12 6 0 0.769095 -0.776426 1.311524 13 1 0 1.520773 -1.136985 2.068969 14 1 0 -0.227457 -1.180839 1.637076 15 6 0 -0.465300 0.696790 -1.237339 16 1 0 -0.068656 1.321069 -2.040030 17 6 0 -0.467867 -0.718905 -1.207867 18 1 0 -0.127784 -1.371015 -2.019460 19 8 0 -2.290118 0.021086 0.099284 20 6 0 -1.620708 1.149613 -0.419649 21 6 0 -1.624300 -1.131067 -0.360694 22 8 0 -2.094954 2.234626 -0.124553 23 8 0 -2.084415 -2.201143 0.002705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100353 0.000000 3 C 1.397833 2.168860 0.000000 4 H 2.171122 2.503481 1.099133 0.000000 5 C 1.376694 2.157248 2.386647 3.384079 0.000000 6 H 2.159838 2.501918 3.391736 4.300699 1.104734 7 C 2.398351 3.398972 1.399226 2.179118 2.716859 8 H 3.405178 4.319380 2.179293 2.526754 3.812318 9 C 2.487651 3.466356 2.888484 3.982920 1.491483 10 H 3.372706 4.294741 3.817250 4.913413 2.150729 11 H 2.996045 3.830154 3.496560 4.526932 2.121836 12 C 2.880524 3.974249 2.489727 3.467741 2.522787 13 H 3.429481 4.449094 2.951887 3.786914 3.234771 14 H 3.844797 4.944201 3.399304 4.317321 3.321430 15 C 2.618612 3.261150 2.949821 3.727890 2.195048 16 H 2.599189 2.863117 3.209970 3.809785 2.431540 17 C 2.980450 3.781142 2.602364 3.236664 2.937935 18 H 3.304356 3.935628 2.634916 2.886242 3.664885 19 O 4.535356 5.411928 4.535730 5.406359 3.733186 20 C 3.771505 4.483389 4.166851 5.065986 2.859783 21 C 4.181910 5.100592 3.775687 4.491093 3.782123 22 O 4.517511 5.106651 5.156368 6.089509 3.407928 23 O 5.161647 6.120845 4.520267 5.126440 4.840144 6 7 8 9 10 6 H 0.000000 7 C 3.808469 0.000000 8 H 4.895315 1.104007 0.000000 9 C 2.209963 2.518374 3.506812 0.000000 10 H 2.490796 3.273706 4.151398 1.124024 0.000000 11 H 2.591953 3.278008 4.229075 1.126157 1.800957 12 C 3.513691 1.488459 2.204980 1.521982 2.182837 13 H 4.195681 2.114748 2.592260 2.167804 2.925724 14 H 4.201048 2.153646 2.484860 2.182125 2.300786 15 C 2.594959 2.894435 3.649685 2.832187 2.860554 16 H 2.537678 3.581704 4.367911 3.506714 3.637479 17 C 3.692954 2.121839 2.523460 3.165334 3.349221 18 H 4.451191 2.391606 2.468842 4.050551 4.384002 19 O 4.124573 3.714443 4.123744 3.353878 2.731436 20 C 2.983819 3.765330 4.464683 2.967392 2.413256 21 C 4.473362 2.813925 2.952920 3.460967 3.265188 22 O 3.143624 4.847297 5.615586 3.520103 2.733003 23 O 5.602874 3.349981 3.103773 4.294606 4.097441 11 12 13 14 15 11 H 0.000000 12 C 2.167357 0.000000 13 H 2.254683 1.126386 0.000000 14 H 2.879142 1.123677 1.801323 0.000000 15 C 3.891372 3.192303 4.270702 3.441558 0.000000 16 H 4.439520 4.041563 5.045017 4.450379 1.091497 17 C 4.259587 2.807261 3.855793 2.892210 1.416004 18 H 5.085206 3.500484 4.414495 3.662835 2.236392 19 O 4.384379 3.385903 4.443386 2.839718 2.360740 20 C 3.982665 3.523882 4.614180 3.406211 1.486146 21 C 4.542180 2.941160 3.974265 2.438182 2.335133 22 O 4.338307 4.396764 5.408585 4.272738 2.501800 23 O 5.285331 3.447513 4.289436 2.675907 3.543621 16 17 18 19 20 16 H 0.000000 17 C 2.239053 0.000000 18 H 2.692812 1.095257 0.000000 19 O 3.346866 2.361530 3.332073 0.000000 20 C 2.250310 2.332742 3.337931 1.411019 0.000000 21 C 3.354575 1.491615 2.246919 1.407959 2.281445 22 O 2.934199 3.541797 4.523393 2.233373 1.220347 23 O 4.543350 2.505142 2.933712 2.233818 3.408954 21 22 23 21 C 0.000000 22 O 3.406636 0.000000 23 O 1.220175 4.437607 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 -2.292552 -0.743467 -0.637394 2 1 0 -2.905062 -1.330137 -1.338413 3 6 0 -2.294836 0.652681 -0.705950 4 1 0 -2.900809 1.170241 -1.462933 5 6 0 -1.383338 -1.362750 0.190316 6 1 0 -1.219087 -2.453517 0.129613 7 6 0 -1.368293 1.351644 0.075588 8 1 0 -1.225978 2.438169 -0.058729 9 6 0 -0.959637 -0.710144 1.462757 10 1 0 0.066358 -1.067221 1.751303 11 1 0 -1.657378 -1.063547 2.272999 12 6 0 -0.993136 0.810573 1.410507 13 1 0 -1.758121 1.185381 2.147434 14 1 0 -0.004540 1.232435 1.738164 15 6 0 0.288358 -0.721702 -1.079616 16 1 0 -0.092025 -1.371315 -1.869981 17 6 0 0.278792 0.694236 -1.089370 18 1 0 -0.055488 1.320722 -1.923253 19 8 0 2.088960 0.006424 0.262307 20 6 0 1.436122 -1.141754 -0.234143 21 6 0 1.420010 1.139629 -0.238393 22 8 0 1.915237 -2.214059 0.097303 23 8 0 1.866204 2.223274 0.101388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212041 0.8806356 0.6742832 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5694833714 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.497963364131E-01 A.U. after 15 cycles Convg = 0.5292D-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 0.014624380 -0.010212773 -0.010614552 2 1 0.000005372 -0.000202117 -0.000763030 3 6 0.000865981 -0.000587983 0.001685649 4 1 -0.000300182 -0.000263113 0.000043652 5 6 -0.015469301 0.007949425 0.010586167 6 1 -0.000187202 -0.001292316 0.000588648 7 6 0.000903270 0.000866127 -0.003370441 8 1 0.000550729 0.000956799 -0.000114369 9 6 0.000067576 0.001283203 -0.000015429 10 1 -0.000063241 -0.000367778 0.000381575 11 1 -0.000070258 0.000279319 -0.000183716 12 6 0.000132747 0.000644695 0.001825070 13 1 -0.000190350 -0.000166131 0.000305271 14 1 -0.000227919 0.000342101 -0.000095111 15 6 -0.000366872 -0.003272894 0.001894478 16 1 -0.000763466 0.000116085 -0.000413638 17 6 -0.000689894 0.002079894 -0.001380298 18 1 -0.000584294 0.000764354 0.000352422 19 8 0.000091923 0.000136065 0.000359289 20 6 0.000569867 -0.000790848 -0.001096973 21 6 0.001602315 0.001785135 -0.000206522 22 8 -0.000012755 0.000458170 0.000469123 23 8 -0.000488426 -0.000505420 -0.000237265 ------------------------------------------------------------------- Cartesian Forces: Max 0.015469301 RMS 0.003620656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018467964 RMS 0.001538838 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05385 -0.00264 0.00241 0.00476 0.00585 Eigenvalues --- 0.00812 0.00925 0.01118 0.01308 0.01514 Eigenvalues --- 0.01603 0.01805 0.02050 0.02180 0.02495 Eigenvalues --- 0.02595 0.02756 0.03133 0.03277 0.03344 Eigenvalues --- 0.03481 0.03859 0.04937 0.05052 0.05098 Eigenvalues --- 0.05882 0.06344 0.06368 0.06707 0.07123 Eigenvalues --- 0.07427 0.09889 0.10010 0.10109 0.10396 Eigenvalues --- 0.11685 0.14516 0.15868 0.16559 0.21542 Eigenvalues --- 0.24089 0.24815 0.25760 0.26307 0.28529 Eigenvalues --- 0.29305 0.30763 0.31097 0.32199 0.32292 Eigenvalues --- 0.33426 0.35521 0.36097 0.36662 0.37059 Eigenvalues --- 0.38434 0.39757 0.41159 0.45639 0.57394 Eigenvalues --- 0.68794 1.18797 1.19569 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.44780 -0.41555 -0.26346 -0.22391 -0.22161 R14 D73 D76 D6 D18 1 -0.19178 0.13429 -0.13250 0.12882 -0.12554 RFO step: Lambda0=1.327138492D-04 Lambda=-3.24876612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06398398 RMS(Int)= 0.00234910 Iteration 2 RMS(Cart)= 0.00278547 RMS(Int)= 0.00064364 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00064363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07937 0.00039 0.00000 -0.00271 -0.00271 2.07666 R2 2.64152 -0.00270 0.00000 -0.00696 -0.00682 2.63470 R3 2.60157 0.01847 0.00000 0.08437 0.08477 2.68635 R4 2.07706 -0.00007 0.00000 0.00069 0.00069 2.07775 R5 2.64415 -0.00080 0.00000 -0.01428 -0.01459 2.62957 R6 2.08764 -0.00118 0.00000 -0.00547 -0.00465 2.08300 R7 2.81850 -0.00111 0.00000 -0.00992 -0.00959 2.80890 R8 4.14804 -0.00017 0.00000 -0.03415 -0.03510 4.11294 R9 4.59494 0.00037 0.00000 -0.04794 -0.04744 4.54751 R10 4.90376 -0.00040 0.00000 -0.07842 -0.07880 4.82496 R11 2.08627 -0.00105 0.00000 -0.00521 -0.00414 2.08213 R12 2.81278 0.00294 0.00000 0.01270 0.01298 2.82576 R13 4.00969 0.00076 0.00000 0.11352 0.11264 4.12233 R14 4.51948 -0.00008 0.00000 0.02943 0.03015 4.54963 R15 4.76865 0.00018 0.00000 0.04501 0.04428 4.81293 R16 2.12410 0.00003 0.00000 0.00186 0.00186 2.12595 R17 2.12813 -0.00008 0.00000 -0.00108 -0.00108 2.12704 R18 2.87613 0.00002 0.00000 -0.00008 0.00086 2.87699 R19 2.12856 0.00013 0.00000 0.00154 0.00154 2.13010 R20 2.12344 0.00005 0.00000 -0.00166 -0.00166 2.12178 R21 2.06263 -0.00006 0.00000 -0.01008 -0.00984 2.05279 R22 2.67586 -0.00248 0.00000 0.00302 0.00270 2.67856 R23 2.80841 -0.00085 0.00000 0.00118 0.00154 2.80995 R24 2.06974 -0.00021 0.00000 -0.01265 -0.01248 2.05726 R25 2.81874 -0.00088 0.00000 -0.00961 -0.00962 2.80913 R26 2.66644 -0.00088 0.00000 -0.00495 -0.00533 2.66111 R27 2.66066 -0.00041 0.00000 0.00089 0.00031 2.66097 R28 2.30612 0.00053 0.00000 0.00123 0.00123 2.30735 R29 2.30580 0.00056 0.00000 0.00099 0.00099 2.30678 A1 2.09482 0.00090 0.00000 0.01600 0.01552 2.11034 A2 2.10694 0.00180 0.00000 -0.00476 -0.00498 2.10197 A3 2.07129 -0.00280 0.00000 -0.01639 -0.01638 2.05491 A4 2.10017 -0.00004 0.00000 0.00288 0.00309 2.10326 A5 2.06061 0.00069 0.00000 -0.00646 -0.00710 2.05350 A6 2.11126 -0.00070 0.00000 -0.00092 -0.00093 2.11033 A7 2.10517 0.00041 0.00000 -0.00312 -0.00287 2.10230 A8 2.09870 -0.00034 0.00000 0.00754 0.00692 2.10562 A9 1.59456 -0.00023 0.00000 0.03163 0.03172 1.62628 A10 1.41303 0.00016 0.00000 0.01397 0.01388 1.42690 A11 2.02268 -0.00016 0.00000 -0.00960 -0.00923 2.01345 A12 1.44144 0.00008 0.00000 -0.01326 -0.01276 1.42868 A13 1.72080 0.00027 0.00000 0.00799 0.00714 1.72794 A14 2.18164 0.00019 0.00000 0.01194 0.01108 2.19272 A15 2.10485 -0.00194 0.00000 0.00512 0.00511 2.10996 A16 2.07859 0.00185 0.00000 0.00132 0.00070 2.07929 A17 1.62341 0.00156 0.00000 0.02958 0.02986 1.65327 A18 1.46078 0.00038 0.00000 0.04827 0.04899 1.50977 A19 2.02014 -0.00007 0.00000 0.00109 0.00152 2.02166 A20 1.41039 0.00033 0.00000 -0.03909 -0.03932 1.37107 A21 1.75597 -0.00131 0.00000 -0.01687 -0.01724 1.73874 A22 2.22246 -0.00131 0.00000 -0.02822 -0.02946 2.19300 A23 1.91698 0.00026 0.00000 0.01165 0.01152 1.92850 A24 1.87600 0.00035 0.00000 0.00787 0.00881 1.88481 A25 1.98411 -0.00074 0.00000 -0.01058 -0.01205 1.97206 A26 1.85579 -0.00019 0.00000 -0.01285 -0.01311 1.84269 A27 1.92444 0.00002 0.00000 -0.01013 -0.00954 1.91489 A28 1.90140 0.00034 0.00000 0.01433 0.01477 1.91617 A29 1.98182 0.00077 0.00000 -0.00301 -0.00491 1.97691 A30 1.86985 -0.00051 0.00000 -0.01020 -0.01024 1.85962 A31 1.92494 0.00027 0.00000 0.00623 0.00736 1.93230 A32 1.90177 0.00042 0.00000 -0.00373 -0.00265 1.89912 A33 1.92383 -0.00106 0.00000 0.00290 0.00290 1.92672 A34 1.85648 0.00011 0.00000 0.00802 0.00774 1.86422 A35 1.86593 0.00045 0.00000 -0.01706 -0.01894 1.84700 A36 1.74822 -0.00093 0.00000 -0.04995 -0.04907 1.69915 A37 1.30548 0.00025 0.00000 0.00085 0.00185 1.30733 A38 2.30048 0.00022 0.00000 -0.01026 -0.01286 2.28762 A39 1.56571 -0.00083 0.00000 -0.05975 -0.05948 1.50623 A40 2.19912 -0.00024 0.00000 0.02818 0.02852 2.22764 A41 2.10933 -0.00060 0.00000 0.01112 0.00930 2.11863 A42 1.86687 0.00084 0.00000 -0.00414 -0.00547 1.86140 A43 1.88733 0.00034 0.00000 0.00249 0.00129 1.88862 A44 1.76009 0.00015 0.00000 -0.01202 -0.01215 1.74794 A45 2.33543 0.00008 0.00000 -0.00158 -0.00338 2.33205 A46 1.30120 0.00008 0.00000 -0.04494 -0.04465 1.25655 A47 1.58766 0.00015 0.00000 0.01164 0.01198 1.59964 A48 2.18864 0.00009 0.00000 0.00330 0.00330 2.19194 A49 1.86449 -0.00065 0.00000 0.00032 0.00083 1.86531 A50 2.09102 0.00055 0.00000 0.02351 0.02199 2.11301 A51 1.88597 -0.00091 0.00000 -0.00390 -0.00450 1.88148 A52 1.90444 -0.00004 0.00000 0.00327 0.00367 1.90812 A53 2.35475 0.00008 0.00000 -0.00453 -0.00479 2.34996 A54 2.02395 -0.00004 0.00000 0.00140 0.00114 2.02509 A55 1.90293 0.00076 0.00000 0.00388 0.00372 1.90666 A56 2.35157 -0.00040 0.00000 0.00084 0.00079 2.35237 A57 2.02865 -0.00037 0.00000 -0.00457 -0.00461 2.02405 D1 -0.00791 -0.00001 0.00000 -0.02653 -0.02595 -0.03386 D2 -2.99112 0.00047 0.00000 0.00523 0.00573 -2.98539 D3 2.98233 -0.00059 0.00000 -0.06519 -0.06485 2.91748 D4 -0.00088 -0.00011 0.00000 -0.03343 -0.03316 -0.03405 D5 0.05191 -0.00031 0.00000 -0.03411 -0.03387 0.01804 D6 -2.72002 0.00001 0.00000 -0.01585 -0.01597 -2.73599 D7 1.80436 -0.00013 0.00000 -0.04510 -0.04474 1.75963 D8 1.37423 -0.00023 0.00000 -0.03999 -0.03932 1.33490 D9 -2.93724 0.00036 0.00000 0.00298 0.00298 -2.93426 D10 0.57402 0.00068 0.00000 0.02124 0.02088 0.59490 D11 -1.18479 0.00055 0.00000 -0.00801 -0.00788 -1.19267 D12 -1.61492 0.00044 0.00000 -0.00291 -0.00247 -1.61739 D13 2.97684 0.00006 0.00000 -0.04284 -0.04232 2.93451 D14 -0.60039 -0.00037 0.00000 -0.02309 -0.02246 -0.62285 D15 1.21308 -0.00062 0.00000 -0.02507 -0.02474 1.18835 D16 1.66080 -0.00111 0.00000 -0.02574 -0.02557 1.63523 D17 -0.00532 0.00048 0.00000 -0.01122 -0.01088 -0.01620 D18 2.70063 0.00005 0.00000 0.00854 0.00898 2.70962 D19 -1.76908 -0.00020 0.00000 0.00655 0.00671 -1.76237 D20 -1.32136 -0.00068 0.00000 0.00588 0.00587 -1.31549 D21 -2.68441 0.00021 0.00000 0.06712 0.06765 -2.61676 D22 1.58679 0.00010 0.00000 0.07197 0.07226 1.65906 D23 -0.51897 -0.00011 0.00000 0.05507 0.05515 -0.46383 D24 0.81009 0.00039 0.00000 0.08344 0.08360 0.89369 D25 -1.20189 0.00029 0.00000 0.08829 0.08821 -1.11367 D26 2.97553 0.00008 0.00000 0.07139 0.07110 3.04663 D27 -0.99740 0.00003 0.00000 0.11088 0.11124 -0.88616 D28 -3.00938 -0.00007 0.00000 0.11573 0.11586 -2.89353 D29 1.16803 -0.00028 0.00000 0.09883 0.09874 1.26677 D30 -0.92627 0.00030 0.00000 0.10184 0.10169 -0.82458 D31 -2.93825 0.00019 0.00000 0.10669 0.10631 -2.83194 D32 1.23916 -0.00002 0.00000 0.08979 0.08919 1.32836 D33 1.06273 -0.00089 0.00000 0.05695 0.05779 1.12052 D34 3.00643 -0.00021 0.00000 0.02731 0.02847 3.03490 D35 -1.04695 -0.00053 0.00000 0.04231 0.04321 -1.00374 D36 0.89675 0.00015 0.00000 0.01267 0.01389 0.91064 D37 0.60327 0.00169 0.00000 0.10214 0.10255 0.70582 D38 -1.49728 0.00105 0.00000 0.11564 0.11569 -1.38159 D39 2.77239 0.00107 0.00000 0.10859 0.10845 2.88084 D40 -2.95339 0.00079 0.00000 0.12195 0.12233 -2.83106 D41 1.22924 0.00015 0.00000 0.13545 0.13547 1.36471 D42 -0.78428 0.00017 0.00000 0.12840 0.12823 -0.65605 D43 -1.13376 0.00011 0.00000 0.07694 0.07746 -1.05630 D44 3.04887 -0.00054 0.00000 0.09044 0.09060 3.13948 D45 1.03536 -0.00051 0.00000 0.08339 0.08336 1.11872 D46 -1.23724 0.00041 0.00000 0.05149 0.05301 -1.18423 D47 2.94540 -0.00023 0.00000 0.06500 0.06615 3.01155 D48 0.93188 -0.00021 0.00000 0.05795 0.05891 0.99079 D49 -1.00648 -0.00245 0.00000 0.05573 0.05640 -0.95008 D50 -2.95943 -0.00191 0.00000 0.05971 0.06026 -2.89917 D51 1.09399 -0.00037 0.00000 0.06154 0.06134 1.15533 D52 -0.85895 0.00016 0.00000 0.06552 0.06519 -0.79376 D53 -0.05702 0.00048 0.00000 -0.10010 -0.09917 -0.15620 D54 2.02539 0.00061 0.00000 -0.11750 -0.11694 1.90845 D55 -2.22674 0.00038 0.00000 -0.10835 -0.10749 -2.33423 D56 2.10437 0.00029 0.00000 -0.10041 -0.10013 2.00424 D57 -2.09640 0.00042 0.00000 -0.11781 -0.11790 -2.21430 D58 -0.06535 0.00019 0.00000 -0.10866 -0.10845 -0.17379 D59 -2.14845 0.00027 0.00000 -0.11331 -0.11285 -2.26131 D60 -0.06604 0.00041 0.00000 -0.13071 -0.13063 -0.19666 D61 1.96502 0.00018 0.00000 -0.12156 -0.12117 1.84384 D62 -0.02803 -0.00067 0.00000 -0.08142 -0.08043 -0.10846 D63 -0.03711 -0.00019 0.00000 -0.11095 -0.11032 -0.14742 D64 -1.83890 -0.00051 0.00000 -0.03761 -0.03684 -1.87574 D65 1.85367 -0.00064 0.00000 -0.09386 -0.09329 1.76038 D66 -0.04876 -0.00038 0.00000 -0.11358 -0.11310 -0.16186 D67 -0.05784 0.00009 0.00000 -0.14312 -0.14299 -0.20082 D68 -1.85963 -0.00023 0.00000 -0.06977 -0.06951 -1.92914 D69 1.83294 -0.00035 0.00000 -0.12602 -0.12596 1.70698 D70 1.73869 -0.00003 0.00000 -0.09153 -0.09176 1.64693 D71 1.72961 0.00045 0.00000 -0.12107 -0.12165 1.60796 D72 -0.07218 0.00013 0.00000 -0.04772 -0.04817 -0.12035 D73 -2.66280 0.00000 0.00000 -0.10397 -0.10462 -2.76742 D74 -1.88846 -0.00014 0.00000 -0.01669 -0.01634 -1.90480 D75 -1.89753 0.00033 0.00000 -0.04623 -0.04623 -1.94376 D76 2.58386 0.00001 0.00000 0.02712 0.02725 2.61111 D77 -0.00676 -0.00012 0.00000 -0.02913 -0.02920 -0.03596 D78 -1.93197 -0.00018 0.00000 0.08600 0.08662 -1.84535 D79 1.22024 -0.00041 0.00000 0.06889 0.06945 1.28970 D80 -2.32879 0.00007 0.00000 0.08364 0.08378 -2.24501 D81 0.82343 -0.00016 0.00000 0.06653 0.06661 0.89004 D82 2.69720 0.00018 0.00000 0.12247 0.12258 2.81978 D83 -0.43376 -0.00005 0.00000 0.10537 0.10541 -0.32836 D84 0.01100 0.00020 0.00000 0.04625 0.04608 0.05709 D85 -3.11997 -0.00003 0.00000 0.02914 0.02891 -3.09105 D86 1.97082 0.00021 0.00000 0.00093 0.00022 1.97104 D87 -1.16310 0.00002 0.00000 -0.02488 -0.02522 -1.18832 D88 2.38726 -0.00007 0.00000 0.00673 0.00563 2.39288 D89 -0.74667 -0.00026 0.00000 -0.01907 -0.01981 -0.76648 D90 0.00042 0.00000 0.00000 0.00301 0.00347 0.00388 D91 -3.13351 -0.00019 0.00000 -0.02279 -0.02197 3.12771 D92 -2.62703 0.00002 0.00000 -0.04241 -0.04326 -2.67028 D93 0.52224 -0.00016 0.00000 -0.06822 -0.06869 0.45354 D94 -0.01074 -0.00019 0.00000 -0.04436 -0.04392 -0.05466 D95 3.12248 -0.00001 0.00000 -0.03093 -0.03037 3.09211 D96 0.00648 0.00013 0.00000 0.02599 0.02541 0.03189 D97 -3.14118 0.00027 0.00000 0.04644 0.04551 -3.09567 Item Value Threshold Converged? Maximum Force 0.018468 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.340766 0.001800 NO RMS Displacement 0.064098 0.001200 NO Predicted change in Energy=-2.280437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.141439 0.692668 -0.749906 2 1 0 2.761625 1.280008 -1.441297 3 6 0 2.145480 -0.700922 -0.791671 4 1 0 2.747409 -1.235143 -1.540795 5 6 0 1.145813 1.327995 0.041236 6 1 0 0.973979 2.413536 -0.042930 7 6 0 1.200229 -1.372907 -0.022759 8 1 0 1.023987 -2.451999 -0.158745 9 6 0 0.668204 0.703702 1.302804 10 1 0 -0.403406 0.983834 1.499825 11 1 0 1.257498 1.145310 2.154069 12 6 0 0.812124 -0.811907 1.307904 13 1 0 1.631421 -1.096794 2.027749 14 1 0 -0.130765 -1.293197 1.682064 15 6 0 -0.470343 0.708649 -1.278419 16 1 0 -0.031224 1.325035 -2.057697 17 6 0 -0.504001 -0.706751 -1.210421 18 1 0 -0.178997 -1.386694 -1.996052 19 8 0 -2.238788 0.107705 0.167805 20 6 0 -1.597493 1.202227 -0.443575 21 6 0 -1.618333 -1.068417 -0.295422 22 8 0 -2.056076 2.304137 -0.186030 23 8 0 -2.094969 -2.118006 0.106173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098919 0.000000 3 C 1.394221 2.173875 0.000000 4 H 2.170060 2.517159 1.099498 0.000000 5 C 1.421554 2.193411 2.410305 3.411393 0.000000 6 H 2.196399 2.536926 3.410701 4.324525 1.102276 7 C 2.383530 3.389420 1.391506 2.171906 2.702208 8 H 3.389263 4.311869 2.173618 2.522100 3.787240 9 C 2.526690 3.499233 2.922694 4.020979 1.486408 10 H 3.409150 4.330744 3.819185 4.908856 2.155460 11 H 3.069089 3.899641 3.588101 4.640949 2.123656 12 C 2.874962 3.966708 2.489653 3.469804 2.508980 13 H 3.343300 4.354404 2.893113 3.741534 3.172010 14 H 3.875699 4.974202 3.413421 4.321351 3.345536 15 C 2.664768 3.286122 3.011037 3.768434 2.176474 16 H 2.613555 2.860417 3.231929 3.813463 2.406438 17 C 3.028002 3.829469 2.682375 3.310591 2.903226 18 H 3.355749 4.008281 2.706291 2.965481 3.643515 19 O 4.513398 5.382158 4.560294 5.439183 3.600090 20 C 3.785908 4.472517 4.213430 5.101258 2.788653 21 C 4.176584 5.100212 3.814132 4.542956 3.673776 22 O 4.531437 5.082792 5.200986 6.118444 3.355085 23 O 5.155571 6.125984 4.560227 5.190432 4.730942 6 7 8 9 10 6 H 0.000000 7 C 3.793250 0.000000 8 H 4.867171 1.101814 0.000000 9 C 2.197279 2.520411 3.495877 0.000000 10 H 2.514226 3.231739 4.073482 1.125006 0.000000 11 H 2.552565 3.329156 4.283021 1.125584 1.792404 12 C 3.500634 1.495329 2.210395 1.522436 2.176932 13 H 4.128239 2.113468 2.643164 2.166822 2.957741 14 H 4.235084 2.164329 2.462692 2.183985 2.300524 15 C 2.553261 2.949639 3.671020 2.821175 2.792642 16 H 2.500910 3.596713 4.357233 3.488298 3.593174 17 C 3.644674 2.181446 2.546892 3.111228 3.195877 18 H 4.425584 2.407559 2.440849 3.996243 4.229766 19 O 3.960193 3.749048 4.159858 3.177111 2.431153 20 C 2.870584 3.825656 4.506290 2.903747 2.291363 21 C 4.348314 2.848043 2.985771 3.304994 2.985079 22 O 3.035404 4.914349 5.666424 3.492809 2.704926 23 O 5.474993 3.380847 3.147955 4.126631 3.798034 11 12 13 14 15 11 H 0.000000 12 C 2.178314 0.000000 13 H 2.276577 1.127202 0.000000 14 H 2.845414 1.122798 1.806480 0.000000 15 C 3.867569 3.262803 4.313674 3.589869 0.000000 16 H 4.408184 4.074927 5.031949 4.566274 1.086292 17 C 4.225258 2.843450 3.898449 2.974843 1.417432 18 H 5.069327 3.496974 4.421835 3.679620 2.233907 19 O 4.152817 3.384313 4.459677 2.949452 2.362222 20 C 3.860307 3.595924 4.671062 3.591207 1.486960 21 C 4.378470 2.922939 3.994850 2.484720 2.332837 22 O 4.218853 4.490895 5.483136 4.487472 2.500689 23 O 5.107069 3.406060 4.315242 2.649876 3.542102 16 17 18 19 20 16 H 0.000000 17 C 2.251566 0.000000 18 H 2.716452 1.088653 0.000000 19 O 3.362750 2.360578 3.340396 0.000000 20 C 2.252481 2.329801 3.335390 1.408198 0.000000 21 C 3.369442 1.486526 2.250584 1.408122 2.275568 22 O 2.926056 3.538892 4.519053 2.232239 1.220997 23 O 4.560254 2.501248 2.936855 2.231205 3.402007 21 22 23 21 C 0.000000 22 O 3.402603 0.000000 23 O 1.220696 4.431957 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 -2.261804 -0.926413 -0.551828 2 1 0 -2.826264 -1.619655 -1.190907 3 6 0 -2.391446 0.453557 -0.702585 4 1 0 -3.038811 0.870954 -1.487184 5 6 0 -1.213245 -1.405496 0.279929 6 1 0 -0.944218 -2.474438 0.279889 7 6 0 -1.510903 1.266154 0.004959 8 1 0 -1.432609 2.342679 -0.216308 9 6 0 -0.794319 -0.643563 1.485485 10 1 0 0.298110 -0.809865 1.696630 11 1 0 -1.341712 -1.068071 2.372667 12 6 0 -1.074288 0.848663 1.372832 13 1 0 -1.916192 1.114442 2.073647 14 1 0 -0.178762 1.440685 1.701797 15 6 0 0.340976 -0.749028 -1.095021 16 1 0 -0.040504 -1.461738 -1.820657 17 6 0 0.246874 0.664614 -1.138316 18 1 0 -0.137818 1.248716 -1.972584 19 8 0 2.047519 0.120284 0.287767 20 6 0 1.507729 -1.072117 -0.231683 21 6 0 1.323731 1.195798 -0.261970 22 8 0 2.063688 -2.104669 0.108285 23 8 0 1.703661 2.312294 0.052972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256547 0.8816600 0.6768349 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9314761801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.479822084069E-01 A.U. after 16 cycles Convg = 0.4474D-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 -0.020473574 0.013898616 0.015039545 2 1 -0.000318534 0.000143106 0.001077299 3 6 -0.001957637 0.002709524 -0.002599278 4 1 0.000882622 -0.000038212 0.000643798 5 6 0.018134299 -0.009206451 -0.015763596 6 1 0.001628538 -0.000318082 -0.000934677 7 6 -0.005055995 -0.001953833 0.006264987 8 1 0.000782078 -0.000213040 0.000294686 9 6 0.001465755 -0.002451987 0.000039029 10 1 0.001056109 0.000553715 0.001493100 11 1 0.001111315 -0.001001888 -0.000185210 12 6 0.003267049 -0.000764358 -0.002343118 13 1 -0.000980273 -0.000427182 0.000429015 14 1 -0.000144543 0.000378239 -0.000844534 15 6 0.001279017 -0.010865990 0.007626437 16 1 -0.001239692 0.000338480 -0.004758014 17 6 0.002815549 0.010337336 -0.000589729 18 1 0.000511476 -0.001884018 -0.001521573 19 8 -0.001850618 -0.000020314 -0.000918896 20 6 -0.000159177 0.003459017 -0.000984027 21 6 -0.001135849 -0.002221309 -0.001927560 22 8 -0.000003385 0.000055213 -0.000180894 23 8 0.000385469 -0.000506580 0.000643211 ------------------------------------------------------------------- Cartesian Forces: Max 0.020473574 RMS 0.005354830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027420684 RMS 0.002339490 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.05441 -0.00152 0.00262 0.00507 0.00586 Eigenvalues --- 0.00813 0.00948 0.01153 0.01317 0.01513 Eigenvalues --- 0.01607 0.01825 0.02046 0.02187 0.02512 Eigenvalues --- 0.02585 0.02831 0.03121 0.03278 0.03341 Eigenvalues --- 0.03533 0.03850 0.04907 0.05020 0.05038 Eigenvalues --- 0.05893 0.06355 0.06379 0.06707 0.07180 Eigenvalues --- 0.07450 0.09871 0.09957 0.10064 0.10351 Eigenvalues --- 0.11642 0.14511 0.15852 0.16555 0.21599 Eigenvalues --- 0.23999 0.24769 0.25707 0.26223 0.28626 Eigenvalues --- 0.29408 0.30752 0.31135 0.32199 0.32292 Eigenvalues --- 0.33469 0.35628 0.36124 0.36642 0.37041 Eigenvalues --- 0.38401 0.40006 0.41132 0.46515 0.57407 Eigenvalues --- 0.68826 1.18795 1.19565 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.44147 -0.42176 -0.25367 -0.22601 -0.21809 R14 D73 D76 D82 D6 1 -0.19481 0.14326 -0.13255 -0.13015 0.12946 RFO step: Lambda0=1.765623477D-04 Lambda=-4.15959962D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08049848 RMS(Int)= 0.00289516 Iteration 2 RMS(Cart)= 0.00355577 RMS(Int)= 0.00104562 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00104561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07666 -0.00078 0.00000 0.00258 0.00258 2.07924 R2 2.63470 0.00101 0.00000 0.00602 0.00569 2.64038 R3 2.68635 -0.02742 0.00000 -0.08976 -0.08988 2.59647 R4 2.07775 0.00006 0.00000 -0.00131 -0.00131 2.07644 R5 2.62957 0.00020 0.00000 0.02533 0.02515 2.65471 R6 2.08300 -0.00062 0.00000 0.00262 0.00476 2.08776 R7 2.80890 0.00196 0.00000 0.01599 0.01618 2.82509 R8 4.11294 0.00053 0.00000 -0.04279 -0.04523 4.06771 R9 4.54751 0.00104 0.00000 0.06883 0.06923 4.61674 R10 4.82496 0.00051 0.00000 0.00983 0.00929 4.83426 R11 2.08213 -0.00024 0.00000 -0.00288 -0.00098 2.08115 R12 2.82576 -0.00487 0.00000 -0.01974 -0.01912 2.80664 R13 4.12233 -0.00051 0.00000 0.00358 0.00328 4.12562 R14 4.54963 0.00066 0.00000 -0.01854 -0.01786 4.53177 R15 4.81293 0.00022 0.00000 0.02541 0.02430 4.83722 R16 2.12595 -0.00061 0.00000 -0.00209 -0.00209 2.12386 R17 2.12704 0.00005 0.00000 -0.00111 -0.00111 2.12593 R18 2.87699 -0.00142 0.00000 0.00066 0.00142 2.87841 R19 2.13010 -0.00033 0.00000 -0.00013 -0.00013 2.12998 R20 2.12178 -0.00032 0.00000 -0.00053 -0.00053 2.12125 R21 2.05279 0.00247 0.00000 0.03105 0.03217 2.08496 R22 2.67856 -0.00630 0.00000 -0.05832 -0.05832 2.62024 R23 2.80995 0.00081 0.00000 0.00397 0.00418 2.81413 R24 2.05726 0.00109 0.00000 0.01952 0.02049 2.07775 R25 2.80913 0.00051 0.00000 0.00640 0.00649 2.81562 R26 2.66111 0.00109 0.00000 0.00799 0.00762 2.66872 R27 2.66097 0.00109 0.00000 0.00914 0.00867 2.66963 R28 2.30735 0.00001 0.00000 -0.00176 -0.00176 2.30559 R29 2.30678 0.00050 0.00000 -0.00031 -0.00031 2.30647 A1 2.11034 -0.00110 0.00000 -0.01134 -0.01125 2.09910 A2 2.10197 -0.00229 0.00000 0.00405 0.00438 2.10635 A3 2.05491 0.00350 0.00000 0.00849 0.00790 2.06281 A4 2.10326 0.00030 0.00000 -0.00009 -0.00007 2.10319 A5 2.05350 -0.00089 0.00000 0.00280 0.00224 2.05574 A6 2.11033 0.00064 0.00000 0.00110 0.00126 2.11159 A7 2.10230 -0.00115 0.00000 -0.00095 -0.00087 2.10142 A8 2.10562 0.00072 0.00000 0.00829 0.00856 2.11418 A9 1.62628 0.00005 0.00000 -0.03872 -0.03934 1.58694 A10 1.42690 -0.00095 0.00000 -0.07406 -0.07342 1.35349 A11 2.01345 0.00017 0.00000 -0.01107 -0.01119 2.00226 A12 1.42868 0.00022 0.00000 0.05817 0.05877 1.48745 A13 1.72794 0.00041 0.00000 0.02411 0.02372 1.75166 A14 2.19272 0.00096 0.00000 0.03019 0.02721 2.21993 A15 2.10996 0.00182 0.00000 -0.01427 -0.01438 2.09558 A16 2.07929 -0.00239 0.00000 -0.03258 -0.03251 2.04677 A17 1.65327 -0.00313 0.00000 -0.02853 -0.02934 1.62393 A18 1.50977 -0.00141 0.00000 0.01703 0.01764 1.52741 A19 2.02166 0.00051 0.00000 0.04119 0.04130 2.06296 A20 1.37107 -0.00041 0.00000 -0.03383 -0.03326 1.33781 A21 1.73874 0.00302 0.00000 0.02986 0.02974 1.76847 A22 2.19300 0.00309 0.00000 0.02728 0.02585 2.21885 A23 1.92850 0.00060 0.00000 -0.00381 -0.00303 1.92547 A24 1.88481 -0.00036 0.00000 0.00532 0.00583 1.89064 A25 1.97206 0.00045 0.00000 0.00411 0.00196 1.97402 A26 1.84269 -0.00004 0.00000 -0.00155 -0.00191 1.84078 A27 1.91489 -0.00068 0.00000 -0.00382 -0.00370 1.91119 A28 1.91617 0.00000 0.00000 -0.00048 0.00074 1.91691 A29 1.97691 -0.00169 0.00000 -0.01138 -0.01364 1.96327 A30 1.85962 0.00096 0.00000 0.00235 0.00307 1.86269 A31 1.93230 0.00006 0.00000 0.00580 0.00640 1.93870 A32 1.89912 0.00009 0.00000 0.00292 0.00367 1.90279 A33 1.92672 0.00099 0.00000 -0.00025 0.00040 1.92713 A34 1.86422 -0.00035 0.00000 0.00135 0.00095 1.86517 A35 1.84700 0.00019 0.00000 -0.00218 -0.00405 1.84294 A36 1.69915 0.00122 0.00000 -0.00042 -0.00026 1.69889 A37 1.30733 0.00015 0.00000 0.08104 0.08145 1.38878 A38 2.28762 -0.00003 0.00000 -0.00916 -0.01330 2.27432 A39 1.50623 0.00054 0.00000 -0.04638 -0.04468 1.46154 A40 2.22764 -0.00050 0.00000 -0.00647 -0.00552 2.22212 A41 2.11863 -0.00096 0.00000 -0.03816 -0.04026 2.07837 A42 1.86140 0.00099 0.00000 0.02096 0.02088 1.88228 A43 1.88862 0.00008 0.00000 0.01245 0.01031 1.89893 A44 1.74794 -0.00032 0.00000 0.05105 0.05221 1.80015 A45 2.33205 -0.00008 0.00000 0.00434 -0.00088 2.33117 A46 1.25655 -0.00031 0.00000 -0.05431 -0.05222 1.20432 A47 1.59964 -0.00022 0.00000 0.08243 0.08308 1.68272 A48 2.19194 0.00032 0.00000 0.00934 0.00995 2.20190 A49 1.86531 0.00142 0.00000 0.00331 0.00253 1.86784 A50 2.11301 -0.00196 0.00000 -0.03571 -0.03629 2.07672 A51 1.88148 -0.00075 0.00000 -0.00108 -0.00140 1.88008 A52 1.90812 -0.00076 0.00000 -0.01696 -0.01677 1.89135 A53 2.34996 0.00024 0.00000 0.00861 0.00832 2.35828 A54 2.02509 0.00053 0.00000 0.00850 0.00827 2.03335 A55 1.90666 -0.00089 0.00000 -0.00695 -0.00673 1.89992 A56 2.35237 0.00025 0.00000 0.00361 0.00350 2.35586 A57 2.02405 0.00064 0.00000 0.00334 0.00325 2.02730 D1 -0.03386 0.00011 0.00000 0.00708 0.00717 -0.02669 D2 -2.98539 -0.00024 0.00000 -0.01527 -0.01426 -2.99965 D3 2.91748 0.00046 0.00000 0.01470 0.01392 2.93140 D4 -0.03405 0.00011 0.00000 -0.00765 -0.00750 -0.04155 D5 0.01804 0.00008 0.00000 -0.02564 -0.02556 -0.00753 D6 -2.73599 0.00081 0.00000 -0.01201 -0.01268 -2.74867 D7 1.75963 0.00016 0.00000 -0.01799 -0.01764 1.74198 D8 1.33490 0.00007 0.00000 -0.00340 -0.00207 1.33284 D9 -2.93426 -0.00040 0.00000 -0.03146 -0.03056 -2.96483 D10 0.59490 0.00034 0.00000 -0.01783 -0.01768 0.57721 D11 -1.19267 -0.00031 0.00000 -0.02381 -0.02265 -1.21532 D12 -1.61739 -0.00040 0.00000 -0.00922 -0.00707 -1.62446 D13 2.93451 -0.00071 0.00000 -0.01896 -0.02031 2.91421 D14 -0.62285 -0.00078 0.00000 -0.02492 -0.02538 -0.64823 D15 1.18835 0.00035 0.00000 -0.01427 -0.01446 1.17388 D16 1.63523 0.00109 0.00000 0.00707 0.00468 1.63990 D17 -0.01620 -0.00103 0.00000 -0.04128 -0.04169 -0.05790 D18 2.70962 -0.00109 0.00000 -0.04724 -0.04677 2.66285 D19 -1.76237 0.00004 0.00000 -0.03659 -0.03585 -1.79822 D20 -1.31549 0.00078 0.00000 -0.01525 -0.01671 -1.33220 D21 -2.61676 -0.00108 0.00000 0.07603 0.07683 -2.53993 D22 1.65906 -0.00115 0.00000 0.07691 0.07745 1.73651 D23 -0.46383 -0.00119 0.00000 0.07116 0.07114 -0.39269 D24 0.89369 -0.00009 0.00000 0.08712 0.08714 0.98083 D25 -1.11367 -0.00016 0.00000 0.08800 0.08776 -1.02592 D26 3.04663 -0.00020 0.00000 0.08225 0.08145 3.12807 D27 -0.88616 -0.00058 0.00000 0.04715 0.04702 -0.83914 D28 -2.89353 -0.00065 0.00000 0.04803 0.04763 -2.84590 D29 1.26677 -0.00068 0.00000 0.04227 0.04132 1.30810 D30 -0.82458 -0.00109 0.00000 -0.00101 -0.00190 -0.82648 D31 -2.83194 -0.00116 0.00000 -0.00013 -0.00129 -2.83323 D32 1.32836 -0.00120 0.00000 -0.00589 -0.00759 1.32076 D33 1.12052 0.00135 0.00000 0.10362 0.10410 1.22462 D34 3.03490 0.00288 0.00000 0.12530 0.12530 -3.12298 D35 -1.00374 0.00053 0.00000 0.09972 0.10058 -0.90316 D36 0.91064 0.00206 0.00000 0.12141 0.12179 1.03243 D37 0.70582 -0.00175 0.00000 0.07407 0.07368 0.77950 D38 -1.38159 -0.00151 0.00000 0.07558 0.07510 -1.30649 D39 2.88084 -0.00166 0.00000 0.06968 0.06891 2.94974 D40 -2.83106 -0.00146 0.00000 0.05656 0.05618 -2.77488 D41 1.36471 -0.00122 0.00000 0.05806 0.05760 1.42230 D42 -0.65605 -0.00138 0.00000 0.05217 0.05140 -0.60464 D43 -1.05630 0.00080 0.00000 0.09891 0.10007 -0.95623 D44 3.13948 0.00104 0.00000 0.10042 0.10148 -3.04223 D45 1.11872 0.00088 0.00000 0.09452 0.09529 1.21401 D46 -1.18423 0.00004 0.00000 0.05698 0.05758 -1.12665 D47 3.01155 0.00028 0.00000 0.05848 0.05900 3.07054 D48 0.99079 0.00013 0.00000 0.05259 0.05280 1.04359 D49 -0.95008 0.00292 0.00000 0.09757 0.09709 -0.85299 D50 -2.89917 0.00146 0.00000 0.06820 0.06715 -2.83202 D51 1.15533 0.00027 0.00000 0.06276 0.06156 1.21689 D52 -0.79376 -0.00118 0.00000 0.03339 0.03163 -0.76214 D53 -0.15620 -0.00040 0.00000 -0.10607 -0.10610 -0.26229 D54 1.90845 -0.00018 0.00000 -0.10821 -0.10822 1.80023 D55 -2.33423 0.00001 0.00000 -0.10500 -0.10467 -2.43891 D56 2.00424 0.00019 0.00000 -0.11095 -0.11141 1.89283 D57 -2.21430 0.00041 0.00000 -0.11309 -0.11354 -2.32783 D58 -0.17379 0.00060 0.00000 -0.10988 -0.10998 -0.28378 D59 -2.26131 -0.00025 0.00000 -0.11527 -0.11539 -2.37670 D60 -0.19666 -0.00002 0.00000 -0.11741 -0.11752 -0.31418 D61 1.84384 0.00017 0.00000 -0.11420 -0.11397 1.72987 D62 -0.10846 0.00147 0.00000 -0.09445 -0.09549 -0.20395 D63 -0.14742 0.00056 0.00000 -0.16252 -0.16263 -0.31005 D64 -1.87574 0.00079 0.00000 -0.08756 -0.08780 -1.96354 D65 1.76038 0.00176 0.00000 -0.02997 -0.03023 1.73015 D66 -0.16186 0.00137 0.00000 -0.15029 -0.15009 -0.31195 D67 -0.20082 0.00046 0.00000 -0.21837 -0.21723 -0.41805 D68 -1.92914 0.00068 0.00000 -0.14341 -0.14241 -2.07154 D69 1.70698 0.00165 0.00000 -0.08581 -0.08483 1.62215 D70 1.64693 0.00105 0.00000 -0.03165 -0.03243 1.61450 D71 1.60796 0.00014 0.00000 -0.09972 -0.09956 1.50840 D72 -0.12035 0.00037 0.00000 -0.02476 -0.02474 -0.14509 D73 -2.76742 0.00134 0.00000 0.03284 0.03284 -2.73458 D74 -1.90480 -0.00031 0.00000 -0.10071 -0.10119 -2.00598 D75 -1.94376 -0.00122 0.00000 -0.16878 -0.16832 -2.11208 D76 2.61111 -0.00099 0.00000 -0.09382 -0.09350 2.51761 D77 -0.03596 -0.00002 0.00000 -0.03623 -0.03592 -0.07188 D78 -1.84535 -0.00099 0.00000 0.01892 0.01978 -1.82557 D79 1.28970 -0.00029 0.00000 0.04909 0.04939 1.33909 D80 -2.24501 -0.00045 0.00000 0.04330 0.04627 -2.19874 D81 0.89004 0.00025 0.00000 0.07347 0.07588 0.96591 D82 2.81978 -0.00128 0.00000 -0.03450 -0.03339 2.78639 D83 -0.32836 -0.00057 0.00000 -0.00433 -0.00379 -0.33214 D84 0.05709 -0.00012 0.00000 0.02146 0.02042 0.07750 D85 -3.09105 0.00059 0.00000 0.05163 0.05002 -3.04103 D86 1.97104 0.00054 0.00000 0.07472 0.07402 2.04505 D87 -1.18832 0.00045 0.00000 0.07556 0.07526 -1.11307 D88 2.39288 0.00046 0.00000 0.08457 0.08426 2.47714 D89 -0.76648 0.00037 0.00000 0.08541 0.08550 -0.68097 D90 0.00388 0.00013 0.00000 0.03944 0.03961 0.04350 D91 3.12771 0.00004 0.00000 0.04028 0.04085 -3.11462 D92 -2.67028 0.00032 0.00000 0.07912 0.07752 -2.59276 D93 0.45354 0.00024 0.00000 0.07996 0.07876 0.53230 D94 -0.05466 0.00026 0.00000 0.00403 0.00557 -0.04909 D95 3.09211 -0.00030 0.00000 -0.01988 -0.01779 3.07432 D96 0.03189 -0.00020 0.00000 -0.02589 -0.02663 0.00527 D97 -3.09567 -0.00013 0.00000 -0.02658 -0.02763 -3.12330 Item Value Threshold Converged? Maximum Force 0.027421 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.430014 0.001800 NO RMS Displacement 0.081066 0.001200 NO Predicted change in Energy=-2.579703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076256 0.727229 -0.722997 2 1 0 2.673877 1.342668 -1.411989 3 6 0 2.123066 -0.666925 -0.802993 4 1 0 2.736216 -1.161359 -1.569121 5 6 0 1.114363 1.299724 0.073789 6 1 0 0.933795 2.389052 0.037251 7 6 0 1.213480 -1.398623 -0.021474 8 1 0 1.066119 -2.473969 -0.207927 9 6 0 0.651171 0.630939 1.328029 10 1 0 -0.442206 0.829942 1.495584 11 1 0 1.179870 1.107707 2.199111 12 6 0 0.900947 -0.871626 1.331467 13 1 0 1.795131 -1.093904 1.980667 14 1 0 0.027588 -1.412725 1.783686 15 6 0 -0.432566 0.680756 -1.289045 16 1 0 0.026839 1.252367 -2.113369 17 6 0 -0.510330 -0.697910 -1.163300 18 1 0 -0.236678 -1.435833 -1.931076 19 8 0 -2.280928 0.228171 0.095172 20 6 0 -1.583415 1.271930 -0.551691 21 6 0 -1.657363 -0.989253 -0.258084 22 8 0 -2.035896 2.396540 -0.413584 23 8 0 -2.154524 -2.002829 0.205805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100284 0.000000 3 C 1.397231 2.170882 0.000000 4 H 2.172150 2.509726 1.098804 0.000000 5 C 1.373993 2.154405 2.377800 3.374387 0.000000 6 H 2.155191 2.494614 3.385169 4.293549 1.104796 7 C 2.399117 3.403081 1.404813 2.184085 2.701847 8 H 3.396078 4.312930 2.176385 2.522898 3.784502 9 C 2.499370 3.479310 2.896926 3.994148 1.494971 10 H 3.357873 4.292650 3.755621 4.843559 2.159886 11 H 3.080096 3.915010 3.612695 4.665881 2.134984 12 C 2.856311 3.946255 2.468075 3.444643 2.518345 13 H 3.271904 4.268394 2.835245 3.673035 3.135137 14 H 3.880709 4.980700 3.411474 4.317541 3.385588 15 C 2.572306 3.178559 2.929803 3.676004 2.152540 16 H 2.531603 2.739872 3.129686 3.669196 2.443074 17 C 2.985853 3.790117 2.658112 3.304472 2.856670 18 H 3.389389 4.057197 2.726203 3.007398 3.650762 19 O 4.461336 5.297522 4.582910 5.465565 3.560434 20 C 3.703949 4.343921 4.190502 5.061153 2.769477 21 C 4.135501 5.052622 3.833075 4.588242 3.609989 22 O 4.448835 4.928430 5.180099 6.063577 3.371153 23 O 5.120097 6.092870 4.593483 5.270462 4.648646 6 7 8 9 10 6 H 0.000000 7 C 3.798441 0.000000 8 H 4.870995 1.101295 0.000000 9 C 2.199306 2.501294 3.488811 0.000000 10 H 2.539870 3.163742 4.011587 1.123900 0.000000 11 H 2.525082 3.348704 4.316848 1.124995 1.789758 12 C 3.508290 1.485211 2.228120 1.523188 2.174012 13 H 4.080410 2.107069 2.688119 2.170176 2.990346 14 H 4.280742 2.159894 2.484212 2.184729 2.309386 15 C 2.558179 2.939391 3.656113 2.833027 2.788639 16 H 2.596110 3.579370 4.312353 3.552349 3.663740 17 C 3.613330 2.183183 2.559749 3.053137 3.067351 18 H 4.458033 2.398108 2.396716 3.959998 4.113147 19 O 3.873914 3.856288 4.312327 3.206145 2.388343 20 C 2.816232 3.903281 4.601083 2.989580 2.385172 21 C 4.267818 2.909520 3.102298 3.235754 2.803824 22 O 3.003726 5.011532 5.778119 3.656623 2.939217 23 O 5.371661 3.429311 3.281111 4.008496 3.552485 11 12 13 14 15 11 H 0.000000 12 C 2.179075 0.000000 13 H 2.296378 1.127135 0.000000 14 H 2.802304 1.122517 1.806836 0.000000 15 C 3.866454 3.324940 4.336250 3.746475 0.000000 16 H 4.466306 4.140326 5.039144 4.721202 1.103315 17 C 4.174067 2.871540 3.918736 3.079779 1.386571 18 H 5.053182 3.500957 4.421187 3.724221 2.220478 19 O 4.144546 3.586406 4.681585 3.297403 2.353154 20 C 3.902515 3.783275 4.839894 3.905981 1.489171 21 C 4.299411 3.014209 4.116148 2.680898 2.313425 22 O 4.339172 4.727701 5.708976 4.857619 2.506195 23 O 4.976634 3.447120 4.424484 2.756727 3.521554 16 17 18 19 20 16 H 0.000000 17 C 2.234897 0.000000 18 H 2.707229 1.099498 0.000000 19 O 3.354463 2.361440 3.324689 0.000000 20 C 2.243243 2.325047 3.323911 1.412228 0.000000 21 C 3.362064 1.489959 2.239795 1.412709 2.281364 22 O 2.907452 3.530588 4.497450 2.240691 1.220066 23 O 4.553374 2.506119 2.926752 2.237315 3.409400 21 22 23 21 C 0.000000 22 O 3.410435 0.000000 23 O 1.220532 4.444341 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 -2.104174 -1.145383 -0.489904 2 1 0 -2.562383 -1.959238 -1.071547 3 6 0 -2.376457 0.187579 -0.808225 4 1 0 -3.029436 0.436327 -1.656229 5 6 0 -1.095986 -1.405735 0.406551 6 1 0 -0.737120 -2.439336 0.559716 7 6 0 -1.633915 1.182654 -0.150990 8 1 0 -1.657824 2.221127 -0.516849 9 6 0 -0.803120 -0.468716 1.534011 10 1 0 0.299953 -0.448774 1.748448 11 1 0 -1.282733 -0.876385 2.466422 12 6 0 -1.296819 0.949041 1.276470 13 1 0 -2.242242 1.121489 1.865427 14 1 0 -0.544558 1.697996 1.641456 15 6 0 0.384564 -0.769229 -1.020425 16 1 0 0.061107 -1.539619 -1.740965 17 6 0 0.228821 0.604069 -1.131674 18 1 0 -0.129631 1.146607 -2.018275 19 8 0 2.072477 0.214232 0.291477 20 6 0 1.584563 -1.025590 -0.176677 21 6 0 1.272588 1.232253 -0.273819 22 8 0 2.209746 -2.018287 0.158379 23 8 0 1.575837 2.378324 0.016456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2283186 0.8742523 0.6720419 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4760001347 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.464407370658E-01 A.U. after 16 cycles Convg = 0.4304D-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 0.016033283 -0.008343675 -0.010805967 2 1 0.000809771 -0.000277605 -0.000330989 3 6 -0.006253509 -0.009770280 0.003014049 4 1 -0.000437687 -0.000141252 -0.000016952 5 6 -0.012352142 0.014383766 0.018864816 6 1 -0.000627481 -0.000282198 -0.000514262 7 6 0.011831206 0.005781150 -0.009495875 8 1 -0.000113271 0.000444641 0.002162388 9 6 -0.000131128 -0.000521470 -0.000634907 10 1 -0.000185009 0.000678526 0.000151650 11 1 0.001652244 -0.000912169 -0.000889098 12 6 -0.002376047 0.001414485 0.001867964 13 1 -0.000812534 -0.000398991 0.000772981 14 1 -0.000785638 0.000720068 -0.001169393 15 6 0.000795960 0.027766224 -0.009436571 16 1 -0.002954698 -0.004462867 0.003593224 17 6 -0.002404521 -0.025719168 -0.003785158 18 1 0.001028933 0.002057767 0.003153621 19 8 -0.000306282 0.000062618 -0.001188682 20 6 -0.001805843 -0.002461249 0.002318721 21 6 -0.002122295 -0.000339971 0.001754374 22 8 0.000890108 -0.001109724 0.000695589 23 8 0.000626581 0.001431374 -0.000081525 ------------------------------------------------------------------- Cartesian Forces: Max 0.027766224 RMS 0.006832578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022251525 RMS 0.002601775 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05457 -0.00519 0.00272 0.00499 0.00681 Eigenvalues --- 0.00826 0.00944 0.01141 0.01312 0.01515 Eigenvalues --- 0.01606 0.01820 0.02053 0.02207 0.02510 Eigenvalues --- 0.02590 0.02836 0.03132 0.03279 0.03344 Eigenvalues --- 0.03538 0.03853 0.05010 0.05062 0.05109 Eigenvalues --- 0.06034 0.06374 0.06398 0.06713 0.07243 Eigenvalues --- 0.07438 0.09955 0.10008 0.10128 0.10404 Eigenvalues --- 0.11628 0.14507 0.15796 0.16619 0.21928 Eigenvalues --- 0.23931 0.24966 0.25635 0.26131 0.28600 Eigenvalues --- 0.29536 0.30768 0.31555 0.32199 0.32292 Eigenvalues --- 0.33454 0.35642 0.36198 0.36603 0.37042 Eigenvalues --- 0.38364 0.40230 0.41140 0.46971 0.57420 Eigenvalues --- 0.68837 1.18796 1.19569 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.44005 -0.42183 -0.25427 -0.22743 -0.21182 R14 D73 D76 D82 D6 1 -0.19465 0.14239 -0.13315 -0.12920 0.12890 RFO step: Lambda0=8.634448883D-07 Lambda=-6.22839290D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.04682585 RMS(Int)= 0.00182356 Iteration 2 RMS(Cart)= 0.00177388 RMS(Int)= 0.00064837 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00064836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07924 0.00049 0.00000 -0.00150 -0.00150 2.07774 R2 2.64038 0.00449 0.00000 0.00588 0.00651 2.64690 R3 2.59647 0.02225 0.00000 0.06121 0.06162 2.65809 R4 2.07644 -0.00017 0.00000 0.00131 0.00131 2.07775 R5 2.65471 -0.00743 0.00000 -0.04098 -0.04074 2.61397 R6 2.08776 -0.00001 0.00000 -0.00491 -0.00453 2.08323 R7 2.82509 -0.00215 0.00000 -0.01499 -0.01472 2.81037 R8 4.06771 0.00273 0.00000 0.07897 0.07825 4.14596 R9 4.61674 0.00094 0.00000 0.12748 0.12760 4.74434 R10 4.83426 0.00081 0.00000 0.09131 0.09195 4.92621 R11 2.08115 0.00008 0.00000 0.00644 0.00720 2.08834 R12 2.80664 0.00402 0.00000 0.01405 0.01388 2.82052 R13 4.12562 0.00154 0.00000 -0.06370 -0.06491 4.06071 R14 4.53177 -0.00089 0.00000 -0.06619 -0.06605 4.46572 R15 4.83722 -0.00028 0.00000 -0.05576 -0.05613 4.78109 R16 2.12386 0.00032 0.00000 0.00262 0.00262 2.12648 R17 2.12593 -0.00030 0.00000 -0.00005 -0.00005 2.12588 R18 2.87841 0.00043 0.00000 -0.00482 -0.00473 2.87368 R19 2.12998 -0.00012 0.00000 -0.00033 -0.00033 2.12965 R20 2.12125 -0.00021 0.00000 -0.00164 -0.00164 2.11961 R21 2.08496 -0.00652 0.00000 -0.03373 -0.03357 2.05139 R22 2.62024 0.01846 0.00000 0.08679 0.08598 2.70622 R23 2.81413 0.00041 0.00000 -0.00736 -0.00712 2.80700 R24 2.07775 -0.00259 0.00000 -0.01406 -0.01357 2.06418 R25 2.81562 0.00136 0.00000 -0.00157 -0.00180 2.81382 R26 2.66872 0.00058 0.00000 -0.00270 -0.00258 2.66614 R27 2.66963 0.00067 0.00000 -0.00696 -0.00712 2.66251 R28 2.30559 -0.00127 0.00000 0.00028 0.00028 2.30587 R29 2.30647 -0.00147 0.00000 -0.00040 -0.00040 2.30607 A1 2.09910 0.00050 0.00000 -0.00317 -0.00299 2.09611 A2 2.10635 0.00184 0.00000 -0.00474 -0.00471 2.10164 A3 2.06281 -0.00232 0.00000 0.00607 0.00579 2.06860 A4 2.10319 -0.00036 0.00000 -0.00213 -0.00225 2.10094 A5 2.05574 0.00166 0.00000 0.00134 0.00073 2.05647 A6 2.11159 -0.00112 0.00000 0.00662 0.00666 2.11825 A7 2.10142 0.00221 0.00000 0.00172 0.00252 2.10394 A8 2.11418 -0.00330 0.00000 -0.01524 -0.01640 2.09778 A9 1.58694 -0.00103 0.00000 -0.03034 -0.03195 1.55499 A10 1.35349 0.00112 0.00000 -0.04525 -0.04571 1.30777 A11 2.00226 0.00140 0.00000 0.02448 0.02439 2.02664 A12 1.48745 -0.00053 0.00000 0.04995 0.04998 1.53743 A13 1.75166 0.00116 0.00000 -0.01155 -0.01106 1.74059 A14 2.21993 -0.00053 0.00000 -0.03301 -0.03464 2.18529 A15 2.09558 -0.00023 0.00000 0.01770 0.01791 2.11349 A16 2.04677 0.00120 0.00000 0.00349 0.00359 2.05036 A17 1.62393 0.00294 0.00000 0.03018 0.02954 1.65347 A18 1.52741 0.00135 0.00000 0.04694 0.04690 1.57431 A19 2.06296 -0.00096 0.00000 -0.02743 -0.02777 2.03519 A20 1.33781 0.00050 0.00000 -0.01108 -0.01121 1.32660 A21 1.76847 -0.00192 0.00000 -0.01233 -0.01273 1.75574 A22 2.21885 -0.00217 0.00000 -0.01768 -0.01886 2.19999 A23 1.92547 -0.00101 0.00000 -0.00897 -0.00894 1.91653 A24 1.89064 0.00016 0.00000 0.00034 0.00013 1.89077 A25 1.97402 0.00071 0.00000 0.00390 0.00422 1.97824 A26 1.84078 0.00054 0.00000 0.00920 0.00926 1.85005 A27 1.91119 0.00048 0.00000 0.00062 0.00010 1.91129 A28 1.91691 -0.00090 0.00000 -0.00476 -0.00443 1.91248 A29 1.96327 0.00279 0.00000 0.00359 0.00269 1.96596 A30 1.86269 -0.00083 0.00000 0.00179 0.00215 1.86484 A31 1.93870 -0.00066 0.00000 -0.00577 -0.00559 1.93312 A32 1.90279 -0.00076 0.00000 -0.00616 -0.00561 1.89717 A33 1.92713 -0.00119 0.00000 0.00354 0.00357 1.93070 A34 1.86517 0.00055 0.00000 0.00284 0.00269 1.86785 A35 1.84294 -0.00150 0.00000 -0.02437 -0.02573 1.81722 A36 1.69889 0.00067 0.00000 -0.02324 -0.02375 1.67514 A37 1.38878 0.00034 0.00000 0.06775 0.06864 1.45742 A38 2.27432 -0.00144 0.00000 -0.04036 -0.04203 2.23229 A39 1.46154 0.00187 0.00000 -0.02220 -0.02287 1.43868 A40 2.22212 0.00058 0.00000 -0.02241 -0.02283 2.19929 A41 2.07837 0.00195 0.00000 0.04600 0.04693 2.12530 A42 1.88228 -0.00245 0.00000 -0.02011 -0.02064 1.86165 A43 1.89893 -0.00124 0.00000 -0.00456 -0.00651 1.89242 A44 1.80015 0.00211 0.00000 0.04467 0.04532 1.84547 A45 2.33117 -0.00081 0.00000 -0.00242 -0.00475 2.32642 A46 1.20432 0.00033 0.00000 -0.01386 -0.01376 1.19057 A47 1.68272 0.00143 0.00000 0.05379 0.05435 1.73708 A48 2.20190 0.00041 0.00000 -0.01990 -0.01950 2.18240 A49 1.86784 -0.00228 0.00000 -0.00919 -0.00882 1.85902 A50 2.07672 0.00206 0.00000 0.01095 0.00969 2.08641 A51 1.88008 0.00335 0.00000 0.00901 0.00832 1.88839 A52 1.89135 0.00097 0.00000 0.01518 0.01509 1.90644 A53 2.35828 -0.00030 0.00000 -0.00611 -0.00608 2.35221 A54 2.03335 -0.00066 0.00000 -0.00908 -0.00902 2.02434 A55 1.89992 0.00045 0.00000 0.00615 0.00535 1.90527 A56 2.35586 0.00014 0.00000 -0.00254 -0.00225 2.35361 A57 2.02730 -0.00059 0.00000 -0.00330 -0.00303 2.02427 D1 -0.02669 0.00017 0.00000 0.01033 0.00988 -0.01681 D2 -2.99965 -0.00089 0.00000 -0.02881 -0.02902 -3.02866 D3 2.93140 0.00053 0.00000 -0.00134 -0.00191 2.92949 D4 -0.04155 -0.00053 0.00000 -0.04048 -0.04081 -0.08236 D5 -0.00753 0.00078 0.00000 0.02039 0.02030 0.01278 D6 -2.74867 -0.00046 0.00000 -0.01723 -0.01703 -2.76570 D7 1.74198 -0.00068 0.00000 0.01760 0.01728 1.75926 D8 1.33284 0.00006 0.00000 0.05084 0.05038 1.38321 D9 -2.96483 0.00057 0.00000 0.03193 0.03194 -2.93289 D10 0.57721 -0.00068 0.00000 -0.00569 -0.00539 0.57182 D11 -1.21532 -0.00090 0.00000 0.02914 0.02892 -1.18640 D12 -1.62446 -0.00015 0.00000 0.06239 0.06201 -1.56245 D13 2.91421 0.00200 0.00000 0.05451 0.05451 2.96871 D14 -0.64823 0.00178 0.00000 0.03179 0.03169 -0.61654 D15 1.17388 0.00142 0.00000 0.03486 0.03416 1.20805 D16 1.63990 0.00054 0.00000 0.04243 0.04204 1.68195 D17 -0.05790 0.00086 0.00000 0.01607 0.01611 -0.04179 D18 2.66285 0.00064 0.00000 -0.00665 -0.00671 2.65614 D19 -1.79822 0.00028 0.00000 -0.00358 -0.00423 -1.80245 D20 -1.33220 -0.00061 0.00000 0.00399 0.00365 -1.32855 D21 -2.53993 0.00094 0.00000 0.06560 0.06525 -2.47468 D22 1.73651 0.00076 0.00000 0.05924 0.05893 1.79544 D23 -0.39269 0.00133 0.00000 0.06249 0.06170 -0.33099 D24 0.98083 -0.00049 0.00000 0.03428 0.03372 1.01455 D25 -1.02592 -0.00067 0.00000 0.02792 0.02741 -0.99851 D26 3.12807 -0.00010 0.00000 0.03117 0.03017 -3.12494 D27 -0.83914 -0.00043 0.00000 0.01794 0.01655 -0.82259 D28 -2.84590 -0.00062 0.00000 0.01158 0.01024 -2.83566 D29 1.30810 -0.00005 0.00000 0.01483 0.01300 1.32110 D30 -0.82648 -0.00063 0.00000 -0.03662 -0.03497 -0.86145 D31 -2.83323 -0.00081 0.00000 -0.04298 -0.04129 -2.87452 D32 1.32076 -0.00025 0.00000 -0.03973 -0.03852 1.28224 D33 1.22462 -0.00263 0.00000 0.05553 0.05529 1.27991 D34 -3.12298 -0.00538 0.00000 0.02004 0.02009 -3.10289 D35 -0.90316 0.00083 0.00000 0.07953 0.07986 -0.82330 D36 1.03243 -0.00192 0.00000 0.04404 0.04466 1.07708 D37 0.77950 0.00084 0.00000 0.03033 0.03023 0.80973 D38 -1.30649 0.00068 0.00000 0.03465 0.03417 -1.27232 D39 2.94974 0.00085 0.00000 0.03326 0.03266 2.98241 D40 -2.77488 0.00078 0.00000 0.01903 0.01934 -2.75554 D41 1.42230 0.00063 0.00000 0.02336 0.02329 1.44559 D42 -0.60464 0.00080 0.00000 0.02197 0.02178 -0.58286 D43 -0.95623 -0.00186 0.00000 0.00112 0.00197 -0.95426 D44 -3.04223 -0.00201 0.00000 0.00545 0.00592 -3.03631 D45 1.21401 -0.00185 0.00000 0.00406 0.00441 1.21842 D46 -1.12665 -0.00059 0.00000 -0.02887 -0.02794 -1.15458 D47 3.07054 -0.00074 0.00000 -0.02455 -0.02399 3.04655 D48 1.04359 -0.00058 0.00000 -0.02594 -0.02550 1.01810 D49 -0.85299 -0.00305 0.00000 0.06941 0.06996 -0.78303 D50 -2.83202 -0.00098 0.00000 0.06055 0.06102 -2.77099 D51 1.21689 -0.00138 0.00000 0.07869 0.07897 1.29586 D52 -0.76214 0.00069 0.00000 0.06983 0.07004 -0.69210 D53 -0.26229 0.00087 0.00000 -0.05757 -0.05777 -0.32006 D54 1.80023 0.00105 0.00000 -0.05718 -0.05713 1.74309 D55 -2.43891 0.00058 0.00000 -0.05536 -0.05516 -2.49407 D56 1.89283 0.00042 0.00000 -0.06599 -0.06631 1.82652 D57 -2.32783 0.00060 0.00000 -0.06559 -0.06568 -2.39351 D58 -0.28378 0.00013 0.00000 -0.06377 -0.06371 -0.34749 D59 -2.37670 0.00083 0.00000 -0.05724 -0.05762 -2.43431 D60 -0.31418 0.00101 0.00000 -0.05685 -0.05698 -0.37116 D61 1.72987 0.00054 0.00000 -0.05503 -0.05501 1.67486 D62 -0.20395 -0.00134 0.00000 -0.09528 -0.09556 -0.29951 D63 -0.31005 0.00057 0.00000 -0.12365 -0.12402 -0.43407 D64 -1.96354 0.00029 0.00000 -0.07930 -0.07927 -2.04282 D65 1.73015 -0.00057 0.00000 -0.05037 -0.05065 1.67950 D66 -0.31195 -0.00084 0.00000 -0.11848 -0.11728 -0.42923 D67 -0.41805 0.00108 0.00000 -0.14685 -0.14574 -0.56379 D68 -2.07154 0.00080 0.00000 -0.10249 -0.10099 -2.17253 D69 1.62215 -0.00006 0.00000 -0.07356 -0.07237 1.54978 D70 1.61450 -0.00119 0.00000 -0.07344 -0.07385 1.54065 D71 1.50840 0.00073 0.00000 -0.10181 -0.10231 1.40609 D72 -0.14509 0.00045 0.00000 -0.05745 -0.05756 -0.20265 D73 -2.73458 -0.00041 0.00000 -0.02852 -0.02895 -2.76353 D74 -2.00598 -0.00060 0.00000 -0.05250 -0.05284 -2.05882 D75 -2.11208 0.00132 0.00000 -0.08088 -0.08130 -2.19338 D76 2.51761 0.00103 0.00000 -0.03652 -0.03655 2.48106 D77 -0.07188 0.00017 0.00000 -0.00759 -0.00793 -0.07981 D78 -1.82557 0.00125 0.00000 0.01379 0.01464 -1.81093 D79 1.33909 0.00093 0.00000 0.01435 0.01490 1.35399 D80 -2.19874 0.00051 0.00000 0.02623 0.02690 -2.17184 D81 0.96591 0.00019 0.00000 0.02679 0.02717 0.99308 D82 2.78639 -0.00050 0.00000 -0.02752 -0.02756 2.75883 D83 -0.33214 -0.00082 0.00000 -0.02696 -0.02729 -0.35944 D84 0.07750 -0.00072 0.00000 -0.02643 -0.02616 0.05134 D85 -3.04103 -0.00104 0.00000 -0.02588 -0.02589 -3.06692 D86 2.04505 -0.00092 0.00000 0.05093 0.04958 2.09463 D87 -1.11307 -0.00067 0.00000 0.07660 0.07544 -1.03763 D88 2.47714 -0.00087 0.00000 0.06452 0.06404 2.54119 D89 -0.68097 -0.00062 0.00000 0.09019 0.08990 -0.59107 D90 0.04350 0.00043 0.00000 0.03985 0.04017 0.08367 D91 -3.11462 0.00068 0.00000 0.06551 0.06603 -3.04859 D92 -2.59276 0.00012 0.00000 0.07723 0.07736 -2.51540 D93 0.53230 0.00037 0.00000 0.10290 0.10322 0.63552 D94 -0.04909 0.00075 0.00000 0.04971 0.05022 0.00113 D95 3.07432 0.00100 0.00000 0.04924 0.04998 3.12430 D96 0.00527 -0.00095 0.00000 -0.05655 -0.05715 -0.05188 D97 -3.12330 -0.00115 0.00000 -0.07676 -0.07753 3.08235 Item Value Threshold Converged? Maximum Force 0.022252 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.286675 0.001800 NO RMS Displacement 0.047027 0.001200 NO Predicted change in Energy=-4.038931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088290 0.740406 -0.699188 2 1 0 2.698592 1.367984 -1.364439 3 6 0 2.113177 -0.653858 -0.830752 4 1 0 2.729239 -1.128020 -1.608270 5 6 0 1.104206 1.320107 0.121817 6 1 0 0.925163 2.407636 0.099244 7 6 0 1.227779 -1.390619 -0.064822 8 1 0 1.085495 -2.472544 -0.239305 9 6 0 0.621151 0.602037 1.331258 10 1 0 -0.486299 0.760825 1.452136 11 1 0 1.101755 1.068373 2.235198 12 6 0 0.920772 -0.888642 1.306850 13 1 0 1.833665 -1.084083 1.938097 14 1 0 0.076024 -1.468877 1.762721 15 6 0 -0.422806 0.686181 -1.320324 16 1 0 0.057397 1.185392 -2.156151 17 6 0 -0.518920 -0.729608 -1.127650 18 1 0 -0.280311 -1.482847 -1.881870 19 8 0 -2.297706 0.277301 0.056289 20 6 0 -1.573801 1.292722 -0.603570 21 6 0 -1.663730 -0.954078 -0.202354 22 8 0 -2.014703 2.424663 -0.488510 23 8 0 -2.139617 -1.928383 0.357507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099492 0.000000 3 C 1.400678 2.171492 0.000000 4 H 2.174457 2.508073 1.099499 0.000000 5 C 1.406600 2.180210 2.412871 3.409877 0.000000 6 H 2.184037 2.523549 3.413065 4.321014 1.102400 7 C 2.384148 3.385585 1.383255 2.169233 2.719952 8 H 3.397078 4.314819 2.171073 2.526600 3.809850 9 C 2.508855 3.488441 2.911648 4.009733 1.487184 10 H 3.355163 4.294796 3.737670 4.824262 2.147615 11 H 3.113107 3.949309 3.659112 4.716471 2.128323 12 C 2.835680 3.922855 2.458921 3.438863 2.513269 13 H 3.216965 4.203270 2.815980 3.657964 3.100180 14 H 3.871839 4.970390 3.397109 4.303408 3.395314 15 C 2.587345 3.195298 2.909741 3.648236 2.193945 16 H 2.538756 2.763342 3.060352 3.576421 2.510596 17 C 3.023585 3.848161 2.649872 3.307608 2.897764 18 H 3.457147 4.155579 2.742418 3.042721 3.713246 19 O 4.474614 5.307641 4.594538 5.478673 3.558755 20 C 3.704741 4.340268 4.175474 5.038409 2.774645 21 C 4.146779 5.076639 3.840578 4.615738 3.597009 22 O 4.440232 4.909070 5.160795 6.031617 3.364541 23 O 5.110209 6.102409 4.595936 5.311367 4.596806 6 7 8 9 10 6 H 0.000000 7 C 3.813822 0.000000 8 H 4.894536 1.105103 0.000000 9 C 2.206914 2.507531 3.483580 0.000000 10 H 2.556272 3.141327 3.973183 1.125287 0.000000 11 H 2.527273 3.369364 4.319898 1.124970 1.797133 12 C 3.510524 1.492554 2.219566 1.520688 2.172947 13 H 4.049550 2.114887 2.688617 2.163664 3.003677 14 H 4.302969 2.161615 2.456520 2.184492 2.320396 15 C 2.606838 2.934930 3.663485 2.850932 2.774191 16 H 2.708082 3.518421 4.255795 3.580523 3.673636 17 C 3.665098 2.148836 2.530046 3.019812 2.979555 18 H 4.529221 2.363156 2.354347 3.934916 4.023940 19 O 3.863555 3.902009 4.369791 3.201676 2.337387 20 C 2.825208 3.916557 4.624043 3.006396 2.385686 21 C 4.253757 2.927509 3.140915 3.161351 2.657926 22 O 2.998092 5.024896 5.801377 3.685275 2.978336 23 O 5.316074 3.436118 3.324702 3.869503 3.341184 11 12 13 14 15 11 H 0.000000 12 C 2.173590 0.000000 13 H 2.292821 1.126962 0.000000 14 H 2.777228 1.121647 1.807796 0.000000 15 C 3.887428 3.344744 4.340830 3.794506 0.000000 16 H 4.515344 4.127882 5.006847 4.733186 1.085548 17 C 4.143437 2.832807 3.880607 3.042157 1.432068 18 H 5.036773 3.458846 4.384068 3.661996 2.245066 19 O 4.114581 3.644438 4.739493 3.405237 2.361672 20 C 3.907369 3.825042 4.870328 3.993455 1.485402 21 C 4.204744 2.993598 4.102463 2.674562 2.340982 22 O 4.355505 4.776853 5.745403 4.959721 2.499674 23 O 4.797162 3.368723 4.358678 2.663613 3.549437 16 17 18 19 20 16 H 0.000000 17 C 2.248818 0.000000 18 H 2.703476 1.092315 0.000000 19 O 3.356491 2.362129 3.305217 0.000000 20 C 2.254515 2.340353 3.318275 1.410862 0.000000 21 C 3.370005 1.489009 2.239245 1.408941 2.284112 22 O 2.934351 3.548984 4.496465 2.233396 1.220215 23 O 4.565189 2.503879 2.944542 2.231763 3.408714 21 22 23 21 C 0.000000 22 O 3.408952 0.000000 23 O 1.220321 4.436255 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 -2.085952 -1.220801 -0.401329 2 1 0 -2.535741 -2.082619 -0.914985 3 6 0 -2.371938 0.081083 -0.831687 4 1 0 -3.033723 0.248975 -1.693517 5 6 0 -1.044936 -1.408239 0.525858 6 1 0 -0.660003 -2.418951 0.739339 7 6 0 -1.677624 1.122802 -0.243346 8 1 0 -1.738007 2.149399 -0.647949 9 6 0 -0.760466 -0.369246 1.551180 10 1 0 0.350707 -0.278168 1.703725 11 1 0 -1.180895 -0.718110 2.534588 12 6 0 -1.338886 0.993747 1.204520 13 1 0 -2.298385 1.135627 1.778345 14 1 0 -0.641212 1.811820 1.524048 15 6 0 0.392371 -0.807768 -1.019127 16 1 0 0.052823 -1.557374 -1.727090 17 6 0 0.207079 0.607313 -1.137584 18 1 0 -0.139074 1.121410 -2.037048 19 8 0 2.093723 0.243988 0.236542 20 6 0 1.606638 -1.010262 -0.187881 21 6 0 1.247136 1.243388 -0.282692 22 8 0 2.250976 -1.982860 0.169617 23 8 0 1.503173 2.388358 0.052976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309980 0.8739777 0.6715640 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4082501659 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.459017016286E-01 A.U. after 15 cycles Convg = 0.5492D-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 -0.007124789 0.001518890 0.003628516 2 1 0.000052740 0.000283550 0.000667840 3 6 0.011170052 0.013704595 -0.006514828 4 1 -0.000414562 0.000447467 -0.000541733 5 6 0.008173633 -0.007037060 -0.012069260 6 1 0.000104022 -0.000744669 -0.000732524 7 6 -0.011983137 -0.008821885 0.008977799 8 1 0.000894804 0.001914747 0.001213102 9 6 -0.001307293 0.000091441 0.001710766 10 1 0.000487096 0.000649855 0.001766964 11 1 0.000956443 -0.000526973 -0.000169599 12 6 -0.000017854 -0.000537467 0.000288484 13 1 -0.000777949 -0.000975392 0.000586966 14 1 -0.001236378 0.000827666 -0.000805114 15 6 -0.004144233 -0.019984524 0.012639942 16 1 0.000633929 0.001733385 -0.002511065 17 6 0.002517732 0.017014353 -0.004477813 18 1 0.000631637 -0.000184674 -0.000777152 19 8 0.000152098 0.001045008 0.000774639 20 6 -0.000196378 -0.001812104 -0.002988410 21 6 0.001927355 0.000922256 -0.001181487 22 8 0.000201494 0.001051857 0.000932604 23 8 -0.000700463 -0.000580322 -0.000418638 ------------------------------------------------------------------- Cartesian Forces: Max 0.019984524 RMS 0.005294514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015080202 RMS 0.002031100 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.05448 -0.00431 0.00252 0.00491 0.00621 Eigenvalues --- 0.00818 0.00944 0.01146 0.01318 0.01515 Eigenvalues --- 0.01605 0.01825 0.02051 0.02239 0.02511 Eigenvalues --- 0.02604 0.02833 0.03136 0.03279 0.03344 Eigenvalues --- 0.03547 0.03850 0.05019 0.05100 0.05160 Eigenvalues --- 0.06045 0.06377 0.06405 0.06714 0.07222 Eigenvalues --- 0.07441 0.09945 0.10122 0.10146 0.10474 Eigenvalues --- 0.11609 0.14502 0.15760 0.16700 0.22329 Eigenvalues --- 0.23902 0.25154 0.25556 0.26051 0.28579 Eigenvalues --- 0.29587 0.30784 0.32198 0.32284 0.32609 Eigenvalues --- 0.33446 0.35754 0.36352 0.36582 0.37091 Eigenvalues --- 0.38457 0.40831 0.41173 0.47157 0.57533 Eigenvalues --- 0.69087 1.18797 1.19568 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.43790 -0.42063 -0.25514 -0.22648 -0.21294 R14 D73 D82 D76 D83 1 -0.19555 0.14098 -0.13229 -0.13197 -0.13041 RFO step: Lambda0=1.507427696D-06 Lambda=-4.82526327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07406791 RMS(Int)= 0.00277500 Iteration 2 RMS(Cart)= 0.00316128 RMS(Int)= 0.00112728 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00112728 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 -0.00021 0.00000 0.00000 0.00000 2.07774 R2 2.64690 -0.00654 0.00000 -0.00534 -0.00478 2.64211 R3 2.65809 -0.00977 0.00000 -0.01023 -0.00984 2.64825 R4 2.07775 -0.00004 0.00000 -0.00001 -0.00001 2.07774 R5 2.61397 0.01383 0.00000 0.00910 0.00925 2.62322 R6 2.08323 -0.00092 0.00000 -0.00298 -0.00130 2.08194 R7 2.81037 0.00299 0.00000 0.00274 0.00277 2.81314 R8 4.14596 -0.00069 0.00000 -0.03021 -0.03232 4.11364 R9 4.74434 -0.00079 0.00000 -0.09778 -0.09767 4.64667 R10 4.92621 -0.00003 0.00000 -0.05715 -0.05677 4.86944 R11 2.08834 -0.00204 0.00000 -0.00594 -0.00440 2.08394 R12 2.82052 -0.00080 0.00000 -0.00334 -0.00307 2.81745 R13 4.06071 -0.00064 0.00000 0.03343 0.03114 4.09185 R14 4.46572 0.00032 0.00000 0.05093 0.05155 4.51727 R15 4.78109 -0.00021 0.00000 0.02827 0.02820 4.80930 R16 2.12648 -0.00020 0.00000 -0.00117 -0.00117 2.12531 R17 2.12588 0.00005 0.00000 0.00074 0.00074 2.12662 R18 2.87368 -0.00144 0.00000 0.00090 0.00125 2.87493 R19 2.12965 -0.00013 0.00000 -0.00022 -0.00022 2.12943 R20 2.11961 0.00018 0.00000 0.00154 0.00154 2.12114 R21 2.05139 0.00385 0.00000 0.00597 0.00685 2.05823 R22 2.70622 -0.01508 0.00000 -0.01969 -0.02050 2.68572 R23 2.80700 -0.00067 0.00000 0.00295 0.00328 2.81028 R24 2.06418 0.00068 0.00000 -0.00010 0.00098 2.06515 R25 2.81382 -0.00097 0.00000 -0.00045 -0.00074 2.81307 R26 2.66614 -0.00215 0.00000 -0.00139 -0.00124 2.66490 R27 2.66251 -0.00104 0.00000 0.00123 0.00098 2.66350 R28 2.30587 0.00099 0.00000 0.00019 0.00019 2.30606 R29 2.30607 0.00054 0.00000 0.00018 0.00018 2.30625 A1 2.09611 -0.00026 0.00000 0.00225 0.00245 2.09855 A2 2.10164 -0.00092 0.00000 0.00168 0.00196 2.10360 A3 2.06860 0.00117 0.00000 -0.00180 -0.00248 2.06612 A4 2.10094 0.00059 0.00000 -0.00067 -0.00053 2.10041 A5 2.05647 -0.00216 0.00000 0.00343 0.00264 2.05911 A6 2.11825 0.00140 0.00000 -0.00516 -0.00480 2.11344 A7 2.10394 -0.00187 0.00000 -0.00356 -0.00227 2.10168 A8 2.09778 0.00362 0.00000 -0.00024 -0.00088 2.09689 A9 1.55499 0.00135 0.00000 0.03466 0.03283 1.58782 A10 1.30777 -0.00032 0.00000 0.06146 0.06148 1.36925 A11 2.02664 -0.00185 0.00000 -0.00305 -0.00364 2.02300 A12 1.53743 0.00062 0.00000 -0.05772 -0.05698 1.48045 A13 1.74059 -0.00159 0.00000 0.00052 0.00081 1.74140 A14 2.18529 -0.00054 0.00000 0.01698 0.01459 2.19988 A15 2.11349 0.00008 0.00000 -0.00471 -0.00492 2.10857 A16 2.05036 -0.00008 0.00000 0.01181 0.01171 2.06208 A17 1.65347 -0.00166 0.00000 -0.01371 -0.01489 1.63858 A18 1.57431 -0.00114 0.00000 -0.05375 -0.05335 1.52095 A19 2.03519 0.00007 0.00000 -0.00102 -0.00055 2.03464 A20 1.32660 0.00041 0.00000 0.03157 0.03219 1.35879 A21 1.75574 0.00069 0.00000 -0.00113 -0.00123 1.75451 A22 2.19999 0.00072 0.00000 0.01039 0.00825 2.20824 A23 1.91653 0.00049 0.00000 0.00362 0.00413 1.92066 A24 1.89077 0.00027 0.00000 -0.00635 -0.00590 1.88488 A25 1.97824 -0.00052 0.00000 0.00450 0.00286 1.98109 A26 1.85005 -0.00031 0.00000 -0.00098 -0.00124 1.84880 A27 1.91129 -0.00013 0.00000 0.00252 0.00225 1.91354 A28 1.91248 0.00021 0.00000 -0.00380 -0.00253 1.90996 A29 1.96596 -0.00202 0.00000 0.01096 0.00859 1.97456 A30 1.86484 0.00041 0.00000 -0.00054 0.00009 1.86492 A31 1.93312 0.00091 0.00000 -0.00418 -0.00340 1.92972 A32 1.89717 0.00060 0.00000 -0.00092 0.00043 1.89760 A33 1.93070 0.00047 0.00000 -0.00339 -0.00328 1.92742 A34 1.86785 -0.00029 0.00000 -0.00244 -0.00284 1.86501 A35 1.81722 0.00135 0.00000 0.02783 0.02502 1.84223 A36 1.67514 0.00015 0.00000 0.02764 0.02793 1.70307 A37 1.45742 -0.00049 0.00000 -0.07705 -0.07570 1.38172 A38 2.23229 0.00103 0.00000 0.04555 0.04086 2.27314 A39 1.43868 -0.00061 0.00000 0.05091 0.05142 1.49010 A40 2.19929 -0.00059 0.00000 0.00484 0.00624 2.20553 A41 2.12530 -0.00108 0.00000 -0.01284 -0.01314 2.11216 A42 1.86165 0.00155 0.00000 0.00411 0.00331 1.86495 A43 1.89242 0.00115 0.00000 0.00413 0.00083 1.89325 A44 1.84547 -0.00170 0.00000 -0.05075 -0.04966 1.79580 A45 2.32642 0.00049 0.00000 0.01244 0.00672 2.33314 A46 1.19057 0.00038 0.00000 0.04016 0.04114 1.23170 A47 1.73708 -0.00132 0.00000 -0.07708 -0.07563 1.66144 A48 2.18240 -0.00073 0.00000 0.00593 0.00688 2.18928 A49 1.85902 0.00130 0.00000 0.00314 0.00370 1.86272 A50 2.08641 -0.00062 0.00000 0.00956 0.00788 2.09429 A51 1.88839 -0.00337 0.00000 -0.00192 -0.00238 1.88601 A52 1.90644 0.00026 0.00000 -0.00223 -0.00206 1.90437 A53 2.35221 -0.00008 0.00000 0.00048 0.00039 2.35259 A54 2.02434 -0.00018 0.00000 0.00180 0.00174 2.02608 A55 1.90527 0.00027 0.00000 0.00056 -0.00016 1.90511 A56 2.35361 -0.00017 0.00000 -0.00061 -0.00029 2.35332 A57 2.02427 -0.00010 0.00000 0.00015 0.00048 2.02475 D1 -0.01681 -0.00022 0.00000 0.00188 0.00170 -0.01511 D2 -3.02866 0.00113 0.00000 0.02287 0.02346 -3.00521 D3 2.92949 -0.00036 0.00000 0.01428 0.01327 2.94277 D4 -0.08236 0.00099 0.00000 0.03528 0.03503 -0.04733 D5 0.01278 -0.00036 0.00000 -0.00082 -0.00069 0.01209 D6 -2.76570 0.00032 0.00000 0.02168 0.02107 -2.74463 D7 1.75926 0.00103 0.00000 0.00068 0.00076 1.76003 D8 1.38321 0.00094 0.00000 -0.02982 -0.02907 1.35415 D9 -2.93289 -0.00030 0.00000 -0.01333 -0.01236 -2.94524 D10 0.57182 0.00038 0.00000 0.00917 0.00940 0.58123 D11 -1.18640 0.00109 0.00000 -0.01183 -0.01090 -1.19730 D12 -1.56245 0.00099 0.00000 -0.04233 -0.04073 -1.60318 D13 2.96871 -0.00135 0.00000 -0.01848 -0.01943 2.94928 D14 -0.61654 -0.00115 0.00000 -0.00344 -0.00354 -0.62009 D15 1.20805 -0.00130 0.00000 -0.00980 -0.01086 1.19719 D16 1.68195 -0.00110 0.00000 -0.02284 -0.02481 1.65714 D17 -0.04179 0.00008 0.00000 0.00238 0.00216 -0.03962 D18 2.65614 0.00028 0.00000 0.01742 0.01805 2.67419 D19 -1.80245 0.00013 0.00000 0.01106 0.01073 -1.79172 D20 -1.32855 0.00033 0.00000 -0.00199 -0.00322 -1.33177 D21 -2.47468 -0.00150 0.00000 -0.09492 -0.09424 -2.56892 D22 1.79544 -0.00154 0.00000 -0.09218 -0.09170 1.70374 D23 -0.33099 -0.00167 0.00000 -0.08577 -0.08616 -0.41715 D24 1.01455 -0.00078 0.00000 -0.07326 -0.07367 0.94088 D25 -0.99851 -0.00082 0.00000 -0.07051 -0.07112 -1.06964 D26 -3.12494 -0.00094 0.00000 -0.06410 -0.06559 3.09266 D27 -0.82259 -0.00006 0.00000 -0.05385 -0.05523 -0.87782 D28 -2.83566 -0.00010 0.00000 -0.05110 -0.05269 -2.88834 D29 1.32110 -0.00023 0.00000 -0.04470 -0.04715 1.27395 D30 -0.86145 0.00039 0.00000 -0.00059 0.00002 -0.86143 D31 -2.87452 0.00034 0.00000 0.00216 0.00257 -2.87195 D32 1.28224 0.00022 0.00000 0.00857 0.00811 1.29035 D33 1.27991 0.00217 0.00000 -0.09978 -0.09934 1.18057 D34 -3.10289 0.00411 0.00000 -0.08165 -0.08134 3.09895 D35 -0.82330 -0.00165 0.00000 -0.10615 -0.10509 -0.92840 D36 1.07708 0.00029 0.00000 -0.08802 -0.08710 0.98999 D37 0.80973 -0.00128 0.00000 -0.07603 -0.07582 0.73392 D38 -1.27232 -0.00111 0.00000 -0.08092 -0.08144 -1.35376 D39 2.98241 -0.00147 0.00000 -0.07551 -0.07634 2.90607 D40 -2.75554 -0.00108 0.00000 -0.06280 -0.06190 -2.81744 D41 1.44559 -0.00092 0.00000 -0.06770 -0.06752 1.37807 D42 -0.58286 -0.00128 0.00000 -0.06229 -0.06242 -0.64528 D43 -0.95426 0.00029 0.00000 -0.06287 -0.06112 -1.01538 D44 -3.03631 0.00045 0.00000 -0.06776 -0.06675 -3.10305 D45 1.21842 0.00009 0.00000 -0.06236 -0.06164 1.15678 D46 -1.15458 -0.00011 0.00000 -0.01573 -0.01429 -1.16887 D47 3.04655 0.00006 0.00000 -0.02062 -0.01991 3.02664 D48 1.01810 -0.00030 0.00000 -0.01521 -0.01481 1.00329 D49 -0.78303 0.00125 0.00000 -0.10492 -0.10409 -0.88712 D50 -2.77099 0.00006 0.00000 -0.08557 -0.08512 -2.85611 D51 1.29586 0.00087 0.00000 -0.09647 -0.09601 1.19984 D52 -0.69210 -0.00031 0.00000 -0.07712 -0.07704 -0.76914 D53 -0.32006 0.00057 0.00000 0.10984 0.10987 -0.21019 D54 1.74309 0.00025 0.00000 0.11523 0.11553 1.85863 D55 -2.49407 0.00052 0.00000 0.10978 0.11047 -2.38360 D56 1.82652 0.00075 0.00000 0.11958 0.11896 1.94548 D57 -2.39351 0.00042 0.00000 0.12496 0.12463 -2.26888 D58 -0.34749 0.00070 0.00000 0.11951 0.11956 -0.22793 D59 -2.43431 0.00042 0.00000 0.11767 0.11731 -2.31700 D60 -0.37116 0.00009 0.00000 0.12306 0.12297 -0.24819 D61 1.67486 0.00037 0.00000 0.11761 0.11791 1.79277 D62 -0.29951 0.00179 0.00000 0.12361 0.12310 -0.17641 D63 -0.43407 0.00108 0.00000 0.18040 0.18013 -0.25394 D64 -2.04282 0.00082 0.00000 0.10285 0.10278 -1.94004 D65 1.67950 0.00101 0.00000 0.06857 0.06823 1.74772 D66 -0.42923 0.00147 0.00000 0.16828 0.17002 -0.25920 D67 -0.56379 0.00075 0.00000 0.22507 0.22705 -0.33674 D68 -2.17253 0.00050 0.00000 0.14753 0.14970 -2.02283 D69 1.54978 0.00068 0.00000 0.11324 0.11515 1.66493 D70 1.54065 0.00111 0.00000 0.09458 0.09396 1.63461 D71 1.40609 0.00040 0.00000 0.15137 0.15099 1.55708 D72 -0.20265 0.00014 0.00000 0.07382 0.07363 -0.12902 D73 -2.76353 0.00033 0.00000 0.03953 0.03909 -2.72444 D74 -2.05882 0.00067 0.00000 0.08239 0.08225 -1.97657 D75 -2.19338 -0.00004 0.00000 0.13918 0.13928 -2.05410 D76 2.48106 -0.00030 0.00000 0.06163 0.06193 2.54299 D77 -0.07981 -0.00011 0.00000 0.02735 0.02738 -0.05243 D78 -1.81093 -0.00122 0.00000 -0.03969 -0.03783 -1.84876 D79 1.35399 -0.00152 0.00000 -0.04286 -0.04166 1.31233 D80 -2.17184 -0.00043 0.00000 -0.06168 -0.05927 -2.23110 D81 0.99308 -0.00073 0.00000 -0.06485 -0.06309 0.92999 D82 2.75883 0.00027 0.00000 -0.00593 -0.00554 2.75329 D83 -0.35944 -0.00003 0.00000 -0.00911 -0.00937 -0.36881 D84 0.05134 0.00057 0.00000 0.00021 -0.00049 0.05085 D85 -3.06692 0.00027 0.00000 -0.00296 -0.00432 -3.07124 D86 2.09463 0.00084 0.00000 -0.06378 -0.06550 2.02913 D87 -1.03763 0.00050 0.00000 -0.07864 -0.08001 -1.11764 D88 2.54119 0.00025 0.00000 -0.08141 -0.08236 2.45882 D89 -0.59107 -0.00008 0.00000 -0.09628 -0.09688 -0.68795 D90 0.08367 -0.00027 0.00000 -0.04651 -0.04585 0.03782 D91 -3.04859 -0.00061 0.00000 -0.06138 -0.06036 -3.10895 D92 -2.51540 0.00000 0.00000 -0.07726 -0.07784 -2.59324 D93 0.63552 -0.00034 0.00000 -0.09213 -0.09236 0.54317 D94 0.00113 -0.00068 0.00000 -0.02940 -0.02825 -0.02712 D95 3.12430 -0.00045 0.00000 -0.02691 -0.02523 3.09907 D96 -0.05188 0.00082 0.00000 0.04713 0.04591 -0.00597 D97 3.08235 0.00108 0.00000 0.05885 0.05736 3.13971 Item Value Threshold Converged? Maximum Force 0.015080 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.334024 0.001800 NO RMS Displacement 0.074579 0.001200 NO Predicted change in Energy=-3.670285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102995 0.716797 -0.729134 2 1 0 2.716951 1.315741 -1.417035 3 6 0 2.120013 -0.679237 -0.804065 4 1 0 2.735875 -1.187461 -1.559915 5 6 0 1.132300 1.328902 0.075213 6 1 0 0.965939 2.416512 0.018600 7 6 0 1.208171 -1.384099 -0.030331 8 1 0 1.054683 -2.465433 -0.182874 9 6 0 0.668361 0.664021 1.323719 10 1 0 -0.414566 0.904467 1.509013 11 1 0 1.235915 1.110411 2.186884 12 6 0 0.863045 -0.844800 1.316113 13 1 0 1.720206 -1.102395 2.000733 14 1 0 -0.046591 -1.359356 1.725641 15 6 0 -0.445652 0.700619 -1.286397 16 1 0 -0.003015 1.266497 -2.105022 17 6 0 -0.503681 -0.715051 -1.175115 18 1 0 -0.211183 -1.424329 -1.953350 19 8 0 -2.284369 0.173437 0.097356 20 6 0 -1.596720 1.241261 -0.515476 21 6 0 -1.647653 -1.027522 -0.275301 22 8 0 -2.057442 2.355281 -0.326095 23 8 0 -2.128769 -2.052197 0.180749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099492 0.000000 3 C 1.398147 2.170714 0.000000 4 H 2.171850 2.507348 1.099494 0.000000 5 C 1.401391 2.176717 2.404440 3.402526 0.000000 6 H 2.177392 2.517695 3.404750 4.314279 1.101715 7 C 2.388054 3.389469 1.388147 2.170754 2.716114 8 H 3.394694 4.310866 2.170554 2.521083 3.803894 9 C 2.505029 3.483273 2.905014 4.002243 1.488648 10 H 3.373816 4.305496 3.779225 4.870294 2.151446 11 H 3.067560 3.901776 3.595865 4.644201 2.125471 12 C 2.856413 3.946517 2.470331 3.449122 2.517402 13 H 3.302751 4.303722 2.864578 3.703652 3.156655 14 H 3.867435 4.966862 3.399434 4.308891 3.367555 15 C 2.608909 3.224515 2.952843 3.709686 2.176845 16 H 2.574978 2.806058 3.160002 3.717602 2.458914 17 C 3.007299 3.815116 2.650044 3.296356 2.901292 18 H 3.382092 4.045934 2.703792 2.982624 3.674275 19 O 4.497476 5.348966 4.575828 5.459070 3.606829 20 C 3.742807 4.407506 4.193531 5.075522 2.793590 21 C 4.161247 5.083719 3.820498 4.570682 3.661111 22 O 4.489578 5.006558 5.185353 6.086807 3.374752 23 O 5.138389 6.113666 4.572420 5.238553 4.698674 6 7 8 9 10 6 H 0.000000 7 C 3.808637 0.000000 8 H 4.886906 1.102774 0.000000 9 C 2.205247 2.513890 3.494646 0.000000 10 H 2.532469 3.200061 4.046900 1.124668 0.000000 11 H 2.545632 3.337573 4.293630 1.125360 1.796110 12 C 3.511450 1.490928 2.215883 1.521348 2.174727 13 H 4.108586 2.113472 2.658746 2.164475 2.970949 14 H 4.265722 2.158351 2.465490 2.183289 2.303742 15 C 2.576799 2.942598 3.673235 2.838146 2.803005 16 H 2.602148 3.577285 4.329051 3.545418 3.655364 17 C 3.659429 2.165315 2.544971 3.085400 3.136132 18 H 4.475071 2.390436 2.412654 3.984217 4.177632 19 O 3.949948 3.826233 4.265141 3.234695 2.454251 20 C 2.869438 3.872376 4.569479 2.974296 2.368433 21 C 4.333429 2.888406 3.062475 3.283611 2.904628 22 O 3.043583 4.973396 5.739784 3.607249 2.858588 23 O 5.438093 3.409703 3.230688 4.063022 3.666693 11 12 13 14 15 11 H 0.000000 12 C 2.172585 0.000000 13 H 2.272818 1.126848 0.000000 14 H 2.820871 1.122461 1.806454 0.000000 15 C 3.880629 3.297585 4.329784 3.670848 0.000000 16 H 4.469873 4.112395 5.043646 4.644457 1.089170 17 C 4.202564 2.844467 3.896373 3.006401 1.421222 18 H 5.065623 3.489872 4.412333 3.683244 2.239465 19 O 4.199578 3.525393 4.613807 3.163609 2.360842 20 C 3.917103 3.709018 4.777660 3.766792 1.487135 21 C 4.352939 2.978186 4.065515 2.584044 2.335293 22 O 4.325618 4.633207 5.624969 4.695921 2.501590 23 O 5.034656 3.420206 4.362232 2.683689 3.544488 16 17 18 19 20 16 H 0.000000 17 C 2.245423 0.000000 18 H 2.703124 1.092831 0.000000 19 O 3.354076 2.362084 3.325109 0.000000 20 C 2.251042 2.336025 3.330550 1.410203 0.000000 21 C 3.363813 1.488615 2.244271 1.409462 2.282028 22 O 2.927576 3.544283 4.510220 2.234111 1.220316 23 O 4.556019 2.503445 2.936960 2.232624 3.408030 21 22 23 21 C 0.000000 22 O 3.407912 0.000000 23 O 1.220415 4.437098 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 -2.177142 -1.048521 -0.521215 2 1 0 -2.689939 -1.807299 -1.129636 3 6 0 -2.371044 0.311442 -0.781440 4 1 0 -3.025896 0.631628 -1.604567 5 6 0 -1.158538 -1.418043 0.367490 6 1 0 -0.852519 -2.472539 0.457855 7 6 0 -1.578896 1.224494 -0.098952 8 1 0 -1.561248 2.287351 -0.392439 9 6 0 -0.818409 -0.540875 1.521163 10 1 0 0.280879 -0.611308 1.748061 11 1 0 -1.347637 -0.941094 2.430107 12 6 0 -1.204771 0.915481 1.310802 13 1 0 -2.106484 1.145911 1.946100 14 1 0 -0.380333 1.593653 1.657648 15 6 0 0.362785 -0.771979 -1.049137 16 1 0 0.019194 -1.492921 -1.789730 17 6 0 0.235617 0.641419 -1.126647 18 1 0 -0.123844 1.198573 -1.995352 19 8 0 2.079731 0.167378 0.271197 20 6 0 1.551957 -1.052038 -0.201194 21 6 0 1.304744 1.215675 -0.264573 22 8 0 2.146383 -2.061854 0.139541 23 8 0 1.637638 2.345191 0.056033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247167 0.8747218 0.6718708 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2523243468 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.487272344962E-01 A.U. after 16 cycles Convg = 0.3053D-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 -0.003965629 0.001750307 0.002681197 2 1 0.000079094 0.000195228 0.000375882 3 6 0.005666735 0.006666596 -0.004568370 4 1 -0.000149408 0.000182650 -0.000329786 5 6 0.004824249 -0.004342951 -0.006040342 6 1 -0.000094123 0.000086915 -0.000398250 7 6 -0.006364004 -0.003538389 0.004736287 8 1 0.000355877 0.000529509 0.000900379 9 6 -0.000962170 0.000169604 0.000860730 10 1 0.000184199 0.000507605 0.000882351 11 1 0.000790203 -0.000413713 -0.000205214 12 6 -0.000106245 -0.000494009 0.000113889 13 1 -0.000665060 -0.000822817 0.000447712 14 1 -0.000772047 0.000585014 -0.000709712 15 6 -0.001191146 -0.010747166 0.006236042 16 1 -0.000259567 0.000411101 -0.001639587 17 6 0.001083170 0.009126736 -0.001932205 18 1 0.000459732 0.000042933 0.000003406 19 8 -0.000005339 0.000363692 0.000046354 20 6 -0.000068581 -0.001154428 -0.001585567 21 6 0.000885128 0.000700596 -0.000739019 22 8 0.000373029 0.000443411 0.000754687 23 8 -0.000098097 -0.000248423 0.000109136 ------------------------------------------------------------------- Cartesian Forces: Max 0.010747166 RMS 0.002796994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008301982 RMS 0.001113568 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 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 --- -0.05460 -0.00072 0.00184 0.00435 0.00512 Eigenvalues --- 0.00810 0.00953 0.01134 0.01319 0.01515 Eigenvalues --- 0.01605 0.01805 0.02051 0.02237 0.02517 Eigenvalues --- 0.02615 0.02857 0.03135 0.03279 0.03344 Eigenvalues --- 0.03543 0.03865 0.05064 0.05083 0.05178 Eigenvalues --- 0.06044 0.06369 0.06404 0.06712 0.07263 Eigenvalues --- 0.07478 0.09976 0.10092 0.10157 0.10560 Eigenvalues --- 0.11665 0.14522 0.15843 0.16743 0.22619 Eigenvalues --- 0.24026 0.25291 0.25697 0.26201 0.28635 Eigenvalues --- 0.29759 0.30795 0.32199 0.32289 0.33126 Eigenvalues --- 0.33545 0.35898 0.36487 0.36667 0.37178 Eigenvalues --- 0.38623 0.41132 0.41593 0.47484 0.57664 Eigenvalues --- 0.69463 1.18797 1.19573 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.44213 0.41896 0.25710 0.22485 0.21474 R14 D73 D82 D76 D83 1 0.19418 -0.14172 0.13174 0.13161 0.12889 RFO step: Lambda0=2.194511444D-09 Lambda=-2.95898930D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.05624260 RMS(Int)= 0.00199479 Iteration 2 RMS(Cart)= 0.00229069 RMS(Int)= 0.00040474 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00040473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 -0.00008 0.00000 0.00076 0.00076 2.07849 R2 2.64211 -0.00295 0.00000 -0.00222 -0.00210 2.64002 R3 2.64825 -0.00577 0.00000 -0.02965 -0.02954 2.61871 R4 2.07774 0.00006 0.00000 -0.00236 -0.00236 2.07538 R5 2.62322 0.00753 0.00000 0.04520 0.04521 2.66843 R6 2.08194 -0.00019 0.00000 0.00410 0.00445 2.08639 R7 2.81314 0.00148 0.00000 0.00214 0.00291 2.81605 R8 4.11364 -0.00039 0.00000 0.10999 0.10983 4.22347 R9 4.64667 -0.00022 0.00000 0.07628 0.07669 4.72337 R10 4.86944 0.00020 0.00000 0.11250 0.11205 4.98149 R11 2.08394 -0.00071 0.00000 0.00198 0.00240 2.08634 R12 2.81745 -0.00064 0.00000 0.00081 0.00072 2.81817 R13 4.09185 -0.00068 0.00000 -0.13896 -0.13926 3.95259 R14 4.51727 -0.00013 0.00000 -0.08465 -0.08462 4.43264 R15 4.80930 -0.00014 0.00000 -0.09471 -0.09508 4.71422 R16 2.12531 0.00008 0.00000 0.00002 0.00002 2.12534 R17 2.12662 0.00008 0.00000 0.00134 0.00134 2.12796 R18 2.87493 -0.00063 0.00000 -0.00099 -0.00013 2.87480 R19 2.12943 -0.00005 0.00000 -0.00199 -0.00199 2.12744 R20 2.12114 0.00010 0.00000 0.00189 0.00189 2.12304 R21 2.05823 0.00178 0.00000 0.00666 0.00645 2.06468 R22 2.68572 -0.00830 0.00000 -0.03929 -0.04013 2.64559 R23 2.81028 -0.00056 0.00000 -0.01008 -0.01006 2.80022 R24 2.06515 0.00015 0.00000 -0.00073 -0.00061 2.06455 R25 2.81307 -0.00064 0.00000 0.00981 0.00991 2.82299 R26 2.66490 -0.00123 0.00000 0.00219 0.00199 2.66689 R27 2.66350 -0.00083 0.00000 -0.00509 -0.00524 2.65826 R28 2.30606 0.00038 0.00000 0.00050 0.00050 2.30656 R29 2.30625 0.00029 0.00000 0.00026 0.00026 2.30651 A1 2.09855 -0.00013 0.00000 0.00596 0.00584 2.10439 A2 2.10360 -0.00054 0.00000 0.00259 0.00243 2.10603 A3 2.06612 0.00065 0.00000 -0.00526 -0.00511 2.06101 A4 2.10041 0.00047 0.00000 0.01010 0.01004 2.11044 A5 2.05911 -0.00143 0.00000 -0.00719 -0.00722 2.05189 A6 2.11344 0.00088 0.00000 -0.00623 -0.00637 2.10707 A7 2.10168 -0.00119 0.00000 0.00968 0.00972 2.11139 A8 2.09689 0.00211 0.00000 0.01796 0.01688 2.11377 A9 1.58782 0.00072 0.00000 -0.02043 -0.01978 1.56804 A10 1.36925 -0.00025 0.00000 -0.02862 -0.02814 1.34111 A11 2.02300 -0.00094 0.00000 -0.01403 -0.01386 2.00914 A12 1.48045 0.00040 0.00000 0.02372 0.02364 1.50409 A13 1.74140 -0.00103 0.00000 -0.02068 -0.02038 1.72102 A14 2.19988 -0.00058 0.00000 -0.02667 -0.02652 2.17336 A15 2.10857 0.00009 0.00000 -0.01034 -0.01062 2.09795 A16 2.06208 0.00021 0.00000 0.02297 0.02212 2.08419 A17 1.63858 -0.00084 0.00000 0.03137 0.03201 1.67060 A18 1.52095 -0.00063 0.00000 0.03320 0.03353 1.55448 A19 2.03464 -0.00021 0.00000 -0.02824 -0.02772 2.00692 A20 1.35879 0.00033 0.00000 0.00279 0.00283 1.36162 A21 1.75451 0.00015 0.00000 -0.01102 -0.01201 1.74250 A22 2.20824 0.00016 0.00000 -0.00862 -0.00993 2.19831 A23 1.92066 0.00020 0.00000 -0.00562 -0.00516 1.91550 A24 1.88488 0.00007 0.00000 -0.00703 -0.00712 1.87776 A25 1.98109 -0.00025 0.00000 0.00120 0.00046 1.98156 A26 1.84880 -0.00008 0.00000 0.01185 0.01175 1.86055 A27 1.91354 -0.00002 0.00000 0.01027 0.01042 1.92397 A28 1.90996 0.00010 0.00000 -0.01028 -0.01000 1.89996 A29 1.97456 -0.00117 0.00000 -0.00089 -0.00252 1.97203 A30 1.86492 0.00031 0.00000 0.00458 0.00521 1.87014 A31 1.92972 0.00037 0.00000 0.00335 0.00356 1.93328 A32 1.89760 0.00039 0.00000 0.01650 0.01677 1.91437 A33 1.92742 0.00034 0.00000 -0.01189 -0.01117 1.91625 A34 1.86501 -0.00019 0.00000 -0.01137 -0.01158 1.85343 A35 1.84223 0.00070 0.00000 0.01866 0.01799 1.86022 A36 1.70307 -0.00011 0.00000 -0.03379 -0.03351 1.66956 A37 1.38172 -0.00004 0.00000 0.00646 0.00680 1.38852 A38 2.27314 0.00059 0.00000 0.00660 0.00614 2.27929 A39 1.49010 -0.00047 0.00000 -0.03842 -0.03820 1.45190 A40 2.20553 -0.00051 0.00000 -0.01375 -0.01370 2.19184 A41 2.11216 -0.00030 0.00000 0.01240 0.01225 2.12441 A42 1.86495 0.00071 0.00000 0.01492 0.01472 1.87967 A43 1.89325 0.00060 0.00000 -0.01272 -0.01350 1.87974 A44 1.79580 -0.00105 0.00000 0.01092 0.01156 1.80736 A45 2.33314 0.00038 0.00000 -0.00478 -0.00523 2.32791 A46 1.23170 0.00023 0.00000 0.00784 0.00811 1.23981 A47 1.66144 -0.00092 0.00000 0.01311 0.01332 1.67477 A48 2.18928 -0.00048 0.00000 0.00209 0.00229 2.19158 A49 1.86272 0.00080 0.00000 -0.00340 -0.00366 1.85906 A50 2.09429 -0.00029 0.00000 -0.00993 -0.01000 2.08429 A51 1.88601 -0.00186 0.00000 -0.00541 -0.00620 1.87981 A52 1.90437 0.00023 0.00000 -0.00357 -0.00431 1.90007 A53 2.35259 -0.00012 0.00000 0.00671 0.00648 2.35907 A54 2.02608 -0.00011 0.00000 -0.00232 -0.00254 2.02354 A55 1.90511 0.00011 0.00000 -0.00022 -0.00054 1.90457 A56 2.35332 -0.00007 0.00000 -0.00330 -0.00324 2.35008 A57 2.02475 -0.00004 0.00000 0.00361 0.00366 2.02840 D1 -0.01511 -0.00009 0.00000 -0.03432 -0.03435 -0.04946 D2 -3.00521 0.00047 0.00000 -0.00933 -0.00945 -3.01466 D3 2.94277 -0.00022 0.00000 -0.01403 -0.01364 2.92913 D4 -0.04733 0.00034 0.00000 0.01097 0.01126 -0.03607 D5 0.01209 -0.00017 0.00000 0.07037 0.07047 0.08255 D6 -2.74463 0.00008 0.00000 0.03262 0.03250 -2.71213 D7 1.76003 0.00055 0.00000 0.06640 0.06622 1.82624 D8 1.35415 0.00056 0.00000 0.07711 0.07720 1.43134 D9 -2.94524 -0.00009 0.00000 0.04964 0.04936 -2.89588 D10 0.58123 0.00016 0.00000 0.01190 0.01140 0.59262 D11 -1.19730 0.00064 0.00000 0.04568 0.04511 -1.15219 D12 -1.60318 0.00064 0.00000 0.05638 0.05609 -1.54709 D13 2.94928 -0.00054 0.00000 0.07114 0.07137 3.02066 D14 -0.62009 -0.00036 0.00000 0.02387 0.02424 -0.59585 D15 1.19719 -0.00061 0.00000 0.03371 0.03415 1.23133 D16 1.65714 -0.00050 0.00000 0.04446 0.04519 1.70233 D17 -0.03962 0.00007 0.00000 0.09485 0.09472 0.05510 D18 2.67419 0.00025 0.00000 0.04758 0.04759 2.72178 D19 -1.79172 -0.00001 0.00000 0.05742 0.05750 -1.73422 D20 -1.33177 0.00010 0.00000 0.06817 0.06855 -1.26322 D21 -2.56892 -0.00084 0.00000 -0.08169 -0.08183 -2.65076 D22 1.70374 -0.00089 0.00000 -0.08889 -0.08912 1.61462 D23 -0.41715 -0.00091 0.00000 -0.07165 -0.07180 -0.48894 D24 0.94088 -0.00051 0.00000 -0.12246 -0.12226 0.81862 D25 -1.06964 -0.00056 0.00000 -0.12966 -0.12955 -1.19919 D26 3.09266 -0.00057 0.00000 -0.11242 -0.11222 2.98044 D27 -0.87782 -0.00010 0.00000 -0.11398 -0.11393 -0.99176 D28 -2.88834 -0.00015 0.00000 -0.12118 -0.12122 -3.00956 D29 1.27395 -0.00016 0.00000 -0.10394 -0.10390 1.17006 D30 -0.86143 0.00013 0.00000 -0.12584 -0.12602 -0.98745 D31 -2.87195 0.00008 0.00000 -0.13304 -0.13331 -3.00525 D32 1.29035 0.00007 0.00000 -0.11580 -0.11598 1.17437 D33 1.18057 0.00126 0.00000 0.01701 0.01770 1.19827 D34 3.09895 0.00215 0.00000 0.02580 0.02580 3.12476 D35 -0.92840 -0.00092 0.00000 0.00549 0.00649 -0.92191 D36 0.98999 -0.00003 0.00000 0.01429 0.01460 1.00458 D37 0.73392 -0.00080 0.00000 -0.08390 -0.08417 0.64974 D38 -1.35376 -0.00080 0.00000 -0.10684 -0.10699 -1.46075 D39 2.90607 -0.00094 0.00000 -0.09767 -0.09802 2.80806 D40 -2.81744 -0.00056 0.00000 -0.12547 -0.12555 -2.94299 D41 1.37807 -0.00056 0.00000 -0.14841 -0.14837 1.22970 D42 -0.64528 -0.00070 0.00000 -0.13923 -0.13940 -0.78468 D43 -1.01538 0.00003 0.00000 -0.12078 -0.12120 -1.13658 D44 -3.10305 0.00003 0.00000 -0.14372 -0.14401 3.03612 D45 1.15678 -0.00012 0.00000 -0.13454 -0.13505 1.02173 D46 -1.16887 -0.00019 0.00000 -0.14857 -0.14827 -1.31714 D47 3.02664 -0.00019 0.00000 -0.17151 -0.17109 2.85555 D48 1.00329 -0.00034 0.00000 -0.16233 -0.16212 0.84117 D49 -0.88712 0.00061 0.00000 0.00912 0.00865 -0.87847 D50 -2.85611 -0.00004 0.00000 0.01288 0.01281 -2.84330 D51 1.19984 0.00064 0.00000 0.03875 0.03738 1.23722 D52 -0.76914 -0.00001 0.00000 0.04251 0.04154 -0.72761 D53 -0.21019 0.00021 0.00000 0.09471 0.09421 -0.11598 D54 1.85863 0.00013 0.00000 0.11096 0.11057 1.96920 D55 -2.38360 0.00033 0.00000 0.10017 0.09996 -2.28364 D56 1.94548 0.00026 0.00000 0.09603 0.09574 2.04122 D57 -2.26888 0.00019 0.00000 0.11228 0.11210 -2.15679 D58 -0.22793 0.00038 0.00000 0.10149 0.10149 -0.12644 D59 -2.31700 0.00022 0.00000 0.11025 0.11004 -2.20697 D60 -0.24819 0.00015 0.00000 0.12649 0.12640 -0.12179 D61 1.79277 0.00034 0.00000 0.11570 0.11578 1.90855 D62 -0.17641 0.00089 0.00000 -0.00273 -0.00292 -0.17933 D63 -0.25394 0.00055 0.00000 -0.01050 -0.01005 -0.26399 D64 -1.94004 0.00036 0.00000 -0.02135 -0.02115 -1.96119 D65 1.74772 0.00033 0.00000 0.00254 0.00264 1.75036 D66 -0.25920 0.00075 0.00000 -0.01447 -0.01489 -0.27410 D67 -0.33674 0.00040 0.00000 -0.02224 -0.02201 -0.35875 D68 -2.02283 0.00021 0.00000 -0.03310 -0.03312 -2.05595 D69 1.66493 0.00018 0.00000 -0.00921 -0.00933 1.65560 D70 1.63461 0.00073 0.00000 -0.01225 -0.01264 1.62197 D71 1.55708 0.00038 0.00000 -0.02002 -0.01976 1.53732 D72 -0.12902 0.00019 0.00000 -0.03088 -0.03086 -0.15988 D73 -2.72444 0.00017 0.00000 -0.00699 -0.00708 -2.73152 D74 -1.97657 0.00050 0.00000 0.02224 0.02200 -1.95457 D75 -2.05410 0.00015 0.00000 0.01447 0.01488 -2.03922 D76 2.54299 -0.00004 0.00000 0.00362 0.00377 2.54676 D77 -0.05243 -0.00006 0.00000 0.02751 0.02756 -0.02487 D78 -1.84876 -0.00062 0.00000 -0.06903 -0.06840 -1.91716 D79 1.31233 -0.00082 0.00000 -0.12532 -0.12493 1.18740 D80 -2.23110 -0.00032 0.00000 -0.05430 -0.05419 -2.28529 D81 0.92999 -0.00052 0.00000 -0.11060 -0.11072 0.81927 D82 2.75329 -0.00004 0.00000 -0.03404 -0.03357 2.71971 D83 -0.36881 -0.00024 0.00000 -0.09033 -0.09010 -0.45891 D84 0.05085 0.00026 0.00000 -0.05771 -0.05809 -0.00724 D85 -3.07124 0.00006 0.00000 -0.11401 -0.11462 3.09732 D86 2.02913 0.00041 0.00000 0.00043 0.00014 2.02927 D87 -1.11764 0.00037 0.00000 0.02434 0.02394 -1.09370 D88 2.45882 0.00019 0.00000 0.01140 0.01132 2.47015 D89 -0.68795 0.00015 0.00000 0.03530 0.03513 -0.65282 D90 0.03782 -0.00011 0.00000 0.01119 0.01162 0.04944 D91 -3.10895 -0.00015 0.00000 0.03509 0.03543 -3.07352 D92 -2.59324 -0.00004 0.00000 0.02916 0.02921 -2.56403 D93 0.54317 -0.00008 0.00000 0.05306 0.05302 0.59619 D94 -0.02712 -0.00027 0.00000 0.06546 0.06545 0.03834 D95 3.09907 -0.00012 0.00000 0.11006 0.10989 -3.07422 D96 -0.00597 0.00031 0.00000 -0.04762 -0.04794 -0.05391 D97 3.13971 0.00034 0.00000 -0.06646 -0.06680 3.07291 Item Value Threshold Converged? Maximum Force 0.008302 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.287800 0.001800 NO RMS Displacement 0.056307 0.001200 NO Predicted change in Energy=-2.479813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114417 0.761936 -0.729688 2 1 0 2.742061 1.372741 -1.395077 3 6 0 2.121502 -0.631643 -0.827674 4 1 0 2.716116 -1.140144 -1.598390 5 6 0 1.159915 1.354079 0.081868 6 1 0 0.956120 2.437519 0.021893 7 6 0 1.179874 -1.345820 -0.054869 8 1 0 1.069131 -2.436782 -0.183144 9 6 0 0.694307 0.691193 1.332650 10 1 0 -0.360283 1.008386 1.560976 11 1 0 1.334568 1.070880 2.177596 12 6 0 0.789177 -0.826448 1.287374 13 1 0 1.567909 -1.179748 2.019608 14 1 0 -0.183391 -1.278565 1.621843 15 6 0 -0.447344 0.636346 -1.295322 16 1 0 0.002480 1.183883 -2.126947 17 6 0 -0.491355 -0.756982 -1.166237 18 1 0 -0.210672 -1.475999 -1.939419 19 8 0 -2.292731 0.135484 0.077082 20 6 0 -1.572759 1.197140 -0.511283 21 6 0 -1.639506 -1.063575 -0.261046 22 8 0 -1.970965 2.321190 -0.250976 23 8 0 -2.093755 -2.083004 0.233095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099892 0.000000 3 C 1.397038 2.173613 0.000000 4 H 2.175912 2.521229 1.098245 0.000000 5 C 1.385760 2.164464 2.386423 3.386175 0.000000 6 H 2.171198 2.516176 3.391111 4.303786 1.104070 7 C 2.402371 3.409862 1.412070 2.187419 2.703434 8 H 3.409272 4.333583 2.186649 2.529180 3.801198 9 C 2.504986 3.478261 2.907539 4.004061 1.490189 10 H 3.381127 4.300645 3.815050 4.905304 2.149015 11 H 3.025874 3.851773 3.542528 4.588614 2.121976 12 C 2.889249 3.980670 2.507283 3.484126 2.519006 13 H 3.409903 4.421980 2.951932 3.796032 3.215832 14 H 3.869531 4.968854 3.425081 4.335460 3.332689 15 C 2.626468 3.274833 2.902665 3.640776 2.234966 16 H 2.567227 2.841937 3.078068 3.611689 2.499498 17 C 3.047579 3.878540 2.637681 3.259056 2.956525 18 H 3.446425 4.138872 2.718079 2.965669 3.738108 19 O 4.523966 5.389544 4.570834 5.433506 3.661387 20 C 3.719189 4.407902 4.134261 5.003913 2.800708 21 C 4.200483 5.140019 3.827900 4.556951 3.714755 22 O 4.398952 4.941774 5.079379 5.980391 3.293705 23 O 5.170043 6.162648 4.582584 5.232416 4.735269 6 7 8 9 10 6 H 0.000000 7 C 3.790727 0.000000 8 H 4.879921 1.104046 0.000000 9 C 2.199155 2.512052 3.496049 0.000000 10 H 2.478733 3.244276 4.117568 1.124680 0.000000 11 H 2.580307 3.293672 4.236419 1.126069 1.804619 12 C 3.504681 1.491311 2.198631 1.521277 2.182368 13 H 4.177293 2.116980 2.584769 2.176123 2.952321 14 H 4.203286 2.162031 2.483598 2.175761 2.294590 15 C 2.636093 2.848780 3.602881 2.865765 2.881741 16 H 2.664309 3.475509 4.245625 3.562328 3.709875 17 C 3.702928 2.091620 2.494658 3.122089 3.251368 18 H 4.530316 2.345654 2.376027 4.027672 4.295034 19 O 3.982140 3.777652 4.241036 3.287500 2.588098 20 C 2.866713 3.775175 4.504736 2.965748 2.408315 21 C 4.367493 2.840964 3.037842 3.326525 3.041250 22 O 2.942076 4.838720 5.646688 3.502633 2.756977 23 O 5.457240 3.367938 3.209713 4.083929 3.784823 11 12 13 14 15 11 H 0.000000 12 C 2.165594 0.000000 13 H 2.268201 1.125793 0.000000 14 H 2.851834 1.123463 1.798620 0.000000 15 C 3.927492 3.215442 4.283480 3.499487 0.000000 16 H 4.507363 4.039544 5.023071 4.489057 1.092584 17 C 4.225671 2.768537 3.816924 2.853118 1.399987 18 H 5.081749 3.440030 4.350288 3.566835 2.221008 19 O 4.294697 3.447938 4.517497 2.972396 2.353680 20 C 3.962141 3.592884 4.681752 3.551012 1.481811 21 C 4.398636 2.890041 3.937308 2.389930 2.319636 22 O 4.288098 4.460104 5.471357 4.434085 2.500155 23 O 5.047917 3.316886 4.173162 2.495041 3.527264 16 17 18 19 20 16 H 0.000000 17 C 2.221215 0.000000 18 H 2.674990 1.092510 0.000000 19 O 3.350355 2.363745 3.316342 0.000000 20 C 2.256529 2.327443 3.322728 1.411256 0.000000 21 C 3.350937 1.493861 2.242453 1.406690 2.275501 22 O 2.950799 3.535829 4.513104 2.233487 1.220581 23 O 4.542747 2.506820 2.938413 2.232851 3.403656 21 22 23 21 C 0.000000 22 O 3.400971 0.000000 23 O 1.220554 4.432418 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 2.268859 0.893781 -0.507467 2 1 0 2.868463 1.601485 -1.098562 3 6 0 2.335131 -0.478463 -0.760976 4 1 0 2.949220 -0.871595 -1.582245 5 6 0 1.291731 1.350045 0.362807 6 1 0 1.041810 2.423709 0.424076 7 6 0 1.426465 -1.314207 -0.075556 8 1 0 1.362051 -2.387643 -0.325564 9 6 0 0.857495 0.531935 1.530196 10 1 0 -0.209164 0.776328 1.789841 11 1 0 1.482806 0.841467 2.414055 12 6 0 1.016873 -0.965645 1.315396 13 1 0 1.811530 -1.365282 2.005483 14 1 0 0.065183 -1.493414 1.594526 15 6 0 -0.286431 0.723358 -1.090376 16 1 0 0.137855 1.379305 -1.854219 17 6 0 -0.270732 -0.676262 -1.118351 18 1 0 0.038681 -1.291488 -1.966490 19 8 0 -2.105834 -0.006303 0.212381 20 6 0 -1.433038 1.144300 -0.251411 21 6 0 -1.402820 -1.130995 -0.256254 22 8 0 -1.878235 2.214109 0.132160 23 8 0 -1.812137 -2.217798 0.119341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231343 0.8906008 0.6817847 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4585868298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.481375949805E-01 A.U. after 19 cycles Convg = 0.6941D-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 0.004536213 -0.006150952 -0.004531305 2 1 -0.000346268 -0.000336675 -0.000794125 3 6 -0.008979549 -0.005623884 0.009756307 4 1 0.000733506 -0.000157810 0.001081769 5 6 -0.008680842 0.003576848 0.003485933 6 1 0.000674681 -0.000777131 -0.000721041 7 6 0.007608745 0.003750524 -0.005894713 8 1 0.000890831 0.000849593 -0.000829187 9 6 0.001799009 0.000148830 -0.000755323 10 1 0.000404528 -0.000226281 0.000747590 11 1 -0.000318014 0.000637893 -0.000187894 12 6 0.002105630 0.001028544 -0.000581740 13 1 0.000162251 0.000720950 0.000428519 14 1 0.000394697 -0.000708663 0.000031324 15 6 0.002450397 0.014956751 -0.000771775 16 1 -0.000971474 0.001112653 0.001145446 17 6 0.000710247 -0.011253551 0.000338991 18 1 -0.000153138 -0.001255312 -0.002128776 19 8 0.000401361 -0.000137254 0.001586867 20 6 0.000000688 0.001906165 0.000751278 21 6 -0.001070405 -0.002232506 0.000206020 22 8 -0.001135868 0.000629380 -0.001071276 23 8 -0.001217225 -0.000458112 -0.001292889 ------------------------------------------------------------------- Cartesian Forces: Max 0.014956751 RMS 0.003608765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012296931 RMS 0.001637593 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05465 -0.00007 0.00245 0.00506 0.00727 Eigenvalues --- 0.00814 0.00955 0.01134 0.01320 0.01516 Eigenvalues --- 0.01604 0.01817 0.02051 0.02248 0.02516 Eigenvalues --- 0.02616 0.02859 0.03153 0.03280 0.03344 Eigenvalues --- 0.03540 0.03868 0.05027 0.05062 0.05174 Eigenvalues --- 0.06029 0.06376 0.06405 0.06712 0.07259 Eigenvalues --- 0.07470 0.09977 0.10076 0.10165 0.10552 Eigenvalues --- 0.11662 0.14516 0.15859 0.16743 0.22695 Eigenvalues --- 0.24040 0.25293 0.25679 0.26254 0.28669 Eigenvalues --- 0.29776 0.30795 0.32199 0.32289 0.33308 Eigenvalues --- 0.33601 0.35958 0.36525 0.36703 0.37183 Eigenvalues --- 0.38708 0.41144 0.41960 0.47575 0.57780 Eigenvalues --- 0.69481 1.18797 1.19574 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.43669 -0.42537 -0.25226 -0.22734 -0.21064 R14 D73 D82 D83 D76 1 -0.19824 0.14096 -0.13385 -0.13354 -0.13166 RFO step: Lambda0=6.666229812D-05 Lambda=-3.55953787D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04655136 RMS(Int)= 0.00119124 Iteration 2 RMS(Cart)= 0.00141537 RMS(Int)= 0.00038505 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00038504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07849 0.00010 0.00000 -0.00068 -0.00068 2.07781 R2 2.64002 0.00011 0.00000 -0.00009 0.00076 2.64078 R3 2.61871 0.00689 0.00000 0.01686 0.01723 2.63593 R4 2.07538 -0.00029 0.00000 0.00319 0.00319 2.07857 R5 2.66843 -0.01230 0.00000 -0.04910 -0.04866 2.61976 R6 2.08639 0.00039 0.00000 -0.00208 -0.00143 2.08496 R7 2.81605 -0.00142 0.00000 -0.00295 -0.00303 2.81302 R8 4.22347 -0.00080 0.00000 -0.07501 -0.07584 4.14764 R9 4.72337 -0.00035 0.00000 -0.07103 -0.07084 4.65252 R10 4.98149 -0.00142 0.00000 -0.10121 -0.10146 4.88003 R11 2.08634 -0.00031 0.00000 -0.00111 -0.00096 2.08539 R12 2.81817 0.00062 0.00000 -0.00291 -0.00308 2.81509 R13 3.95259 0.00092 0.00000 0.11918 0.11865 4.07124 R14 4.43264 0.00154 0.00000 0.10300 0.10347 4.53611 R15 4.71422 0.00003 0.00000 0.09601 0.09616 4.81038 R16 2.12534 -0.00029 0.00000 -0.00027 -0.00027 2.12506 R17 2.12796 -0.00011 0.00000 0.00051 0.00051 2.12848 R18 2.87480 0.00094 0.00000 0.00462 0.00431 2.87911 R19 2.12744 0.00016 0.00000 0.00068 0.00068 2.12812 R20 2.12304 -0.00005 0.00000 0.00119 0.00119 2.12423 R21 2.06468 -0.00159 0.00000 -0.00267 -0.00245 2.06224 R22 2.64559 0.01118 0.00000 0.03085 0.03028 2.67588 R23 2.80022 0.00102 0.00000 0.00798 0.00808 2.80830 R24 2.06455 0.00144 0.00000 0.00687 0.00662 2.07117 R25 2.82299 0.00113 0.00000 -0.00720 -0.00733 2.81566 R26 2.66689 0.00267 0.00000 -0.00056 -0.00045 2.66644 R27 2.65826 0.00241 0.00000 0.00400 0.00397 2.66223 R28 2.30656 0.00072 0.00000 0.00025 0.00025 2.30681 R29 2.30651 0.00031 0.00000 0.00032 0.00032 2.30684 A1 2.10439 0.00005 0.00000 -0.00345 -0.00346 2.10093 A2 2.10603 0.00076 0.00000 0.00362 0.00376 2.10979 A3 2.06101 -0.00072 0.00000 -0.00083 -0.00098 2.06003 A4 2.11044 -0.00154 0.00000 -0.01518 -0.01510 2.09535 A5 2.05189 0.00344 0.00000 0.01491 0.01483 2.06672 A6 2.10707 -0.00178 0.00000 0.00029 0.00027 2.10734 A7 2.11139 0.00199 0.00000 -0.00446 -0.00367 2.10772 A8 2.11377 -0.00351 0.00000 -0.02424 -0.02500 2.08877 A9 1.56804 -0.00109 0.00000 0.01657 0.01627 1.58431 A10 1.34111 0.00063 0.00000 0.03991 0.04031 1.38142 A11 2.00914 0.00130 0.00000 0.01756 0.01695 2.02609 A12 1.50409 -0.00109 0.00000 -0.04892 -0.04862 1.45547 A13 1.72102 0.00222 0.00000 0.03316 0.03375 1.75477 A14 2.17336 0.00188 0.00000 0.03961 0.03956 2.21293 A15 2.09795 -0.00051 0.00000 -0.00884 -0.00870 2.08925 A16 2.08419 -0.00110 0.00000 0.00410 0.00322 2.08741 A17 1.67060 0.00075 0.00000 -0.02345 -0.02402 1.64658 A18 1.55448 0.00054 0.00000 -0.03808 -0.03811 1.51637 A19 2.00692 0.00116 0.00000 0.02382 0.02355 2.03047 A20 1.36162 -0.00055 0.00000 0.01101 0.01105 1.37267 A21 1.74250 0.00055 0.00000 -0.01239 -0.01200 1.73050 A22 2.19831 0.00089 0.00000 -0.01334 -0.01370 2.18462 A23 1.91550 0.00014 0.00000 0.00604 0.00608 1.92158 A24 1.87776 0.00008 0.00000 -0.00723 -0.00693 1.87082 A25 1.98156 -0.00020 0.00000 0.00487 0.00432 1.98588 A26 1.86055 -0.00030 0.00000 -0.00523 -0.00531 1.85525 A27 1.92397 0.00026 0.00000 -0.00440 -0.00426 1.91970 A28 1.89996 0.00000 0.00000 0.00523 0.00542 1.90537 A29 1.97203 0.00148 0.00000 0.00552 0.00484 1.97687 A30 1.87014 -0.00043 0.00000 0.00575 0.00580 1.87593 A31 1.93328 -0.00034 0.00000 -0.00802 -0.00765 1.92563 A32 1.91437 -0.00060 0.00000 -0.00368 -0.00329 1.91108 A33 1.91625 -0.00039 0.00000 0.00213 0.00215 1.91840 A34 1.85343 0.00019 0.00000 -0.00213 -0.00223 1.85119 A35 1.86022 -0.00107 0.00000 0.00805 0.00741 1.86764 A36 1.66956 0.00082 0.00000 0.01629 0.01630 1.68587 A37 1.38852 -0.00032 0.00000 -0.03370 -0.03338 1.35514 A38 2.27929 -0.00072 0.00000 0.02322 0.02211 2.30139 A39 1.45190 0.00119 0.00000 0.03275 0.03319 1.48509 A40 2.19184 0.00082 0.00000 0.01338 0.01330 2.20513 A41 2.12441 -0.00061 0.00000 -0.01333 -0.01329 2.11112 A42 1.87967 -0.00039 0.00000 -0.01030 -0.01042 1.86925 A43 1.87974 -0.00084 0.00000 -0.00546 -0.00625 1.87350 A44 1.80736 0.00153 0.00000 -0.01731 -0.01706 1.79030 A45 2.32791 -0.00087 0.00000 -0.01230 -0.01328 2.31463 A46 1.23981 -0.00001 0.00000 0.01286 0.01309 1.25291 A47 1.67477 0.00157 0.00000 -0.02445 -0.02414 1.65063 A48 2.19158 0.00056 0.00000 0.00790 0.00790 2.19947 A49 1.85906 -0.00083 0.00000 0.00398 0.00394 1.86300 A50 2.08429 -0.00006 0.00000 0.00221 0.00196 2.08624 A51 1.87981 0.00282 0.00000 0.00684 0.00628 1.88610 A52 1.90007 -0.00096 0.00000 0.00256 0.00225 1.90232 A53 2.35907 0.00051 0.00000 -0.00329 -0.00323 2.35584 A54 2.02354 0.00046 0.00000 0.00135 0.00141 2.02495 A55 1.90457 -0.00063 0.00000 0.00015 -0.00049 1.90408 A56 2.35008 0.00035 0.00000 0.00260 0.00284 2.35292 A57 2.02840 0.00027 0.00000 -0.00247 -0.00222 2.02618 D1 -0.04946 0.00010 0.00000 0.02988 0.03017 -0.01929 D2 -3.01466 -0.00047 0.00000 0.02963 0.03005 -2.98461 D3 2.92913 0.00072 0.00000 0.02568 0.02591 2.95504 D4 -0.03607 0.00016 0.00000 0.02543 0.02578 -0.01029 D5 0.08255 0.00009 0.00000 -0.03732 -0.03709 0.04546 D6 -2.71213 0.00060 0.00000 -0.00245 -0.00280 -2.71494 D7 1.82624 -0.00098 0.00000 -0.04897 -0.04884 1.77741 D8 1.43134 -0.00158 0.00000 -0.06891 -0.06823 1.36312 D9 -2.89588 -0.00047 0.00000 -0.03243 -0.03210 -2.92797 D10 0.59262 0.00004 0.00000 0.00243 0.00219 0.59481 D11 -1.15219 -0.00154 0.00000 -0.04408 -0.04385 -1.19603 D12 -1.54709 -0.00214 0.00000 -0.06403 -0.06323 -1.61032 D13 3.02066 0.00026 0.00000 -0.05527 -0.05498 2.96568 D14 -0.59585 -0.00048 0.00000 -0.00375 -0.00384 -0.59969 D15 1.23133 0.00034 0.00000 -0.03157 -0.03169 1.19965 D16 1.70233 0.00050 0.00000 -0.04657 -0.04648 1.65586 D17 0.05510 -0.00032 0.00000 -0.05387 -0.05349 0.00161 D18 2.72178 -0.00107 0.00000 -0.00235 -0.00235 2.71943 D19 -1.73422 -0.00024 0.00000 -0.03017 -0.03020 -1.76442 D20 -1.26322 -0.00009 0.00000 -0.04517 -0.04499 -1.30821 D21 -2.65076 0.00039 0.00000 -0.05921 -0.05877 -2.70952 D22 1.61462 0.00062 0.00000 -0.05221 -0.05182 1.56280 D23 -0.48894 0.00069 0.00000 -0.05682 -0.05652 -0.54546 D24 0.81862 0.00067 0.00000 -0.02271 -0.02263 0.79599 D25 -1.19919 0.00090 0.00000 -0.01571 -0.01569 -1.21488 D26 2.98044 0.00097 0.00000 -0.02032 -0.02038 2.96005 D27 -0.99176 -0.00025 0.00000 -0.02401 -0.02480 -1.01656 D28 -3.00956 -0.00001 0.00000 -0.01701 -0.01786 -3.02743 D29 1.17006 0.00005 0.00000 -0.02162 -0.02255 1.14750 D30 -0.98745 -0.00011 0.00000 0.00454 0.00499 -0.98246 D31 -3.00525 0.00013 0.00000 0.01155 0.01193 -2.99332 D32 1.17437 0.00019 0.00000 0.00693 0.00724 1.18161 D33 1.19827 -0.00297 0.00000 -0.05641 -0.05635 1.14191 D34 3.12476 -0.00333 0.00000 -0.05987 -0.05992 3.06483 D35 -0.92191 0.00059 0.00000 -0.03768 -0.03773 -0.95963 D36 1.00458 0.00023 0.00000 -0.04114 -0.04130 0.96329 D37 0.64974 0.00088 0.00000 -0.05329 -0.05328 0.59646 D38 -1.46075 0.00100 0.00000 -0.05599 -0.05614 -1.51688 D39 2.80806 0.00120 0.00000 -0.05253 -0.05274 2.75531 D40 -2.94299 -0.00023 0.00000 -0.01262 -0.01205 -2.95505 D41 1.22970 -0.00011 0.00000 -0.01532 -0.01491 1.21479 D42 -0.78468 0.00009 0.00000 -0.01186 -0.01152 -0.79620 D43 -1.13658 -0.00002 0.00000 -0.01907 -0.01844 -1.15501 D44 3.03612 0.00011 0.00000 -0.02177 -0.02129 3.01482 D45 1.02173 0.00030 0.00000 -0.01830 -0.01790 1.00383 D46 -1.31714 0.00035 0.00000 0.01324 0.01313 -1.30402 D47 2.85555 0.00048 0.00000 0.01054 0.01027 2.86582 D48 0.84117 0.00067 0.00000 0.01400 0.01366 0.85483 D49 -0.87847 -0.00060 0.00000 -0.04981 -0.04941 -0.92788 D50 -2.84330 -0.00003 0.00000 -0.04440 -0.04396 -2.88726 D51 1.23722 -0.00142 0.00000 -0.05448 -0.05448 1.18273 D52 -0.72761 -0.00085 0.00000 -0.04908 -0.04903 -0.77664 D53 -0.11598 0.00043 0.00000 0.08206 0.08235 -0.03363 D54 1.96920 0.00044 0.00000 0.09039 0.09058 2.05978 D55 -2.28364 0.00010 0.00000 0.08692 0.08721 -2.19643 D56 2.04122 0.00067 0.00000 0.09019 0.09022 2.13145 D57 -2.15679 0.00068 0.00000 0.09852 0.09845 -2.05833 D58 -0.12644 0.00034 0.00000 0.09504 0.09508 -0.03136 D59 -2.20697 0.00045 0.00000 0.08443 0.08455 -2.12242 D60 -0.12179 0.00046 0.00000 0.09276 0.09278 -0.02901 D61 1.90855 0.00012 0.00000 0.08928 0.08941 1.99796 D62 -0.17933 -0.00041 0.00000 0.05614 0.05593 -0.12340 D63 -0.26399 -0.00023 0.00000 0.07935 0.07859 -0.18540 D64 -1.96119 -0.00007 0.00000 0.06071 0.06062 -1.90057 D65 1.75036 0.00059 0.00000 0.03587 0.03563 1.78599 D66 -0.27410 0.00023 0.00000 0.08434 0.08519 -0.18891 D67 -0.35875 0.00041 0.00000 0.10755 0.10784 -0.25091 D68 -2.05595 0.00058 0.00000 0.08891 0.08987 -1.96608 D69 1.65560 0.00124 0.00000 0.06407 0.06488 1.72048 D70 1.62197 -0.00011 0.00000 0.06727 0.06727 1.68924 D71 1.53732 0.00007 0.00000 0.09048 0.08992 1.62724 D72 -0.15988 0.00023 0.00000 0.07184 0.07195 -0.08793 D73 -2.73152 0.00089 0.00000 0.04700 0.04696 -2.68455 D74 -1.95457 -0.00076 0.00000 0.03870 0.03884 -1.91573 D75 -2.03922 -0.00058 0.00000 0.06192 0.06150 -1.97773 D76 2.54676 -0.00042 0.00000 0.04328 0.04353 2.59029 D77 -0.02487 0.00024 0.00000 0.01844 0.01854 -0.00634 D78 -1.91716 0.00084 0.00000 0.00289 0.00341 -1.91375 D79 1.18740 0.00119 0.00000 0.02573 0.02605 1.21344 D80 -2.28529 0.00033 0.00000 -0.01837 -0.01773 -2.30302 D81 0.81927 0.00068 0.00000 0.00447 0.00491 0.82418 D82 2.71971 -0.00028 0.00000 -0.00386 -0.00356 2.71616 D83 -0.45891 0.00007 0.00000 0.01899 0.01908 -0.43983 D84 -0.00724 -0.00009 0.00000 0.01536 0.01506 0.00782 D85 3.09732 0.00026 0.00000 0.03821 0.03769 3.13501 D86 2.02927 -0.00096 0.00000 -0.05873 -0.05923 1.97003 D87 -1.09370 -0.00109 0.00000 -0.07916 -0.07964 -1.17334 D88 2.47015 -0.00089 0.00000 -0.07293 -0.07314 2.39700 D89 -0.65282 -0.00101 0.00000 -0.09336 -0.09355 -0.74636 D90 0.04944 -0.00036 0.00000 -0.04680 -0.04656 0.00288 D91 -3.07352 -0.00049 0.00000 -0.06724 -0.06697 -3.14049 D92 -2.56403 -0.00002 0.00000 -0.07198 -0.07187 -2.63590 D93 0.59619 -0.00014 0.00000 -0.09242 -0.09227 0.50391 D94 0.03834 -0.00007 0.00000 -0.04466 -0.04433 -0.00599 D95 -3.07422 -0.00035 0.00000 -0.06245 -0.06203 -3.13625 D96 -0.05391 0.00018 0.00000 0.05616 0.05593 0.00202 D97 3.07291 0.00028 0.00000 0.07241 0.07210 -3.13817 Item Value Threshold Converged? Maximum Force 0.012297 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.272874 0.001800 NO RMS Displacement 0.046546 0.001200 NO Predicted change in Energy=-2.374400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103670 0.734484 -0.748041 2 1 0 2.715100 1.318417 -1.450993 3 6 0 2.123831 -0.662305 -0.785534 4 1 0 2.739459 -1.184493 -1.532645 5 6 0 1.146193 1.354950 0.054419 6 1 0 0.954057 2.438018 -0.031301 7 6 0 1.202571 -1.356227 -0.016356 8 1 0 1.085612 -2.444999 -0.153084 9 6 0 0.728626 0.715181 1.332001 10 1 0 -0.304306 1.057250 1.615939 11 1 0 1.419674 1.095340 2.136100 12 6 0 0.783732 -0.807117 1.303569 13 1 0 1.522979 -1.170866 2.071307 14 1 0 -0.212331 -1.232033 1.605044 15 6 0 -0.457463 0.672108 -1.279491 16 1 0 -0.043611 1.262056 -2.099003 17 6 0 -0.491596 -0.741061 -1.196545 18 1 0 -0.176410 -1.440457 -1.979330 19 8 0 -2.277679 0.092742 0.104552 20 6 0 -1.588386 1.185184 -0.463270 21 6 0 -1.643171 -1.091783 -0.318524 22 8 0 -2.017732 2.293147 -0.183597 23 8 0 -2.128006 -2.135467 0.088696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099530 0.000000 3 C 1.397438 2.171565 0.000000 4 H 2.168480 2.504360 1.099933 0.000000 5 C 1.394877 2.174642 2.393870 3.392055 0.000000 6 H 2.176547 2.523947 3.398418 4.308629 1.103314 7 C 2.391321 3.391113 1.386320 2.165791 2.712686 8 H 3.391095 4.301522 2.157751 2.495450 3.806092 9 C 2.493530 3.472035 2.885831 3.982261 1.488584 10 H 3.389827 4.311739 3.823583 4.919704 2.151957 11 H 2.986024 3.820358 3.481537 4.516543 2.115558 12 C 2.885805 3.979408 2.486199 3.465745 2.523150 13 H 3.451997 4.474850 2.963309 3.803745 3.254159 14 H 3.842923 4.941053 3.390738 4.308180 3.307946 15 C 2.616435 3.242265 2.947496 3.705585 2.194835 16 H 2.591187 2.834357 3.182165 3.748579 2.462009 17 C 3.018906 3.819567 2.648696 3.278614 2.939477 18 H 3.383077 4.031297 2.705879 2.960969 3.701313 19 O 4.509431 5.371205 4.553640 5.429863 3.649464 20 C 3.730349 4.417391 4.159042 5.048681 2.788324 21 C 4.190293 5.107453 3.820059 4.548640 3.729094 22 O 4.442295 4.995608 5.123434 6.045228 3.308669 23 O 5.181103 6.144561 4.583950 5.217788 4.785871 6 7 8 9 10 6 H 0.000000 7 C 3.802404 0.000000 8 H 4.886306 1.103539 0.000000 9 C 2.208524 2.516629 3.509936 0.000000 10 H 2.490661 3.280233 4.162578 1.124536 0.000000 11 H 2.591758 3.269615 4.229180 1.126341 1.801145 12 C 3.513088 1.489681 2.212606 1.523560 2.181115 13 H 4.215291 2.120226 2.600504 2.175947 2.917333 14 H 4.184180 2.155529 2.499391 2.179815 2.291156 15 C 2.582403 2.909530 3.655985 2.868546 2.924946 16 H 2.579461 3.570125 4.336358 3.559103 3.729705 17 C 3.681610 2.154408 2.545544 3.162772 3.343511 18 H 4.485013 2.400406 2.436591 4.053490 4.379596 19 O 3.995359 3.771772 4.221164 3.306347 2.666227 20 C 2.867090 3.801045 4.519370 2.968576 2.447108 21 C 4.391763 2.873931 3.050380 3.408045 3.186385 22 O 2.979213 4.869933 5.664071 3.511338 2.775176 23 O 5.516364 3.422132 3.237531 4.222836 3.981431 11 12 13 14 15 11 H 0.000000 12 C 2.171837 0.000000 13 H 2.269485 1.126154 0.000000 14 H 2.891734 1.124092 1.797900 0.000000 15 C 3.920336 3.225038 4.306571 3.465023 0.000000 16 H 4.483871 4.067366 5.075904 4.468659 1.091289 17 C 4.258151 2.807381 3.862913 2.857961 1.416013 18 H 5.090631 3.478565 4.400939 3.590608 2.243145 19 O 4.336220 3.408756 4.462043 2.876137 2.358904 20 C 3.976584 3.566220 4.653563 3.466178 1.486086 21 C 4.493296 2.932930 3.967626 2.401476 2.332525 22 O 4.316421 4.435256 5.442482 4.345757 2.502637 23 O 5.216897 3.423251 4.265078 2.604863 3.541910 16 17 18 19 20 16 H 0.000000 17 C 2.242231 0.000000 18 H 2.708420 1.096016 0.000000 19 O 3.348733 2.361816 3.332956 0.000000 20 C 2.251192 2.334751 3.344564 1.411020 0.000000 21 C 3.356971 1.489984 2.243042 1.408791 2.282220 22 O 2.937530 3.544232 4.533754 2.234365 1.220712 23 O 4.546855 2.504805 2.927200 2.233286 3.409190 21 22 23 21 C 0.000000 22 O 3.408262 0.000000 23 O 1.220725 4.438347 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 -2.264533 -0.833206 -0.590745 2 1 0 -2.847121 -1.483086 -1.259484 3 6 0 -2.330541 0.556494 -0.721940 4 1 0 -2.953454 1.006555 -1.508881 5 6 0 -1.297442 -1.365971 0.261649 6 1 0 -1.068384 -2.445191 0.250734 7 6 0 -1.442823 1.330990 0.008810 8 1 0 -1.360296 2.411583 -0.199294 9 6 0 -0.917868 -0.628728 1.497885 10 1 0 0.122091 -0.915845 1.815107 11 1 0 -1.606250 -0.977748 2.318226 12 6 0 -1.023079 0.885544 1.366949 13 1 0 -1.783843 1.274293 2.100662 14 1 0 -0.045641 1.363183 1.649892 15 6 0 0.299771 -0.719400 -1.097821 16 1 0 -0.083659 -1.376330 -1.880339 17 6 0 0.285924 0.696498 -1.109372 18 1 0 -0.042157 1.331101 -1.940571 19 8 0 2.081734 0.012345 0.263645 20 6 0 1.436458 -1.138268 -0.237039 21 6 0 1.413791 1.143827 -0.244581 22 8 0 1.898681 -2.209922 0.120795 23 8 0 1.858431 2.228178 0.096957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183808 0.8825207 0.6761372 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5706970369 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498049050227E-01 A.U. after 19 cycles Convg = 0.4206D-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 -0.001194143 0.002078702 0.001208684 2 1 -0.000339094 0.000065460 -0.000113759 3 6 0.005753965 0.003874686 -0.005711906 4 1 0.000523875 -0.000018808 0.000171298 5 6 0.002263053 -0.001165658 -0.002807278 6 1 0.000319369 -0.000903279 0.000111893 7 6 -0.004091909 -0.005979830 0.005428775 8 1 -0.000938493 0.000344353 0.001211686 9 6 -0.000597737 -0.000361861 0.000708101 10 1 0.000003507 -0.000247229 -0.000166820 11 1 -0.000080686 -0.000160204 0.000013239 12 6 -0.000851738 0.000667949 0.000448745 13 1 0.000205400 0.000615654 -0.000237308 14 1 0.000150379 -0.000066026 0.000096366 15 6 -0.001623892 -0.006814136 0.002661582 16 1 -0.000011633 -0.000125896 0.000003022 17 6 -0.000623659 0.006243827 -0.004372911 18 1 0.000327807 0.001843879 0.001287755 19 8 0.000003599 0.000580270 0.000146217 20 6 0.000339345 -0.001174469 0.000852252 21 6 0.000681033 0.000630445 0.000041674 22 8 -0.000195217 -0.000245166 -0.000531669 23 8 -0.000023132 0.000317337 -0.000449635 ------------------------------------------------------------------- Cartesian Forces: Max 0.006814136 RMS 0.002136908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007891564 RMS 0.000884831 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 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 --- -0.05565 0.00088 0.00256 0.00478 0.00604 Eigenvalues --- 0.00809 0.00972 0.01140 0.01336 0.01513 Eigenvalues --- 0.01596 0.01802 0.02066 0.02237 0.02517 Eigenvalues --- 0.02618 0.02869 0.03146 0.03282 0.03345 Eigenvalues --- 0.03541 0.03848 0.05067 0.05105 0.05175 Eigenvalues --- 0.06058 0.06372 0.06408 0.06711 0.07274 Eigenvalues --- 0.07497 0.09987 0.10077 0.10176 0.10594 Eigenvalues --- 0.11687 0.14528 0.15895 0.16758 0.22904 Eigenvalues --- 0.24076 0.25320 0.25744 0.26299 0.28745 Eigenvalues --- 0.29834 0.30804 0.32200 0.32290 0.33466 Eigenvalues --- 0.33734 0.36024 0.36549 0.36735 0.37228 Eigenvalues --- 0.38849 0.41147 0.42327 0.47818 0.57958 Eigenvalues --- 0.69586 1.18798 1.19581 Eigenvectors required to have negative eigenvalues: R13 R8 R10 R15 R9 1 -0.43225 -0.42995 -0.24265 -0.23529 -0.20682 R14 D73 D76 D82 D83 1 -0.19978 0.13946 -0.13542 -0.13345 -0.13336 RFO step: Lambda0=1.721643991D-05 Lambda=-1.41551926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04754987 RMS(Int)= 0.00143720 Iteration 2 RMS(Cart)= 0.00158246 RMS(Int)= 0.00063254 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00063254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07781 -0.00008 0.00000 -0.00027 -0.00027 2.07754 R2 2.64078 -0.00061 0.00000 -0.00163 -0.00119 2.63958 R3 2.63593 -0.00193 0.00000 0.00529 0.00553 2.64146 R4 2.07857 0.00019 0.00000 -0.00122 -0.00122 2.07735 R5 2.61976 0.00789 0.00000 0.02920 0.02937 2.64913 R6 2.08496 -0.00107 0.00000 -0.00346 -0.00271 2.08225 R7 2.81302 0.00091 0.00000 0.00205 0.00221 2.81522 R8 4.14764 0.00045 0.00000 -0.07211 -0.07320 4.07444 R9 4.65252 -0.00041 0.00000 -0.09023 -0.08972 4.56280 R10 4.88003 0.00016 0.00000 -0.07314 -0.07295 4.80709 R11 2.08539 -0.00069 0.00000 -0.00401 -0.00295 2.08244 R12 2.81509 0.00010 0.00000 -0.00091 -0.00087 2.81421 R13 4.07124 0.00083 0.00000 0.05552 0.05381 4.12505 R14 4.53611 -0.00018 0.00000 0.03977 0.04013 4.57624 R15 4.81038 0.00063 0.00000 0.05393 0.05384 4.86422 R16 2.12506 -0.00012 0.00000 -0.00123 -0.00123 2.12384 R17 2.12848 -0.00009 0.00000 -0.00004 -0.00004 2.12843 R18 2.87911 -0.00107 0.00000 -0.00552 -0.00528 2.87383 R19 2.12812 -0.00023 0.00000 0.00001 0.00001 2.12814 R20 2.12423 -0.00008 0.00000 -0.00021 -0.00021 2.12401 R21 2.06224 0.00044 0.00000 0.00172 0.00179 2.06403 R22 2.67588 -0.00569 0.00000 -0.02236 -0.02291 2.65296 R23 2.80830 -0.00002 0.00000 0.00621 0.00633 2.81463 R24 2.07117 -0.00140 0.00000 -0.01285 -0.01219 2.05898 R25 2.81566 -0.00040 0.00000 -0.00452 -0.00457 2.81109 R26 2.66644 -0.00151 0.00000 -0.00429 -0.00434 2.66211 R27 2.66223 -0.00084 0.00000 0.00210 0.00195 2.66418 R28 2.30681 -0.00028 0.00000 -0.00056 -0.00056 2.30625 R29 2.30684 -0.00041 0.00000 -0.00061 -0.00061 2.30623 A1 2.10093 -0.00006 0.00000 0.00198 0.00199 2.10292 A2 2.10979 -0.00032 0.00000 -0.00275 -0.00276 2.10703 A3 2.06003 0.00034 0.00000 0.00001 -0.00007 2.05996 A4 2.09535 0.00075 0.00000 0.00991 0.00986 2.10521 A5 2.06672 -0.00189 0.00000 -0.00795 -0.00812 2.05860 A6 2.10734 0.00108 0.00000 -0.00009 0.00001 2.10735 A7 2.10772 -0.00084 0.00000 0.00109 0.00159 2.10932 A8 2.08877 0.00157 0.00000 -0.00014 -0.00049 2.08828 A9 1.58431 0.00060 0.00000 0.03383 0.03280 1.61711 A10 1.38142 -0.00019 0.00000 0.05330 0.05309 1.43451 A11 2.02609 -0.00073 0.00000 -0.01237 -0.01297 2.01312 A12 1.45547 0.00045 0.00000 -0.03090 -0.03058 1.42489 A13 1.75477 -0.00081 0.00000 0.00057 0.00089 1.75566 A14 2.21293 -0.00065 0.00000 0.00815 0.00703 2.21996 A15 2.08925 0.00050 0.00000 0.01972 0.01988 2.10913 A16 2.08741 0.00026 0.00000 0.00098 0.00092 2.08834 A17 1.64658 -0.00049 0.00000 -0.02306 -0.02379 1.62278 A18 1.51637 -0.00049 0.00000 -0.05479 -0.05447 1.46190 A19 2.03047 -0.00054 0.00000 -0.01218 -0.01236 2.01811 A20 1.37267 0.00061 0.00000 0.04134 0.04225 1.41493 A21 1.73050 -0.00016 0.00000 0.00003 0.00010 1.73060 A22 2.18462 -0.00044 0.00000 0.00545 0.00347 2.18808 A23 1.92158 0.00005 0.00000 0.00386 0.00399 1.92557 A24 1.87082 -0.00006 0.00000 -0.00100 -0.00101 1.86981 A25 1.98588 0.00024 0.00000 -0.00338 -0.00358 1.98229 A26 1.85525 0.00009 0.00000 0.00086 0.00083 1.85608 A27 1.91970 -0.00044 0.00000 0.00197 0.00162 1.92133 A28 1.90537 0.00012 0.00000 -0.00219 -0.00172 1.90366 A29 1.97687 -0.00052 0.00000 0.00451 0.00420 1.98108 A30 1.87593 0.00032 0.00000 -0.00091 -0.00078 1.87515 A31 1.92563 0.00012 0.00000 -0.00325 -0.00320 1.92242 A32 1.91108 0.00009 0.00000 -0.00883 -0.00832 1.90276 A33 1.91840 0.00003 0.00000 0.00423 0.00394 1.92233 A34 1.85119 0.00000 0.00000 0.00398 0.00394 1.85513 A35 1.86764 0.00061 0.00000 0.01158 0.00994 1.87758 A36 1.68587 0.00007 0.00000 0.03182 0.03218 1.71805 A37 1.35514 -0.00004 0.00000 -0.03849 -0.03781 1.31733 A38 2.30139 0.00031 0.00000 0.02218 0.01959 2.32098 A39 1.48509 -0.00017 0.00000 0.04688 0.04714 1.53223 A40 2.20513 -0.00028 0.00000 -0.00504 -0.00456 2.20058 A41 2.11112 0.00007 0.00000 -0.00619 -0.00665 2.10447 A42 1.86925 0.00019 0.00000 -0.00059 -0.00079 1.86846 A43 1.87350 0.00045 0.00000 0.00340 0.00191 1.87540 A44 1.79030 -0.00047 0.00000 -0.04179 -0.04144 1.74886 A45 2.31463 0.00025 0.00000 0.00267 -0.00114 2.31349 A46 1.25291 0.00024 0.00000 0.03439 0.03556 1.28847 A47 1.65063 -0.00069 0.00000 -0.07019 -0.06932 1.58132 A48 2.19947 -0.00023 0.00000 -0.00221 -0.00189 2.19758 A49 1.86300 0.00031 0.00000 0.00501 0.00521 1.86821 A50 2.08624 0.00000 0.00000 0.01808 0.01702 2.10326 A51 1.88610 -0.00165 0.00000 -0.00527 -0.00549 1.88061 A52 1.90232 0.00062 0.00000 0.00061 0.00060 1.90292 A53 2.35584 -0.00037 0.00000 -0.00376 -0.00387 2.35198 A54 2.02495 -0.00025 0.00000 0.00341 0.00331 2.02826 A55 1.90408 0.00053 0.00000 0.00018 -0.00003 1.90405 A56 2.35292 -0.00032 0.00000 0.00010 0.00017 2.35310 A57 2.02618 -0.00021 0.00000 -0.00030 -0.00021 2.02596 D1 -0.01929 0.00016 0.00000 0.03161 0.03143 0.01215 D2 -2.98461 0.00042 0.00000 0.01987 0.01997 -2.96463 D3 2.95504 -0.00010 0.00000 0.02627 0.02565 2.98069 D4 -0.01029 0.00016 0.00000 0.01453 0.01419 0.00391 D5 0.04546 -0.00033 0.00000 -0.03445 -0.03447 0.01099 D6 -2.71494 -0.00019 0.00000 0.00269 0.00259 -2.71234 D7 1.77741 0.00017 0.00000 -0.01781 -0.01778 1.75963 D8 1.36312 0.00039 0.00000 -0.03698 -0.03698 1.32614 D9 -2.92797 -0.00009 0.00000 -0.02955 -0.02915 -2.95713 D10 0.59481 0.00005 0.00000 0.00759 0.00792 0.60273 D11 -1.19603 0.00040 0.00000 -0.01291 -0.01246 -1.20849 D12 -1.61032 0.00063 0.00000 -0.03208 -0.03166 -1.64198 D13 2.96568 -0.00051 0.00000 -0.02522 -0.02600 2.93967 D14 -0.59969 -0.00006 0.00000 -0.00560 -0.00573 -0.60542 D15 1.19965 -0.00048 0.00000 -0.01921 -0.01965 1.17999 D16 1.65586 -0.00082 0.00000 -0.03633 -0.03722 1.61864 D17 0.00161 -0.00021 0.00000 -0.03809 -0.03851 -0.03690 D18 2.71943 0.00024 0.00000 -0.01847 -0.01824 2.70119 D19 -1.76442 -0.00019 0.00000 -0.03208 -0.03216 -1.79657 D20 -1.30821 -0.00053 0.00000 -0.04920 -0.04972 -1.35793 D21 -2.70952 -0.00037 0.00000 -0.04095 -0.04066 -2.75018 D22 1.56280 -0.00047 0.00000 -0.04340 -0.04314 1.51965 D23 -0.54546 -0.00073 0.00000 -0.03785 -0.03807 -0.58353 D24 0.79599 -0.00019 0.00000 -0.00821 -0.00849 0.78750 D25 -1.21488 -0.00029 0.00000 -0.01067 -0.01097 -1.22584 D26 2.96005 -0.00055 0.00000 -0.00511 -0.00589 2.95416 D27 -1.01656 0.00027 0.00000 -0.00074 -0.00149 -1.01805 D28 -3.02743 0.00017 0.00000 -0.00320 -0.00397 -3.03139 D29 1.14750 -0.00010 0.00000 0.00236 0.00111 1.14861 D30 -0.98246 0.00024 0.00000 0.04077 0.04103 -0.94142 D31 -2.99332 0.00014 0.00000 0.03831 0.03856 -2.95477 D32 1.18161 -0.00012 0.00000 0.04387 0.04363 1.22524 D33 1.14191 0.00131 0.00000 -0.07414 -0.07411 1.06780 D34 3.06483 0.00168 0.00000 -0.06033 -0.06011 3.00472 D35 -0.95963 -0.00033 0.00000 -0.08164 -0.08143 -1.04106 D36 0.96329 0.00004 0.00000 -0.06782 -0.06743 0.89586 D37 0.59646 -0.00021 0.00000 -0.02245 -0.02217 0.57430 D38 -1.51688 -0.00022 0.00000 -0.01356 -0.01381 -1.53069 D39 2.75531 -0.00046 0.00000 -0.01608 -0.01637 2.73894 D40 -2.95505 0.00046 0.00000 0.00396 0.00455 -2.95050 D41 1.21479 0.00046 0.00000 0.01285 0.01291 1.22770 D42 -0.79620 0.00022 0.00000 0.01033 0.01034 -0.78586 D43 -1.15501 0.00039 0.00000 0.00450 0.00559 -1.14942 D44 3.01482 0.00039 0.00000 0.01339 0.01395 3.02878 D45 1.00383 0.00015 0.00000 0.01087 0.01139 1.01523 D46 -1.30402 0.00063 0.00000 0.05339 0.05407 -1.24995 D47 2.86582 0.00063 0.00000 0.06228 0.06243 2.92825 D48 0.85483 0.00039 0.00000 0.05976 0.05986 0.91469 D49 -0.92788 -0.00009 0.00000 -0.07994 -0.07957 -1.00745 D50 -2.88726 -0.00039 0.00000 -0.06884 -0.06861 -2.95587 D51 1.18273 0.00004 0.00000 -0.08430 -0.08398 1.09875 D52 -0.77664 -0.00027 0.00000 -0.07321 -0.07302 -0.84966 D53 -0.03363 -0.00011 0.00000 0.04009 0.03998 0.00635 D54 2.05978 0.00001 0.00000 0.03572 0.03592 2.09570 D55 -2.19643 0.00008 0.00000 0.03785 0.03810 -2.15834 D56 2.13145 -0.00021 0.00000 0.04422 0.04386 2.17531 D57 -2.05833 -0.00009 0.00000 0.03985 0.03980 -2.01853 D58 -0.03136 -0.00001 0.00000 0.04198 0.04198 0.01062 D59 -2.12242 -0.00028 0.00000 0.04511 0.04479 -2.07763 D60 -0.02901 -0.00016 0.00000 0.04074 0.04073 0.01172 D61 1.99796 -0.00008 0.00000 0.04287 0.04290 2.04087 D62 -0.12340 0.00054 0.00000 0.09109 0.09111 -0.03229 D63 -0.18540 0.00086 0.00000 0.14770 0.14709 -0.03831 D64 -1.90057 0.00050 0.00000 0.09219 0.09225 -1.80833 D65 1.78599 0.00033 0.00000 0.04743 0.04733 1.83332 D66 -0.18891 0.00023 0.00000 0.12730 0.12835 -0.06056 D67 -0.25091 0.00055 0.00000 0.18391 0.18434 -0.06657 D68 -1.96608 0.00019 0.00000 0.12841 0.12949 -1.83659 D69 1.72048 0.00002 0.00000 0.08364 0.08458 1.80506 D70 1.68924 0.00016 0.00000 0.07906 0.07888 1.76813 D71 1.62724 0.00048 0.00000 0.13567 0.13486 1.76211 D72 -0.08793 0.00013 0.00000 0.08016 0.08002 -0.00791 D73 -2.68455 -0.00005 0.00000 0.03540 0.03511 -2.64945 D74 -1.91573 0.00015 0.00000 0.05142 0.05151 -1.86421 D75 -1.97773 0.00047 0.00000 0.10803 0.10750 -1.87023 D76 2.59029 0.00011 0.00000 0.05252 0.05266 2.64294 D77 -0.00634 -0.00006 0.00000 0.00776 0.00774 0.00140 D78 -1.91375 -0.00057 0.00000 -0.01416 -0.01313 -1.92688 D79 1.21344 -0.00029 0.00000 0.01056 0.01127 1.22472 D80 -2.30302 -0.00014 0.00000 -0.02935 -0.02836 -2.33138 D81 0.82418 0.00014 0.00000 -0.00463 -0.00396 0.82022 D82 2.71616 0.00003 0.00000 -0.01570 -0.01545 2.70070 D83 -0.43983 0.00031 0.00000 0.00902 0.00895 -0.43088 D84 0.00782 0.00016 0.00000 0.00989 0.00955 0.01737 D85 3.13501 0.00043 0.00000 0.03461 0.03396 -3.11422 D86 1.97003 0.00036 0.00000 -0.03493 -0.03577 1.93426 D87 -1.17334 0.00021 0.00000 -0.04724 -0.04779 -1.22113 D88 2.39700 0.00001 0.00000 -0.05488 -0.05561 2.34139 D89 -0.74636 -0.00014 0.00000 -0.06719 -0.06763 -0.81399 D90 0.00288 -0.00005 0.00000 -0.02301 -0.02262 -0.01974 D91 -3.14049 -0.00020 0.00000 -0.03532 -0.03464 3.10806 D92 -2.63590 -0.00011 0.00000 -0.05710 -0.05784 -2.69374 D93 0.50391 -0.00026 0.00000 -0.06941 -0.06986 0.43405 D94 -0.00599 -0.00018 0.00000 -0.02435 -0.02365 -0.02964 D95 -3.13625 -0.00039 0.00000 -0.04374 -0.04290 3.10403 D96 0.00202 0.00015 0.00000 0.02927 0.02853 0.03054 D97 -3.13817 0.00026 0.00000 0.03899 0.03802 -3.10015 Item Value Threshold Converged? Maximum Force 0.007892 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.245699 0.001800 NO RMS Displacement 0.047646 0.001200 NO Predicted change in Energy=-9.445728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111242 0.704723 -0.772670 2 1 0 2.715510 1.272685 -1.494426 3 6 0 2.132668 -0.691918 -0.774282 4 1 0 2.761918 -1.241410 -1.488802 5 6 0 1.152945 1.345997 0.017447 6 1 0 0.977721 2.429917 -0.075052 7 6 0 1.187998 -1.364429 0.013460 8 1 0 1.033956 -2.450389 -0.092922 9 6 0 0.746489 0.743010 1.317663 10 1 0 -0.268319 1.118246 1.621772 11 1 0 1.469068 1.116331 2.096833 12 6 0 0.761478 -0.777679 1.314067 13 1 0 1.482257 -1.139468 2.100085 14 1 0 -0.248584 -1.175374 1.605510 15 6 0 -0.469106 0.695550 -1.245346 16 1 0 -0.089352 1.325363 -2.052875 17 6 0 -0.483014 -0.708166 -1.228320 18 1 0 -0.122397 -1.360534 -2.023007 19 8 0 -2.265254 0.028528 0.133092 20 6 0 -1.604066 1.153970 -0.396737 21 6 0 -1.626470 -1.122433 -0.371732 22 8 0 -2.061618 2.242574 -0.088522 23 8 0 -2.110253 -2.193026 -0.041322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099387 0.000000 3 C 1.396807 2.172091 0.000000 4 H 2.173398 2.514530 1.099289 0.000000 5 C 1.397802 2.175487 2.395786 3.398861 0.000000 6 H 2.178953 2.524623 3.401277 4.319802 1.101882 7 C 2.398285 3.400203 1.401859 2.179254 2.710655 8 H 3.402548 4.318926 2.182576 2.529024 3.799853 9 C 2.496700 3.473535 2.890804 3.984486 1.489752 10 H 3.400980 4.317149 3.844803 4.942265 2.155393 11 H 2.969151 3.804629 3.457373 4.481872 2.115780 12 C 2.893760 3.988717 2.499743 3.474605 2.518822 13 H 3.471223 4.501100 2.980825 3.811566 3.259350 14 H 3.841781 4.938466 3.401102 4.317666 3.292952 15 C 2.623300 3.246060 2.986001 3.774997 2.156102 16 H 2.620445 2.860401 3.262147 3.877659 2.414532 17 C 2.988986 3.771623 2.654846 3.298754 2.906524 18 H 3.289038 3.907295 2.663021 2.935785 3.621499 19 O 4.520107 5.385606 4.547977 5.432839 3.665131 20 C 3.761205 4.458448 4.184857 5.098261 2.794554 21 C 4.179682 5.084272 3.805064 4.529895 3.737613 22 O 4.499534 5.073283 5.164644 6.112727 3.338936 23 O 5.172315 6.116425 4.559927 5.170959 4.814208 6 7 8 9 10 6 H 0.000000 7 C 3.801198 0.000000 8 H 4.880663 1.101978 0.000000 9 C 2.199722 2.517375 3.502883 0.000000 10 H 2.480385 3.297150 4.167883 1.123885 0.000000 11 H 2.585346 3.251709 4.207831 1.126319 1.801167 12 C 3.502154 1.489218 2.202685 1.520767 2.179379 13 H 4.210260 2.119245 2.593987 2.167318 2.896649 14 H 4.162479 2.152703 2.480976 2.180189 2.293762 15 C 2.543801 2.928156 3.672085 2.837065 2.905056 16 H 2.504090 3.624409 4.399948 3.521121 3.684828 17 C 3.648470 2.182883 2.574037 3.177990 3.391887 18 H 4.401398 2.421641 2.500033 4.042269 4.410222 19 O 4.040653 3.725532 4.132904 3.314256 2.718713 20 C 2.897783 3.782356 4.476926 2.938224 2.420717 21 C 4.414637 2.850994 2.986481 3.459027 3.292305 22 O 3.045137 4.856014 5.621966 3.480160 2.721239 23 O 5.559525 3.401181 3.155147 4.316031 4.138009 11 12 13 14 15 11 H 0.000000 12 C 2.168105 0.000000 13 H 2.255840 1.126161 0.000000 14 H 2.905794 1.123978 1.800473 0.000000 15 C 3.886352 3.199271 4.285676 3.417070 0.000000 16 H 4.437617 4.059925 5.078625 4.434278 1.092237 17 C 4.265683 2.831487 3.889291 2.881636 1.403889 18 H 5.063665 3.501002 4.429861 3.635429 2.225409 19 O 4.357150 3.347504 4.390572 2.772067 2.360330 20 C 3.957709 3.500559 4.584689 3.357405 1.489436 21 C 4.548432 2.943309 3.971694 2.410572 2.325458 22 O 4.302319 4.365668 5.365376 4.223648 2.503521 23 O 5.323072 3.476655 4.312973 2.685793 3.533682 16 17 18 19 20 16 H 0.000000 17 C 2.229373 0.000000 18 H 2.686266 1.089567 0.000000 19 O 3.345861 2.360623 3.342169 0.000000 20 C 2.250896 2.327196 3.341082 1.408726 0.000000 21 C 3.343752 1.487566 2.246250 1.409824 2.276650 22 O 2.930835 3.535250 4.526058 2.234408 1.220413 23 O 4.528736 2.502335 2.927745 2.233774 3.403664 21 22 23 21 C 0.000000 22 O 3.404825 0.000000 23 O 1.220404 4.436117 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 -2.289045 -0.744532 -0.651088 2 1 0 -2.877533 -1.332741 -1.369659 3 6 0 -2.330800 0.651440 -0.675331 4 1 0 -2.960620 1.180170 -1.404856 5 6 0 -1.329667 -1.358973 0.158794 6 1 0 -1.137729 -2.441528 0.085467 7 6 0 -1.404164 1.350236 0.110951 8 1 0 -1.264877 2.436518 -0.011298 9 6 0 -0.945409 -0.729464 1.453176 10 1 0 0.071584 -1.084825 1.773433 11 1 0 -1.670433 -1.100951 2.230950 12 6 0 -0.982515 0.790590 1.425021 13 1 0 -1.716519 1.154175 2.197861 14 1 0 0.018601 1.207707 1.720161 15 6 0 0.295612 -0.704865 -1.097942 16 1 0 -0.066616 -1.352965 -1.899027 17 6 0 0.288891 0.698997 -1.103310 18 1 0 -0.073016 1.333262 -1.911944 19 8 0 2.067606 0.010382 0.287561 20 6 0 1.428360 -1.132962 -0.230741 21 6 0 1.417337 1.143634 -0.242055 22 8 0 1.898536 -2.209667 0.099481 23 8 0 1.882053 2.226357 0.075965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208685 0.8809712 0.6758760 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6481450905 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501873092663E-01 A.U. after 15 cycles Convg = 0.5203D-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 -0.001965797 -0.000269011 0.001844362 2 1 0.000175634 -0.000027257 0.000264701 3 6 -0.005901568 -0.003032014 0.004615041 4 1 -0.000429423 0.000119246 0.000040354 5 6 0.002004794 -0.000983883 -0.001113914 6 1 0.000590593 0.000420313 -0.000766226 7 6 0.004457095 0.004385455 -0.004172454 8 1 0.000598611 0.000310555 -0.000760959 9 6 0.000491841 0.000363061 0.000187793 10 1 -0.000073278 -0.000012254 -0.000112043 11 1 -0.000140819 0.000112996 0.000198443 12 6 0.000202796 -0.000482431 -0.000306362 13 1 0.000058016 -0.000300256 -0.000045106 14 1 -0.000059538 0.000063381 0.000189416 15 6 0.000193548 0.006597113 0.001358114 16 1 -0.000529330 0.000368388 -0.000685787 17 6 0.000622962 -0.005530797 0.000960130 18 1 0.000608656 -0.001649056 -0.001442166 19 8 -0.000167288 0.000017866 -0.000252941 20 6 -0.000489697 0.000827083 -0.000775741 21 6 -0.000468618 -0.001219193 -0.000152726 22 8 0.000120077 0.000229407 0.000398192 23 8 0.000100733 -0.000308713 0.000529878 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597113 RMS 0.001810463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007545715 RMS 0.000829961 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 14 17 18 19 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 --- -0.05694 0.00083 0.00145 0.00248 0.00580 Eigenvalues --- 0.00800 0.00968 0.01034 0.01316 0.01507 Eigenvalues --- 0.01600 0.01749 0.02083 0.02253 0.02515 Eigenvalues --- 0.02605 0.02790 0.03141 0.03284 0.03340 Eigenvalues --- 0.03512 0.03844 0.05052 0.05118 0.05196 Eigenvalues --- 0.06078 0.06371 0.06401 0.06711 0.07296 Eigenvalues --- 0.07514 0.10030 0.10095 0.10171 0.10639 Eigenvalues --- 0.11700 0.14534 0.15900 0.16765 0.22961 Eigenvalues --- 0.24093 0.25394 0.25869 0.26331 0.29033 Eigenvalues --- 0.29896 0.30800 0.32200 0.32291 0.33678 Eigenvalues --- 0.33771 0.36105 0.36558 0.36743 0.37249 Eigenvalues --- 0.39121 0.41130 0.42764 0.48233 0.58078 Eigenvalues --- 0.69681 1.18797 1.19589 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.43168 -0.42792 -0.23833 -0.23044 -0.20265 R14 D73 D83 D76 D82 1 -0.18528 0.14085 -0.14008 -0.13912 -0.13733 RFO step: Lambda0=3.728898048D-08 Lambda=-5.13338024D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01757341 RMS(Int)= 0.00021847 Iteration 2 RMS(Cart)= 0.00019185 RMS(Int)= 0.00010386 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07754 -0.00009 0.00000 0.00019 0.00019 2.07773 R2 2.63958 0.00045 0.00000 0.00004 -0.00006 2.63953 R3 2.64146 -0.00259 0.00000 -0.00885 -0.00889 2.63258 R4 2.07735 -0.00033 0.00000 0.00045 0.00045 2.07780 R5 2.64913 -0.00755 0.00000 -0.02369 -0.02375 2.62538 R6 2.08225 0.00068 0.00000 0.00057 0.00074 2.08299 R7 2.81522 0.00000 0.00000 0.00284 0.00285 2.81807 R8 4.07444 -0.00025 0.00000 0.01506 0.01481 4.08925 R9 4.56280 0.00065 0.00000 -0.00987 -0.00993 4.55288 R10 4.80709 -0.00021 0.00000 0.00047 0.00049 4.80758 R11 2.08244 0.00015 0.00000 0.00040 0.00051 2.08294 R12 2.81421 -0.00003 0.00000 0.00201 0.00209 2.81631 R13 4.12505 -0.00059 0.00000 -0.02032 -0.02033 4.10472 R14 4.57624 0.00047 0.00000 -0.01308 -0.01301 4.56323 R15 4.86422 -0.00075 0.00000 -0.04061 -0.04066 4.82356 R16 2.12384 0.00003 0.00000 -0.00027 -0.00027 2.12356 R17 2.12843 0.00008 0.00000 -0.00042 -0.00042 2.12801 R18 2.87383 0.00059 0.00000 0.00417 0.00428 2.87812 R19 2.12814 0.00010 0.00000 0.00044 0.00044 2.12858 R20 2.12401 0.00008 0.00000 -0.00063 -0.00063 2.12338 R21 2.06403 -0.00007 0.00000 0.00192 0.00213 2.06616 R22 2.65296 0.00500 0.00000 0.01442 0.01443 2.66739 R23 2.81463 -0.00005 0.00000 -0.00228 -0.00228 2.81235 R24 2.05898 0.00148 0.00000 0.00646 0.00651 2.06549 R25 2.81109 0.00043 0.00000 0.00028 0.00030 2.81139 R26 2.66211 0.00127 0.00000 0.00127 0.00125 2.66335 R27 2.66418 0.00125 0.00000 0.00017 0.00016 2.66434 R28 2.30625 0.00026 0.00000 0.00025 0.00025 2.30650 R29 2.30623 0.00037 0.00000 0.00021 0.00021 2.30643 A1 2.10292 -0.00017 0.00000 -0.00231 -0.00233 2.10060 A2 2.10703 -0.00019 0.00000 0.00087 0.00088 2.10792 A3 2.05996 0.00041 0.00000 0.00129 0.00128 2.06124 A4 2.10521 -0.00064 0.00000 -0.00454 -0.00453 2.10067 A5 2.05860 0.00156 0.00000 0.00206 0.00202 2.06062 A6 2.10735 -0.00086 0.00000 0.00203 0.00205 2.10940 A7 2.10932 0.00048 0.00000 -0.00687 -0.00701 2.10231 A8 2.08828 -0.00127 0.00000 0.00107 0.00116 2.08944 A9 1.61711 -0.00032 0.00000 0.00781 0.00775 1.62487 A10 1.43451 0.00035 0.00000 0.02053 0.02065 1.45517 A11 2.01312 0.00074 0.00000 0.01089 0.01089 2.02401 A12 1.42489 -0.00052 0.00000 -0.02282 -0.02273 1.40216 A13 1.75566 0.00066 0.00000 -0.01386 -0.01392 1.74173 A14 2.21996 0.00056 0.00000 -0.01486 -0.01523 2.20473 A15 2.10913 -0.00019 0.00000 -0.00720 -0.00727 2.10186 A16 2.08834 -0.00050 0.00000 -0.00148 -0.00147 2.08687 A17 1.62278 0.00007 0.00000 0.00113 0.00107 1.62385 A18 1.46190 0.00017 0.00000 -0.00915 -0.00920 1.45270 A19 2.01811 0.00055 0.00000 0.00738 0.00744 2.02555 A20 1.41493 -0.00060 0.00000 -0.00934 -0.00934 1.40558 A21 1.73060 0.00045 0.00000 0.01477 0.01477 1.74537 A22 2.18808 0.00075 0.00000 0.01969 0.01961 2.20769 A23 1.92557 0.00000 0.00000 0.00096 0.00100 1.92657 A24 1.86981 0.00018 0.00000 0.00474 0.00479 1.87460 A25 1.98229 -0.00029 0.00000 -0.00365 -0.00381 1.97848 A26 1.85608 -0.00008 0.00000 -0.00266 -0.00269 1.85339 A27 1.92133 0.00042 0.00000 -0.00073 -0.00076 1.92057 A28 1.90366 -0.00024 0.00000 0.00155 0.00168 1.90534 A29 1.98108 0.00019 0.00000 -0.00153 -0.00163 1.97945 A30 1.87515 -0.00024 0.00000 -0.00532 -0.00531 1.86985 A31 1.92242 0.00008 0.00000 0.00440 0.00444 1.92687 A32 1.90276 -0.00019 0.00000 0.00006 0.00013 1.90289 A33 1.92233 0.00015 0.00000 0.00035 0.00031 1.92265 A34 1.85513 -0.00001 0.00000 0.00209 0.00208 1.85721 A35 1.87758 -0.00067 0.00000 -0.00420 -0.00441 1.87317 A36 1.71805 0.00029 0.00000 0.01816 0.01820 1.73624 A37 1.31733 -0.00002 0.00000 -0.02701 -0.02693 1.29040 A38 2.32098 -0.00046 0.00000 -0.00252 -0.00320 2.31778 A39 1.53223 0.00061 0.00000 0.03067 0.03083 1.56305 A40 2.20058 0.00005 0.00000 0.00444 0.00459 2.20516 A41 2.10447 -0.00007 0.00000 -0.00277 -0.00288 2.10159 A42 1.86846 -0.00005 0.00000 -0.00094 -0.00094 1.86752 A43 1.87540 -0.00047 0.00000 -0.00009 -0.00039 1.87502 A44 1.74886 0.00021 0.00000 -0.01564 -0.01549 1.73338 A45 2.31349 -0.00035 0.00000 0.00484 0.00447 2.31796 A46 1.28847 -0.00013 0.00000 0.00277 0.00279 1.29127 A47 1.58132 0.00048 0.00000 -0.02075 -0.02066 1.56065 A48 2.19758 0.00014 0.00000 0.00648 0.00664 2.20422 A49 1.86821 -0.00018 0.00000 -0.00188 -0.00190 1.86631 A50 2.10326 0.00009 0.00000 0.00216 0.00196 2.10523 A51 1.88061 0.00157 0.00000 0.00325 0.00324 1.88385 A52 1.90292 -0.00060 0.00000 -0.00023 -0.00023 1.90269 A53 2.35198 0.00034 0.00000 0.00144 0.00144 2.35342 A54 2.02826 0.00027 0.00000 -0.00121 -0.00121 2.02704 A55 1.90405 -0.00073 0.00000 -0.00045 -0.00044 1.90362 A56 2.35310 0.00044 0.00000 0.00044 0.00043 2.35353 A57 2.02596 0.00029 0.00000 0.00000 -0.00001 2.02596 D1 0.01215 -0.00006 0.00000 -0.00143 -0.00141 0.01074 D2 -2.96463 -0.00041 0.00000 0.00139 0.00148 -2.96316 D3 2.98069 0.00021 0.00000 -0.00234 -0.00239 2.97830 D4 0.00391 -0.00014 0.00000 0.00048 0.00050 0.00440 D5 0.01099 0.00026 0.00000 0.01255 0.01254 0.02353 D6 -2.71234 0.00024 0.00000 -0.00402 -0.00407 -2.71642 D7 1.75963 -0.00010 0.00000 0.00727 0.00731 1.76694 D8 1.32614 -0.00028 0.00000 0.00057 0.00071 1.32685 D9 -2.95713 -0.00001 0.00000 0.01380 0.01386 -2.94326 D10 0.60273 -0.00003 0.00000 -0.00278 -0.00276 0.59997 D11 -1.20849 -0.00037 0.00000 0.00852 0.00863 -1.19986 D12 -1.64198 -0.00055 0.00000 0.00181 0.00203 -1.63995 D13 2.93967 0.00040 0.00000 -0.00666 -0.00675 2.93293 D14 -0.60542 0.00010 0.00000 -0.00868 -0.00872 -0.61414 D15 1.17999 0.00059 0.00000 0.00892 0.00885 1.18884 D16 1.61864 0.00096 0.00000 0.00849 0.00833 1.62697 D17 -0.03690 0.00003 0.00000 -0.00319 -0.00320 -0.04009 D18 2.70119 -0.00027 0.00000 -0.00521 -0.00517 2.69603 D19 -1.79657 0.00022 0.00000 0.01239 0.01240 -1.78417 D20 -1.35793 0.00059 0.00000 0.01196 0.01188 -1.34605 D21 -2.75018 0.00029 0.00000 0.01851 0.01861 -2.73158 D22 1.51965 0.00028 0.00000 0.01853 0.01861 1.53826 D23 -0.58353 0.00063 0.00000 0.01557 0.01556 -0.56797 D24 0.78750 0.00030 0.00000 0.00679 0.00674 0.79424 D25 -1.22584 0.00029 0.00000 0.00681 0.00674 -1.21911 D26 2.95416 0.00064 0.00000 0.00385 0.00369 2.95785 D27 -1.01805 -0.00005 0.00000 0.01965 0.01965 -0.99840 D28 -3.03139 -0.00006 0.00000 0.01967 0.01965 -3.01174 D29 1.14861 0.00029 0.00000 0.01671 0.01660 1.16521 D30 -0.94142 0.00006 0.00000 0.03828 0.03820 -0.90322 D31 -2.95477 0.00005 0.00000 0.03831 0.03820 -2.91657 D32 1.22524 0.00040 0.00000 0.03535 0.03515 1.26039 D33 1.06780 -0.00136 0.00000 -0.03491 -0.03481 1.03300 D34 3.00472 -0.00149 0.00000 -0.02991 -0.02986 2.97486 D35 -1.04106 -0.00008 0.00000 -0.03564 -0.03554 -1.07661 D36 0.89586 -0.00020 0.00000 -0.03064 -0.03060 0.86525 D37 0.57430 -0.00022 0.00000 0.01847 0.01852 0.59282 D38 -1.53069 0.00007 0.00000 0.02303 0.02300 -1.50769 D39 2.73894 0.00017 0.00000 0.02120 0.02117 2.76011 D40 -2.95050 -0.00065 0.00000 0.01341 0.01343 -2.93706 D41 1.22770 -0.00036 0.00000 0.01796 0.01791 1.24561 D42 -0.78586 -0.00026 0.00000 0.01614 0.01609 -0.76977 D43 -1.14942 -0.00045 0.00000 0.00864 0.00874 -1.14068 D44 3.02878 -0.00016 0.00000 0.01320 0.01322 3.04200 D45 1.01523 -0.00006 0.00000 0.01137 0.01139 1.02662 D46 -1.24995 -0.00061 0.00000 0.01784 0.01805 -1.23190 D47 2.92825 -0.00032 0.00000 0.02239 0.02253 2.95078 D48 0.91469 -0.00022 0.00000 0.02057 0.02070 0.93540 D49 -1.00745 0.00039 0.00000 -0.02900 -0.02903 -1.03649 D50 -2.95587 0.00065 0.00000 -0.02050 -0.02057 -2.97644 D51 1.09875 -0.00004 0.00000 -0.02796 -0.02791 1.07084 D52 -0.84966 0.00022 0.00000 -0.01947 -0.01945 -0.86911 D53 0.00635 0.00011 0.00000 -0.01981 -0.01978 -0.01343 D54 2.09570 -0.00020 0.00000 -0.02749 -0.02744 2.06825 D55 -2.15834 -0.00024 0.00000 -0.02474 -0.02467 -2.18301 D56 2.17531 0.00023 0.00000 -0.02181 -0.02186 2.15345 D57 -2.01853 -0.00009 0.00000 -0.02950 -0.02952 -2.04805 D58 0.01062 -0.00012 0.00000 -0.02675 -0.02675 -0.01613 D59 -2.07763 0.00024 0.00000 -0.02454 -0.02456 -2.10219 D60 0.01172 -0.00008 0.00000 -0.03223 -0.03222 -0.02051 D61 2.04087 -0.00012 0.00000 -0.02947 -0.02946 2.01141 D62 -0.03229 -0.00006 0.00000 0.03350 0.03338 0.00109 D63 -0.03831 -0.00040 0.00000 0.04494 0.04500 0.00668 D64 -1.80833 0.00000 0.00000 0.02890 0.02890 -1.77942 D65 1.83332 -0.00009 0.00000 0.01503 0.01500 1.84832 D66 -0.06056 0.00051 0.00000 0.05790 0.05780 -0.00275 D67 -0.06657 0.00017 0.00000 0.06934 0.06941 0.00284 D68 -1.83659 0.00057 0.00000 0.05330 0.05332 -1.78327 D69 1.80506 0.00047 0.00000 0.03943 0.03941 1.84447 D70 1.76813 0.00007 0.00000 0.01477 0.01466 1.78279 D71 1.76211 -0.00027 0.00000 0.02621 0.02628 1.78838 D72 -0.00791 0.00013 0.00000 0.01017 0.01018 0.00228 D73 -2.64945 0.00003 0.00000 -0.00370 -0.00372 -2.65317 D74 -1.86421 -0.00010 0.00000 0.01518 0.01510 -1.84911 D75 -1.87023 -0.00044 0.00000 0.02661 0.02672 -1.84351 D76 2.64294 -0.00003 0.00000 0.01058 0.01062 2.65357 D77 0.00140 -0.00013 0.00000 -0.00329 -0.00328 -0.00188 D78 -1.92688 0.00059 0.00000 0.00482 0.00492 -1.92196 D79 1.22472 0.00034 0.00000 0.00443 0.00450 1.22921 D80 -2.33138 0.00023 0.00000 -0.00205 -0.00191 -2.33329 D81 0.82022 -0.00002 0.00000 -0.00244 -0.00233 0.81788 D82 2.70070 -0.00015 0.00000 0.00983 0.00987 2.71058 D83 -0.43088 -0.00040 0.00000 0.00944 0.00945 -0.42143 D84 0.01737 -0.00004 0.00000 0.00705 0.00698 0.02435 D85 -3.11422 -0.00028 0.00000 0.00666 0.00656 -3.10766 D86 1.93426 -0.00022 0.00000 -0.00848 -0.00860 1.92566 D87 -1.22113 -0.00014 0.00000 -0.00974 -0.00983 -1.23095 D88 2.34139 0.00003 0.00000 -0.00606 -0.00610 2.33529 D89 -0.81399 0.00011 0.00000 -0.00731 -0.00733 -0.82132 D90 -0.01974 0.00026 0.00000 -0.00148 -0.00144 -0.02117 D91 3.10806 0.00034 0.00000 -0.00274 -0.00266 3.10540 D92 -2.69374 0.00015 0.00000 -0.01603 -0.01609 -2.70984 D93 0.43405 0.00023 0.00000 -0.01728 -0.01732 0.41673 D94 -0.02964 0.00017 0.00000 -0.00803 -0.00795 -0.03760 D95 3.10403 0.00036 0.00000 -0.00770 -0.00760 3.09643 D96 0.03054 -0.00025 0.00000 0.00598 0.00590 0.03644 D97 -3.10015 -0.00032 0.00000 0.00696 0.00686 -3.09329 Item Value Threshold Converged? Maximum Force 0.007546 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.061452 0.001800 NO RMS Displacement 0.017563 0.001200 NO Predicted change in Energy=-2.695802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118500 0.691319 -0.769080 2 1 0 2.733111 1.245795 -1.492741 3 6 0 2.119569 -0.705454 -0.765924 4 1 0 2.742744 -1.262324 -1.480420 5 6 0 1.171376 1.348533 0.013067 6 1 0 1.009539 2.433071 -0.099144 7 6 0 1.172291 -1.358045 0.013130 8 1 0 1.005611 -2.441552 -0.101666 9 6 0 0.747987 0.756386 1.314587 10 1 0 -0.269692 1.134862 1.604204 11 1 0 1.458869 1.132339 2.102874 12 6 0 0.758589 -0.766609 1.317019 13 1 0 1.491440 -1.127513 2.092546 14 1 0 -0.248047 -1.160384 1.623948 15 6 0 -0.475947 0.708606 -1.235715 16 1 0 -0.102182 1.357882 -2.032071 17 6 0 -0.477506 -0.702914 -1.238703 18 1 0 -0.103217 -1.348599 -2.037246 19 8 0 -2.259315 0.003208 0.139077 20 6 0 -1.614391 1.143196 -0.381370 21 6 0 -1.615334 -1.136740 -0.384033 22 8 0 -2.087073 2.221839 -0.060691 23 8 0 -2.092111 -2.214835 -0.067734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099489 0.000000 3 C 1.396777 2.170730 0.000000 4 H 2.170808 2.508167 1.099525 0.000000 5 C 1.393100 2.171873 2.392647 3.393564 0.000000 6 H 2.170785 2.514446 3.395159 4.309044 1.102273 7 C 2.388944 3.388774 1.389293 2.169372 2.706578 8 H 3.390995 4.303007 2.167066 2.511807 3.795442 9 C 2.494836 3.472943 2.889073 3.983253 1.491258 10 H 3.395978 4.315113 3.835732 4.933171 2.157325 11 H 2.979552 3.816413 3.470448 4.496970 2.120538 12 C 2.885606 3.980359 2.488907 3.465295 2.518831 13 H 3.448225 4.475335 2.956946 3.788142 3.249227 14 H 3.841345 4.938700 3.394710 4.311882 3.302176 15 C 2.636134 3.263846 2.992820 3.782118 2.163940 16 H 2.640243 2.888309 3.285827 3.906841 2.409279 17 C 2.983904 3.764315 2.639759 3.277404 2.914477 18 H 3.271932 3.882284 2.640203 2.901206 3.619792 19 O 4.523661 5.397330 4.527235 5.407858 3.687196 20 C 3.780078 4.488479 4.184238 5.096966 2.821035 21 C 4.175114 5.080815 3.779067 4.495629 3.755000 22 O 4.531131 5.122265 5.173223 6.122267 3.374254 23 O 5.163997 6.106503 4.528129 5.126284 4.832646 6 7 8 9 10 6 H 0.000000 7 C 3.796268 0.000000 8 H 4.874625 1.102247 0.000000 9 C 2.208692 2.518857 3.506985 0.000000 10 H 2.494630 3.290200 4.162586 1.123740 0.000000 11 H 2.596668 3.263612 4.223521 1.126095 1.799056 12 C 3.508055 1.490327 2.208873 1.523034 2.180694 13 H 4.208740 2.116358 2.603323 2.169566 2.908333 14 H 4.178934 2.156656 2.488130 2.182154 2.295433 15 C 2.544060 2.923585 3.661226 2.829193 2.879127 16 H 2.475512 3.630893 4.403336 3.504954 3.646956 17 C 3.652985 2.172122 2.552519 3.186013 3.391567 18 H 4.392664 2.414757 2.484053 4.048493 4.410833 19 O 4.079999 3.693886 4.085896 3.315564 2.717689 20 C 2.937420 3.765293 4.448939 2.933721 2.398080 21 C 4.440120 2.824459 2.941363 3.471962 3.305149 22 O 3.104046 4.841949 5.595854 3.475127 2.693746 23 O 5.587866 3.375937 3.106193 4.336487 4.163779 11 12 13 14 15 11 H 0.000000 12 C 2.171166 0.000000 13 H 2.260110 1.126394 0.000000 14 H 2.898191 1.123646 1.801799 0.000000 15 C 3.881911 3.196372 4.280101 3.423848 0.000000 16 H 4.425552 4.058423 5.072404 4.441781 1.093363 17 C 4.275961 2.839667 3.892847 2.908042 1.411524 18 H 5.073043 3.511769 4.432493 3.668889 2.239079 19 O 4.353886 3.329851 4.377526 2.757533 2.359670 20 C 3.951773 3.487537 4.574119 3.345845 1.488230 21 C 4.558963 2.943822 3.973106 2.429408 2.329993 22 O 4.294383 4.350483 5.353536 4.202316 2.503254 23 O 5.340840 3.484450 4.323300 2.715554 3.538739 16 17 18 19 20 16 H 0.000000 17 C 2.239906 0.000000 18 H 2.706487 1.093011 0.000000 19 O 3.346975 2.360451 3.348511 0.000000 20 C 2.248928 2.331448 3.351808 1.409385 0.000000 21 C 3.350939 1.487722 2.250443 1.409906 2.279938 22 O 2.927891 3.540140 4.537673 2.234255 1.220546 23 O 4.536821 2.502803 2.930024 2.233930 3.406311 21 22 23 21 C 0.000000 22 O 3.406925 0.000000 23 O 1.220513 4.436682 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 -2.301818 -0.709913 -0.660321 2 1 0 -2.904760 -1.268937 -1.390272 3 6 0 -2.313709 0.686809 -0.656935 4 1 0 -2.933893 1.239029 -1.377616 5 6 0 -1.357623 -1.359989 0.131275 6 1 0 -1.186283 -2.443217 0.020523 7 6 0 -1.379447 1.346501 0.131796 8 1 0 -1.219987 2.431292 0.018883 9 6 0 -0.952036 -0.764916 1.437123 10 1 0 0.065548 -1.135594 1.736977 11 1 0 -1.667947 -1.146546 2.218097 12 6 0 -0.974427 0.757951 1.439710 13 1 0 -1.717868 1.112990 2.207829 14 1 0 0.025974 1.159411 1.756898 15 6 0 0.297282 -0.707046 -1.100631 16 1 0 -0.063364 -1.358989 -1.900847 17 6 0 0.287967 0.704445 -1.103360 18 1 0 -0.083185 1.347421 -1.905545 19 8 0 2.061119 0.011760 0.292293 20 6 0 1.430330 -1.133045 -0.234862 21 6 0 1.413687 1.146831 -0.237122 22 8 0 1.908056 -2.208085 0.090406 23 8 0 1.878891 2.228497 0.084180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208733 0.8817286 0.6759830 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7048027583 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502865842399E-01 A.U. after 14 cycles Convg = 0.7718D-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 0.000890481 0.000525194 -0.000725424 2 1 0.000228996 0.000054972 0.000130945 3 6 0.003386298 0.001870948 -0.003294051 4 1 -0.000074760 0.000022647 -0.000365715 5 6 -0.000784442 0.000954237 0.002002992 6 1 0.000302528 0.000163617 0.000527409 7 6 -0.002992275 -0.003183405 0.003713435 8 1 0.000081456 -0.000272279 0.000631323 9 6 0.000476976 -0.000233288 -0.000679925 10 1 -0.000007210 0.000067831 -0.000041941 11 1 0.000091239 -0.000063675 -0.000167976 12 6 0.000186902 0.000384794 -0.000135490 13 1 -0.000264336 -0.000117909 0.000075438 14 1 -0.000076227 0.000164154 -0.000208911 15 6 0.000412070 -0.001962970 -0.000657320 16 1 -0.000738589 -0.000853525 -0.000231703 17 6 0.000153461 0.002308037 0.000050813 18 1 -0.000692185 0.000609957 -0.000081240 19 8 -0.000610102 -0.000076074 -0.000353423 20 6 -0.000163009 -0.000318333 -0.000342904 21 6 -0.000444518 0.000054366 -0.000581035 22 8 0.000259320 -0.000067613 0.000245569 23 8 0.000377928 -0.000031683 0.000489134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003713435 RMS 0.001089281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004921014 RMS 0.000459253 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 14 17 18 19 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 --- -0.05723 -0.00049 0.00072 0.00509 0.00650 Eigenvalues --- 0.00789 0.00999 0.01124 0.01311 0.01492 Eigenvalues --- 0.01599 0.01752 0.02090 0.02257 0.02511 Eigenvalues --- 0.02608 0.02752 0.03110 0.03286 0.03335 Eigenvalues --- 0.03506 0.03830 0.05038 0.05118 0.05173 Eigenvalues --- 0.06051 0.06369 0.06404 0.06711 0.07308 Eigenvalues --- 0.07531 0.10040 0.10095 0.10173 0.10649 Eigenvalues --- 0.11706 0.14537 0.15906 0.16769 0.23017 Eigenvalues --- 0.24078 0.25385 0.25900 0.26322 0.29246 Eigenvalues --- 0.29943 0.30798 0.32200 0.32291 0.33765 Eigenvalues --- 0.33956 0.36139 0.36568 0.36741 0.37257 Eigenvalues --- 0.39297 0.41126 0.43198 0.48392 0.58187 Eigenvalues --- 0.69709 1.18797 1.19590 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.43168 -0.42787 -0.23592 -0.22664 -0.20407 R14 D83 D73 D76 D82 1 -0.18380 -0.14222 0.14215 -0.14182 -0.13909 RFO step: Lambda0=1.582032184D-06 Lambda=-5.22052383D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04824442 RMS(Int)= 0.00178460 Iteration 2 RMS(Cart)= 0.00161368 RMS(Int)= 0.00080095 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00080094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00007 0.00000 -0.00021 -0.00021 2.07753 R2 2.63953 0.00009 0.00000 -0.00053 -0.00142 2.63810 R3 2.63258 0.00119 0.00000 -0.00644 -0.00664 2.62594 R4 2.07780 0.00018 0.00000 0.00078 0.00078 2.07859 R5 2.62538 0.00492 0.00000 -0.01638 -0.01703 2.60835 R6 2.08299 -0.00032 0.00000 -0.00062 0.00011 2.08311 R7 2.81807 -0.00064 0.00000 0.00389 0.00461 2.82268 R8 4.08925 0.00070 0.00000 0.02162 0.02089 4.11015 R9 4.55288 0.00021 0.00000 0.08329 0.08344 4.63632 R10 4.80758 0.00068 0.00000 0.04295 0.04316 4.85074 R11 2.08294 -0.00015 0.00000 0.00121 0.00239 2.08533 R12 2.81631 -0.00029 0.00000 0.00302 0.00311 2.81942 R13 4.10472 0.00047 0.00000 0.00098 0.00000 4.10472 R14 4.56323 0.00013 0.00000 0.02968 0.02972 4.59295 R15 4.82356 0.00050 0.00000 0.04579 0.04518 4.86874 R16 2.12356 0.00002 0.00000 -0.00090 -0.00090 2.12266 R17 2.12801 -0.00008 0.00000 0.00096 0.00096 2.12897 R18 2.87812 -0.00009 0.00000 -0.00105 -0.00004 2.87808 R19 2.12858 -0.00008 0.00000 -0.00112 -0.00112 2.12745 R20 2.12338 -0.00005 0.00000 0.00085 0.00085 2.12423 R21 2.06616 -0.00038 0.00000 0.00255 0.00319 2.06935 R22 2.66739 -0.00136 0.00000 0.00422 0.00430 2.67170 R23 2.81235 0.00010 0.00000 -0.00169 -0.00165 2.81070 R24 2.06549 -0.00045 0.00000 0.00075 0.00191 2.06740 R25 2.81139 0.00015 0.00000 0.00216 0.00224 2.81363 R26 2.66335 -0.00017 0.00000 -0.00078 -0.00096 2.66239 R27 2.66434 -0.00035 0.00000 -0.00085 -0.00101 2.66333 R28 2.30650 -0.00010 0.00000 0.00028 0.00028 2.30678 R29 2.30643 0.00001 0.00000 0.00006 0.00006 2.30649 A1 2.10060 0.00005 0.00000 0.00247 0.00243 2.10303 A2 2.10792 0.00009 0.00000 0.00295 0.00298 2.11090 A3 2.06124 -0.00015 0.00000 -0.00221 -0.00245 2.05879 A4 2.10067 0.00031 0.00000 -0.00401 -0.00380 2.09688 A5 2.06062 -0.00084 0.00000 0.01018 0.00950 2.07012 A6 2.10940 0.00052 0.00000 -0.00354 -0.00327 2.10613 A7 2.10231 -0.00039 0.00000 0.00939 0.00910 2.11141 A8 2.08944 0.00058 0.00000 -0.00761 -0.00730 2.08214 A9 1.62487 0.00017 0.00000 -0.03157 -0.03174 1.59313 A10 1.45517 -0.00015 0.00000 -0.05498 -0.05432 1.40085 A11 2.02401 -0.00019 0.00000 -0.00358 -0.00349 2.02052 A12 1.40216 0.00036 0.00000 0.04474 0.04481 1.44697 A13 1.74173 -0.00033 0.00000 0.02414 0.02367 1.76540 A14 2.20473 -0.00042 0.00000 0.02330 0.02103 2.22576 A15 2.10186 0.00022 0.00000 -0.01036 -0.01141 2.09045 A16 2.08687 0.00000 0.00000 0.01795 0.01831 2.10518 A17 1.62385 -0.00017 0.00000 0.01723 0.01769 1.64155 A18 1.45270 -0.00016 0.00000 0.04582 0.04633 1.49903 A19 2.02555 -0.00013 0.00000 -0.00783 -0.00695 2.01861 A20 1.40558 0.00028 0.00000 -0.00117 -0.00045 1.40513 A21 1.74537 -0.00014 0.00000 -0.04246 -0.04311 1.70226 A22 2.20769 -0.00024 0.00000 -0.05277 -0.05483 2.15286 A23 1.92657 -0.00019 0.00000 -0.00045 0.00006 1.92663 A24 1.87460 -0.00023 0.00000 -0.01020 -0.00964 1.86497 A25 1.97848 0.00052 0.00000 0.00532 0.00352 1.98201 A26 1.85339 0.00014 0.00000 0.00681 0.00651 1.85989 A27 1.92057 -0.00034 0.00000 0.00222 0.00236 1.92293 A28 1.90534 0.00008 0.00000 -0.00394 -0.00297 1.90237 A29 1.97945 -0.00009 0.00000 -0.00255 -0.00476 1.97469 A30 1.86985 0.00013 0.00000 0.01132 0.01185 1.88170 A31 1.92687 -0.00005 0.00000 -0.00206 -0.00132 1.92555 A32 1.90289 0.00015 0.00000 0.00721 0.00846 1.91136 A33 1.92265 -0.00010 0.00000 -0.00379 -0.00371 1.91893 A34 1.85721 -0.00002 0.00000 -0.01006 -0.01040 1.84681 A35 1.87317 0.00023 0.00000 0.01355 0.01208 1.88524 A36 1.73624 0.00013 0.00000 -0.04207 -0.04144 1.69481 A37 1.29040 0.00013 0.00000 0.06116 0.06133 1.35173 A38 2.31778 0.00008 0.00000 0.00808 0.00500 2.32278 A39 1.56305 0.00002 0.00000 -0.06434 -0.06346 1.49959 A40 2.20516 0.00002 0.00000 -0.01152 -0.01071 2.19445 A41 2.10159 0.00009 0.00000 0.00136 0.00094 2.10253 A42 1.86752 -0.00020 0.00000 0.00440 0.00416 1.87168 A43 1.87502 0.00020 0.00000 -0.01439 -0.01633 1.85869 A44 1.73338 -0.00007 0.00000 0.06026 0.06153 1.79491 A45 2.31796 0.00011 0.00000 -0.01966 -0.02308 2.29488 A46 1.29127 0.00013 0.00000 -0.00829 -0.00722 1.28405 A47 1.56065 -0.00026 0.00000 0.08350 0.08459 1.64524 A48 2.20422 -0.00004 0.00000 -0.00870 -0.00780 2.19642 A49 1.86631 0.00021 0.00000 -0.00580 -0.00593 1.86038 A50 2.10523 -0.00023 0.00000 -0.01412 -0.01645 2.08878 A51 1.88385 -0.00054 0.00000 0.00118 0.00095 1.88480 A52 1.90269 0.00039 0.00000 -0.00150 -0.00152 1.90116 A53 2.35342 -0.00021 0.00000 0.00171 0.00166 2.35508 A54 2.02704 -0.00018 0.00000 -0.00008 -0.00014 2.02691 A55 1.90362 0.00016 0.00000 0.00287 0.00294 1.90656 A56 2.35353 -0.00009 0.00000 -0.00119 -0.00124 2.35229 A57 2.02596 -0.00007 0.00000 -0.00164 -0.00167 2.02429 D1 0.01074 -0.00008 0.00000 0.00463 0.00464 0.01538 D2 -2.96316 0.00000 0.00000 -0.01261 -0.01222 -2.97538 D3 2.97830 -0.00014 0.00000 0.02548 0.02516 3.00345 D4 0.00440 -0.00006 0.00000 0.00824 0.00830 0.01270 D5 0.02353 -0.00007 0.00000 0.01282 0.01298 0.03651 D6 -2.71642 -0.00005 0.00000 0.01879 0.01859 -2.69782 D7 1.76694 0.00012 0.00000 0.01097 0.01110 1.77804 D8 1.32685 0.00037 0.00000 0.02832 0.02864 1.35549 D9 -2.94326 -0.00001 0.00000 -0.00807 -0.00757 -2.95084 D10 0.59997 0.00001 0.00000 -0.00210 -0.00196 0.59801 D11 -1.19986 0.00018 0.00000 -0.00992 -0.00945 -1.20931 D12 -1.63995 0.00043 0.00000 0.00742 0.00809 -1.63186 D13 2.93293 -0.00001 0.00000 0.03582 0.03518 2.96811 D14 -0.61414 0.00021 0.00000 0.03340 0.03349 -0.58065 D15 1.18884 -0.00005 0.00000 -0.00242 -0.00281 1.18604 D16 1.62697 -0.00018 0.00000 0.00494 0.00407 1.63104 D17 -0.04009 0.00009 0.00000 0.01853 0.01827 -0.02182 D18 2.69603 0.00031 0.00000 0.01611 0.01658 2.71261 D19 -1.78417 0.00005 0.00000 -0.01971 -0.01972 -1.80389 D20 -1.34605 -0.00008 0.00000 -0.01236 -0.01284 -1.35889 D21 -2.73158 -0.00018 0.00000 -0.05907 -0.05870 -2.79028 D22 1.53826 -0.00011 0.00000 -0.06121 -0.06107 1.47719 D23 -0.56797 -0.00038 0.00000 -0.05256 -0.05292 -0.62089 D24 0.79424 -0.00010 0.00000 -0.05631 -0.05626 0.73798 D25 -1.21911 -0.00004 0.00000 -0.05846 -0.05863 -1.27774 D26 2.95785 -0.00030 0.00000 -0.04981 -0.05048 2.90737 D27 -0.99840 -0.00002 0.00000 -0.08380 -0.08396 -1.08235 D28 -3.01174 0.00004 0.00000 -0.08594 -0.08633 -3.09807 D29 1.16521 -0.00022 0.00000 -0.07729 -0.07818 1.08703 D30 -0.90322 -0.00020 0.00000 -0.12843 -0.12873 -1.03195 D31 -2.91657 -0.00014 0.00000 -0.13058 -0.13110 -3.04767 D32 1.26039 -0.00040 0.00000 -0.12193 -0.12295 1.13744 D33 1.03300 0.00085 0.00000 0.07268 0.07393 1.10693 D34 2.97486 0.00074 0.00000 0.06473 0.06535 3.04021 D35 -1.07661 0.00026 0.00000 0.08387 0.08533 -0.99128 D36 0.86525 0.00016 0.00000 0.07591 0.07675 0.94201 D37 0.59282 -0.00009 0.00000 -0.08853 -0.08838 0.50444 D38 -1.50769 -0.00031 0.00000 -0.10370 -0.10419 -1.61188 D39 2.76011 -0.00033 0.00000 -0.09702 -0.09777 2.66234 D40 -2.93706 0.00019 0.00000 -0.09176 -0.09133 -3.02839 D41 1.24561 -0.00003 0.00000 -0.10693 -0.10714 1.13848 D42 -0.76977 -0.00004 0.00000 -0.10025 -0.10072 -0.87049 D43 -1.14068 0.00019 0.00000 -0.08812 -0.08750 -1.22817 D44 3.04200 -0.00003 0.00000 -0.10329 -0.10331 2.93869 D45 1.02662 -0.00005 0.00000 -0.09662 -0.09689 0.92972 D46 -1.23190 0.00033 0.00000 -0.13105 -0.12842 -1.36032 D47 2.95078 0.00011 0.00000 -0.14622 -0.14423 2.80655 D48 0.93540 0.00010 0.00000 -0.13954 -0.13782 0.79758 D49 -1.03649 -0.00011 0.00000 0.07548 0.07511 -0.96138 D50 -2.97644 -0.00037 0.00000 0.06197 0.06208 -2.91435 D51 1.07084 -0.00018 0.00000 0.09095 0.09060 1.16144 D52 -0.86911 -0.00044 0.00000 0.07744 0.07757 -0.79154 D53 -0.01343 -0.00006 0.00000 0.09181 0.09187 0.07845 D54 2.06825 0.00015 0.00000 0.10945 0.10969 2.17795 D55 -2.18301 0.00015 0.00000 0.09935 0.09993 -2.08308 D56 2.15345 -0.00018 0.00000 0.09683 0.09638 2.24984 D57 -2.04805 0.00003 0.00000 0.11447 0.11420 -1.93385 D58 -0.01613 0.00003 0.00000 0.10437 0.10444 0.08831 D59 -2.10219 -0.00016 0.00000 0.10402 0.10385 -1.99833 D60 -0.02051 0.00005 0.00000 0.12166 0.12167 0.10117 D61 2.01141 0.00005 0.00000 0.11156 0.11191 2.12332 D62 0.00109 0.00007 0.00000 -0.08191 -0.08247 -0.08138 D63 0.00668 0.00026 0.00000 -0.12856 -0.12756 -0.12087 D64 -1.77942 -0.00002 0.00000 -0.08636 -0.08620 -1.86562 D65 1.84832 0.00016 0.00000 -0.02242 -0.02251 1.82581 D66 -0.00275 -0.00022 0.00000 -0.12794 -0.12865 -0.13140 D67 0.00284 -0.00004 0.00000 -0.17460 -0.17374 -0.17090 D68 -1.78327 -0.00031 0.00000 -0.13240 -0.13238 -1.91565 D69 1.84447 -0.00013 0.00000 -0.06846 -0.06869 1.77578 D70 1.78279 0.00009 0.00000 -0.03121 -0.03205 1.75074 D71 1.78838 0.00028 0.00000 -0.07787 -0.07714 1.71124 D72 0.00228 0.00001 0.00000 -0.03567 -0.03578 -0.03350 D73 -2.65317 0.00018 0.00000 0.02828 0.02791 -2.62526 D74 -1.84911 -0.00008 0.00000 -0.04195 -0.04246 -1.89157 D75 -1.84351 0.00010 0.00000 -0.08861 -0.08755 -1.93106 D76 2.65357 -0.00017 0.00000 -0.04641 -0.04619 2.60737 D77 -0.00188 0.00000 0.00000 0.01754 0.01750 0.01562 D78 -1.92196 -0.00028 0.00000 -0.03017 -0.02922 -1.95119 D79 1.22921 -0.00026 0.00000 -0.04913 -0.04846 1.18075 D80 -2.33329 -0.00008 0.00000 -0.01343 -0.01252 -2.34581 D81 0.81788 -0.00005 0.00000 -0.03239 -0.03176 0.78612 D82 2.71058 -0.00022 0.00000 -0.04510 -0.04484 2.66574 D83 -0.42143 -0.00020 0.00000 -0.06406 -0.06407 -0.48551 D84 0.02435 -0.00004 0.00000 -0.03071 -0.03108 -0.00673 D85 -3.10766 -0.00002 0.00000 -0.04967 -0.05032 3.12521 D86 1.92566 0.00029 0.00000 0.00729 0.00637 1.93203 D87 -1.23095 0.00037 0.00000 0.01042 0.00977 -1.22118 D88 2.33529 0.00011 0.00000 0.01313 0.01297 2.34826 D89 -0.82132 0.00019 0.00000 0.01626 0.01637 -0.80495 D90 -0.02117 0.00004 0.00000 0.00103 0.00148 -0.01969 D91 3.10540 0.00012 0.00000 0.00416 0.00488 3.11028 D92 -2.70984 0.00014 0.00000 0.05896 0.05781 -2.65203 D93 0.41673 0.00022 0.00000 0.06209 0.06121 0.47794 D94 -0.03760 0.00008 0.00000 0.03131 0.03191 -0.00568 D95 3.09643 0.00006 0.00000 0.04630 0.04709 -3.13966 D96 0.03644 -0.00008 0.00000 -0.02023 -0.02092 0.01553 D97 -3.09329 -0.00014 0.00000 -0.02270 -0.02360 -3.11689 Item Value Threshold Converged? Maximum Force 0.004921 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.205937 0.001800 NO RMS Displacement 0.048508 0.001200 NO Predicted change in Energy=-3.281078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.096729 0.733828 -0.769076 2 1 0 2.700667 1.308844 -1.485491 3 6 0 2.130972 -0.661771 -0.773236 4 1 0 2.775698 -1.196329 -1.486289 5 6 0 1.147691 1.359870 0.029896 6 1 0 0.954536 2.441395 -0.060274 7 6 0 1.216098 -1.347652 -0.000096 8 1 0 1.114588 -2.440804 -0.111684 9 6 0 0.764233 0.738188 1.332818 10 1 0 -0.230720 1.130718 1.675902 11 1 0 1.523092 1.078256 2.092899 12 6 0 0.744782 -0.784314 1.298554 13 1 0 1.411741 -1.187282 2.111087 14 1 0 -0.287845 -1.160062 1.535374 15 6 0 -0.463402 0.667489 -1.256803 16 1 0 -0.086481 1.271677 -2.088685 17 6 0 -0.486747 -0.745226 -1.206544 18 1 0 -0.159092 -1.420124 -2.002811 19 8 0 -2.279329 0.049157 0.113148 20 6 0 -1.590943 1.157053 -0.419418 21 6 0 -1.646939 -1.121156 -0.352450 22 8 0 -2.017864 2.256814 -0.105791 23 8 0 -2.146652 -2.176500 0.002882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099380 0.000000 3 C 1.396025 2.171447 0.000000 4 H 2.168156 2.506297 1.099940 0.000000 5 C 1.389589 2.170423 2.387236 3.388713 0.000000 6 H 2.173199 2.522477 3.394401 4.310823 1.102332 7 C 2.387341 3.386343 1.380280 2.159634 2.708552 8 H 3.387484 4.296843 2.153055 2.489487 3.803454 9 C 2.488678 3.466740 2.874600 3.966826 1.493698 10 H 3.398891 4.314993 3.845632 4.945013 2.159135 11 H 2.939148 3.774220 3.407631 4.421917 2.115707 12 C 2.899588 3.994710 2.495768 3.471272 2.523758 13 H 3.529194 4.563700 3.018738 3.847282 3.299858 14 H 3.818835 4.914502 3.380629 4.303146 3.267611 15 C 2.607019 3.236506 2.954920 3.744096 2.174996 16 H 2.607116 2.851915 3.222689 3.827010 2.453435 17 C 3.008874 3.802186 2.654651 3.305344 2.937958 18 H 3.354152 3.986616 2.707646 2.988289 3.683469 19 O 4.516301 5.379853 4.554322 5.446350 3.670063 20 C 3.728311 4.424644 4.157639 5.073872 2.782649 21 C 4.198761 5.107873 3.828931 4.566286 3.756545 22 O 4.437264 5.006671 5.116294 6.066977 3.292971 23 O 5.203096 6.152998 4.603785 5.235255 4.833149 6 7 8 9 10 6 H 0.000000 7 C 3.798541 0.000000 8 H 4.885092 1.103511 0.000000 9 C 2.208582 2.516261 3.509319 0.000000 10 H 2.477299 3.323338 4.214390 1.123263 0.000000 11 H 2.611046 3.218681 4.172630 1.126604 1.803467 12 C 3.506510 1.491973 2.206691 1.523012 2.182050 13 H 4.253368 2.126286 2.569110 2.175409 2.874054 14 H 4.130387 2.157477 2.513945 2.179737 2.295797 15 C 2.566899 2.908751 3.669174 2.866745 2.978168 16 H 2.562500 3.594413 4.374199 3.565811 3.769986 17 C 3.680459 2.172122 2.576428 3.195907 3.448654 18 H 4.463737 2.430487 2.498082 4.078879 4.477148 19 O 4.026259 3.765888 4.215344 3.350467 2.794418 20 C 2.873670 3.785348 4.512114 2.965237 2.498253 21 C 4.420951 2.893517 3.070094 3.480092 3.345269 22 O 2.978473 4.843745 5.646230 3.480788 2.763405 23 O 5.562940 3.463393 3.273938 4.328670 4.172227 11 12 13 14 15 11 H 0.000000 12 C 2.169312 0.000000 13 H 2.268345 1.125800 0.000000 14 H 2.932643 1.124095 1.794653 0.000000 15 C 3.916043 3.177624 4.277736 3.341709 0.000000 16 H 4.484839 4.048641 5.092076 4.368948 1.095052 17 C 4.272103 2.791722 3.847902 2.780246 1.413801 18 H 5.083944 3.481416 4.409750 3.550065 2.237691 19 O 4.408725 3.353373 4.375447 2.729642 2.357263 20 C 4.001894 3.489405 4.573344 3.299742 1.487359 21 C 4.567958 2.925681 3.927966 2.326484 2.327631 22 O 4.331467 4.341989 5.342147 4.166705 2.503425 23 O 5.331850 3.460829 4.252675 2.614735 3.536723 16 17 18 19 20 16 H 0.000000 17 C 2.237472 0.000000 18 H 2.694149 1.094023 0.000000 19 O 3.339342 2.363468 3.336386 0.000000 20 C 2.250111 2.336125 3.346516 1.408877 0.000000 21 C 3.342932 1.488908 2.242045 1.409372 2.279880 22 O 2.938130 3.545169 4.535812 2.233842 1.220696 23 O 4.528673 2.503307 2.923235 2.232332 3.405836 21 22 23 21 C 0.000000 22 O 3.407214 0.000000 23 O 1.220543 4.436515 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 2.291528 0.722242 -0.641631 2 1 0 2.892982 1.310913 -1.348989 3 6 0 2.313649 -0.672997 -0.682912 4 1 0 2.946321 -1.193905 -1.416566 5 6 0 1.356251 1.334878 0.183532 6 1 0 1.171540 2.419988 0.123926 7 6 0 1.400914 -1.371384 0.081512 8 1 0 1.288801 -2.460316 -0.057752 9 6 0 0.980916 0.682212 1.473603 10 1 0 -0.007005 1.073858 1.837396 11 1 0 1.750503 0.995703 2.234322 12 6 0 0.947938 -0.838637 1.399456 13 1 0 1.619747 -1.268511 2.194004 14 1 0 -0.085399 -1.211848 1.637188 15 6 0 -0.273986 0.690267 -1.103873 16 1 0 0.099532 1.313051 -1.923486 17 6 0 -0.309033 -0.723038 -1.090599 18 1 0 0.004522 -1.379377 -1.907782 19 8 0 -2.080938 0.051177 0.268417 20 6 0 -1.388533 1.166956 -0.242022 21 6 0 -1.463545 -1.111677 -0.234499 22 8 0 -1.802657 2.261582 0.104955 23 8 0 -1.968672 -2.171821 0.098169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213551 0.8802541 0.6749370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5487706139 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.494668458404E-01 A.U. after 20 cycles Convg = 0.5262D-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 0.003293490 0.001960245 -0.001554723 2 1 -0.000240060 -0.000008900 -0.000564472 3 6 0.010309166 0.003344215 -0.007327666 4 1 -0.000095477 0.000057586 -0.000876083 5 6 -0.002667337 0.000964655 0.004076833 6 1 0.000045560 -0.000127004 -0.000175623 7 6 -0.009607240 -0.009158832 0.009941538 8 1 -0.001276568 0.000184382 0.000360441 9 6 0.000686523 0.000110541 -0.001693165 10 1 -0.000364166 -0.000249678 -0.000767067 11 1 -0.000481294 0.000241139 0.000061494 12 6 0.000478404 0.000967096 -0.000764691 13 1 0.000638365 0.000614303 -0.000491064 14 1 0.000545634 -0.000303909 0.000761913 15 6 -0.001118031 -0.002682967 -0.001282738 16 1 0.000155889 -0.000751020 0.002031763 17 6 -0.001754046 0.005949599 -0.003757576 18 1 0.001250528 0.000574356 0.001309079 19 8 -0.000446157 0.000043844 0.000419790 20 6 0.000522276 -0.000482110 0.000654512 21 6 0.000301258 -0.000929799 0.000129351 22 8 -0.000129127 -0.000154314 -0.000483229 23 8 -0.000047591 -0.000163430 -0.000008619 ------------------------------------------------------------------- Cartesian Forces: Max 0.010309166 RMS 0.002881013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012741156 RMS 0.001158890 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 25 26 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 --- -0.05785 0.00128 0.00273 0.00489 0.00692 Eigenvalues --- 0.00778 0.01011 0.01170 0.01359 0.01495 Eigenvalues --- 0.01596 0.01744 0.02097 0.02257 0.02513 Eigenvalues --- 0.02611 0.02772 0.03118 0.03287 0.03341 Eigenvalues --- 0.03522 0.03840 0.05104 0.05119 0.05175 Eigenvalues --- 0.06079 0.06373 0.06411 0.06713 0.07321 Eigenvalues --- 0.07542 0.10087 0.10158 0.10203 0.10630 Eigenvalues --- 0.11707 0.14530 0.15888 0.16772 0.23068 Eigenvalues --- 0.24125 0.25456 0.25905 0.26329 0.29344 Eigenvalues --- 0.29956 0.30811 0.32200 0.32291 0.33828 Eigenvalues --- 0.34109 0.36184 0.36570 0.36755 0.37261 Eigenvalues --- 0.39395 0.41146 0.43716 0.48592 0.58276 Eigenvalues --- 0.69754 1.18799 1.19592 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.43641 0.42677 0.24559 0.23027 0.21154 R14 D76 D73 D83 D82 1 0.19525 0.13611 -0.13603 0.13318 0.13213 RFO step: Lambda0=6.526083894D-06 Lambda=-1.56371922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02899162 RMS(Int)= 0.00068551 Iteration 2 RMS(Cart)= 0.00061385 RMS(Int)= 0.00030585 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00030585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07753 0.00023 0.00000 -0.00001 -0.00001 2.07752 R2 2.63810 0.00126 0.00000 0.00058 0.00024 2.63835 R3 2.62594 0.00394 0.00000 0.01241 0.01233 2.63828 R4 2.07859 0.00048 0.00000 -0.00110 -0.00110 2.07749 R5 2.60835 0.01274 0.00000 0.03315 0.03291 2.64126 R6 2.08311 -0.00051 0.00000 -0.00048 -0.00021 2.08290 R7 2.82268 -0.00152 0.00000 -0.00866 -0.00837 2.81431 R8 4.11015 0.00121 0.00000 -0.01232 -0.01257 4.09758 R9 4.63632 -0.00084 0.00000 -0.05054 -0.05052 4.58580 R10 4.85074 0.00055 0.00000 -0.01967 -0.01954 4.83119 R11 2.08533 -0.00062 0.00000 -0.00372 -0.00328 2.08205 R12 2.81942 -0.00092 0.00000 -0.00552 -0.00550 2.81392 R13 4.10472 0.00123 0.00000 0.00292 0.00246 4.10718 R14 4.59295 -0.00030 0.00000 -0.01157 -0.01157 4.58139 R15 4.86874 0.00067 0.00000 -0.01426 -0.01444 4.85431 R16 2.12266 0.00000 0.00000 0.00110 0.00110 2.12376 R17 2.12897 -0.00021 0.00000 -0.00044 -0.00044 2.12854 R18 2.87808 0.00012 0.00000 -0.00246 -0.00207 2.87600 R19 2.12745 -0.00020 0.00000 0.00054 0.00054 2.12799 R20 2.12423 -0.00024 0.00000 -0.00013 -0.00013 2.12410 R21 2.06935 -0.00112 0.00000 -0.00580 -0.00558 2.06377 R22 2.67170 -0.00195 0.00000 -0.00591 -0.00592 2.66577 R23 2.81070 0.00025 0.00000 0.00187 0.00191 2.81261 R24 2.06740 -0.00048 0.00000 -0.00192 -0.00145 2.06595 R25 2.81363 0.00041 0.00000 -0.00100 -0.00102 2.81261 R26 2.66239 -0.00019 0.00000 0.00076 0.00075 2.66314 R27 2.66333 -0.00040 0.00000 0.00065 0.00060 2.66393 R28 2.30678 -0.00022 0.00000 -0.00027 -0.00027 2.30651 R29 2.30649 0.00016 0.00000 -0.00009 -0.00009 2.30640 A1 2.10303 0.00005 0.00000 -0.00035 -0.00039 2.10264 A2 2.11090 0.00026 0.00000 -0.00289 -0.00290 2.10800 A3 2.05879 -0.00038 0.00000 0.00162 0.00158 2.06037 A4 2.09688 0.00085 0.00000 0.00505 0.00507 2.10195 A5 2.07012 -0.00238 0.00000 -0.00696 -0.00720 2.06292 A6 2.10613 0.00143 0.00000 -0.00023 -0.00017 2.10596 A7 2.11141 -0.00100 0.00000 -0.00626 -0.00634 2.10507 A8 2.08214 0.00125 0.00000 0.00345 0.00355 2.08569 A9 1.59313 0.00064 0.00000 0.01584 0.01570 1.60883 A10 1.40085 -0.00007 0.00000 0.02776 0.02785 1.42869 A11 2.02052 -0.00018 0.00000 0.00212 0.00215 2.02266 A12 1.44697 0.00026 0.00000 -0.02185 -0.02176 1.42521 A13 1.76540 -0.00069 0.00000 -0.01014 -0.01022 1.75518 A14 2.22576 -0.00084 0.00000 -0.00802 -0.00862 2.21714 A15 2.09045 0.00029 0.00000 0.00778 0.00733 2.09778 A16 2.10518 -0.00023 0.00000 -0.01297 -0.01264 2.09254 A17 1.64155 -0.00027 0.00000 -0.01849 -0.01830 1.62324 A18 1.49903 -0.00042 0.00000 -0.03701 -0.03673 1.46231 A19 2.01861 0.00012 0.00000 0.00564 0.00586 2.02447 A20 1.40513 0.00024 0.00000 0.00809 0.00832 1.41345 A21 1.70226 -0.00013 0.00000 0.02619 0.02579 1.72804 A22 2.15286 -0.00011 0.00000 0.03448 0.03336 2.18622 A23 1.92663 -0.00035 0.00000 -0.00220 -0.00202 1.92461 A24 1.86497 -0.00056 0.00000 0.00408 0.00418 1.86915 A25 1.98201 0.00123 0.00000 0.00166 0.00118 1.98319 A26 1.85989 0.00030 0.00000 -0.00256 -0.00263 1.85726 A27 1.92293 -0.00097 0.00000 -0.00210 -0.00214 1.92078 A28 1.90237 0.00033 0.00000 0.00109 0.00142 1.90379 A29 1.97469 0.00020 0.00000 0.00706 0.00636 1.98105 A30 1.88170 -0.00001 0.00000 -0.00580 -0.00557 1.87613 A31 1.92555 0.00000 0.00000 -0.00099 -0.00080 1.92475 A32 1.91136 0.00033 0.00000 -0.00510 -0.00465 1.90671 A33 1.91893 -0.00056 0.00000 -0.00040 -0.00039 1.91854 A34 1.84681 0.00004 0.00000 0.00492 0.00480 1.85162 A35 1.88524 0.00050 0.00000 -0.00508 -0.00571 1.87954 A36 1.69481 0.00026 0.00000 0.02949 0.02981 1.72461 A37 1.35173 -0.00033 0.00000 -0.03460 -0.03453 1.31720 A38 2.32278 0.00029 0.00000 -0.00071 -0.00193 2.32085 A39 1.49959 0.00007 0.00000 0.04238 0.04269 1.54229 A40 2.19445 0.00031 0.00000 0.00264 0.00298 2.19744 A41 2.10253 0.00028 0.00000 0.00176 0.00163 2.10415 A42 1.87168 -0.00053 0.00000 -0.00430 -0.00443 1.86725 A43 1.85869 0.00056 0.00000 0.01313 0.01240 1.87109 A44 1.79491 -0.00051 0.00000 -0.03556 -0.03516 1.75975 A45 2.29488 0.00039 0.00000 0.01618 0.01486 2.30974 A46 1.28405 -0.00025 0.00000 0.00878 0.00910 1.29314 A47 1.64524 -0.00095 0.00000 -0.05196 -0.05150 1.59374 A48 2.19642 0.00030 0.00000 0.00155 0.00197 2.19839 A49 1.86038 0.00046 0.00000 0.00617 0.00625 1.86663 A50 2.08878 -0.00047 0.00000 0.00743 0.00663 2.09541 A51 1.88480 -0.00093 0.00000 -0.00124 -0.00126 1.88353 A52 1.90116 0.00081 0.00000 0.00233 0.00238 1.90354 A53 2.35508 -0.00052 0.00000 -0.00196 -0.00200 2.35308 A54 2.02691 -0.00029 0.00000 -0.00031 -0.00035 2.02656 A55 1.90656 0.00018 0.00000 -0.00286 -0.00289 1.90367 A56 2.35229 -0.00015 0.00000 0.00137 0.00138 2.35368 A57 2.02429 -0.00003 0.00000 0.00151 0.00152 2.02581 D1 0.01538 -0.00001 0.00000 -0.01026 -0.01027 0.00511 D2 -2.97538 0.00055 0.00000 0.00577 0.00596 -2.96942 D3 3.00345 -0.00047 0.00000 -0.02233 -0.02252 2.98094 D4 0.01270 0.00009 0.00000 -0.00630 -0.00628 0.00642 D5 0.03651 -0.00026 0.00000 -0.01092 -0.01084 0.02567 D6 -2.69782 -0.00040 0.00000 -0.00951 -0.00956 -2.70738 D7 1.77804 -0.00017 0.00000 -0.00755 -0.00751 1.77052 D8 1.35549 0.00034 0.00000 -0.01691 -0.01679 1.33869 D9 -2.95084 0.00022 0.00000 0.00096 0.00121 -2.94963 D10 0.59801 0.00007 0.00000 0.00238 0.00249 0.60050 D11 -1.20931 0.00030 0.00000 0.00434 0.00454 -1.20477 D12 -1.63186 0.00082 0.00000 -0.00502 -0.00474 -1.63661 D13 2.96811 -0.00058 0.00000 -0.01541 -0.01571 2.95239 D14 -0.58065 -0.00005 0.00000 -0.01280 -0.01282 -0.59347 D15 1.18604 -0.00041 0.00000 0.00415 0.00395 1.18998 D16 1.63104 -0.00054 0.00000 -0.00085 -0.00115 1.62989 D17 -0.02182 0.00004 0.00000 0.00024 0.00009 -0.02173 D18 2.71261 0.00057 0.00000 0.00285 0.00299 2.71559 D19 -1.80389 0.00021 0.00000 0.01980 0.01975 -1.78414 D20 -1.35889 0.00007 0.00000 0.01480 0.01465 -1.34424 D21 -2.79028 -0.00037 0.00000 0.02735 0.02744 -2.76283 D22 1.47719 -0.00024 0.00000 0.02923 0.02927 1.50646 D23 -0.62089 -0.00101 0.00000 0.02409 0.02392 -0.59697 D24 0.73798 -0.00030 0.00000 0.03064 0.03062 0.76861 D25 -1.27774 -0.00016 0.00000 0.03252 0.03246 -1.24528 D26 2.90737 -0.00093 0.00000 0.02738 0.02710 2.93447 D27 -1.08235 0.00031 0.00000 0.04097 0.04085 -1.04151 D28 -3.09807 0.00045 0.00000 0.04285 0.04268 -3.05539 D29 1.08703 -0.00032 0.00000 0.03771 0.03732 1.12435 D30 -1.03195 0.00003 0.00000 0.06493 0.06483 -0.96711 D31 -3.04767 0.00017 0.00000 0.06682 0.06666 -2.98100 D32 1.13744 -0.00060 0.00000 0.06168 0.06131 1.19875 D33 1.10693 0.00190 0.00000 -0.04373 -0.04325 1.06368 D34 3.04021 0.00156 0.00000 -0.03803 -0.03774 3.00247 D35 -0.99128 0.00056 0.00000 -0.04967 -0.04916 -1.04043 D36 0.94201 0.00022 0.00000 -0.04398 -0.04365 0.89836 D37 0.50444 0.00051 0.00000 0.04171 0.04174 0.54618 D38 -1.61188 -0.00003 0.00000 0.04767 0.04745 -1.56443 D39 2.66234 -0.00007 0.00000 0.04558 0.04527 2.70761 D40 -3.02839 0.00107 0.00000 0.04492 0.04508 -2.98331 D41 1.13848 0.00052 0.00000 0.05088 0.05079 1.18926 D42 -0.87049 0.00048 0.00000 0.04880 0.04861 -0.82188 D43 -1.22817 0.00096 0.00000 0.05034 0.05059 -1.17758 D44 2.93869 0.00042 0.00000 0.05630 0.05630 2.99499 D45 0.92972 0.00038 0.00000 0.05421 0.05412 0.98385 D46 -1.36032 0.00140 0.00000 0.07842 0.07942 -1.28090 D47 2.80655 0.00086 0.00000 0.08439 0.08513 2.89167 D48 0.79758 0.00082 0.00000 0.08230 0.08295 0.88053 D49 -0.96138 -0.00067 0.00000 -0.04871 -0.04881 -1.01019 D50 -2.91435 -0.00118 0.00000 -0.04571 -0.04558 -2.95993 D51 1.16144 -0.00098 0.00000 -0.06134 -0.06141 1.10003 D52 -0.79154 -0.00149 0.00000 -0.05833 -0.05818 -0.84972 D53 0.07845 -0.00035 0.00000 -0.04494 -0.04501 0.03344 D54 2.17795 0.00000 0.00000 -0.05123 -0.05118 2.12677 D55 -2.08308 -0.00008 0.00000 -0.04845 -0.04829 -2.13137 D56 2.24984 -0.00066 0.00000 -0.04825 -0.04846 2.20138 D57 -1.93385 -0.00030 0.00000 -0.05455 -0.05464 -1.98849 D58 0.08831 -0.00038 0.00000 -0.05176 -0.05174 0.03657 D59 -1.99833 -0.00065 0.00000 -0.05190 -0.05203 -2.05036 D60 0.10117 -0.00030 0.00000 -0.05819 -0.05821 0.04296 D61 2.12332 -0.00038 0.00000 -0.05541 -0.05531 2.06801 D62 -0.08138 0.00035 0.00000 0.05306 0.05294 -0.02844 D63 -0.12087 0.00087 0.00000 0.08134 0.08171 -0.03917 D64 -1.86562 0.00061 0.00000 0.05129 0.05137 -1.81426 D65 1.82581 0.00021 0.00000 0.02117 0.02118 1.84698 D66 -0.13140 -0.00021 0.00000 0.08070 0.08050 -0.05090 D67 -0.17090 0.00030 0.00000 0.10897 0.10928 -0.06162 D68 -1.91565 0.00004 0.00000 0.07893 0.07893 -1.83671 D69 1.77578 -0.00035 0.00000 0.04880 0.04875 1.82453 D70 1.75074 -0.00009 0.00000 0.02331 0.02307 1.77381 D71 1.71124 0.00042 0.00000 0.05159 0.05184 1.76309 D72 -0.03350 0.00016 0.00000 0.02154 0.02150 -0.01200 D73 -2.62526 -0.00024 0.00000 -0.00858 -0.00869 -2.63395 D74 -1.89157 0.00008 0.00000 0.02369 0.02353 -1.86803 D75 -1.93106 0.00059 0.00000 0.05197 0.05230 -1.87876 D76 2.60737 0.00034 0.00000 0.02192 0.02196 2.62934 D77 0.01562 -0.00006 0.00000 -0.00820 -0.00823 0.00739 D78 -1.95119 -0.00041 0.00000 0.00484 0.00524 -1.94594 D79 1.18075 -0.00022 0.00000 0.01237 0.01267 1.19342 D80 -2.34581 -0.00014 0.00000 -0.00421 -0.00384 -2.34965 D81 0.78612 0.00005 0.00000 0.00332 0.00358 0.78971 D82 2.66574 0.00028 0.00000 0.01033 0.01041 2.67615 D83 -0.48551 0.00047 0.00000 0.01786 0.01784 -0.46767 D84 -0.00673 0.00009 0.00000 0.00954 0.00938 0.00265 D85 3.12521 0.00028 0.00000 0.01707 0.01680 -3.14117 D86 1.93203 0.00058 0.00000 0.00644 0.00599 1.93803 D87 -1.22118 0.00055 0.00000 0.00870 0.00838 -1.21280 D88 2.34826 0.00015 0.00000 -0.00109 -0.00130 2.34696 D89 -0.80495 0.00013 0.00000 0.00116 0.00109 -0.80386 D90 -0.01969 0.00000 0.00000 0.00434 0.00455 -0.01515 D91 3.11028 -0.00002 0.00000 0.00659 0.00694 3.11721 D92 -2.65203 -0.00063 0.00000 -0.02137 -0.02175 -2.67378 D93 0.47794 -0.00066 0.00000 -0.01911 -0.01937 0.45858 D94 -0.00568 -0.00008 0.00000 -0.00673 -0.00646 -0.01215 D95 -3.13966 -0.00023 0.00000 -0.01266 -0.01232 3.13121 D96 0.01553 0.00004 0.00000 0.00154 0.00125 0.01678 D97 -3.11689 0.00006 0.00000 -0.00025 -0.00064 -3.11752 Item Value Threshold Converged? Maximum Force 0.012741 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.122892 0.001800 NO RMS Displacement 0.028991 0.001200 NO Predicted change in Energy=-9.186595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110945 0.709689 -0.772467 2 1 0 2.717946 1.274444 -1.494431 3 6 0 2.126605 -0.686377 -0.773226 4 1 0 2.750022 -1.235888 -1.492935 5 6 0 1.162101 1.355177 0.022631 6 1 0 0.989296 2.439103 -0.078024 7 6 0 1.187675 -1.357794 0.014914 8 1 0 1.049557 -2.445481 -0.093561 9 6 0 0.762387 0.751024 1.323843 10 1 0 -0.242659 1.140722 1.641711 11 1 0 1.500921 1.108390 2.095578 12 6 0 0.752171 -0.770812 1.312258 13 1 0 1.451146 -1.152773 2.108254 14 1 0 -0.269870 -1.149107 1.587503 15 6 0 -0.469868 0.691884 -1.241662 16 1 0 -0.095173 1.320006 -2.052677 17 6 0 -0.479371 -0.718646 -1.224531 18 1 0 -0.122854 -1.372789 -2.024655 19 8 0 -2.281412 0.015875 0.112170 20 6 0 -1.609903 1.144647 -0.398712 21 6 0 -1.631718 -1.134575 -0.379341 22 8 0 -2.060475 2.231067 -0.072489 23 8 0 -2.112653 -2.205721 -0.046240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099377 0.000000 3 C 1.396154 2.171323 0.000000 4 H 2.170890 2.510538 1.099360 0.000000 5 C 1.396116 2.174545 2.394075 3.395887 0.000000 6 H 2.175137 2.520093 3.397853 4.313663 1.102221 7 C 2.397266 3.398313 1.397696 2.174718 2.713102 8 H 3.397434 4.310894 2.171733 2.512558 3.804098 9 C 2.492957 3.469992 2.885292 3.979039 1.489270 10 H 3.399044 4.314910 3.844948 4.942714 2.154243 11 H 2.959184 3.794323 3.441323 4.464674 2.114902 12 C 2.895554 3.990595 2.499089 3.475171 2.520120 13 H 3.493229 4.524986 2.996113 3.829170 3.274626 14 H 3.833128 4.929398 3.395623 4.314671 3.281890 15 C 2.623177 3.250450 2.976694 3.761268 2.168344 16 H 2.622667 2.868335 3.255589 3.865364 2.426701 17 C 2.992364 3.777313 2.644963 3.281549 2.924139 18 H 3.300689 3.919071 2.664076 2.924874 3.644761 19 O 4.533957 5.399883 4.550571 5.427578 3.695880 20 C 3.764784 4.466288 4.177847 5.086573 2.811737 21 C 4.190870 5.095721 3.805393 4.522168 3.763758 22 O 4.495032 5.076451 5.151131 6.097404 3.340843 23 O 5.183223 6.127274 4.561603 5.165183 4.838259 6 7 8 9 10 6 H 0.000000 7 C 3.803212 0.000000 8 H 4.884981 1.101774 0.000000 9 C 2.205976 2.518190 3.508439 0.000000 10 H 2.482136 3.306796 4.188298 1.123843 0.000000 11 H 2.599443 3.241812 4.198340 1.126373 1.801974 12 C 3.506090 1.489065 2.206645 1.521914 2.179951 13 H 4.230212 2.119793 2.584638 2.171205 2.889075 14 H 4.151474 2.154304 2.499490 2.178434 2.290632 15 C 2.556557 2.920207 3.670129 2.846712 2.926930 16 H 2.515492 3.618182 4.396298 3.529878 3.701675 17 C 3.666448 2.173425 2.568788 3.193135 3.424708 18 H 4.422303 2.424366 2.500868 4.062841 4.446834 19 O 4.075013 3.732424 4.146800 3.357575 2.785909 20 C 2.921351 3.776207 4.478266 2.958023 2.456155 21 C 4.442036 2.855563 2.998229 3.491141 3.345312 22 O 3.056863 4.841285 5.616302 3.479774 2.726131 23 O 5.585471 3.408061 3.171639 4.345726 4.188644 11 12 13 14 15 11 H 0.000000 12 C 2.169243 0.000000 13 H 2.261746 1.126086 0.000000 14 H 2.913784 1.124026 1.798080 0.000000 15 C 3.898032 3.186749 4.279602 3.381335 0.000000 16 H 4.449754 4.051209 5.081248 4.402040 1.092098 17 C 4.275832 2.820411 3.875929 2.852495 1.410666 18 H 5.076338 3.501862 4.427959 3.622063 2.235256 19 O 4.408349 3.355848 4.391137 2.753197 2.360411 20 C 3.987483 3.489383 4.575264 3.316934 1.488369 21 C 4.579251 2.945633 3.961377 2.392346 2.330117 22 O 4.317923 4.340481 5.342050 4.169823 2.503214 23 O 5.350573 3.480186 4.295487 2.679813 3.538912 16 17 18 19 20 16 H 0.000000 17 C 2.233727 0.000000 18 H 2.693083 1.093255 0.000000 19 O 3.341700 2.360856 3.339728 0.000000 20 C 2.249613 2.330653 3.345518 1.409273 0.000000 21 C 3.344547 1.488370 2.245100 1.409689 2.279409 22 O 2.934892 3.539477 4.533554 2.233828 1.220551 23 O 4.530648 2.503472 2.926979 2.233622 3.406165 21 22 23 21 C 0.000000 22 O 3.406690 0.000000 23 O 1.220495 4.437173 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 2.301808 0.703206 -0.662943 2 1 0 2.901977 1.270815 -1.388372 3 6 0 2.311581 -0.692869 -0.674216 4 1 0 2.923506 -1.239569 -1.405830 5 6 0 1.365846 1.346657 0.148898 6 1 0 1.196341 2.432004 0.058458 7 6 0 1.379902 -1.366263 0.120813 8 1 0 1.235844 -2.452535 0.006069 9 6 0 0.980123 0.734489 1.450586 10 1 0 -0.019163 1.125942 1.784073 11 1 0 1.729880 1.083061 2.215490 12 6 0 0.963356 -0.787164 1.427888 13 1 0 1.670755 -1.177910 2.212092 14 1 0 -0.056696 -1.163289 1.713299 15 6 0 -0.284799 0.699511 -1.099417 16 1 0 0.082223 1.332103 -1.910466 17 6 0 -0.300020 -0.711057 -1.092589 18 1 0 0.043568 -1.360689 -1.901991 19 8 0 -2.081861 0.020905 0.272298 20 6 0 -1.412140 1.150675 -0.238723 21 6 0 -1.443298 -1.128519 -0.235917 22 8 0 -1.853963 2.236482 0.101218 23 8 0 -1.924474 -2.200127 0.095347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200012 0.8786878 0.6741251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3744058777 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503106572904E-01 A.U. after 14 cycles Convg = 0.4085D-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 -0.000617216 0.000023979 0.001026063 2 1 -0.000008900 0.000006647 -0.000005548 3 6 -0.002134492 -0.001350797 0.001924617 4 1 -0.000049188 -0.000032481 0.000018622 5 6 0.000479931 -0.000918856 -0.001683267 6 1 0.000185738 -0.000007490 -0.000053443 7 6 0.001296276 0.002171247 -0.002508265 8 1 -0.000327252 -0.000131233 0.000028664 9 6 0.000062186 0.000118931 0.000260617 10 1 -0.000207426 -0.000090270 -0.000314384 11 1 -0.000200682 0.000097616 0.000197379 12 6 0.000169740 -0.000010343 0.000243107 13 1 0.000259154 0.000179827 -0.000089919 14 1 0.000000072 -0.000248918 0.000116162 15 6 -0.000208915 0.000009518 0.001322227 16 1 -0.000058986 0.000280769 -0.000205965 17 6 0.000599650 -0.000509603 -0.000766236 18 1 0.000258137 0.000331369 0.000349100 19 8 0.000062062 0.000006590 0.000116502 20 6 0.000297611 0.000036684 0.000113555 21 6 0.000130545 0.000011566 -0.000151346 22 8 -0.000102661 0.000077208 -0.000091262 23 8 0.000114615 -0.000051959 0.000153019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508265 RMS 0.000686531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003070948 RMS 0.000278448 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 14 17 18 19 25 26 27 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 --- -0.05879 0.00074 0.00232 0.00485 0.00644 Eigenvalues --- 0.00809 0.01001 0.01137 0.01340 0.01486 Eigenvalues --- 0.01594 0.01724 0.02096 0.02258 0.02506 Eigenvalues --- 0.02616 0.02758 0.03107 0.03290 0.03340 Eigenvalues --- 0.03514 0.03834 0.05086 0.05140 0.05174 Eigenvalues --- 0.06056 0.06371 0.06406 0.06713 0.07328 Eigenvalues --- 0.07543 0.10071 0.10111 0.10181 0.10660 Eigenvalues --- 0.11727 0.14536 0.15896 0.16775 0.23097 Eigenvalues --- 0.24128 0.25444 0.25937 0.26351 0.29491 Eigenvalues --- 0.30002 0.30812 0.32200 0.32293 0.33972 Eigenvalues --- 0.34201 0.36249 0.36582 0.36755 0.37286 Eigenvalues --- 0.39497 0.41143 0.44185 0.48800 0.58356 Eigenvalues --- 0.69861 1.18799 1.19593 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.43421 0.42807 0.24104 0.23009 0.20966 R14 D83 D73 D76 D82 1 0.18793 0.13914 -0.13823 0.13642 0.13604 RFO step: Lambda0=1.281081998D-06 Lambda=-3.95250355D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03638504 RMS(Int)= 0.00092109 Iteration 2 RMS(Cart)= 0.00085472 RMS(Int)= 0.00045920 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00045920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07752 0.00000 0.00000 0.00034 0.00034 2.07787 R2 2.63835 -0.00004 0.00000 0.00238 0.00201 2.64036 R3 2.63828 -0.00121 0.00000 -0.00872 -0.00892 2.62935 R4 2.07749 -0.00002 0.00000 0.00079 0.00079 2.07828 R5 2.64126 -0.00307 0.00000 -0.01994 -0.02008 2.62118 R6 2.08290 0.00010 0.00000 0.00045 0.00111 2.08400 R7 2.81431 0.00006 0.00000 0.00369 0.00385 2.81816 R8 4.09758 -0.00043 0.00000 -0.00105 -0.00183 4.09575 R9 4.58580 -0.00002 0.00000 -0.03051 -0.03041 4.55539 R10 4.83119 -0.00022 0.00000 -0.00359 -0.00365 4.82755 R11 2.08205 0.00031 0.00000 0.00333 0.00394 2.08599 R12 2.81392 0.00006 0.00000 0.00430 0.00451 2.81843 R13 4.10718 -0.00044 0.00000 -0.00178 -0.00248 4.10470 R14 4.58139 -0.00026 0.00000 0.00322 0.00335 4.58474 R15 4.85431 -0.00029 0.00000 -0.01998 -0.01996 4.83435 R16 2.12376 0.00007 0.00000 0.00015 0.00015 2.12390 R17 2.12854 0.00003 0.00000 -0.00060 -0.00060 2.12794 R18 2.87600 -0.00017 0.00000 0.00033 0.00079 2.87679 R19 2.12799 0.00004 0.00000 0.00019 0.00019 2.12818 R20 2.12410 0.00011 0.00000 0.00014 0.00014 2.12424 R21 2.06377 0.00025 0.00000 0.00383 0.00443 2.06820 R22 2.66577 -0.00031 0.00000 -0.00292 -0.00288 2.66289 R23 2.81261 -0.00016 0.00000 -0.00026 -0.00026 2.81235 R24 2.06595 -0.00025 0.00000 -0.00612 -0.00564 2.06031 R25 2.81261 -0.00018 0.00000 -0.00138 -0.00130 2.81131 R26 2.66314 0.00009 0.00000 0.00053 0.00040 2.66354 R27 2.66393 0.00014 0.00000 0.00017 0.00008 2.66401 R28 2.30651 0.00008 0.00000 -0.00007 -0.00007 2.30644 R29 2.30640 0.00004 0.00000 0.00009 0.00009 2.30649 A1 2.10264 -0.00001 0.00000 -0.00257 -0.00254 2.10009 A2 2.10800 -0.00003 0.00000 0.00074 0.00083 2.10883 A3 2.06037 0.00004 0.00000 0.00091 0.00073 2.06109 A4 2.10195 -0.00016 0.00000 -0.00244 -0.00245 2.09950 A5 2.06292 0.00042 0.00000 -0.00121 -0.00133 2.06159 A6 2.10596 -0.00025 0.00000 0.00315 0.00323 2.10919 A7 2.10507 0.00018 0.00000 -0.00030 -0.00051 2.10456 A8 2.08569 -0.00024 0.00000 0.00427 0.00472 2.09041 A9 1.60883 -0.00001 0.00000 0.02112 0.02072 1.62955 A10 1.42869 0.00013 0.00000 0.04529 0.04557 1.47427 A11 2.02266 0.00002 0.00000 -0.00293 -0.00306 2.01960 A12 1.42521 -0.00005 0.00000 -0.02707 -0.02694 1.39827 A13 1.75518 0.00004 0.00000 -0.02267 -0.02280 1.73239 A14 2.21714 0.00009 0.00000 -0.02366 -0.02516 2.19199 A15 2.09778 -0.00003 0.00000 0.01103 0.01062 2.10840 A16 2.09254 0.00008 0.00000 0.00007 0.00040 2.09294 A17 1.62324 0.00010 0.00000 -0.01110 -0.01145 1.61179 A18 1.46231 0.00004 0.00000 -0.03607 -0.03594 1.42637 A19 2.02447 -0.00010 0.00000 -0.00984 -0.00964 2.01483 A20 1.41345 0.00003 0.00000 0.01502 0.01554 1.42899 A21 1.72804 0.00006 0.00000 0.02032 0.02027 1.74831 A22 2.18622 0.00003 0.00000 0.02471 0.02374 2.20996 A23 1.92461 -0.00004 0.00000 -0.00005 0.00010 1.92472 A24 1.86915 0.00017 0.00000 0.00550 0.00563 1.87478 A25 1.98319 -0.00023 0.00000 -0.00500 -0.00545 1.97773 A26 1.85726 -0.00002 0.00000 -0.00229 -0.00237 1.85489 A27 1.92078 0.00020 0.00000 0.00062 0.00042 1.92121 A28 1.90379 -0.00006 0.00000 0.00151 0.00201 1.90579 A29 1.98105 -0.00011 0.00000 -0.00055 -0.00094 1.98011 A30 1.87613 0.00007 0.00000 -0.00368 -0.00359 1.87254 A31 1.92475 -0.00007 0.00000 -0.00205 -0.00192 1.92283 A32 1.90671 -0.00006 0.00000 -0.00350 -0.00307 1.90364 A33 1.91854 0.00017 0.00000 0.00493 0.00474 1.92328 A34 1.85162 0.00001 0.00000 0.00500 0.00494 1.85655 A35 1.87954 -0.00004 0.00000 -0.00114 -0.00231 1.87722 A36 1.72461 -0.00013 0.00000 0.02851 0.02883 1.75344 A37 1.31720 0.00004 0.00000 -0.03872 -0.03836 1.27884 A38 2.32085 0.00000 0.00000 0.00086 -0.00144 2.31941 A39 1.54229 -0.00007 0.00000 0.04756 0.04794 1.59023 A40 2.19744 -0.00015 0.00000 0.00213 0.00281 2.20025 A41 2.10415 -0.00004 0.00000 -0.00685 -0.00744 2.09672 A42 1.86725 0.00019 0.00000 0.00103 0.00109 1.86835 A43 1.87109 -0.00007 0.00000 0.00072 -0.00051 1.87059 A44 1.75975 -0.00017 0.00000 -0.04310 -0.04252 1.71723 A45 2.30974 0.00003 0.00000 0.00493 0.00225 2.31199 A46 1.29314 0.00010 0.00000 0.02591 0.02664 1.31978 A47 1.59374 -0.00016 0.00000 -0.06360 -0.06312 1.53063 A48 2.19839 -0.00016 0.00000 0.00336 0.00392 2.20231 A49 1.86663 0.00003 0.00000 0.00017 -0.00001 1.86662 A50 2.09541 0.00018 0.00000 0.01509 0.01417 2.10958 A51 1.88353 0.00000 0.00000 -0.00050 -0.00055 1.88299 A52 1.90354 -0.00016 0.00000 -0.00095 -0.00093 1.90261 A53 2.35308 0.00007 0.00000 0.00108 0.00105 2.35414 A54 2.02656 0.00009 0.00000 -0.00011 -0.00014 2.02642 A55 1.90367 -0.00007 0.00000 0.00019 0.00031 1.90398 A56 2.35368 0.00000 0.00000 -0.00054 -0.00063 2.35305 A57 2.02581 0.00006 0.00000 0.00044 0.00034 2.02615 D1 0.00511 -0.00001 0.00000 -0.00003 -0.00005 0.00505 D2 -2.96942 -0.00003 0.00000 0.00296 0.00331 -2.96611 D3 2.98094 -0.00007 0.00000 -0.00610 -0.00649 2.97445 D4 0.00642 -0.00010 0.00000 -0.00310 -0.00313 0.00329 D5 0.02567 -0.00005 0.00000 -0.00481 -0.00473 0.02094 D6 -2.70738 0.00004 0.00000 -0.00708 -0.00726 -2.71465 D7 1.77052 0.00004 0.00000 0.00604 0.00610 1.77662 D8 1.33869 -0.00008 0.00000 -0.00782 -0.00746 1.33123 D9 -2.94963 0.00001 0.00000 0.00160 0.00208 -2.94755 D10 0.60050 0.00010 0.00000 -0.00066 -0.00046 0.60005 D11 -1.20477 0.00010 0.00000 0.01246 0.01290 -1.19187 D12 -1.63661 -0.00002 0.00000 -0.00141 -0.00065 -1.63726 D13 2.95239 0.00008 0.00000 -0.00813 -0.00872 2.94368 D14 -0.59347 -0.00008 0.00000 -0.00682 -0.00699 -0.60047 D15 1.18998 0.00006 0.00000 0.01024 0.00986 1.19985 D16 1.62989 0.00001 0.00000 -0.00043 -0.00124 1.62865 D17 -0.02173 0.00004 0.00000 -0.00457 -0.00477 -0.02649 D18 2.71559 -0.00012 0.00000 -0.00326 -0.00305 2.71255 D19 -1.78414 0.00003 0.00000 0.01380 0.01381 -1.77033 D20 -1.34424 -0.00003 0.00000 0.00313 0.00271 -1.34153 D21 -2.76283 0.00013 0.00000 0.02066 0.02097 -2.74187 D22 1.50646 0.00009 0.00000 0.02035 0.02060 1.52706 D23 -0.59697 0.00019 0.00000 0.01773 0.01758 -0.57939 D24 0.76861 0.00019 0.00000 0.01800 0.01808 0.78669 D25 -1.24528 0.00014 0.00000 0.01769 0.01771 -1.22757 D26 2.93447 0.00024 0.00000 0.01507 0.01469 2.94916 D27 -1.04151 0.00008 0.00000 0.03316 0.03295 -1.00856 D28 -3.05539 0.00004 0.00000 0.03285 0.03257 -3.02282 D29 1.12435 0.00014 0.00000 0.03024 0.02956 1.15391 D30 -0.96711 0.00018 0.00000 0.07290 0.07243 -0.89469 D31 -2.98100 0.00013 0.00000 0.07258 0.07206 -2.90894 D32 1.19875 0.00023 0.00000 0.06997 0.06904 1.26779 D33 1.06368 -0.00050 0.00000 -0.07104 -0.07083 0.99285 D34 3.00247 -0.00036 0.00000 -0.05879 -0.05859 2.94388 D35 -1.04043 -0.00025 0.00000 -0.07699 -0.07684 -1.11728 D36 0.89836 -0.00012 0.00000 -0.06474 -0.06460 0.83376 D37 0.54618 0.00011 0.00000 0.02181 0.02202 0.56820 D38 -1.56443 0.00021 0.00000 0.02912 0.02894 -1.53549 D39 2.70761 0.00020 0.00000 0.02631 0.02608 2.73369 D40 -2.98331 -0.00003 0.00000 0.02765 0.02806 -2.95525 D41 1.18926 0.00007 0.00000 0.03496 0.03499 1.22425 D42 -0.82188 0.00006 0.00000 0.03215 0.03213 -0.78975 D43 -1.17758 -0.00007 0.00000 0.02259 0.02313 -1.15445 D44 2.99499 0.00004 0.00000 0.02989 0.03005 3.02505 D45 0.98385 0.00002 0.00000 0.02708 0.02720 1.01104 D46 -1.28090 -0.00005 0.00000 0.05485 0.05569 -1.22521 D47 2.89167 0.00005 0.00000 0.06216 0.06262 2.95429 D48 0.88053 0.00004 0.00000 0.05935 0.05976 0.94028 D49 -1.01019 0.00000 0.00000 -0.06795 -0.06802 -1.07821 D50 -2.95993 0.00005 0.00000 -0.05073 -0.05094 -3.01088 D51 1.10003 0.00012 0.00000 -0.06711 -0.06703 1.03300 D52 -0.84972 0.00017 0.00000 -0.04989 -0.04995 -0.89967 D53 0.03344 -0.00005 0.00000 -0.02466 -0.02465 0.00879 D54 2.12677 -0.00008 0.00000 -0.03216 -0.03196 2.09481 D55 -2.13137 -0.00001 0.00000 -0.02536 -0.02509 -2.15646 D56 2.20138 -0.00013 0.00000 -0.02793 -0.02820 2.17318 D57 -1.98849 -0.00016 0.00000 -0.03543 -0.03551 -2.02399 D58 0.03657 -0.00008 0.00000 -0.02863 -0.02864 0.00793 D59 -2.05036 -0.00007 0.00000 -0.02947 -0.02966 -2.08002 D60 0.04296 -0.00010 0.00000 -0.03697 -0.03697 0.00599 D61 2.06801 -0.00003 0.00000 -0.03017 -0.03010 2.03791 D62 -0.02844 0.00004 0.00000 0.07580 0.07557 0.04713 D63 -0.03917 0.00002 0.00000 0.11899 0.11907 0.07990 D64 -1.81426 0.00000 0.00000 0.06824 0.06831 -1.74594 D65 1.84698 -0.00016 0.00000 0.02762 0.02762 1.87460 D66 -0.05090 0.00022 0.00000 0.11537 0.11518 0.06428 D67 -0.06162 0.00020 0.00000 0.15856 0.15868 0.09706 D68 -1.83671 0.00017 0.00000 0.10781 0.10792 -1.72879 D69 1.82453 0.00002 0.00000 0.06718 0.06723 1.89175 D70 1.77381 0.00011 0.00000 0.05333 0.05300 1.82681 D71 1.76309 0.00010 0.00000 0.09652 0.09650 1.85958 D72 -0.01200 0.00007 0.00000 0.04577 0.04574 0.03374 D73 -2.63395 -0.00009 0.00000 0.00515 0.00504 -2.62891 D74 -1.86803 0.00013 0.00000 0.04377 0.04357 -1.82447 D75 -1.87876 0.00011 0.00000 0.08695 0.08707 -1.79169 D76 2.62934 0.00009 0.00000 0.03620 0.03631 2.66565 D77 0.00739 -0.00007 0.00000 -0.00442 -0.00439 0.00300 D78 -1.94594 0.00012 0.00000 -0.00279 -0.00219 -1.94813 D79 1.19342 0.00010 0.00000 0.00720 0.00761 1.20103 D80 -2.34965 0.00005 0.00000 -0.01293 -0.01231 -2.36197 D81 0.78971 0.00003 0.00000 -0.00294 -0.00251 0.78719 D82 2.67615 0.00004 0.00000 0.00137 0.00168 2.67783 D83 -0.46767 0.00002 0.00000 0.01136 0.01147 -0.45620 D84 0.00265 0.00007 0.00000 0.00739 0.00710 0.00975 D85 -3.14117 0.00005 0.00000 0.01738 0.01690 -3.12427 D86 1.93803 -0.00008 0.00000 -0.01654 -0.01699 1.92104 D87 -1.21280 -0.00001 0.00000 -0.00463 -0.00492 -1.21772 D88 2.34696 0.00002 0.00000 -0.02349 -0.02376 2.32320 D89 -0.80386 0.00009 0.00000 -0.01158 -0.01169 -0.81556 D90 -0.01515 0.00005 0.00000 0.00009 0.00031 -0.01484 D91 3.11721 0.00011 0.00000 0.01199 0.01238 3.12959 D92 -2.67378 0.00002 0.00000 -0.03385 -0.03443 -2.70821 D93 0.45858 0.00008 0.00000 -0.02195 -0.02236 0.43622 D94 -0.01215 -0.00004 0.00000 -0.00731 -0.00688 -0.01903 D95 3.13121 -0.00003 0.00000 -0.01521 -0.01461 3.11659 D96 0.01678 0.00000 0.00000 0.00455 0.00415 0.02093 D97 -3.11752 -0.00005 0.00000 -0.00484 -0.00538 -3.12291 Item Value Threshold Converged? Maximum Force 0.003071 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.138878 0.001800 NO RMS Displacement 0.036377 0.001200 NO Predicted change in Energy=-2.370218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.124473 0.680916 -0.776004 2 1 0 2.744169 1.223013 -1.504797 3 6 0 2.109769 -0.716168 -0.763289 4 1 0 2.721771 -1.283928 -1.479262 5 6 0 1.188811 1.353121 0.004159 6 1 0 1.039748 2.439800 -0.110256 7 6 0 1.160939 -1.352854 0.023043 8 1 0 0.984086 -2.438291 -0.072122 9 6 0 0.762815 0.775661 1.311471 10 1 0 -0.244934 1.177538 1.604956 11 1 0 1.487464 1.139518 2.092812 12 6 0 0.740920 -0.746492 1.319318 13 1 0 1.450865 -1.120631 2.109439 14 1 0 -0.279661 -1.118437 1.608578 15 6 0 -0.481123 0.713333 -1.220385 16 1 0 -0.129278 1.379808 -2.013998 17 6 0 -0.468596 -0.695357 -1.253827 18 1 0 -0.080256 -1.316603 -2.061252 19 8 0 -2.266915 -0.037814 0.126771 20 6 0 -1.621927 1.119102 -0.355085 21 6 0 -1.604411 -1.159270 -0.412457 22 8 0 -2.095913 2.185963 0.001003 23 8 0 -2.058002 -2.249860 -0.104900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099559 0.000000 3 C 1.397220 2.170880 0.000000 4 H 2.170703 2.507171 1.099780 0.000000 5 C 1.391394 2.170948 2.391464 3.391833 0.000000 6 H 2.171064 2.516022 3.395811 4.309238 1.102806 7 C 2.388116 3.387625 1.387070 2.167456 2.706185 8 H 3.394906 4.307621 2.170387 2.516376 3.797702 9 C 2.494122 3.472356 2.888680 3.983417 1.491307 10 H 3.395540 4.313626 3.839184 4.936857 2.156155 11 H 2.974256 3.811702 3.462391 4.489579 2.120682 12 C 2.888267 3.983413 2.492371 3.470541 2.517662 13 H 3.467722 4.497555 2.974947 3.810596 3.258883 14 H 3.834549 4.931434 3.390715 4.309378 3.292290 15 C 2.643418 3.277678 2.994184 3.783465 2.167375 16 H 2.664672 2.922426 3.312208 3.938263 2.410608 17 C 2.974299 3.750332 2.624696 3.252027 2.919895 18 H 3.240799 3.838837 2.615615 2.862016 3.606089 19 O 4.540470 5.418733 4.517492 5.386941 3.727167 20 C 3.795352 4.516130 4.178565 5.089798 2.843249 21 C 4.174091 5.077266 3.756935 4.457518 3.779917 22 O 4.547589 5.159564 5.166650 6.118939 3.388664 23 O 5.151012 6.089450 4.489543 5.066372 4.851305 6 7 8 9 10 6 H 0.000000 7 C 3.796931 0.000000 8 H 4.878558 1.103860 0.000000 9 C 2.206209 2.519748 3.506107 0.000000 10 H 2.487100 3.298759 4.171007 1.123920 0.000000 11 H 2.597054 3.256146 4.212013 1.126056 1.800182 12 C 3.505058 1.491449 2.203956 1.522331 2.180685 13 H 4.215771 2.119206 2.591007 2.169352 2.900313 14 H 4.166087 2.155041 2.482705 2.182347 2.296241 15 C 2.554628 2.917467 3.660340 2.821625 2.872946 16 H 2.472739 3.644399 4.425872 3.495650 3.626447 17 C 3.662249 2.172116 2.558229 3.203284 3.424967 18 H 4.378511 2.426142 2.519453 4.057536 4.437221 19 O 4.138693 3.672911 4.046092 3.353286 2.783975 20 C 2.981392 3.741376 4.418871 2.929566 2.396097 21 C 4.476183 2.806118 2.907240 3.509936 3.373248 22 O 3.147885 4.809449 5.556570 3.446536 2.648719 23 O 5.620409 3.344035 3.048094 4.372287 4.237673 11 12 13 14 15 11 H 0.000000 12 C 2.170865 0.000000 13 H 2.260506 1.126185 0.000000 14 H 2.907848 1.124101 1.801551 0.000000 15 C 3.877402 3.174046 4.264238 3.376241 0.000000 16 H 4.420123 4.048381 5.074621 4.403056 1.094443 17 C 4.288699 2.843698 3.895734 2.899665 1.409143 18 H 5.074103 3.525281 4.447178 3.680581 2.233471 19 O 4.398499 3.312320 4.350328 2.704196 2.359683 20 C 3.957389 3.444867 4.531261 3.265613 1.488229 21 C 4.595704 2.944488 3.961838 2.416860 2.328340 22 O 4.279171 4.287758 5.287599 4.099040 2.503592 23 O 5.374770 3.481735 4.300070 2.716361 3.537141 16 17 18 19 20 16 H 0.000000 17 C 2.235913 0.000000 18 H 2.697271 1.090270 0.000000 19 O 3.340964 2.360586 3.347271 0.000000 20 C 2.246767 2.330273 3.349688 1.409486 0.000000 21 C 3.344828 1.487682 2.250850 1.409731 2.279162 22 O 2.928782 3.539035 4.536930 2.233886 1.220514 23 O 4.532010 2.502543 2.934238 2.233935 3.406267 21 22 23 21 C 0.000000 22 O 3.406334 0.000000 23 O 1.220541 4.437249 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 2.322322 0.637607 -0.682522 2 1 0 2.943554 1.149897 -1.431294 3 6 0 2.287205 -0.758207 -0.630629 4 1 0 2.884550 -1.354747 -1.335494 5 6 0 1.403456 1.345159 0.086266 6 1 0 1.269385 2.430336 -0.057248 7 6 0 1.335998 -1.358525 0.181028 8 1 0 1.142396 -2.443429 0.117716 9 6 0 0.980408 0.810733 1.412696 10 1 0 -0.018738 1.235622 1.703167 11 1 0 1.717092 1.185338 2.177529 12 6 0 0.936222 -0.710115 1.463278 13 1 0 1.647438 -1.072674 2.257643 14 1 0 -0.087160 -1.058589 1.771268 15 6 0 -0.286284 0.696537 -1.106037 16 1 0 0.068400 1.335338 -1.920861 17 6 0 -0.294745 -0.712568 -1.100184 18 1 0 0.077389 -1.361775 -1.893112 19 8 0 -2.071135 0.009919 0.276340 20 6 0 -1.413434 1.143218 -0.243000 21 6 0 -1.429893 -1.135876 -0.236792 22 8 0 -1.868581 2.226534 0.087034 23 8 0 -1.896765 -2.210590 0.104883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208197 0.8835759 0.6771273 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8430821962 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502754717270E-01 A.U. after 15 cycles Convg = 0.2955D-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 0.001277106 0.000872627 -0.001389136 2 1 0.000106122 0.000019361 0.000048026 3 6 0.004613851 0.001571198 -0.003778755 4 1 0.000068892 0.000039254 -0.000176633 5 6 -0.001048739 0.002029090 0.003279534 6 1 0.000254354 -0.000260051 0.000074602 7 6 -0.003806364 -0.005009761 0.005760370 8 1 0.000417520 0.000656480 -0.000148386 9 6 0.000227331 -0.000231131 -0.000826144 10 1 0.000175544 0.000005755 0.000188118 11 1 0.000037091 0.000001936 -0.000156488 12 6 0.000290084 0.000075994 -0.000701935 13 1 -0.000139931 -0.000147384 -0.000099076 14 1 0.000126292 0.000295383 0.000051844 15 6 -0.000016206 0.000552362 -0.002881327 16 1 -0.000180345 -0.000847132 0.000667663 17 6 -0.001633685 0.002028284 0.001262421 18 1 -0.000018743 -0.000846762 -0.001156197 19 8 -0.000204084 -0.000115245 -0.000207927 20 6 -0.000374741 -0.000033655 -0.000160011 21 6 -0.000119922 -0.000591705 0.000427812 22 8 0.000076215 0.000006862 0.000030507 23 8 -0.000127639 -0.000071758 -0.000108882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005760370 RMS 0.001496957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006203543 RMS 0.000575850 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 13 18 19 26 27 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 --- -0.05902 0.00109 0.00206 0.00482 0.00641 Eigenvalues --- 0.00840 0.01010 0.01178 0.01267 0.01465 Eigenvalues --- 0.01574 0.01729 0.02075 0.02249 0.02499 Eigenvalues --- 0.02619 0.02713 0.03053 0.03284 0.03340 Eigenvalues --- 0.03514 0.03817 0.05032 0.05165 0.05219 Eigenvalues --- 0.06036 0.06367 0.06410 0.06713 0.07310 Eigenvalues --- 0.07595 0.10058 0.10099 0.10194 0.10667 Eigenvalues --- 0.11728 0.14538 0.15891 0.16773 0.23070 Eigenvalues --- 0.24141 0.25430 0.25939 0.26348 0.29577 Eigenvalues --- 0.30034 0.30814 0.32200 0.32293 0.33995 Eigenvalues --- 0.34289 0.36280 0.36586 0.36753 0.37293 Eigenvalues --- 0.39537 0.41138 0.44429 0.48814 0.58351 Eigenvalues --- 0.69927 1.18799 1.19591 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.43388 0.42748 0.24013 0.22690 0.21055 R14 D76 D83 D73 D92 1 0.18492 0.14006 0.13832 -0.13825 -0.13585 RFO step: Lambda0=9.886851834D-06 Lambda=-3.13965562D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02074670 RMS(Int)= 0.00023781 Iteration 2 RMS(Cart)= 0.00025099 RMS(Int)= 0.00011683 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07787 0.00004 0.00000 -0.00017 -0.00017 2.07770 R2 2.64036 0.00090 0.00000 -0.00067 -0.00065 2.63971 R3 2.62935 0.00208 0.00000 0.00727 0.00729 2.63664 R4 2.07828 0.00013 0.00000 -0.00070 -0.00070 2.07758 R5 2.62118 0.00620 0.00000 0.01680 0.01681 2.63800 R6 2.08400 -0.00051 0.00000 -0.00142 -0.00126 2.08275 R7 2.81816 -0.00043 0.00000 -0.00369 -0.00367 2.81449 R8 4.09575 0.00109 0.00000 0.00782 0.00760 4.10335 R9 4.55539 0.00015 0.00000 0.02634 0.02641 4.58179 R10 4.82755 0.00052 0.00000 0.01394 0.01393 4.84148 R11 2.08599 -0.00096 0.00000 -0.00410 -0.00391 2.08208 R12 2.81843 -0.00059 0.00000 -0.00390 -0.00388 2.81455 R13 4.10470 0.00098 0.00000 -0.00202 -0.00224 4.10246 R14 4.58474 0.00070 0.00000 0.00076 0.00080 4.58554 R15 4.83435 0.00048 0.00000 0.00157 0.00157 4.83592 R16 2.12390 -0.00011 0.00000 0.00034 0.00034 2.12424 R17 2.12794 -0.00008 0.00000 0.00014 0.00014 2.12808 R18 2.87679 0.00045 0.00000 -0.00025 -0.00021 2.87658 R19 2.12818 -0.00011 0.00000 0.00006 0.00006 2.12825 R20 2.12424 -0.00020 0.00000 -0.00015 -0.00015 2.12409 R21 2.06820 -0.00087 0.00000 -0.00403 -0.00392 2.06428 R22 2.66289 0.00067 0.00000 0.00172 0.00169 2.66458 R23 2.81235 0.00030 0.00000 0.00018 0.00017 2.81252 R24 2.06031 0.00100 0.00000 0.00562 0.00572 2.06603 R25 2.81131 0.00046 0.00000 0.00080 0.00082 2.81213 R26 2.66354 0.00016 0.00000 0.00058 0.00054 2.66408 R27 2.66401 -0.00013 0.00000 -0.00013 -0.00016 2.66385 R28 2.30644 -0.00001 0.00000 0.00004 0.00004 2.30647 R29 2.30649 0.00008 0.00000 0.00002 0.00002 2.30650 A1 2.10009 0.00001 0.00000 0.00099 0.00100 2.10110 A2 2.10883 0.00005 0.00000 -0.00130 -0.00128 2.10755 A3 2.06109 -0.00006 0.00000 0.00092 0.00087 2.06196 A4 2.09950 0.00034 0.00000 0.00211 0.00212 2.10162 A5 2.06159 -0.00095 0.00000 -0.00061 -0.00067 2.06093 A6 2.10919 0.00058 0.00000 -0.00130 -0.00127 2.10792 A7 2.10456 -0.00054 0.00000 -0.00321 -0.00315 2.10140 A8 2.09041 0.00031 0.00000 -0.00109 -0.00104 2.08937 A9 1.62955 0.00024 0.00000 -0.00851 -0.00868 1.62087 A10 1.47427 -0.00002 0.00000 -0.02119 -0.02110 1.45316 A11 2.01960 0.00025 0.00000 0.00351 0.00341 2.02302 A12 1.39827 0.00011 0.00000 0.01709 0.01710 1.41537 A13 1.73239 -0.00020 0.00000 0.00633 0.00636 1.73875 A14 2.19199 -0.00038 0.00000 0.00664 0.00629 2.19827 A15 2.10840 0.00007 0.00000 -0.00556 -0.00554 2.10286 A16 2.09294 -0.00033 0.00000 -0.00565 -0.00560 2.08734 A17 1.61179 -0.00010 0.00000 0.00503 0.00485 1.61665 A18 1.42637 -0.00007 0.00000 0.01782 0.01782 1.44419 A19 2.01483 0.00033 0.00000 0.00905 0.00900 2.02383 A20 1.42899 -0.00009 0.00000 -0.01161 -0.01146 1.41752 A21 1.74831 -0.00014 0.00000 -0.00331 -0.00328 1.74503 A22 2.20996 0.00004 0.00000 -0.00397 -0.00414 2.20582 A23 1.92472 -0.00001 0.00000 -0.00068 -0.00063 1.92409 A24 1.87478 -0.00036 0.00000 -0.00110 -0.00110 1.87367 A25 1.97773 0.00063 0.00000 0.00387 0.00380 1.98153 A26 1.85489 0.00008 0.00000 -0.00067 -0.00068 1.85421 A27 1.92121 -0.00049 0.00000 -0.00158 -0.00165 1.91956 A28 1.90579 0.00013 0.00000 -0.00010 0.00002 1.90581 A29 1.98011 0.00031 0.00000 0.00185 0.00178 1.98189 A30 1.87254 -0.00018 0.00000 -0.00085 -0.00082 1.87172 A31 1.92283 0.00007 0.00000 0.00175 0.00176 1.92459 A32 1.90364 0.00017 0.00000 0.00129 0.00138 1.90502 A33 1.92328 -0.00041 0.00000 -0.00332 -0.00336 1.91992 A34 1.85655 0.00003 0.00000 -0.00081 -0.00082 1.85573 A35 1.87722 0.00003 0.00000 -0.00300 -0.00332 1.87391 A36 1.75344 0.00029 0.00000 -0.01151 -0.01148 1.74196 A37 1.27884 -0.00006 0.00000 0.02220 0.02230 1.30114 A38 2.31941 -0.00012 0.00000 -0.00443 -0.00500 2.31441 A39 1.59023 0.00029 0.00000 -0.01945 -0.01939 1.57084 A40 2.20025 0.00032 0.00000 -0.00140 -0.00126 2.19898 A41 2.09672 0.00013 0.00000 0.00422 0.00409 2.10080 A42 1.86835 -0.00045 0.00000 -0.00190 -0.00186 1.86648 A43 1.87059 0.00027 0.00000 0.00643 0.00615 1.87674 A44 1.71723 0.00004 0.00000 0.01382 0.01389 1.73112 A45 2.31199 0.00000 0.00000 0.00640 0.00572 2.31771 A46 1.31978 -0.00023 0.00000 -0.01287 -0.01264 1.30714 A47 1.53063 0.00002 0.00000 0.02511 0.02516 1.55578 A48 2.20231 0.00026 0.00000 -0.00348 -0.00336 2.19896 A49 1.86662 0.00017 0.00000 0.00178 0.00170 1.86832 A50 2.10958 -0.00042 0.00000 -0.00789 -0.00811 2.10147 A51 1.88299 0.00008 0.00000 0.00082 0.00079 1.88377 A52 1.90261 0.00029 0.00000 0.00092 0.00091 1.90351 A53 2.35414 -0.00019 0.00000 -0.00058 -0.00057 2.35356 A54 2.02642 -0.00010 0.00000 -0.00032 -0.00031 2.02611 A55 1.90398 -0.00009 0.00000 -0.00138 -0.00136 1.90262 A56 2.35305 0.00004 0.00000 0.00098 0.00097 2.35402 A57 2.02615 0.00005 0.00000 0.00041 0.00040 2.02655 D1 0.00505 -0.00003 0.00000 -0.00694 -0.00696 -0.00190 D2 -2.96611 0.00007 0.00000 -0.00811 -0.00803 -2.97413 D3 2.97445 0.00000 0.00000 -0.00310 -0.00320 2.97125 D4 0.00329 0.00009 0.00000 -0.00427 -0.00427 -0.00098 D5 0.02094 0.00004 0.00000 0.00152 0.00152 0.02246 D6 -2.71465 -0.00007 0.00000 0.00296 0.00293 -2.71172 D7 1.77662 -0.00003 0.00000 0.00088 0.00089 1.77751 D8 1.33123 0.00030 0.00000 0.00918 0.00928 1.34051 D9 -2.94755 0.00002 0.00000 -0.00258 -0.00249 -2.95004 D10 0.60005 -0.00008 0.00000 -0.00114 -0.00109 0.59896 D11 -1.19187 -0.00005 0.00000 -0.00322 -0.00312 -1.19499 D12 -1.63726 0.00029 0.00000 0.00507 0.00527 -1.63199 D13 2.94368 -0.00018 0.00000 0.00345 0.00328 2.94696 D14 -0.60047 0.00007 0.00000 -0.00071 -0.00074 -0.60121 D15 1.19985 -0.00021 0.00000 -0.00256 -0.00266 1.19719 D16 1.62865 -0.00001 0.00000 0.00407 0.00384 1.63249 D17 -0.02649 -0.00006 0.00000 0.00192 0.00186 -0.02463 D18 2.71255 0.00020 0.00000 -0.00224 -0.00217 2.71038 D19 -1.77033 -0.00008 0.00000 -0.00408 -0.00408 -1.77441 D20 -1.34153 0.00012 0.00000 0.00254 0.00242 -1.33911 D21 -2.74187 -0.00025 0.00000 0.01062 0.01068 -2.73119 D22 1.52706 -0.00013 0.00000 0.01238 0.01243 1.53949 D23 -0.57939 -0.00044 0.00000 0.01087 0.01081 -0.56858 D24 0.78669 -0.00017 0.00000 0.01345 0.01345 0.80014 D25 -1.22757 -0.00005 0.00000 0.01521 0.01520 -1.21237 D26 2.94916 -0.00036 0.00000 0.01370 0.01358 2.96275 D27 -1.00856 0.00000 0.00000 0.00413 0.00401 -1.00455 D28 -3.02282 0.00011 0.00000 0.00589 0.00576 -3.01706 D29 1.15391 -0.00020 0.00000 0.00437 0.00414 1.15805 D30 -0.89469 -0.00030 0.00000 -0.01612 -0.01616 -0.91085 D31 -2.90894 -0.00018 0.00000 -0.01436 -0.01441 -2.92335 D32 1.26779 -0.00049 0.00000 -0.01588 -0.01603 1.25176 D33 0.99285 0.00097 0.00000 0.03648 0.03643 1.02928 D34 2.94388 0.00060 0.00000 0.02864 0.02865 2.97253 D35 -1.11728 0.00063 0.00000 0.03846 0.03843 -1.07885 D36 0.83376 0.00027 0.00000 0.03063 0.03064 0.86440 D37 0.56820 0.00003 0.00000 0.01198 0.01200 0.58020 D38 -1.53549 -0.00026 0.00000 0.00980 0.00974 -1.52575 D39 2.73369 -0.00023 0.00000 0.01033 0.01025 2.74395 D40 -2.95525 0.00022 0.00000 0.00499 0.00510 -2.95015 D41 1.22425 -0.00006 0.00000 0.00282 0.00283 1.22709 D42 -0.78975 -0.00003 0.00000 0.00334 0.00335 -0.78640 D43 -1.15445 0.00032 0.00000 0.00956 0.00974 -1.14471 D44 3.02505 0.00003 0.00000 0.00739 0.00748 3.03253 D45 1.01104 0.00006 0.00000 0.00791 0.00799 1.01904 D46 -1.22521 0.00038 0.00000 -0.00595 -0.00582 -1.23103 D47 2.95429 0.00010 0.00000 -0.00813 -0.00809 2.94620 D48 0.94028 0.00013 0.00000 -0.00760 -0.00757 0.93271 D49 -1.07821 0.00001 0.00000 0.03526 0.03529 -1.04292 D50 -3.01088 -0.00027 0.00000 0.02623 0.02621 -2.98467 D51 1.03300 -0.00037 0.00000 0.03012 0.03015 1.06315 D52 -0.89967 -0.00065 0.00000 0.02108 0.02107 -0.87860 D53 0.00879 -0.00006 0.00000 -0.01645 -0.01648 -0.00769 D54 2.09481 0.00004 0.00000 -0.01544 -0.01541 2.07939 D55 -2.15646 -0.00006 0.00000 -0.01756 -0.01751 -2.17398 D56 2.17318 0.00001 0.00000 -0.01572 -0.01580 2.15738 D57 -2.02399 0.00010 0.00000 -0.01471 -0.01473 -2.03872 D58 0.00793 0.00000 0.00000 -0.01683 -0.01683 -0.00891 D59 -2.08002 -0.00010 0.00000 -0.01749 -0.01756 -2.09758 D60 0.00599 -0.00001 0.00000 -0.01648 -0.01648 -0.01049 D61 2.03791 -0.00011 0.00000 -0.01859 -0.01858 2.01932 D62 0.04713 -0.00003 0.00000 -0.03946 -0.03952 0.00761 D63 0.07990 -0.00002 0.00000 -0.06233 -0.06248 0.01743 D64 -1.74594 0.00008 0.00000 -0.04310 -0.04310 -1.78905 D65 1.87460 0.00019 0.00000 -0.02073 -0.02077 1.85383 D66 0.06428 -0.00030 0.00000 -0.05844 -0.05834 0.00594 D67 0.09706 -0.00029 0.00000 -0.08131 -0.08130 0.01576 D68 -1.72879 -0.00019 0.00000 -0.06208 -0.06192 -1.79071 D69 1.89175 -0.00008 0.00000 -0.03972 -0.03959 1.85217 D70 1.82681 -0.00016 0.00000 -0.02748 -0.02754 1.79926 D71 1.85958 -0.00015 0.00000 -0.05035 -0.05050 1.80908 D72 0.03374 -0.00006 0.00000 -0.03112 -0.03113 0.00261 D73 -2.62891 0.00006 0.00000 -0.00876 -0.00879 -2.63770 D74 -1.82447 -0.00017 0.00000 -0.02439 -0.02441 -1.84888 D75 -1.79169 -0.00016 0.00000 -0.04725 -0.04737 -1.83907 D76 2.66565 -0.00007 0.00000 -0.02803 -0.02800 2.63765 D77 0.00300 0.00005 0.00000 -0.00566 -0.00566 -0.00266 D78 -1.94813 -0.00009 0.00000 0.00748 0.00765 -1.94048 D79 1.20103 -0.00008 0.00000 0.00256 0.00269 1.20371 D80 -2.36197 0.00007 0.00000 0.01339 0.01355 -2.34842 D81 0.78719 0.00008 0.00000 0.00847 0.00859 0.79578 D82 2.67783 -0.00002 0.00000 -0.00004 0.00001 2.67784 D83 -0.45620 0.00000 0.00000 -0.00495 -0.00495 -0.46115 D84 0.00975 -0.00009 0.00000 -0.00110 -0.00117 0.00858 D85 -3.12427 -0.00007 0.00000 -0.00601 -0.00613 -3.13041 D86 1.92104 0.00036 0.00000 0.02341 0.02330 1.94434 D87 -1.21772 0.00022 0.00000 0.02016 0.02010 -1.19762 D88 2.32320 0.00006 0.00000 0.02762 0.02746 2.35066 D89 -0.81556 -0.00008 0.00000 0.02437 0.02426 -0.79130 D90 -0.01484 0.00001 0.00000 0.01068 0.01075 -0.00408 D91 3.12959 -0.00013 0.00000 0.00743 0.00755 3.13715 D92 -2.70821 -0.00010 0.00000 0.03035 0.03022 -2.67799 D93 0.43622 -0.00024 0.00000 0.02709 0.02703 0.46324 D94 -0.01903 0.00009 0.00000 0.00777 0.00790 -0.01113 D95 3.11659 0.00007 0.00000 0.01165 0.01181 3.12840 D96 0.02093 -0.00006 0.00000 -0.01136 -0.01147 0.00946 D97 -3.12291 0.00005 0.00000 -0.00879 -0.00894 -3.13184 Item Value Threshold Converged? Maximum Force 0.006204 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.092766 0.001800 NO RMS Displacement 0.020744 0.001200 NO Predicted change in Energy=-1.606277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121746 0.692033 -0.770302 2 1 0 2.740899 1.246487 -1.490071 3 6 0 2.117273 -0.704836 -0.770944 4 1 0 2.731266 -1.263045 -1.492132 5 6 0 1.177784 1.352774 0.016513 6 1 0 1.025843 2.439268 -0.089130 7 6 0 1.168861 -1.359305 0.017036 8 1 0 1.005887 -2.443746 -0.089598 9 6 0 0.754067 0.759631 1.315301 10 1 0 -0.261795 1.143731 1.605292 11 1 0 1.467889 1.131216 2.103050 12 6 0 0.754701 -0.762587 1.317304 13 1 0 1.477320 -1.130693 2.098771 14 1 0 -0.258005 -1.147115 1.617281 15 6 0 -0.476310 0.708046 -1.233794 16 1 0 -0.112262 1.353489 -2.036381 17 6 0 -0.475042 -0.701978 -1.239326 18 1 0 -0.107423 -1.340968 -2.046695 19 8 0 -2.276900 -0.005596 0.115926 20 6 0 -1.619528 1.137375 -0.383011 21 6 0 -1.614414 -1.142589 -0.389516 22 8 0 -2.084839 2.214180 -0.045850 23 8 0 -2.072204 -2.223704 -0.055811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099471 0.000000 3 C 1.396877 2.171109 0.000000 4 H 2.171379 2.509551 1.099408 0.000000 5 C 1.395250 2.173574 2.395097 3.395855 0.000000 6 H 2.172056 2.515309 3.397275 4.310917 1.102142 7 C 2.394970 3.396001 1.395968 2.174389 2.712093 8 H 3.397295 4.311544 2.173297 2.517557 3.801890 9 C 2.494966 3.471979 2.890573 3.985250 1.489363 10 H 3.395401 4.313699 3.837142 4.934068 2.154136 11 H 2.979356 3.813707 3.471689 4.500438 2.118227 12 C 2.888396 3.982803 2.494137 3.471340 2.519089 13 H 3.459652 4.486357 2.970884 3.805849 3.254708 14 H 3.840083 4.937448 3.397230 4.314815 3.297482 15 C 2.639124 3.272007 2.989505 3.773657 2.171398 16 H 2.651654 2.906962 3.287683 3.902321 2.424581 17 C 2.984386 3.768510 2.634291 3.264831 2.920782 18 H 3.275892 3.888148 2.642249 2.893401 3.628337 19 O 4.540944 5.415278 4.536984 5.408212 3.713474 20 C 3.787539 4.500089 4.184246 5.091323 2.833896 21 C 4.179681 5.087992 3.776586 4.484998 3.766705 22 O 4.531790 5.129323 5.167608 6.113731 3.374999 23 O 5.157639 6.104530 4.513324 5.104822 4.833099 6 7 8 9 10 6 H 0.000000 7 C 3.802746 0.000000 8 H 4.883055 1.101791 0.000000 9 C 2.206234 2.519412 3.506961 0.000000 10 H 2.491484 3.291583 4.165292 1.124101 0.000000 11 H 2.590764 3.262448 4.219183 1.126129 1.799924 12 C 3.507628 1.489395 2.206527 1.522220 2.179507 13 H 4.211337 2.116844 2.595248 2.170310 2.905348 14 H 4.173997 2.154473 2.488395 2.179716 2.290881 15 C 2.562001 2.923201 3.666045 2.830967 2.880321 16 H 2.503195 3.635525 4.411260 3.512401 3.650773 17 C 3.666474 2.170931 2.559059 3.189534 3.397641 18 H 4.405285 2.426566 2.507151 4.056809 4.419793 19 O 4.114307 3.703454 4.094325 3.348258 2.756776 20 C 2.962985 3.764114 4.450092 2.942942 2.407661 21 C 4.459921 2.821147 2.940908 3.483467 3.322063 22 O 3.119116 4.833251 5.590240 3.468116 2.682466 23 O 5.598421 3.355144 3.086131 4.332210 4.168509 11 12 13 14 15 11 H 0.000000 12 C 2.170835 0.000000 13 H 2.261933 1.126219 0.000000 14 H 2.899220 1.124020 1.800959 0.000000 15 C 3.885037 3.191591 4.278273 3.408505 0.000000 16 H 4.436347 4.059139 5.079115 4.429843 1.092370 17 C 4.278675 2.837657 3.890810 2.899216 1.410035 18 H 5.080717 3.520550 4.443029 3.672189 2.235027 19 O 4.389128 3.347678 4.392229 2.762801 2.360752 20 C 3.963923 3.483948 4.570978 3.327734 1.488321 21 C 4.569865 2.944545 3.968694 2.422210 2.330866 22 O 4.290974 4.333858 5.336343 4.171527 2.503401 23 O 5.333707 3.465790 4.293718 2.692508 3.539729 16 17 18 19 20 16 H 0.000000 17 C 2.234245 0.000000 18 H 2.694481 1.093297 0.000000 19 O 3.341436 2.359734 3.341672 0.000000 20 C 2.247707 2.329450 3.346115 1.409773 0.000000 21 C 3.346495 1.488114 2.248692 1.409649 2.279979 22 O 2.931564 3.538334 4.533501 2.233935 1.220534 23 O 4.534351 2.503454 2.933122 2.234143 3.407173 21 22 23 21 C 0.000000 22 O 3.406950 0.000000 23 O 1.220549 4.437914 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 -2.308378 -0.697895 -0.663634 2 1 0 -2.918941 -1.251840 -1.391091 3 6 0 -2.306729 0.698978 -0.660872 4 1 0 -2.914372 1.257704 -1.387021 5 6 0 -1.371253 -1.358650 0.131301 6 1 0 -1.216029 -2.444579 0.024622 7 6 0 -1.367831 1.353431 0.138434 8 1 0 -1.205963 2.438452 0.036096 9 6 0 -0.962173 -0.767811 1.435818 10 1 0 0.051416 -1.150580 1.735364 11 1 0 -1.683337 -1.142732 2.215256 12 6 0 -0.965912 0.754393 1.441474 13 1 0 -1.697306 1.119157 2.216316 14 1 0 0.042861 1.140219 1.752819 15 6 0 0.294353 -0.707585 -1.100298 16 1 0 -0.060080 -1.351807 -1.908153 17 6 0 0.290285 0.702443 -1.102454 18 1 0 -0.070271 1.342652 -1.912040 19 8 0 2.079460 0.006385 0.269662 20 6 0 1.429592 -1.136686 -0.238786 21 6 0 1.419926 1.143272 -0.239863 22 8 0 1.893578 -2.213373 0.100576 23 8 0 1.872055 2.224489 0.101151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198001 0.8812834 0.6756156 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5638666028 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504067382589E-01 A.U. after 19 cycles Convg = 0.4265D-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 -0.000647565 -0.000041567 0.000466138 2 1 -0.000021562 0.000012736 0.000028334 3 6 -0.001191721 -0.000222143 0.000836173 4 1 -0.000004454 -0.000020206 0.000054549 5 6 0.000583950 -0.000556380 -0.000789602 6 1 -0.000107203 0.000020832 0.000016591 7 6 0.001138590 0.001201782 -0.001359155 8 1 0.000004624 -0.000234857 0.000046741 9 6 -0.000094359 -0.000090430 0.000188609 10 1 0.000045719 0.000053862 0.000079056 11 1 0.000067790 -0.000080371 -0.000006672 12 6 -0.000005664 0.000069054 0.000147047 13 1 -0.000063887 0.000006858 0.000077858 14 1 -0.000005490 -0.000012218 -0.000047657 15 6 -0.000033861 -0.000123211 0.000132345 16 1 0.000151697 0.000068131 -0.000052072 17 6 0.000385680 -0.000680032 -0.000082734 18 1 -0.000112589 0.000317517 0.000393585 19 8 0.000123075 0.000030136 0.000175552 20 6 -0.000034073 -0.000031993 -0.000049609 21 6 -0.000072299 0.000290327 -0.000106664 22 8 -0.000043287 -0.000004989 -0.000044457 23 8 -0.000063111 0.000027161 -0.000103954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359155 RMS 0.000380313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001494138 RMS 0.000152864 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 17 18 19 26 27 29 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 --- -0.05962 0.00078 0.00237 0.00538 0.00634 Eigenvalues --- 0.00824 0.00994 0.01148 0.01303 0.01444 Eigenvalues --- 0.01551 0.01727 0.02070 0.02236 0.02506 Eigenvalues --- 0.02552 0.02698 0.03062 0.03289 0.03339 Eigenvalues --- 0.03500 0.03825 0.05057 0.05165 0.05251 Eigenvalues --- 0.06027 0.06371 0.06402 0.06714 0.07306 Eigenvalues --- 0.07590 0.10073 0.10103 0.10188 0.10671 Eigenvalues --- 0.11741 0.14541 0.15899 0.16776 0.23081 Eigenvalues --- 0.24187 0.25475 0.25959 0.26367 0.29657 Eigenvalues --- 0.30062 0.30820 0.32200 0.32294 0.34051 Eigenvalues --- 0.34410 0.36313 0.36593 0.36755 0.37313 Eigenvalues --- 0.39595 0.41144 0.44691 0.49205 0.58407 Eigenvalues --- 0.70004 1.18799 1.19592 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.43306 -0.42924 -0.24030 -0.22711 -0.21420 R14 D76 D73 D92 D83 1 -0.18541 -0.14129 0.13766 0.13552 -0.13539 RFO step: Lambda0=3.899361077D-10 Lambda=-3.45893400D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00919240 RMS(Int)= 0.00005835 Iteration 2 RMS(Cart)= 0.00005476 RMS(Int)= 0.00002707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 -0.00002 0.00000 0.00007 0.00007 2.07777 R2 2.63971 -0.00027 0.00000 0.00016 0.00013 2.63985 R3 2.63664 -0.00091 0.00000 -0.00287 -0.00288 2.63376 R4 2.07758 -0.00003 0.00000 0.00023 0.00023 2.07781 R5 2.63800 -0.00149 0.00000 -0.00518 -0.00520 2.63280 R6 2.08275 0.00008 0.00000 0.00040 0.00044 2.08318 R7 2.81449 0.00013 0.00000 0.00099 0.00100 2.81549 R8 4.10335 -0.00011 0.00000 -0.00009 -0.00013 4.10321 R9 4.58179 -0.00002 0.00000 0.00493 0.00493 4.58672 R10 4.84148 -0.00008 0.00000 -0.00055 -0.00054 4.84094 R11 2.08208 0.00027 0.00000 0.00154 0.00157 2.08365 R12 2.81455 0.00014 0.00000 0.00126 0.00127 2.81582 R13 4.10246 -0.00011 0.00000 -0.00085 -0.00088 4.10159 R14 4.58554 -0.00018 0.00000 -0.00763 -0.00763 4.57792 R15 4.83592 -0.00003 0.00000 0.00325 0.00325 4.83917 R16 2.12424 0.00000 0.00000 -0.00014 -0.00014 2.12411 R17 2.12808 0.00001 0.00000 0.00008 0.00008 2.12815 R18 2.87658 -0.00024 0.00000 -0.00061 -0.00058 2.87600 R19 2.12825 0.00001 0.00000 -0.00010 -0.00010 2.12814 R20 2.12409 0.00000 0.00000 -0.00003 -0.00003 2.12406 R21 2.06428 0.00007 0.00000 0.00070 0.00074 2.06502 R22 2.66458 -0.00019 0.00000 -0.00040 -0.00041 2.66417 R23 2.81252 -0.00002 0.00000 -0.00057 -0.00057 2.81195 R24 2.06603 -0.00045 0.00000 -0.00278 -0.00275 2.06328 R25 2.81213 -0.00005 0.00000 0.00038 0.00037 2.81250 R26 2.66408 -0.00009 0.00000 -0.00033 -0.00033 2.66375 R27 2.66385 -0.00001 0.00000 -0.00004 -0.00005 2.66381 R28 2.30647 0.00000 0.00000 0.00001 0.00001 2.30649 R29 2.30650 -0.00003 0.00000 0.00001 0.00001 2.30651 A1 2.10110 0.00000 0.00000 0.00006 0.00006 2.10116 A2 2.10755 -0.00007 0.00000 0.00037 0.00037 2.10792 A3 2.06196 0.00007 0.00000 -0.00050 -0.00050 2.06146 A4 2.10162 -0.00006 0.00000 -0.00072 -0.00072 2.10091 A5 2.06093 0.00020 0.00000 0.00093 0.00092 2.06185 A6 2.10792 -0.00014 0.00000 -0.00007 -0.00006 2.10785 A7 2.10140 0.00013 0.00000 0.00261 0.00259 2.10399 A8 2.08937 -0.00004 0.00000 0.00023 0.00026 2.08963 A9 1.62087 -0.00012 0.00000 -0.00547 -0.00549 1.61538 A10 1.45316 -0.00008 0.00000 -0.01170 -0.01169 1.44147 A11 2.02302 -0.00008 0.00000 -0.00227 -0.00226 2.02076 A12 1.41537 -0.00002 0.00000 0.00623 0.00626 1.42163 A13 1.73875 0.00015 0.00000 0.00471 0.00470 1.74345 A14 2.19827 0.00017 0.00000 0.00585 0.00578 2.20406 A15 2.10286 0.00007 0.00000 0.00057 0.00054 2.10340 A16 2.08734 0.00003 0.00000 0.00171 0.00173 2.08907 A17 1.61665 -0.00005 0.00000 0.00354 0.00352 1.62017 A18 1.44419 -0.00001 0.00000 0.00870 0.00871 1.45290 A19 2.02383 -0.00011 0.00000 -0.00275 -0.00275 2.02108 A20 1.41752 0.00003 0.00000 -0.00263 -0.00263 1.41490 A21 1.74503 0.00013 0.00000 -0.00411 -0.00413 1.74091 A22 2.20582 0.00004 0.00000 -0.00523 -0.00530 2.20052 A23 1.92409 0.00004 0.00000 -0.00021 -0.00020 1.92389 A24 1.87367 0.00008 0.00000 -0.00080 -0.00080 1.87288 A25 1.98153 -0.00017 0.00000 -0.00022 -0.00024 1.98129 A26 1.85421 -0.00003 0.00000 0.00111 0.00111 1.85531 A27 1.91956 0.00011 0.00000 0.00115 0.00114 1.92069 A28 1.90581 -0.00004 0.00000 -0.00101 -0.00098 1.90483 A29 1.98189 -0.00008 0.00000 -0.00090 -0.00092 1.98097 A30 1.87172 0.00006 0.00000 0.00164 0.00165 1.87337 A31 1.92459 0.00000 0.00000 -0.00067 -0.00066 1.92393 A32 1.90502 -0.00004 0.00000 -0.00005 -0.00002 1.90499 A33 1.91992 0.00007 0.00000 0.00091 0.00090 1.92082 A34 1.85573 -0.00003 0.00000 -0.00093 -0.00094 1.85479 A35 1.87391 -0.00004 0.00000 0.00166 0.00160 1.87550 A36 1.74196 0.00000 0.00000 -0.00903 -0.00900 1.73296 A37 1.30114 0.00002 0.00000 0.00852 0.00855 1.30969 A38 2.31441 -0.00001 0.00000 0.00180 0.00165 2.31606 A39 1.57084 -0.00003 0.00000 -0.01493 -0.01489 1.55595 A40 2.19898 -0.00006 0.00000 -0.00102 -0.00097 2.19801 A41 2.10080 -0.00003 0.00000 0.00134 0.00130 2.10210 A42 1.86648 0.00010 0.00000 0.00168 0.00168 1.86817 A43 1.87674 -0.00009 0.00000 -0.00205 -0.00213 1.87461 A44 1.73112 0.00014 0.00000 0.01136 0.01139 1.74251 A45 2.31771 -0.00002 0.00000 -0.00200 -0.00213 2.31559 A46 1.30714 0.00004 0.00000 -0.00695 -0.00694 1.30020 A47 1.55578 0.00012 0.00000 0.01544 0.01547 1.57126 A48 2.19896 -0.00005 0.00000 -0.00116 -0.00113 2.19783 A49 1.86832 -0.00008 0.00000 -0.00187 -0.00186 1.86646 A50 2.10147 0.00009 0.00000 0.00055 0.00051 2.10198 A51 1.88377 -0.00006 0.00000 -0.00041 -0.00042 1.88336 A52 1.90351 -0.00003 0.00000 -0.00056 -0.00056 1.90296 A53 2.35356 0.00002 0.00000 0.00024 0.00024 2.35380 A54 2.02611 0.00000 0.00000 0.00032 0.00032 2.02642 A55 1.90262 0.00008 0.00000 0.00114 0.00114 1.90376 A56 2.35402 -0.00004 0.00000 -0.00069 -0.00069 2.35333 A57 2.02655 -0.00004 0.00000 -0.00045 -0.00045 2.02610 D1 -0.00190 0.00001 0.00000 0.00123 0.00124 -0.00067 D2 -2.97413 -0.00004 0.00000 0.00026 0.00028 -2.97385 D3 2.97125 0.00003 0.00000 0.00083 0.00081 2.97206 D4 -0.00098 -0.00002 0.00000 -0.00014 -0.00014 -0.00112 D5 0.02246 0.00003 0.00000 0.00078 0.00079 0.02325 D6 -2.71172 0.00006 0.00000 -0.00032 -0.00033 -2.71205 D7 1.77751 -0.00004 0.00000 -0.00258 -0.00258 1.77493 D8 1.34051 -0.00007 0.00000 0.00004 0.00006 1.34057 D9 -2.95004 0.00000 0.00000 0.00121 0.00125 -2.94879 D10 0.59896 0.00003 0.00000 0.00012 0.00013 0.59909 D11 -1.19499 -0.00007 0.00000 -0.00215 -0.00212 -1.19711 D12 -1.63199 -0.00010 0.00000 0.00047 0.00052 -1.63148 D13 2.94696 0.00004 0.00000 0.00390 0.00387 2.95083 D14 -0.60121 -0.00001 0.00000 0.00193 0.00192 -0.59929 D15 1.19719 0.00011 0.00000 -0.00046 -0.00049 1.19670 D16 1.63249 0.00003 0.00000 0.00162 0.00158 1.63407 D17 -0.02463 -0.00001 0.00000 0.00299 0.00298 -0.02165 D18 2.71038 -0.00006 0.00000 0.00102 0.00103 2.71141 D19 -1.77441 0.00006 0.00000 -0.00137 -0.00138 -1.77578 D20 -1.33911 -0.00002 0.00000 0.00071 0.00069 -1.33842 D21 -2.73119 0.00002 0.00000 -0.00327 -0.00325 -2.73444 D22 1.53949 -0.00001 0.00000 -0.00403 -0.00402 1.53547 D23 -0.56858 0.00008 0.00000 -0.00208 -0.00209 -0.57067 D24 0.80014 0.00000 0.00000 -0.00539 -0.00539 0.79475 D25 -1.21237 -0.00003 0.00000 -0.00616 -0.00616 -1.21853 D26 2.96275 0.00006 0.00000 -0.00420 -0.00423 2.95852 D27 -1.00455 -0.00004 0.00000 -0.00683 -0.00683 -1.01138 D28 -3.01706 -0.00007 0.00000 -0.00759 -0.00760 -3.02466 D29 1.15805 0.00002 0.00000 -0.00564 -0.00567 1.15239 D30 -0.91085 -0.00001 0.00000 -0.01558 -0.01561 -0.92646 D31 -2.92335 -0.00004 0.00000 -0.01635 -0.01638 -2.93974 D32 1.25176 0.00005 0.00000 -0.01439 -0.01445 1.23731 D33 1.02928 -0.00014 0.00000 0.01653 0.01655 1.04583 D34 2.97253 -0.00005 0.00000 0.01524 0.01525 2.98778 D35 -1.07885 -0.00009 0.00000 0.01679 0.01680 -1.06205 D36 0.86440 0.00000 0.00000 0.01550 0.01550 0.87990 D37 0.58020 -0.00004 0.00000 -0.00427 -0.00426 0.57594 D38 -1.52575 0.00001 0.00000 -0.00479 -0.00480 -1.53055 D39 2.74395 0.00000 0.00000 -0.00425 -0.00426 2.73968 D40 -2.95015 -0.00005 0.00000 -0.00546 -0.00544 -2.95559 D41 1.22709 0.00000 0.00000 -0.00598 -0.00598 1.22110 D42 -0.78640 -0.00001 0.00000 -0.00544 -0.00544 -0.79185 D43 -1.14471 -0.00006 0.00000 -0.00642 -0.00638 -1.15109 D44 3.03253 -0.00002 0.00000 -0.00694 -0.00693 3.02560 D45 1.01904 -0.00002 0.00000 -0.00640 -0.00639 1.01265 D46 -1.23103 -0.00008 0.00000 -0.01449 -0.01444 -1.24547 D47 2.94620 -0.00003 0.00000 -0.01501 -0.01498 2.93122 D48 0.93271 -0.00003 0.00000 -0.01447 -0.01444 0.91827 D49 -1.04292 0.00006 0.00000 0.01613 0.01612 -1.02680 D50 -2.98467 0.00012 0.00000 0.01421 0.01420 -2.97047 D51 1.06315 0.00010 0.00000 0.01806 0.01805 1.08120 D52 -0.87860 0.00016 0.00000 0.01614 0.01614 -0.86247 D53 -0.00769 0.00002 0.00000 0.00409 0.00409 -0.00360 D54 2.07939 0.00002 0.00000 0.00557 0.00558 2.08497 D55 -2.17398 0.00001 0.00000 0.00493 0.00494 -2.16904 D56 2.15738 0.00004 0.00000 0.00454 0.00453 2.16190 D57 -2.03872 0.00004 0.00000 0.00602 0.00601 -2.03271 D58 -0.00891 0.00003 0.00000 0.00538 0.00538 -0.00353 D59 -2.09758 0.00004 0.00000 0.00596 0.00594 -2.09163 D60 -0.01049 0.00005 0.00000 0.00743 0.00743 -0.00306 D61 2.01932 0.00004 0.00000 0.00679 0.00679 2.02612 D62 0.00761 -0.00003 0.00000 -0.01856 -0.01856 -0.01095 D63 0.01743 -0.00003 0.00000 -0.02712 -0.02710 -0.00967 D64 -1.78905 -0.00001 0.00000 -0.01226 -0.01225 -1.80129 D65 1.85383 0.00005 0.00000 -0.00740 -0.00739 1.84644 D66 0.00594 -0.00001 0.00000 -0.02906 -0.02908 -0.02314 D67 0.01576 -0.00001 0.00000 -0.03762 -0.03762 -0.02186 D68 -1.79071 0.00001 0.00000 -0.02276 -0.02276 -1.81348 D69 1.85217 0.00008 0.00000 -0.01789 -0.01791 1.83426 D70 1.79926 -0.00006 0.00000 -0.01433 -0.01434 1.78492 D71 1.80908 -0.00006 0.00000 -0.02289 -0.02288 1.78620 D72 0.00261 -0.00004 0.00000 -0.00803 -0.00803 -0.00542 D73 -2.63770 0.00003 0.00000 -0.00316 -0.00317 -2.64087 D74 -1.84888 -0.00005 0.00000 -0.00979 -0.00979 -1.85867 D75 -1.83907 -0.00006 0.00000 -0.01834 -0.01833 -1.85739 D76 2.63765 -0.00004 0.00000 -0.00348 -0.00347 2.63417 D77 -0.00266 0.00003 0.00000 0.00138 0.00138 -0.00128 D78 -1.94048 0.00003 0.00000 0.00106 0.00110 -1.93938 D79 1.20371 0.00003 0.00000 -0.00061 -0.00058 1.20313 D80 -2.34842 0.00001 0.00000 0.00377 0.00382 -2.34460 D81 0.79578 0.00001 0.00000 0.00211 0.00214 0.79792 D82 2.67784 0.00000 0.00000 0.00322 0.00324 2.68108 D83 -0.46115 0.00000 0.00000 0.00155 0.00156 -0.45959 D84 0.00858 0.00001 0.00000 -0.00019 -0.00021 0.00837 D85 -3.13041 0.00002 0.00000 -0.00186 -0.00189 -3.13230 D86 1.94434 -0.00013 0.00000 -0.00046 -0.00051 1.94383 D87 -1.19762 -0.00012 0.00000 -0.00091 -0.00095 -1.19857 D88 2.35066 -0.00006 0.00000 0.00161 0.00159 2.35224 D89 -0.79130 -0.00005 0.00000 0.00116 0.00115 -0.79015 D90 -0.00408 -0.00006 0.00000 -0.00215 -0.00213 -0.00621 D91 3.13715 -0.00005 0.00000 -0.00260 -0.00257 3.13457 D92 -2.67799 0.00005 0.00000 0.00293 0.00291 -2.67507 D93 0.46324 0.00006 0.00000 0.00248 0.00247 0.46572 D94 -0.01113 -0.00005 0.00000 -0.00115 -0.00112 -0.01225 D95 3.12840 -0.00005 0.00000 0.00017 0.00021 3.12861 D96 0.00946 0.00007 0.00000 0.00202 0.00200 0.01146 D97 -3.13184 0.00006 0.00000 0.00238 0.00234 -3.12950 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.034175 0.001800 NO RMS Displacement 0.009194 0.001200 NO Predicted change in Energy=-1.748160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116641 0.699116 -0.768720 2 1 0 2.731982 1.258267 -1.488182 3 6 0 2.118518 -0.697823 -0.772875 4 1 0 2.734976 -1.250800 -1.496176 5 6 0 1.171532 1.352243 0.020370 6 1 0 1.011229 2.438196 -0.080806 7 6 0 1.176598 -1.358410 0.012916 8 1 0 1.021197 -2.444783 -0.093950 9 6 0 0.752239 0.753503 1.318632 10 1 0 -0.263596 1.134603 1.612371 11 1 0 1.468291 1.123644 2.105092 12 6 0 0.757653 -0.768400 1.315480 13 1 0 1.478693 -1.136851 2.098164 14 1 0 -0.254330 -1.158057 1.611181 15 6 0 -0.472866 0.700945 -1.239163 16 1 0 -0.101916 1.337923 -2.045875 17 6 0 -0.477269 -0.708858 -1.233571 18 1 0 -0.114948 -1.353815 -2.036607 19 8 0 -2.277026 0.008603 0.115376 20 6 0 -1.613791 1.143869 -0.392811 21 6 0 -1.620645 -1.135567 -0.381700 22 8 0 -2.072643 2.226003 -0.063934 23 8 0 -2.085703 -2.211485 -0.041301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099508 0.000000 3 C 1.396947 2.171241 0.000000 4 H 2.171107 2.509082 1.099531 0.000000 5 C 1.393725 2.172456 2.393489 3.394128 0.000000 6 H 2.172455 2.516730 3.397008 4.310832 1.102374 7 C 2.393335 3.394041 1.393218 2.171976 2.710668 8 H 3.396972 4.310829 2.171848 2.515725 3.801721 9 C 2.494311 3.471653 2.889198 3.983920 1.489892 10 H 3.394815 4.313028 3.836880 4.934029 2.154397 11 H 2.976471 3.811385 3.467453 4.495732 2.118110 12 C 2.888658 3.983199 2.493625 3.471013 2.519074 13 H 3.463637 4.491013 2.974052 3.809266 3.256864 14 H 3.838558 4.935862 3.394989 4.312797 3.296266 15 C 2.631894 3.262464 2.981484 3.763723 2.171326 16 H 2.638407 2.889350 3.270339 3.879641 2.427188 17 C 2.987783 3.772757 2.636375 3.268208 2.922165 18 H 3.286647 3.902403 2.648719 2.902541 3.634409 19 O 4.534616 5.405851 4.539695 5.413258 3.702289 20 C 3.775610 4.483153 4.179283 5.085629 2.823501 21 C 4.181286 5.089214 3.784967 4.497418 3.761264 22 O 4.514223 5.103863 5.159185 6.103497 3.360838 23 O 5.163374 6.110870 4.527897 5.126258 4.828409 6 7 8 9 10 6 H 0.000000 7 C 3.801362 0.000000 8 H 4.883007 1.102622 0.000000 9 C 2.205378 2.518958 3.506674 0.000000 10 H 2.488249 3.293558 4.168240 1.124029 0.000000 11 H 2.591351 3.259276 4.215371 1.126169 1.800647 12 C 3.506590 1.490068 2.205949 1.521915 2.180025 13 H 4.212766 2.118634 2.593328 2.169987 2.903630 14 H 4.171031 2.154564 2.487992 2.180098 2.292679 15 C 2.561713 2.920509 3.665971 2.836540 2.891903 16 H 2.512208 3.625387 4.402302 3.520090 3.667457 17 C 3.667212 2.170466 2.560776 3.188091 3.397556 18 H 4.412797 2.422531 2.500991 4.055912 4.419203 19 O 4.093170 3.715742 4.115968 3.343523 2.750049 20 C 2.943358 3.769918 4.462164 2.946102 2.417409 21 C 4.448492 2.833716 2.962461 3.477109 3.312335 22 O 3.091210 4.838542 5.602588 3.472708 2.696999 23 O 5.586778 3.372430 3.116092 4.323712 4.153433 11 12 13 14 15 11 H 0.000000 12 C 2.169867 0.000000 13 H 2.260530 1.126165 0.000000 14 H 2.901299 1.124002 1.800269 0.000000 15 C 3.889834 3.193643 4.280634 3.410002 0.000000 16 H 4.443196 4.058838 5.078965 4.430261 1.092762 17 C 4.276674 2.833061 3.887084 2.888615 1.409820 18 H 5.079185 3.512923 4.436563 3.655695 2.232948 19 O 4.385167 3.354588 4.398743 2.773054 2.359896 20 C 3.967261 3.492674 4.579311 3.341105 1.488020 21 C 4.563956 2.944746 3.969335 2.416381 2.329252 22 O 4.296288 4.345090 5.347471 4.190960 2.503249 23 O 5.325501 3.465259 4.293840 2.682225 3.538130 16 17 18 19 20 16 H 0.000000 17 C 2.233840 0.000000 18 H 2.691786 1.091839 0.000000 19 O 3.342036 2.360833 3.340927 0.000000 20 C 2.248565 2.330484 3.344700 1.409598 0.000000 21 C 3.345769 1.488312 2.247993 1.409625 2.279473 22 O 2.932668 3.539305 4.532009 2.234008 1.220541 23 O 4.533435 2.503289 2.932699 2.233817 3.406562 21 22 23 21 C 0.000000 22 O 3.406674 0.000000 23 O 1.220553 4.437565 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 -2.301266 -0.712972 -0.657431 2 1 0 -2.906167 -1.278974 -1.380379 3 6 0 -2.309319 0.683898 -0.669610 4 1 0 -2.920249 1.229968 -1.402782 5 6 0 -1.361985 -1.357330 0.145703 6 1 0 -1.195745 -2.443105 0.052515 7 6 0 -1.379042 1.353187 0.122662 8 1 0 -1.227318 2.439626 0.011283 9 6 0 -0.959655 -0.749336 1.445031 10 1 0 0.054579 -1.124169 1.752069 11 1 0 -1.682651 -1.118234 2.225702 12 6 0 -0.971812 0.772484 1.433100 13 1 0 -1.703044 1.142115 2.205708 14 1 0 0.035114 1.168382 1.737640 15 6 0 0.293237 -0.705776 -1.099438 16 1 0 -0.065985 -1.348996 -1.906505 17 6 0 0.291298 0.704041 -1.101876 18 1 0 -0.065046 1.342782 -1.912518 19 8 0 2.079302 0.002392 0.270810 20 6 0 1.426754 -1.138728 -0.238104 21 6 0 1.423332 1.140742 -0.239980 22 8 0 1.886780 -2.216892 0.101978 23 8 0 1.879825 2.220667 0.099327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199364 0.8813001 0.6757620 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5886804026 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504129529608E-01 A.U. after 13 cycles Convg = 0.8083D-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 0.000307254 0.000027424 -0.000242886 2 1 0.000001818 -0.000008970 -0.000020476 3 6 0.000680126 0.000193511 -0.000600878 4 1 0.000023130 0.000020134 -0.000022121 5 6 -0.000095277 0.000357225 0.000405956 6 1 0.000026824 -0.000060909 -0.000107225 7 6 -0.000539183 -0.000789903 0.000988770 8 1 0.000005862 0.000229105 -0.000039473 9 6 -0.000013212 0.000038308 -0.000088723 10 1 0.000001579 -0.000025160 0.000007291 11 1 -0.000021598 0.000041256 -0.000002935 12 6 -0.000055395 -0.000118703 -0.000125181 13 1 0.000018958 -0.000032149 -0.000045756 14 1 -0.000008636 0.000031024 0.000003245 15 6 -0.000153628 0.000279851 -0.000257766 16 1 0.000008622 0.000003258 0.000186281 17 6 -0.000435688 0.000497629 0.000140551 18 1 0.000244720 -0.000410715 -0.000276289 19 8 0.000099816 -0.000030652 0.000065358 20 6 -0.000018996 0.000005699 0.000062807 21 6 0.000047018 -0.000254924 0.000151176 22 8 -0.000045740 -0.000003923 -0.000077457 23 8 -0.000078374 0.000011586 -0.000104267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988770 RMS 0.000253406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000960490 RMS 0.000102065 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 14 17 18 19 26 27 29 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 --- -0.06007 0.00087 0.00246 0.00575 0.00670 Eigenvalues --- 0.00822 0.00989 0.01148 0.01330 0.01436 Eigenvalues --- 0.01526 0.01711 0.02071 0.02219 0.02486 Eigenvalues --- 0.02514 0.02697 0.03054 0.03290 0.03331 Eigenvalues --- 0.03482 0.03825 0.05068 0.05150 0.05258 Eigenvalues --- 0.05989 0.06369 0.06392 0.06714 0.07293 Eigenvalues --- 0.07563 0.10074 0.10096 0.10144 0.10692 Eigenvalues --- 0.11752 0.14542 0.15903 0.16777 0.23106 Eigenvalues --- 0.24221 0.25506 0.25972 0.26373 0.29696 Eigenvalues --- 0.30092 0.30824 0.32200 0.32294 0.34099 Eigenvalues --- 0.34494 0.36335 0.36598 0.36758 0.37331 Eigenvalues --- 0.39642 0.41144 0.44935 0.49446 0.58466 Eigenvalues --- 0.70039 1.18799 1.19592 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 -0.43453 -0.42719 -0.24073 -0.22274 -0.21740 R14 D76 D73 D92 D83 1 -0.17936 -0.14399 0.13950 0.13556 -0.13258 RFO step: Lambda0=2.025229390D-07 Lambda=-1.42676204D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00655507 RMS(Int)= 0.00002372 Iteration 2 RMS(Cart)= 0.00002463 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07777 0.00001 0.00000 -0.00004 -0.00004 2.07773 R2 2.63985 0.00016 0.00000 -0.00027 -0.00027 2.63958 R3 2.63376 0.00047 0.00000 0.00109 0.00109 2.63484 R4 2.07781 0.00002 0.00000 -0.00009 -0.00009 2.07772 R5 2.63280 0.00096 0.00000 0.00203 0.00203 2.63483 R6 2.08318 -0.00005 0.00000 -0.00027 -0.00026 2.08293 R7 2.81549 0.00002 0.00000 -0.00026 -0.00025 2.81524 R8 4.10321 0.00011 0.00000 -0.00136 -0.00138 4.10183 R9 4.58672 -0.00003 0.00000 -0.00713 -0.00713 4.57959 R10 4.84094 0.00003 0.00000 -0.00318 -0.00317 4.83776 R11 2.08365 -0.00024 0.00000 -0.00073 -0.00072 2.08294 R12 2.81582 -0.00014 0.00000 -0.00053 -0.00053 2.81529 R13 4.10159 0.00011 0.00000 0.00012 0.00011 4.10169 R14 4.57792 0.00013 0.00000 0.00210 0.00210 4.58002 R15 4.83917 0.00002 0.00000 -0.00116 -0.00116 4.83800 R16 2.12411 -0.00001 0.00000 -0.00007 -0.00007 2.12403 R17 2.12815 0.00000 0.00000 0.00001 0.00001 2.12816 R18 2.87600 0.00019 0.00000 0.00023 0.00024 2.87625 R19 2.12814 -0.00001 0.00000 0.00001 0.00001 2.12815 R20 2.12406 0.00000 0.00000 0.00001 0.00001 2.12407 R21 2.06502 -0.00009 0.00000 -0.00042 -0.00041 2.06461 R22 2.66417 0.00024 0.00000 0.00032 0.00031 2.66448 R23 2.81195 0.00004 0.00000 0.00039 0.00039 2.81234 R24 2.06328 0.00045 0.00000 0.00129 0.00130 2.06458 R25 2.81250 0.00005 0.00000 -0.00022 -0.00022 2.81228 R26 2.66375 0.00006 0.00000 0.00004 0.00004 2.66380 R27 2.66381 -0.00001 0.00000 0.00001 0.00001 2.66382 R28 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30648 R29 2.30651 -0.00001 0.00000 -0.00004 -0.00004 2.30647 A1 2.10116 -0.00001 0.00000 0.00007 0.00007 2.10122 A2 2.10792 0.00002 0.00000 -0.00013 -0.00012 2.10780 A3 2.06146 -0.00002 0.00000 0.00018 0.00018 2.06164 A4 2.10091 0.00002 0.00000 0.00040 0.00040 2.10131 A5 2.06185 -0.00012 0.00000 -0.00040 -0.00041 2.06145 A6 2.10785 0.00009 0.00000 -0.00002 -0.00002 2.10783 A7 2.10399 -0.00007 0.00000 -0.00109 -0.00109 2.10290 A8 2.08963 0.00001 0.00000 -0.00073 -0.00072 2.08891 A9 1.61538 0.00007 0.00000 0.00323 0.00322 1.61860 A10 1.44147 0.00006 0.00000 0.00694 0.00695 1.44842 A11 2.02076 0.00007 0.00000 0.00149 0.00149 2.02225 A12 1.42163 -0.00003 0.00000 -0.00525 -0.00524 1.41639 A13 1.74345 -0.00009 0.00000 -0.00156 -0.00156 1.74189 A14 2.20406 -0.00011 0.00000 -0.00171 -0.00174 2.20231 A15 2.10340 -0.00002 0.00000 -0.00024 -0.00024 2.10316 A16 2.08907 -0.00001 0.00000 -0.00011 -0.00011 2.08896 A17 1.62017 0.00000 0.00000 -0.00176 -0.00177 1.61840 A18 1.45290 -0.00002 0.00000 -0.00550 -0.00550 1.44740 A19 2.02108 0.00005 0.00000 0.00078 0.00078 2.02186 A20 1.41490 -0.00005 0.00000 0.00253 0.00253 1.41743 A21 1.74091 -0.00007 0.00000 0.00120 0.00120 1.74210 A22 2.20052 0.00002 0.00000 0.00216 0.00213 2.20265 A23 1.92389 -0.00001 0.00000 0.00042 0.00042 1.92431 A24 1.87288 -0.00005 0.00000 0.00007 0.00008 1.87295 A25 1.98129 0.00010 0.00000 -0.00011 -0.00012 1.98117 A26 1.85531 0.00001 0.00000 -0.00035 -0.00035 1.85497 A27 1.92069 -0.00007 0.00000 -0.00024 -0.00024 1.92045 A28 1.90483 0.00002 0.00000 0.00020 0.00021 1.90503 A29 1.98097 0.00005 0.00000 0.00041 0.00041 1.98138 A30 1.87337 -0.00006 0.00000 -0.00041 -0.00041 1.87296 A31 1.92393 0.00001 0.00000 0.00010 0.00011 1.92404 A32 1.90499 0.00002 0.00000 -0.00008 -0.00007 1.90492 A33 1.92082 -0.00004 0.00000 -0.00035 -0.00035 1.92046 A34 1.85479 0.00002 0.00000 0.00032 0.00032 1.85511 A35 1.87550 -0.00001 0.00000 -0.00019 -0.00022 1.87529 A36 1.73296 0.00006 0.00000 0.00577 0.00578 1.73874 A37 1.30969 -0.00005 0.00000 -0.00688 -0.00687 1.30281 A38 2.31606 -0.00003 0.00000 0.00025 0.00019 2.31625 A39 1.55595 0.00008 0.00000 0.00914 0.00915 1.56510 A40 2.19801 0.00008 0.00000 0.00057 0.00058 2.19859 A41 2.10210 0.00002 0.00000 -0.00053 -0.00054 2.10156 A42 1.86817 -0.00009 0.00000 -0.00093 -0.00093 1.86723 A43 1.87461 0.00007 0.00000 0.00048 0.00045 1.87507 A44 1.74251 -0.00005 0.00000 -0.00464 -0.00463 1.73788 A45 2.31559 0.00001 0.00000 0.00045 0.00040 2.31599 A46 1.30020 -0.00007 0.00000 0.00372 0.00372 1.30393 A47 1.57126 -0.00005 0.00000 -0.00777 -0.00775 1.56351 A48 2.19783 0.00005 0.00000 0.00078 0.00080 2.19863 A49 1.86646 0.00006 0.00000 0.00086 0.00086 1.86732 A50 2.10198 -0.00009 0.00000 -0.00017 -0.00019 2.10178 A51 1.88336 0.00008 0.00000 0.00009 0.00008 1.88344 A52 1.90296 0.00002 0.00000 0.00038 0.00038 1.90334 A53 2.35380 -0.00002 0.00000 -0.00028 -0.00028 2.35352 A54 2.02642 0.00000 0.00000 -0.00010 -0.00010 2.02633 A55 1.90376 -0.00007 0.00000 -0.00045 -0.00046 1.90330 A56 2.35333 0.00004 0.00000 0.00022 0.00023 2.35355 A57 2.02610 0.00003 0.00000 0.00023 0.00023 2.02633 D1 -0.00067 0.00000 0.00000 0.00061 0.00061 -0.00006 D2 -2.97385 0.00001 0.00000 0.00078 0.00078 -2.97307 D3 2.97206 0.00000 0.00000 0.00142 0.00141 2.97347 D4 -0.00112 0.00001 0.00000 0.00158 0.00158 0.00046 D5 0.02325 0.00001 0.00000 0.00085 0.00086 0.02411 D6 -2.71205 -0.00005 0.00000 0.00143 0.00143 -2.71063 D7 1.77493 0.00001 0.00000 0.00145 0.00145 1.77639 D8 1.34057 0.00003 0.00000 -0.00065 -0.00064 1.33993 D9 -2.94879 0.00001 0.00000 0.00002 0.00004 -2.94876 D10 0.59909 -0.00005 0.00000 0.00060 0.00060 0.59969 D11 -1.19711 0.00001 0.00000 0.00062 0.00063 -1.19648 D12 -1.63148 0.00004 0.00000 -0.00148 -0.00146 -1.63294 D13 2.95083 -0.00003 0.00000 -0.00205 -0.00206 2.94878 D14 -0.59929 0.00002 0.00000 -0.00068 -0.00068 -0.59997 D15 1.19670 -0.00007 0.00000 -0.00035 -0.00036 1.19634 D16 1.63407 0.00003 0.00000 -0.00161 -0.00163 1.63243 D17 -0.02165 -0.00002 0.00000 -0.00192 -0.00193 -0.02358 D18 2.71141 0.00004 0.00000 -0.00055 -0.00055 2.71086 D19 -1.77578 -0.00005 0.00000 -0.00023 -0.00023 -1.77601 D20 -1.33842 0.00004 0.00000 -0.00149 -0.00150 -1.33992 D21 -2.73444 -0.00001 0.00000 -0.00369 -0.00368 -2.73812 D22 1.53547 0.00001 0.00000 -0.00353 -0.00353 1.53194 D23 -0.57067 -0.00004 0.00000 -0.00376 -0.00376 -0.57443 D24 0.79475 -0.00004 0.00000 -0.00258 -0.00258 0.79216 D25 -1.21853 -0.00002 0.00000 -0.00243 -0.00243 -1.22096 D26 2.95852 -0.00006 0.00000 -0.00266 -0.00267 2.95585 D27 -1.01138 0.00002 0.00000 -0.00101 -0.00101 -1.01240 D28 -3.02466 0.00004 0.00000 -0.00085 -0.00086 -3.02552 D29 1.15239 -0.00001 0.00000 -0.00108 -0.00110 1.15129 D30 -0.92646 0.00001 0.00000 0.00447 0.00447 -0.92200 D31 -2.93974 0.00003 0.00000 0.00462 0.00462 -2.93512 D32 1.23731 -0.00002 0.00000 0.00439 0.00438 1.24169 D33 1.04583 0.00009 0.00000 -0.01078 -0.01077 1.03506 D34 2.98778 0.00000 0.00000 -0.00954 -0.00953 2.97825 D35 -1.06205 0.00007 0.00000 -0.01053 -0.01053 -1.07257 D36 0.87990 -0.00001 0.00000 -0.00929 -0.00928 0.87062 D37 0.57594 -0.00002 0.00000 -0.00240 -0.00239 0.57355 D38 -1.53055 -0.00004 0.00000 -0.00227 -0.00227 -1.53282 D39 2.73968 -0.00003 0.00000 -0.00247 -0.00248 2.73721 D40 -2.95559 0.00002 0.00000 -0.00131 -0.00130 -2.95688 D41 1.22110 0.00000 0.00000 -0.00117 -0.00117 1.21993 D42 -0.79185 0.00001 0.00000 -0.00138 -0.00138 -0.79323 D43 -1.15109 0.00003 0.00000 -0.00101 -0.00100 -1.15209 D44 3.02560 0.00001 0.00000 -0.00088 -0.00087 3.02473 D45 1.01265 0.00001 0.00000 -0.00109 -0.00108 1.01157 D46 -1.24547 0.00001 0.00000 0.00406 0.00408 -1.24140 D47 2.93122 -0.00001 0.00000 0.00419 0.00420 2.93542 D48 0.91827 -0.00001 0.00000 0.00398 0.00399 0.92226 D49 -1.02680 -0.00002 0.00000 -0.01041 -0.01041 -1.03721 D50 -2.97047 -0.00009 0.00000 -0.00962 -0.00962 -2.98009 D51 1.08120 -0.00004 0.00000 -0.01074 -0.01073 1.07046 D52 -0.86247 -0.00011 0.00000 -0.00995 -0.00995 -0.87241 D53 -0.00360 0.00001 0.00000 0.00431 0.00431 0.00071 D54 2.08497 -0.00002 0.00000 0.00400 0.00400 2.08897 D55 -2.16904 -0.00001 0.00000 0.00414 0.00414 -2.16489 D56 2.16190 0.00002 0.00000 0.00459 0.00459 2.16649 D57 -2.03271 -0.00001 0.00000 0.00428 0.00428 -2.02843 D58 -0.00353 0.00000 0.00000 0.00442 0.00442 0.00089 D59 -2.09163 0.00000 0.00000 0.00415 0.00415 -2.08749 D60 -0.00306 -0.00003 0.00000 0.00384 0.00384 0.00077 D61 2.02612 -0.00002 0.00000 0.00398 0.00398 2.03010 D62 -0.01095 0.00002 0.00000 0.01215 0.01215 0.00120 D63 -0.00967 0.00002 0.00000 0.01783 0.01782 0.00815 D64 -1.80129 0.00006 0.00000 0.01037 0.01037 -1.79092 D65 1.84644 0.00003 0.00000 0.00749 0.00749 1.85393 D66 -0.02314 0.00001 0.00000 0.01878 0.01878 -0.00436 D67 -0.02186 0.00001 0.00000 0.02445 0.02445 0.00260 D68 -1.81348 0.00005 0.00000 0.01699 0.01700 -1.79648 D69 1.83426 0.00001 0.00000 0.01411 0.01412 1.84838 D70 1.78492 -0.00002 0.00000 0.00816 0.00816 1.79308 D71 1.78620 -0.00001 0.00000 0.01383 0.01383 1.80003 D72 -0.00542 0.00002 0.00000 0.00637 0.00637 0.00095 D73 -2.64087 -0.00001 0.00000 0.00350 0.00349 -2.63738 D74 -1.85867 0.00000 0.00000 0.00612 0.00612 -1.85255 D75 -1.85739 0.00000 0.00000 0.01180 0.01180 -1.84560 D76 2.63417 0.00004 0.00000 0.00434 0.00434 2.63851 D77 -0.00128 0.00000 0.00000 0.00146 0.00146 0.00018 D78 -1.93938 0.00003 0.00000 -0.00042 -0.00040 -1.93978 D79 1.20313 0.00003 0.00000 0.00138 0.00139 1.20452 D80 -2.34460 0.00003 0.00000 -0.00245 -0.00243 -2.34703 D81 0.79792 0.00003 0.00000 -0.00066 -0.00065 0.79727 D82 2.68108 0.00005 0.00000 -0.00014 -0.00013 2.68095 D83 -0.45959 0.00005 0.00000 0.00165 0.00165 -0.45793 D84 0.00837 0.00001 0.00000 0.00138 0.00137 0.00974 D85 -3.13230 0.00001 0.00000 0.00317 0.00315 -3.12914 D86 1.94383 0.00006 0.00000 -0.00489 -0.00491 1.93892 D87 -1.19857 0.00003 0.00000 -0.00715 -0.00716 -1.20573 D88 2.35224 0.00000 0.00000 -0.00644 -0.00646 2.34578 D89 -0.79015 -0.00003 0.00000 -0.00870 -0.00872 -0.79887 D90 -0.00621 -0.00002 0.00000 -0.00384 -0.00384 -0.01005 D91 3.13457 -0.00005 0.00000 -0.00610 -0.00609 3.12849 D92 -2.67507 -0.00009 0.00000 -0.00684 -0.00685 -2.68192 D93 0.46572 -0.00013 0.00000 -0.00910 -0.00910 0.45662 D94 -0.01225 -0.00002 0.00000 -0.00379 -0.00378 -0.01603 D95 3.12861 -0.00002 0.00000 -0.00520 -0.00519 3.12343 D96 0.01146 0.00002 0.00000 0.00470 0.00469 0.01614 D97 -3.12950 0.00005 0.00000 0.00648 0.00646 -3.12304 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.032569 0.001800 NO RMS Displacement 0.006554 0.001200 NO Predicted change in Energy=-7.066982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118944 0.695410 -0.770678 2 1 0 2.735738 1.251466 -1.491259 3 6 0 2.118013 -0.701394 -0.771131 4 1 0 2.733992 -1.257882 -1.492070 5 6 0 1.175081 1.353016 0.017198 6 1 0 1.017919 2.438927 -0.087800 7 6 0 1.172818 -1.358006 0.015959 8 1 0 1.013906 -2.443627 -0.089463 9 6 0 0.756158 0.758382 1.317311 10 1 0 -0.257122 1.144431 1.613256 11 1 0 1.475692 1.126515 2.101543 12 6 0 0.754387 -0.763662 1.316397 13 1 0 1.472479 -1.134287 2.100768 14 1 0 -0.260061 -1.147728 1.610979 15 6 0 -0.475153 0.704264 -1.234731 16 1 0 -0.108214 1.346837 -2.038543 17 6 0 -0.475579 -0.705718 -1.236427 18 1 0 -0.108278 -1.346605 -2.041395 19 8 0 -2.275662 -0.001889 0.118419 20 6 0 -1.617437 1.138319 -0.385261 21 6 0 -1.618228 -1.141242 -0.388252 22 8 0 -2.081393 2.217042 -0.052371 23 8 0 -2.083187 -2.220501 -0.058535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396805 2.171135 0.000000 4 H 2.171185 2.509349 1.099483 0.000000 5 C 1.394300 2.172879 2.393989 3.394832 0.000000 6 H 2.172195 2.516081 3.396876 4.310834 1.102237 7 C 2.393841 3.394668 1.394290 2.172889 2.711024 8 H 3.396869 4.310852 2.172349 2.516346 3.801559 9 C 2.494163 3.471301 2.889149 3.983688 1.489759 10 H 3.395652 4.313546 3.838442 4.935679 2.154557 11 H 2.974774 3.809403 3.464979 4.492519 2.118057 12 C 2.889081 3.983644 2.494218 3.471394 2.518974 13 H 3.465677 4.493362 2.975217 3.809880 3.258280 14 H 3.837853 4.935061 3.395423 4.313399 3.294464 15 C 2.635292 3.267270 2.985852 3.770259 2.170593 16 H 2.644252 2.897702 3.279889 3.893755 2.423417 17 C 2.985236 3.769358 2.635003 3.266739 2.921411 18 H 3.277967 3.891150 2.643150 2.896227 3.629431 19 O 4.537542 5.410739 4.537069 5.409976 3.708591 20 C 3.782229 4.492902 4.181749 5.089376 2.829527 21 C 4.181626 5.089076 3.781476 4.491530 3.766735 22 O 4.524838 5.119324 5.164193 6.110300 3.369866 23 O 5.164068 6.109770 4.523888 5.117312 4.836535 6 7 8 9 10 6 H 0.000000 7 C 3.801508 0.000000 8 H 4.882556 1.102242 0.000000 9 C 2.206148 2.519170 3.506894 0.000000 10 H 2.488983 3.295190 4.170002 1.123991 0.000000 11 H 2.593299 3.257950 4.214222 1.126175 1.800386 12 C 3.506821 1.489788 2.205918 1.522045 2.179930 13 H 4.214773 2.118083 2.592638 2.170049 2.902024 14 H 4.169314 2.154402 2.488744 2.179954 2.292162 15 C 2.560033 2.921129 3.665809 2.834074 2.890037 16 H 2.503245 3.630179 4.407457 3.514993 3.660434 17 C 3.665880 2.170521 2.560160 3.190979 3.404625 18 H 4.406258 2.423643 2.504555 4.056985 4.425369 19 O 4.104606 3.706962 4.102019 3.347729 2.760995 20 C 2.953839 3.765387 4.454413 2.945685 2.417554 21 C 4.456137 2.828482 2.951883 3.486435 3.329106 22 O 3.107446 4.834824 5.595005 3.472091 2.693097 23 O 5.597141 3.369127 3.105274 4.339191 4.177579 11 12 13 14 15 11 H 0.000000 12 C 2.170139 0.000000 13 H 2.260804 1.126169 0.000000 14 H 2.902701 1.124007 1.800492 0.000000 15 C 3.887778 3.189801 4.277744 3.402089 0.000000 16 H 4.438199 4.056342 5.078234 4.423225 1.092546 17 C 4.278619 2.834270 3.887863 2.889558 1.409984 18 H 5.078309 3.515506 4.438625 3.660933 2.234137 19 O 4.390756 3.346140 4.388690 2.757414 2.360403 20 C 3.968852 3.484067 4.570849 3.324674 1.488226 21 C 4.573199 2.945794 3.968343 2.416937 2.330031 22 O 4.299005 4.335870 5.338297 4.172009 2.503294 23 O 5.341730 3.473420 4.299444 2.694793 3.538851 16 17 18 19 20 16 H 0.000000 17 C 2.234129 0.000000 18 H 2.693444 1.092529 0.000000 19 O 3.342062 2.360357 3.342247 0.000000 20 C 2.248238 2.329978 3.345921 1.409620 0.000000 21 C 3.345765 1.488197 2.248334 1.409631 2.279563 22 O 2.931820 3.538807 4.533098 2.233957 1.220539 23 O 4.532864 2.503278 2.931842 2.233965 3.406662 21 22 23 21 C 0.000000 22 O 3.406671 0.000000 23 O 1.220533 4.437548 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 2.307048 0.696126 -0.664672 2 1 0 2.915885 1.250995 -1.392893 3 6 0 2.305946 -0.700677 -0.662977 4 1 0 2.913833 -1.258351 -1.389845 5 6 0 1.372051 1.355063 0.132607 6 1 0 1.213864 2.440834 0.027697 7 6 0 1.369452 -1.355958 0.135542 8 1 0 1.209253 -2.441716 0.033549 9 6 0 0.967490 0.762474 1.438191 10 1 0 -0.042403 1.149113 1.744754 11 1 0 1.695713 1.131708 2.213838 12 6 0 0.965528 -0.759569 1.439626 13 1 0 1.692223 -1.129092 2.216558 14 1 0 -0.045640 -1.143047 1.746018 15 6 0 -0.292031 0.704622 -1.099965 16 1 0 0.066055 1.345916 -1.908775 17 6 0 -0.292643 -0.705361 -1.099499 18 1 0 0.065639 -1.347528 -1.907505 19 8 0 -2.077520 0.000783 0.274132 20 6 0 -1.424781 1.140130 -0.238555 21 6 0 -1.425876 -1.139433 -0.238049 22 8 0 -1.884891 2.219424 0.097805 23 8 0 -1.887281 -2.218123 0.098451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200766 0.8807182 0.6753448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5493356666 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504196998478E-01 A.U. after 19 cycles Convg = 0.3864D-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 0.000063163 0.000010115 -0.000015519 2 1 -0.000008246 -0.000000872 -0.000014997 3 6 0.000006568 0.000010711 -0.000038801 4 1 -0.000001065 0.000004127 -0.000008868 5 6 -0.000013071 0.000010090 0.000032579 6 1 0.000008212 0.000004127 0.000012174 7 6 0.000006313 -0.000028159 0.000089218 8 1 0.000015902 -0.000003745 -0.000021211 9 6 -0.000008131 0.000020013 -0.000010246 10 1 -0.000021162 -0.000003148 -0.000021911 11 1 0.000000861 0.000009558 -0.000000807 12 6 -0.000015269 -0.000028273 -0.000001234 13 1 -0.000005455 -0.000018655 0.000001033 14 1 -0.000010271 0.000011941 0.000001322 15 6 -0.000066289 0.000042585 -0.000030068 16 1 0.000021914 0.000035352 -0.000000717 17 6 -0.000036101 -0.000040195 0.000014351 18 1 0.000003999 -0.000041412 -0.000012284 19 8 0.000014906 -0.000002439 -0.000010518 20 6 0.000037043 0.000045025 0.000036689 21 6 0.000003977 -0.000027459 0.000004180 22 8 -0.000003309 -0.000010213 -0.000009609 23 8 0.000005509 0.000000926 0.000005245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089218 RMS 0.000024291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074715 RMS 0.000012642 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 17 18 19 26 27 29 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 --- -0.06010 0.00108 0.00221 0.00580 0.00668 Eigenvalues --- 0.00815 0.00983 0.01157 0.01334 0.01432 Eigenvalues --- 0.01524 0.01710 0.02072 0.02214 0.02500 Eigenvalues --- 0.02523 0.02691 0.03070 0.03294 0.03335 Eigenvalues --- 0.03496 0.03840 0.05064 0.05149 0.05274 Eigenvalues --- 0.06017 0.06369 0.06401 0.06714 0.07299 Eigenvalues --- 0.07598 0.10079 0.10106 0.10187 0.10706 Eigenvalues --- 0.11761 0.14545 0.15909 0.16783 0.23134 Eigenvalues --- 0.24252 0.25532 0.25989 0.26375 0.29725 Eigenvalues --- 0.30135 0.30826 0.32200 0.32294 0.34134 Eigenvalues --- 0.34574 0.36360 0.36603 0.36758 0.37350 Eigenvalues --- 0.39689 0.41142 0.45119 0.49755 0.58523 Eigenvalues --- 0.70106 1.18800 1.19594 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.43291 0.42819 0.23743 0.22222 0.21482 R14 D76 D73 D92 D83 1 0.17627 0.14700 -0.13985 -0.13826 0.13335 RFO step: Lambda0=3.913634434D-09 Lambda=-3.37194088D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093216 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63958 0.00003 0.00000 -0.00006 -0.00006 2.63952 R3 2.63484 0.00005 0.00000 0.00021 0.00021 2.63506 R4 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R5 2.63483 0.00006 0.00000 0.00030 0.00030 2.63512 R6 2.08293 0.00000 0.00000 0.00003 0.00003 2.08296 R7 2.81524 -0.00001 0.00000 0.00003 0.00003 2.81526 R8 4.10183 -0.00001 0.00000 -0.00043 -0.00043 4.10139 R9 4.57959 0.00000 0.00000 0.00010 0.00010 4.57970 R10 4.83776 0.00000 0.00000 -0.00009 -0.00009 4.83767 R11 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08293 R12 2.81529 0.00000 0.00000 -0.00009 -0.00009 2.81520 R13 4.10169 0.00000 0.00000 -0.00035 -0.00035 4.10134 R14 4.58002 0.00001 0.00000 -0.00062 -0.00062 4.57940 R15 4.83800 0.00000 0.00000 -0.00012 -0.00012 4.83788 R16 2.12403 0.00001 0.00000 0.00005 0.00005 2.12408 R17 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R18 2.87625 0.00004 0.00000 0.00009 0.00009 2.87634 R19 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R20 2.12407 0.00001 0.00000 0.00002 0.00002 2.12408 R21 2.06461 0.00003 0.00000 0.00006 0.00006 2.06467 R22 2.66448 0.00007 0.00000 0.00032 0.00032 2.66481 R23 2.81234 -0.00001 0.00000 -0.00005 -0.00005 2.81229 R24 2.06458 0.00003 0.00000 0.00018 0.00018 2.06476 R25 2.81228 -0.00001 0.00000 -0.00001 -0.00001 2.81228 R26 2.66380 0.00001 0.00000 0.00001 0.00001 2.66381 R27 2.66382 0.00001 0.00000 0.00001 0.00001 2.66382 R28 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R29 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 A1 2.10122 0.00001 0.00000 0.00008 0.00008 2.10131 A2 2.10780 0.00001 0.00000 0.00001 0.00001 2.10781 A3 2.06164 -0.00001 0.00000 -0.00015 -0.00015 2.06149 A4 2.10131 -0.00001 0.00000 -0.00002 -0.00002 2.10128 A5 2.06145 0.00001 0.00000 0.00006 0.00006 2.06150 A6 2.10783 0.00000 0.00000 -0.00001 -0.00001 2.10782 A7 2.10290 0.00000 0.00000 0.00001 0.00001 2.10291 A8 2.08891 0.00000 0.00000 0.00009 0.00009 2.08900 A9 1.61860 0.00001 0.00000 -0.00007 -0.00007 1.61852 A10 1.44842 0.00001 0.00000 -0.00055 -0.00055 1.44787 A11 2.02225 0.00000 0.00000 -0.00016 -0.00016 2.02209 A12 1.41639 0.00000 0.00000 0.00057 0.00057 1.41696 A13 1.74189 -0.00002 0.00000 0.00007 0.00007 1.74196 A14 2.20231 -0.00002 0.00000 0.00017 0.00017 2.20248 A15 2.10316 -0.00002 0.00000 -0.00042 -0.00042 2.10274 A16 2.08896 0.00000 0.00000 0.00010 0.00010 2.08906 A17 1.61840 0.00000 0.00000 0.00035 0.00035 1.61876 A18 1.44740 0.00000 0.00000 0.00096 0.00096 1.44837 A19 2.02186 0.00002 0.00000 0.00029 0.00029 2.02215 A20 1.41743 -0.00001 0.00000 -0.00067 -0.00067 1.41677 A21 1.74210 -0.00002 0.00000 -0.00042 -0.00042 1.74168 A22 2.20265 -0.00001 0.00000 -0.00046 -0.00046 2.20219 A23 1.92431 -0.00001 0.00000 -0.00016 -0.00016 1.92414 A24 1.87295 -0.00001 0.00000 0.00001 0.00001 1.87296 A25 1.98117 0.00002 0.00000 0.00011 0.00011 1.98128 A26 1.85497 0.00001 0.00000 0.00011 0.00011 1.85508 A27 1.92045 0.00000 0.00000 -0.00014 -0.00014 1.92031 A28 1.90503 -0.00001 0.00000 0.00008 0.00008 1.90512 A29 1.98138 -0.00001 0.00000 -0.00015 -0.00015 1.98123 A30 1.87296 0.00000 0.00000 0.00003 0.00003 1.87299 A31 1.92404 0.00001 0.00000 0.00016 0.00016 1.92420 A32 1.90492 0.00000 0.00000 0.00024 0.00024 1.90516 A33 1.92046 0.00000 0.00000 -0.00018 -0.00018 1.92029 A34 1.85511 0.00000 0.00000 -0.00009 -0.00009 1.85502 A35 1.87529 0.00000 0.00000 -0.00011 -0.00012 1.87517 A36 1.73874 -0.00001 0.00000 -0.00071 -0.00071 1.73803 A37 1.30281 0.00000 0.00000 0.00064 0.00064 1.30346 A38 2.31625 0.00000 0.00000 -0.00012 -0.00012 2.31614 A39 1.56510 -0.00001 0.00000 -0.00111 -0.00111 1.56398 A40 2.19859 0.00001 0.00000 0.00024 0.00024 2.19883 A41 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A42 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A43 1.87507 0.00000 0.00000 0.00009 0.00009 1.87515 A44 1.73788 -0.00001 0.00000 0.00048 0.00048 1.73837 A45 2.31599 0.00000 0.00000 0.00010 0.00010 2.31609 A46 1.30393 -0.00001 0.00000 -0.00089 -0.00089 1.30303 A47 1.56351 0.00000 0.00000 0.00110 0.00110 1.56460 A48 2.19863 0.00001 0.00000 0.00018 0.00018 2.19881 A49 1.86732 0.00000 0.00000 -0.00005 -0.00005 1.86727 A50 2.10178 0.00000 0.00000 -0.00029 -0.00029 2.10149 A51 1.88344 0.00003 0.00000 0.00010 0.00010 1.88354 A52 1.90334 -0.00002 0.00000 -0.00004 -0.00004 1.90330 A53 2.35352 0.00001 0.00000 0.00004 0.00004 2.35356 A54 2.02633 0.00001 0.00000 0.00000 0.00000 2.02632 A55 1.90330 -0.00002 0.00000 -0.00002 -0.00002 1.90328 A56 2.35355 0.00001 0.00000 0.00004 0.00004 2.35359 A57 2.02633 0.00001 0.00000 -0.00002 -0.00002 2.02631 D1 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00008 D2 -2.97307 0.00000 0.00000 0.00000 0.00000 -2.97306 D3 2.97347 0.00000 0.00000 -0.00023 -0.00023 2.97324 D4 0.00046 -0.00001 0.00000 -0.00037 -0.00037 0.00010 D5 0.02411 -0.00001 0.00000 -0.00049 -0.00049 0.02362 D6 -2.71063 -0.00002 0.00000 -0.00029 -0.00029 -2.71092 D7 1.77639 0.00000 0.00000 -0.00034 -0.00034 1.77604 D8 1.33993 0.00000 0.00000 -0.00017 -0.00017 1.33976 D9 -2.94876 -0.00001 0.00000 -0.00013 -0.00013 -2.94888 D10 0.59969 -0.00001 0.00000 0.00007 0.00007 0.59976 D11 -1.19648 0.00001 0.00000 0.00002 0.00002 -1.19646 D12 -1.63294 0.00000 0.00000 0.00020 0.00020 -1.63275 D13 2.94878 0.00000 0.00000 0.00019 0.00019 2.94897 D14 -0.59997 0.00002 0.00000 0.00017 0.00017 -0.59981 D15 1.19634 0.00000 0.00000 -0.00009 -0.00009 1.19625 D16 1.63243 0.00001 0.00000 0.00026 0.00026 1.63269 D17 -0.02358 0.00000 0.00000 0.00006 0.00006 -0.02352 D18 2.71086 0.00001 0.00000 0.00003 0.00003 2.71089 D19 -1.77601 0.00000 0.00000 -0.00023 -0.00023 -1.77624 D20 -1.33992 0.00000 0.00000 0.00012 0.00012 -1.33980 D21 -2.73812 0.00000 0.00000 0.00054 0.00054 -2.73758 D22 1.53194 0.00001 0.00000 0.00049 0.00049 1.53243 D23 -0.57443 0.00001 0.00000 0.00031 0.00031 -0.57413 D24 0.79216 0.00000 0.00000 0.00070 0.00070 0.79286 D25 -1.22096 0.00000 0.00000 0.00064 0.00064 -1.22031 D26 2.95585 0.00000 0.00000 0.00046 0.00046 2.95631 D27 -1.01240 0.00001 0.00000 0.00052 0.00052 -1.01188 D28 -3.02552 0.00001 0.00000 0.00047 0.00047 -3.02505 D29 1.15129 0.00001 0.00000 0.00029 0.00029 1.15158 D30 -0.92200 0.00001 0.00000 -0.00006 -0.00006 -0.92206 D31 -2.93512 0.00001 0.00000 -0.00011 -0.00011 -2.93523 D32 1.24169 0.00001 0.00000 -0.00029 -0.00029 1.24140 D33 1.03506 0.00000 0.00000 0.00148 0.00148 1.03654 D34 2.97825 0.00000 0.00000 0.00117 0.00117 2.97941 D35 -1.07257 0.00000 0.00000 0.00140 0.00140 -1.07118 D36 0.87062 0.00000 0.00000 0.00108 0.00108 0.87170 D37 0.57355 -0.00001 0.00000 0.00024 0.00024 0.57379 D38 -1.53282 -0.00001 0.00000 0.00001 0.00001 -1.53281 D39 2.73721 -0.00001 0.00000 0.00002 0.00002 2.73723 D40 -2.95688 -0.00001 0.00000 0.00005 0.00005 -2.95683 D41 1.21993 -0.00001 0.00000 -0.00017 -0.00017 1.21976 D42 -0.79323 0.00000 0.00000 -0.00017 -0.00017 -0.79339 D43 -1.15209 -0.00001 0.00000 0.00005 0.00005 -1.15204 D44 3.02473 -0.00001 0.00000 -0.00018 -0.00018 3.02455 D45 1.01157 -0.00001 0.00000 -0.00017 -0.00017 1.01139 D46 -1.24140 -0.00001 0.00000 -0.00090 -0.00090 -1.24230 D47 2.93542 -0.00001 0.00000 -0.00113 -0.00113 2.93429 D48 0.92226 -0.00001 0.00000 -0.00112 -0.00112 0.92114 D49 -1.03721 0.00000 0.00000 0.00149 0.00149 -1.03572 D50 -2.98009 0.00001 0.00000 0.00132 0.00132 -2.97876 D51 1.07046 0.00000 0.00000 0.00161 0.00161 1.07207 D52 -0.87241 0.00001 0.00000 0.00144 0.00144 -0.87097 D53 0.00071 0.00000 0.00000 -0.00047 -0.00047 0.00024 D54 2.08897 0.00000 0.00000 -0.00036 -0.00036 2.08861 D55 -2.16489 0.00000 0.00000 -0.00044 -0.00044 -2.16533 D56 2.16649 -0.00001 0.00000 -0.00071 -0.00071 2.16578 D57 -2.02843 -0.00001 0.00000 -0.00061 -0.00061 -2.02904 D58 0.00089 -0.00001 0.00000 -0.00068 -0.00068 0.00021 D59 -2.08749 0.00000 0.00000 -0.00061 -0.00061 -2.08809 D60 0.00077 0.00000 0.00000 -0.00050 -0.00050 0.00027 D61 2.03010 0.00000 0.00000 -0.00057 -0.00057 2.02952 D62 0.00120 0.00000 0.00000 -0.00164 -0.00164 -0.00044 D63 0.00815 -0.00001 0.00000 -0.00271 -0.00271 0.00544 D64 -1.79092 0.00000 0.00000 -0.00152 -0.00152 -1.79244 D65 1.85393 -0.00001 0.00000 -0.00108 -0.00108 1.85285 D66 -0.00436 0.00000 0.00000 -0.00251 -0.00251 -0.00687 D67 0.00260 -0.00001 0.00000 -0.00358 -0.00358 -0.00099 D68 -1.79648 0.00000 0.00000 -0.00239 -0.00239 -1.79887 D69 1.84838 -0.00001 0.00000 -0.00196 -0.00196 1.84642 D70 1.79308 0.00000 0.00000 -0.00128 -0.00128 1.79179 D71 1.80003 -0.00001 0.00000 -0.00235 -0.00235 1.79767 D72 0.00095 0.00000 0.00000 -0.00116 -0.00116 -0.00021 D73 -2.63738 -0.00001 0.00000 -0.00073 -0.00073 -2.63810 D74 -1.85255 0.00002 0.00000 -0.00080 -0.00080 -1.85335 D75 -1.84560 0.00001 0.00000 -0.00187 -0.00187 -1.84747 D76 2.63851 0.00001 0.00000 -0.00068 -0.00068 2.63783 D77 0.00018 0.00000 0.00000 -0.00024 -0.00024 -0.00006 D78 -1.93978 0.00000 0.00000 0.00062 0.00062 -1.93916 D79 1.20452 0.00000 0.00000 0.00087 0.00087 1.20539 D80 -2.34703 0.00000 0.00000 0.00082 0.00082 -2.34621 D81 0.79727 0.00000 0.00000 0.00106 0.00106 0.79834 D82 2.68095 0.00001 0.00000 0.00076 0.00076 2.68170 D83 -0.45793 0.00001 0.00000 0.00100 0.00100 -0.45694 D84 0.00974 -0.00001 0.00000 0.00022 0.00022 0.00996 D85 -3.12914 0.00000 0.00000 0.00046 0.00046 -3.12868 D86 1.93892 -0.00001 0.00000 0.00046 0.00046 1.93938 D87 -1.20573 0.00000 0.00000 0.00053 0.00053 -1.20520 D88 2.34578 0.00000 0.00000 0.00075 0.00075 2.34653 D89 -0.79887 0.00001 0.00000 0.00082 0.00082 -0.79805 D90 -0.01005 0.00000 0.00000 0.00019 0.00019 -0.00986 D91 3.12849 0.00001 0.00000 0.00026 0.00026 3.12875 D92 -2.68192 -0.00001 0.00000 0.00044 0.00044 -2.68148 D93 0.45662 -0.00001 0.00000 0.00051 0.00051 0.45713 D94 -0.01603 0.00001 0.00000 -0.00010 -0.00010 -0.01613 D95 3.12343 0.00000 0.00000 -0.00029 -0.00029 3.12313 D96 0.01614 0.00000 0.00000 -0.00005 -0.00005 0.01609 D97 -3.12304 -0.00001 0.00000 -0.00011 -0.00011 -3.12314 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004832 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-1.666479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118959 0.695895 -0.770532 2 1 0 2.735530 1.252425 -1.490937 3 6 0 2.118357 -0.700879 -0.771473 4 1 0 2.734515 -1.256947 -1.492586 5 6 0 1.174568 1.352874 0.017434 6 1 0 1.017130 2.438814 -0.087031 7 6 0 1.173307 -1.358136 0.015533 8 1 0 1.015148 -2.443803 -0.090499 9 6 0 0.755468 0.757659 1.317242 10 1 0 -0.258307 1.142936 1.612592 11 1 0 1.474323 1.126190 2.101894 12 6 0 0.754585 -0.764434 1.316118 13 1 0 1.472789 -1.134997 2.100409 14 1 0 -0.259708 -1.148946 1.610688 15 6 0 -0.474815 0.704058 -1.235183 16 1 0 -0.107361 1.346109 -2.039220 17 6 0 -0.475751 -0.706097 -1.235788 18 1 0 -0.109296 -1.347951 -2.040502 19 8 0 -2.275267 -0.000433 0.118832 20 6 0 -1.616867 1.139177 -0.385987 21 6 0 -1.618311 -1.140478 -0.386912 22 8 0 -2.080679 2.218297 -0.054199 23 8 0 -2.083501 -2.219264 -0.055978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396775 2.171158 0.000000 4 H 2.171144 2.509373 1.099484 0.000000 5 C 1.394412 2.172988 2.393954 3.394814 0.000000 6 H 2.172318 2.516222 3.396886 4.310875 1.102255 7 C 2.393992 3.394852 1.394447 2.173023 2.711010 8 H 3.396844 4.310806 2.172229 2.516087 3.801555 9 C 2.494338 3.471500 2.889210 3.983767 1.489774 10 H 3.395662 4.313576 3.838223 4.935439 2.154468 11 H 2.975153 3.809857 3.465429 4.493073 2.118067 12 C 2.889322 3.983895 2.494383 3.471528 2.519118 13 H 3.465834 4.493559 2.975386 3.810044 3.258408 14 H 3.838190 4.935394 3.395681 4.313623 3.294649 15 C 2.635077 3.266869 2.985535 3.769827 2.170363 16 H 2.643642 2.896794 3.278897 3.892424 2.423471 17 C 2.985727 3.770044 2.635340 3.267291 2.921212 18 H 3.279520 3.893200 2.644159 2.897543 3.630133 19 O 4.537076 5.410091 4.537312 5.410490 3.707166 20 C 3.781636 4.491892 4.181663 5.089253 2.828520 21 C 4.181700 5.089281 3.782040 4.492569 3.765697 22 O 4.524135 5.117909 5.164104 6.110022 3.369083 23 O 5.164244 6.110220 4.524714 5.118904 4.835347 6 7 8 9 10 6 H 0.000000 7 C 3.801544 0.000000 8 H 4.882619 1.102239 0.000000 9 C 2.206067 2.519052 3.506926 0.000000 10 H 2.488926 3.294765 4.169761 1.124015 0.000000 11 H 2.592951 3.258126 4.214533 1.126165 1.800474 12 C 3.506929 1.489742 2.206070 1.522094 2.179887 13 H 4.214812 2.118063 2.592776 2.170264 2.902351 14 H 4.169482 2.154486 2.489167 2.179871 2.291884 15 C 2.559986 2.921171 3.665968 2.833962 2.889517 16 H 2.503902 3.629746 4.406923 3.515193 3.660573 17 C 3.665897 2.170334 2.560096 3.190054 3.402862 18 H 4.407320 2.423314 2.503553 4.056582 4.424005 19 O 4.102703 3.707652 4.103743 3.346078 2.758031 20 C 2.952349 3.766014 4.455622 2.945253 2.416613 21 C 4.454975 2.828863 2.953240 3.484522 3.325900 22 O 3.105821 4.835716 5.596484 3.472469 2.693628 23 O 5.595763 3.369489 3.106966 4.336767 4.173709 11 12 13 14 15 11 H 0.000000 12 C 2.170237 0.000000 13 H 2.261189 1.126165 0.000000 14 H 2.902481 1.124016 1.800436 0.000000 15 C 3.887598 3.190145 4.278020 3.402774 0.000000 16 H 4.438345 4.056554 5.078315 4.423837 1.092579 17 C 4.277872 2.833611 3.887284 2.888808 1.410155 18 H 5.078254 3.514780 4.437960 3.659701 2.234476 19 O 4.388763 3.346220 4.388827 2.758114 2.360357 20 C 3.968019 3.484922 4.571653 3.326274 1.488202 21 C 4.571250 2.944886 3.967581 2.415839 2.330120 22 O 4.298776 4.337415 5.339855 4.174459 2.503286 23 O 5.339157 3.471874 4.298004 2.692504 3.538956 16 17 18 19 20 16 H 0.000000 17 C 2.234449 0.000000 18 H 2.694061 1.092626 0.000000 19 O 3.342181 2.360341 3.342149 0.000000 20 C 2.248245 2.330095 3.346042 1.409625 0.000000 21 C 3.346073 1.488193 2.248228 1.409635 2.279656 22 O 2.931723 3.538929 4.533197 2.233957 1.220534 23 O 4.533240 2.503295 2.931725 2.233953 3.406727 21 22 23 21 C 0.000000 22 O 3.406736 0.000000 23 O 1.220532 4.437562 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 -2.306580 -0.698932 -0.663232 2 1 0 -2.914928 -1.255618 -1.390475 3 6 0 -2.306922 0.697843 -0.663670 4 1 0 -2.915609 1.253754 -1.391219 5 6 0 -1.370335 -1.355555 0.134688 6 1 0 -1.211032 -2.441350 0.031549 7 6 0 -1.370905 1.355455 0.133765 8 1 0 -1.212347 2.441268 0.029839 9 6 0 -0.965751 -0.760528 1.439173 10 1 0 0.045027 -1.145224 1.745354 11 1 0 -1.692816 -1.129832 2.215857 12 6 0 -0.965896 0.761565 1.438600 13 1 0 -1.692809 1.131356 2.215194 14 1 0 0.044883 1.146660 1.744281 15 6 0 0.292082 -0.705164 -1.099751 16 1 0 -0.066199 -1.347173 -1.907951 17 6 0 0.292062 0.704991 -1.099844 18 1 0 -0.066090 1.346888 -1.908254 19 8 0 2.077273 0.000057 0.273946 20 6 0 1.425161 -1.139817 -0.238384 21 6 0 1.425058 1.139839 -0.238482 22 8 0 1.886087 -2.218741 0.098027 23 8 0 1.885898 2.218821 0.097858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200943 0.8808338 0.6753916 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5580618161 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198266174E-01 A.U. after 19 cycles Convg = 0.3879D-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 -0.000015423 -0.000032428 0.000014266 2 1 -0.000001373 -0.000000674 0.000000912 3 6 -0.000041681 0.000021738 0.000029097 4 1 -0.000004143 -0.000001822 0.000001615 5 6 -0.000015031 -0.000022825 -0.000020601 6 1 0.000013507 -0.000004618 0.000001332 7 6 0.000022276 0.000033486 -0.000055158 8 1 -0.000000460 -0.000005261 0.000004445 9 6 0.000003593 -0.000000556 -0.000005348 10 1 -0.000001756 -0.000001346 -0.000001757 11 1 -0.000002561 0.000001307 0.000002966 12 6 0.000005711 0.000014384 0.000008960 13 1 0.000000691 0.000003121 0.000003370 14 1 0.000001508 -0.000003458 0.000002275 15 6 0.000005302 -0.000024762 0.000029581 16 1 -0.000006130 -0.000006709 -0.000003300 17 6 0.000041019 -0.000001938 -0.000016135 18 1 -0.000013012 0.000025351 0.000017908 19 8 -0.000004473 -0.000001664 0.000007302 20 6 0.000010920 -0.000007632 -0.000011568 21 6 0.000001126 0.000018199 -0.000015473 22 8 0.000000377 0.000002479 0.000003396 23 8 0.000000015 -0.000004372 0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055158 RMS 0.000015593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056079 RMS 0.000007564 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 17 18 19 26 27 29 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 --- -0.06036 0.00098 0.00269 0.00545 0.00673 Eigenvalues --- 0.00813 0.00969 0.01148 0.01336 0.01431 Eigenvalues --- 0.01521 0.01709 0.02079 0.02204 0.02497 Eigenvalues --- 0.02523 0.02684 0.03081 0.03298 0.03338 Eigenvalues --- 0.03508 0.03854 0.05067 0.05155 0.05285 Eigenvalues --- 0.06024 0.06368 0.06404 0.06714 0.07300 Eigenvalues --- 0.07610 0.10080 0.10110 0.10213 0.10714 Eigenvalues --- 0.11766 0.14546 0.15915 0.16787 0.23153 Eigenvalues --- 0.24286 0.25571 0.26009 0.26379 0.29760 Eigenvalues --- 0.30168 0.30829 0.32201 0.32295 0.34175 Eigenvalues --- 0.34640 0.36389 0.36607 0.36759 0.37364 Eigenvalues --- 0.39726 0.41143 0.45277 0.50048 0.58566 Eigenvalues --- 0.70203 1.18800 1.19594 Eigenvectors required to have negative eigenvalues: R8 R13 R10 R15 R9 1 0.43397 0.42882 0.23765 0.22212 0.21550 R14 D76 D92 D73 D83 1 0.17751 0.14922 -0.13944 -0.13751 0.13024 RFO step: Lambda0=3.720230641D-09 Lambda=-5.52755618D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018202 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63952 -0.00004 0.00000 -0.00001 -0.00001 2.63951 R3 2.63506 -0.00003 0.00000 -0.00008 -0.00008 2.63497 R4 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R5 2.63512 -0.00006 0.00000 -0.00018 -0.00018 2.63495 R6 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 R7 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R8 4.10139 -0.00001 0.00000 -0.00003 -0.00003 4.10136 R9 4.57970 0.00000 0.00000 0.00003 0.00003 4.57973 R10 4.83767 0.00000 0.00000 0.00023 0.00023 4.83790 R11 2.08293 0.00001 0.00000 0.00003 0.00003 2.08296 R12 2.81520 0.00001 0.00000 0.00005 0.00005 2.81526 R13 4.10134 -0.00001 0.00000 0.00023 0.00023 4.10157 R14 4.57940 -0.00001 0.00000 0.00028 0.00028 4.57968 R15 4.83788 0.00000 0.00000 0.00024 0.00024 4.83812 R16 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R17 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.87634 -0.00001 0.00000 -0.00002 -0.00002 2.87632 R19 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.66481 -0.00004 0.00000 -0.00009 -0.00009 2.66472 R23 2.81229 -0.00001 0.00000 -0.00002 -0.00002 2.81228 R24 2.06476 -0.00003 0.00000 -0.00013 -0.00013 2.06463 R25 2.81228 -0.00001 0.00000 -0.00001 -0.00001 2.81227 R26 2.66381 0.00000 0.00000 0.00001 0.00001 2.66381 R27 2.66382 0.00000 0.00000 0.00000 0.00000 2.66383 R28 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R29 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 A1 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A2 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A3 2.06149 0.00000 0.00000 0.00002 0.00002 2.06151 A4 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A5 2.06150 0.00001 0.00000 0.00002 0.00002 2.06152 A6 2.10782 -0.00001 0.00000 -0.00002 -0.00002 2.10780 A7 2.10291 0.00000 0.00000 -0.00011 -0.00011 2.10281 A8 2.08900 0.00000 0.00000 0.00009 0.00009 2.08909 A9 1.61852 -0.00001 0.00000 -0.00001 -0.00001 1.61851 A10 1.44787 -0.00001 0.00000 0.00005 0.00005 1.44792 A11 2.02209 0.00000 0.00000 -0.00001 -0.00001 2.02208 A12 1.41696 0.00000 0.00000 0.00005 0.00005 1.41701 A13 1.74196 0.00001 0.00000 -0.00007 -0.00007 1.74189 A14 2.20248 0.00001 0.00000 -0.00009 -0.00009 2.20239 A15 2.10274 0.00000 0.00000 0.00008 0.00008 2.10282 A16 2.08906 0.00000 0.00000 -0.00001 -0.00001 2.08905 A17 1.61876 0.00000 0.00000 -0.00021 -0.00021 1.61855 A18 1.44837 0.00000 0.00000 -0.00029 -0.00029 1.44808 A19 2.02215 0.00000 0.00000 -0.00004 -0.00004 2.02211 A20 1.41677 0.00000 0.00000 0.00017 0.00017 1.41693 A21 1.74168 0.00001 0.00000 0.00014 0.00014 1.74182 A22 2.20219 0.00000 0.00000 0.00010 0.00010 2.20230 A23 1.92414 0.00000 0.00000 0.00003 0.00003 1.92417 A24 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A25 1.98128 -0.00001 0.00000 -0.00004 -0.00004 1.98124 A26 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A27 1.92031 0.00000 0.00000 0.00000 0.00000 1.92030 A28 1.90512 0.00000 0.00000 0.00003 0.00003 1.90515 A29 1.98123 -0.00001 0.00000 0.00002 0.00002 1.98125 A30 1.87299 0.00001 0.00000 0.00001 0.00001 1.87300 A31 1.92420 0.00000 0.00000 -0.00005 -0.00005 1.92415 A32 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A33 1.92029 0.00000 0.00000 0.00003 0.00003 1.92031 A34 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A35 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A36 1.73803 -0.00001 0.00000 0.00008 0.00008 1.73811 A37 1.30346 0.00000 0.00000 -0.00004 -0.00004 1.30342 A38 2.31614 0.00000 0.00000 -0.00004 -0.00004 2.31609 A39 1.56398 0.00000 0.00000 0.00017 0.00017 1.56416 A40 2.19883 -0.00001 0.00000 -0.00006 -0.00006 2.19877 A41 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A42 1.86723 0.00001 0.00000 0.00003 0.00003 1.86727 A43 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A44 1.73837 0.00000 0.00000 -0.00014 -0.00014 1.73822 A45 2.31609 0.00000 0.00000 -0.00001 -0.00001 2.31608 A46 1.30303 0.00001 0.00000 0.00019 0.00019 1.30323 A47 1.56460 0.00000 0.00000 -0.00022 -0.00022 1.56439 A48 2.19881 0.00000 0.00000 -0.00005 -0.00005 2.19876 A49 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A50 2.10149 0.00000 0.00000 0.00009 0.00009 2.10158 A51 1.88354 -0.00001 0.00000 -0.00003 -0.00003 1.88351 A52 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A53 2.35356 0.00000 0.00000 0.00001 0.00001 2.35356 A54 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A55 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A56 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A57 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 D1 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D2 -2.97306 0.00000 0.00000 -0.00004 -0.00004 -2.97311 D3 2.97324 0.00000 0.00000 -0.00016 -0.00016 2.97309 D4 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D5 0.02362 0.00000 0.00000 -0.00023 -0.00023 0.02339 D6 -2.71092 0.00000 0.00000 -0.00016 -0.00016 -2.71107 D7 1.77604 0.00000 0.00000 -0.00008 -0.00008 1.77596 D8 1.33976 0.00000 0.00000 -0.00010 -0.00010 1.33966 D9 -2.94888 0.00000 0.00000 -0.00015 -0.00015 -2.94903 D10 0.59976 0.00000 0.00000 -0.00008 -0.00008 0.59969 D11 -1.19646 0.00000 0.00000 0.00000 0.00000 -1.19646 D12 -1.63275 0.00000 0.00000 -0.00002 -0.00002 -1.63277 D13 2.94897 0.00000 0.00000 0.00003 0.00003 2.94900 D14 -0.59981 0.00000 0.00000 0.00009 0.00009 -0.59971 D15 1.19625 0.00000 0.00000 0.00013 0.00013 1.19638 D16 1.63269 0.00000 0.00000 0.00003 0.00003 1.63273 D17 -0.02352 0.00000 0.00000 0.00006 0.00006 -0.02346 D18 2.71089 0.00000 0.00000 0.00013 0.00013 2.71102 D19 -1.77624 0.00000 0.00000 0.00016 0.00016 -1.77608 D20 -1.33980 0.00000 0.00000 0.00007 0.00007 -1.33973 D21 -2.73758 0.00000 0.00000 0.00038 0.00038 -2.73720 D22 1.53243 0.00000 0.00000 0.00041 0.00041 1.53284 D23 -0.57413 0.00000 0.00000 0.00037 0.00037 -0.57376 D24 0.79286 0.00001 0.00000 0.00047 0.00047 0.79333 D25 -1.22031 0.00001 0.00000 0.00050 0.00050 -1.21981 D26 2.95631 0.00001 0.00000 0.00046 0.00046 2.95678 D27 -1.01188 0.00000 0.00000 0.00034 0.00034 -1.01153 D28 -3.02505 0.00000 0.00000 0.00037 0.00037 -3.02468 D29 1.15158 0.00000 0.00000 0.00033 0.00033 1.15191 D30 -0.92206 0.00000 0.00000 0.00046 0.00046 -0.92159 D31 -2.93523 0.00000 0.00000 0.00049 0.00049 -2.93474 D32 1.24140 0.00000 0.00000 0.00045 0.00045 1.24185 D33 1.03654 -0.00001 0.00000 -0.00021 -0.00021 1.03634 D34 2.97941 0.00000 0.00000 -0.00014 -0.00014 2.97927 D35 -1.07118 -0.00001 0.00000 -0.00028 -0.00028 -1.07146 D36 0.87170 0.00000 0.00000 -0.00022 -0.00022 0.87148 D37 0.57379 0.00000 0.00000 0.00019 0.00019 0.57398 D38 -1.53281 0.00000 0.00000 0.00020 0.00020 -1.53261 D39 2.73723 0.00000 0.00000 0.00021 0.00021 2.73743 D40 -2.95683 0.00000 0.00000 0.00028 0.00028 -2.95655 D41 1.21976 0.00000 0.00000 0.00029 0.00029 1.22005 D42 -0.79339 0.00000 0.00000 0.00030 0.00030 -0.79309 D43 -1.15204 0.00000 0.00000 0.00036 0.00036 -1.15169 D44 3.02455 0.00000 0.00000 0.00036 0.00036 3.02491 D45 1.01139 0.00000 0.00000 0.00037 0.00037 1.01177 D46 -1.24230 0.00000 0.00000 0.00054 0.00054 -1.24176 D47 2.93429 0.00000 0.00000 0.00054 0.00054 2.93483 D48 0.92114 0.00000 0.00000 0.00055 0.00055 0.92169 D49 -1.03572 0.00000 0.00000 -0.00026 -0.00026 -1.03598 D50 -2.97876 0.00000 0.00000 -0.00019 -0.00019 -2.97895 D51 1.07207 0.00000 0.00000 -0.00029 -0.00029 1.07178 D52 -0.87097 0.00000 0.00000 -0.00022 -0.00022 -0.87119 D53 0.00024 0.00000 0.00000 -0.00039 -0.00039 -0.00015 D54 2.08861 0.00000 0.00000 -0.00038 -0.00038 2.08823 D55 -2.16533 0.00000 0.00000 -0.00036 -0.00036 -2.16569 D56 2.16578 0.00000 0.00000 -0.00038 -0.00038 2.16540 D57 -2.02904 0.00000 0.00000 -0.00037 -0.00037 -2.02941 D58 0.00021 0.00000 0.00000 -0.00036 -0.00036 -0.00015 D59 -2.08809 0.00000 0.00000 -0.00043 -0.00043 -2.08853 D60 0.00027 0.00000 0.00000 -0.00042 -0.00042 -0.00015 D61 2.02952 0.00000 0.00000 -0.00041 -0.00041 2.02912 D62 -0.00044 0.00000 0.00000 0.00023 0.00023 -0.00021 D63 0.00544 0.00000 0.00000 0.00041 0.00041 0.00585 D64 -1.79244 -0.00001 0.00000 0.00016 0.00016 -1.79228 D65 1.85285 0.00000 0.00000 0.00007 0.00007 1.85292 D66 -0.00687 0.00001 0.00000 0.00041 0.00041 -0.00646 D67 -0.00099 0.00000 0.00000 0.00058 0.00058 -0.00040 D68 -1.79887 0.00000 0.00000 0.00033 0.00033 -1.79854 D69 1.84642 0.00000 0.00000 0.00024 0.00024 1.84666 D70 1.79179 0.00000 0.00000 0.00024 0.00024 1.79203 D71 1.79767 0.00000 0.00000 0.00042 0.00042 1.79809 D72 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00005 D73 -2.63810 0.00000 0.00000 0.00008 0.00008 -2.63803 D74 -1.85335 0.00000 0.00000 0.00014 0.00014 -1.85321 D75 -1.84747 0.00000 0.00000 0.00032 0.00032 -1.84715 D76 2.63783 0.00000 0.00000 0.00007 0.00007 2.63790 D77 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D78 -1.93916 0.00000 0.00000 -0.00005 -0.00005 -1.93920 D79 1.20539 0.00000 0.00000 -0.00007 -0.00007 1.20532 D80 -2.34621 0.00000 0.00000 -0.00006 -0.00006 -2.34627 D81 0.79834 0.00000 0.00000 -0.00008 -0.00008 0.79826 D82 2.68170 0.00000 0.00000 -0.00013 -0.00013 2.68158 D83 -0.45694 0.00000 0.00000 -0.00015 -0.00015 -0.45708 D84 0.00996 0.00000 0.00000 -0.00002 -0.00002 0.00994 D85 -3.12868 0.00000 0.00000 -0.00004 -0.00004 -3.12872 D86 1.93938 -0.00001 0.00000 0.00001 0.00001 1.93939 D87 -1.20520 0.00000 0.00000 0.00014 0.00014 -1.20506 D88 2.34653 0.00000 0.00000 -0.00005 -0.00005 2.34648 D89 -0.79805 0.00000 0.00000 0.00008 0.00008 -0.79797 D90 -0.00986 0.00000 0.00000 0.00006 0.00006 -0.00980 D91 3.12875 0.00000 0.00000 0.00019 0.00019 3.12894 D92 -2.68148 0.00000 0.00000 0.00003 0.00003 -2.68145 D93 0.45713 0.00001 0.00000 0.00016 0.00016 0.45728 D94 -0.01613 0.00000 0.00000 0.00006 0.00006 -0.01607 D95 3.12313 0.00000 0.00000 0.00008 0.00008 3.12321 D96 0.01609 0.00000 0.00000 -0.00008 -0.00008 0.01601 D97 -3.12314 0.00000 0.00000 -0.00018 -0.00018 -3.12332 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.577774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R9 R(5,16) 2.4235 -DE/DX = 0.0 ! ! R10 R(6,15) 2.56 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R12 R(7,12) 1.4897 -DE/DX = 0.0 ! ! R13 R(7,17) 2.1703 -DE/DX = 0.0 ! ! R14 R(7,18) 2.4233 -DE/DX = 0.0 ! ! R15 R(8,17) 2.5601 -DE/DX = 0.0 ! ! R16 R(9,10) 1.124 -DE/DX = 0.0 ! ! R17 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R19 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R20 R(12,14) 1.124 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4102 -DE/DX = 0.0 ! ! R23 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4882 -DE/DX = 0.0 ! ! R26 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R27 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R28 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R29 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.396 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7686 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1148 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3947 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1154 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7691 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.488 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6908 -DE/DX = 0.0 ! ! A9 A(1,5,15) 92.7345 -DE/DX = 0.0 ! ! A10 A(1,5,16) 82.9566 -DE/DX = 0.0 ! ! A11 A(6,5,9) 115.8571 -DE/DX = 0.0 ! ! A12 A(6,5,16) 81.1857 -DE/DX = 0.0 ! ! A13 A(9,5,15) 99.8067 -DE/DX = 0.0 ! ! A14 A(9,5,16) 126.1928 -DE/DX = 0.0 ! ! A15 A(3,7,8) 120.4779 -DE/DX = 0.0 ! ! A16 A(3,7,12) 119.6942 -DE/DX = 0.0 ! ! A17 A(3,7,17) 92.7479 -DE/DX = 0.0 ! ! A18 A(3,7,18) 82.9853 -DE/DX = 0.0 ! ! A19 A(8,7,12) 115.8608 -DE/DX = 0.0 ! ! A20 A(8,7,18) 81.1747 -DE/DX = 0.0 ! ! A21 A(12,7,17) 99.7911 -DE/DX = 0.0 ! ! A22 A(12,7,18) 126.1763 -DE/DX = 0.0 ! ! A23 A(5,9,10) 110.2451 -DE/DX = 0.0 ! ! A24 A(5,9,11) 107.3126 -DE/DX = 0.0 ! ! A25 A(5,9,12) 113.5189 -DE/DX = 0.0 ! ! A26 A(10,9,11) 106.2882 -DE/DX = 0.0 ! ! A27 A(10,9,12) 110.0256 -DE/DX = 0.0 ! ! A28 A(11,9,12) 109.1553 -DE/DX = 0.0 ! ! A29 A(7,12,9) 113.5162 -DE/DX = 0.0 ! ! A30 A(7,12,13) 107.3144 -DE/DX = 0.0 ! ! A31 A(7,12,14) 110.2487 -DE/DX = 0.0 ! ! A32 A(9,12,13) 109.1574 -DE/DX = 0.0 ! ! A33 A(9,12,14) 110.0242 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.2849 -DE/DX = 0.0 ! ! A35 A(5,15,17) 107.4393 -DE/DX = 0.0 ! ! A36 A(5,15,20) 99.582 -DE/DX = 0.0 ! ! A37 A(6,15,16) 74.6826 -DE/DX = 0.0 ! ! A38 A(6,15,17) 132.7048 -DE/DX = 0.0 ! ! A39 A(6,15,20) 89.6097 -DE/DX = 0.0 ! ! A40 A(16,15,17) 125.9837 -DE/DX = 0.0 ! ! A41 A(16,15,20) 120.411 -DE/DX = 0.0 ! ! A42 A(17,15,20) 106.9846 -DE/DX = 0.0 ! ! A43 A(7,17,15) 107.4384 -DE/DX = 0.0 ! ! A44 A(7,17,21) 99.601 -DE/DX = 0.0 ! ! A45 A(8,17,15) 132.7022 -DE/DX = 0.0 ! ! A46 A(8,17,18) 74.6584 -DE/DX = 0.0 ! ! A47 A(8,17,21) 89.6452 -DE/DX = 0.0 ! ! A48 A(15,17,18) 125.9823 -DE/DX = 0.0 ! ! A49 A(15,17,21) 106.9867 -DE/DX = 0.0 ! ! A50 A(18,17,21) 120.4065 -DE/DX = 0.0 ! ! A51 A(20,19,21) 107.9189 -DE/DX = 0.0 ! ! A52 A(15,20,19) 109.0512 -DE/DX = 0.0 ! ! A53 A(15,20,22) 134.8488 -DE/DX = 0.0 ! ! A54 A(19,20,22) 116.0998 -DE/DX = 0.0 ! ! A55 A(17,21,19) 109.05 -DE/DX = 0.0 ! ! A56 A(17,21,23) 134.8509 -DE/DX = 0.0 ! ! A57 A(19,21,23) 116.0989 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0047 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.344 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3542 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3534 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.3241 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 101.7598 -DE/DX = 0.0 ! ! D8 D(2,1,5,16) 76.7625 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -168.9586 -DE/DX = 0.0 ! ! D10 D(3,1,5,9) 34.3639 -DE/DX = 0.0 ! ! D11 D(3,1,5,15) -68.5522 -DE/DX = 0.0 ! ! D12 D(3,1,5,16) -93.5495 -DE/DX = 0.0 ! ! D13 D(1,3,7,8) 168.9635 -DE/DX = 0.0 ! ! D14 D(1,3,7,12) -34.3664 -DE/DX = 0.0 ! ! D15 D(1,3,7,17) 68.5401 -DE/DX = 0.0 ! ! D16 D(1,3,7,18) 93.5463 -DE/DX = 0.0 ! ! D17 D(4,3,7,8) -1.3475 -DE/DX = 0.0 ! ! D18 D(4,3,7,12) 155.3226 -DE/DX = 0.0 ! ! D19 D(4,3,7,17) -101.771 -DE/DX = 0.0 ! ! D20 D(4,3,7,18) -76.7647 -DE/DX = 0.0 ! ! D21 D(1,5,9,10) -156.8519 -DE/DX = 0.0 ! ! D22 D(1,5,9,11) 87.8019 -DE/DX = 0.0 ! ! D23 D(1,5,9,12) -32.895 -DE/DX = 0.0 ! ! D24 D(6,5,9,10) 45.4275 -DE/DX = 0.0 ! ! D25 D(6,5,9,11) -69.9188 -DE/DX = 0.0 ! ! D26 D(6,5,9,12) 169.3844 -DE/DX = 0.0 ! ! D27 D(15,5,9,10) -57.9763 -DE/DX = 0.0 ! ! D28 D(15,5,9,11) -173.3226 -DE/DX = 0.0 ! ! D29 D(15,5,9,12) 65.9806 -DE/DX = 0.0 ! ! D30 D(16,5,9,10) -52.8299 -DE/DX = 0.0 ! ! D31 D(16,5,9,11) -168.1762 -DE/DX = 0.0 ! ! D32 D(16,5,9,12) 71.127 -DE/DX = 0.0 ! ! D33 D(1,5,15,17) 59.3894 -DE/DX = 0.0 ! ! D34 D(1,5,15,20) 170.7079 -DE/DX = 0.0 ! ! D35 D(9,5,15,17) -61.3739 -DE/DX = 0.0 ! ! D36 D(9,5,15,20) 49.9446 -DE/DX = 0.0 ! ! D37 D(3,7,12,9) 32.8756 -DE/DX = 0.0 ! ! D38 D(3,7,12,13) -87.8234 -DE/DX = 0.0 ! ! D39 D(3,7,12,14) 156.8315 -DE/DX = 0.0 ! ! D40 D(8,7,12,9) -169.414 -DE/DX = 0.0 ! ! D41 D(8,7,12,13) 69.887 -DE/DX = 0.0 ! ! D42 D(8,7,12,14) -45.4581 -DE/DX = 0.0 ! ! D43 D(17,7,12,9) -66.0072 -DE/DX = 0.0 ! ! D44 D(17,7,12,13) 173.2938 -DE/DX = 0.0 ! ! D45 D(17,7,12,14) 57.9487 -DE/DX = 0.0 ! ! D46 D(18,7,12,9) -71.1785 -DE/DX = 0.0 ! ! D47 D(18,7,12,13) 168.1225 -DE/DX = 0.0 ! ! D48 D(18,7,12,14) 52.7773 -DE/DX = 0.0 ! ! D49 D(3,7,17,15) -59.3423 -DE/DX = 0.0 ! ! D50 D(3,7,17,21) -170.6705 -DE/DX = 0.0 ! ! D51 D(12,7,17,15) 61.4251 -DE/DX = 0.0 ! ! D52 D(12,7,17,21) -49.903 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0137 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6684 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.0641 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0899 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2555 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0121 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.639 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0156 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2832 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0253 -DE/DX = 0.0 ! ! D63 D(5,15,17,8) 0.3118 -DE/DX = 0.0 ! ! D64 D(5,15,17,18) -102.6994 -DE/DX = 0.0 ! ! D65 D(5,15,17,21) 106.1604 -DE/DX = 0.0 ! ! D66 D(6,15,17,7) -0.3936 -DE/DX = 0.0 ! ! D67 D(6,15,17,8) -0.0566 -DE/DX = 0.0 ! ! D68 D(6,15,17,18) -103.0678 -DE/DX = 0.0 ! ! D69 D(6,15,17,21) 105.7921 -DE/DX = 0.0 ! ! D70 D(16,15,17,7) 102.662 -DE/DX = 0.0 ! ! D71 D(16,15,17,8) 102.9991 -DE/DX = 0.0 ! ! D72 D(16,15,17,18) -0.0121 -DE/DX = 0.0 ! ! D73 D(16,15,17,21) -151.1522 -DE/DX = 0.0 ! ! D74 D(20,15,17,7) -106.1891 -DE/DX = 0.0 ! ! D75 D(20,15,17,8) -105.852 -DE/DX = 0.0 ! ! D76 D(20,15,17,18) 151.1368 -DE/DX = 0.0 ! ! D77 D(20,15,17,21) -0.0034 -DE/DX = 0.0 ! ! D78 D(5,15,20,19) -111.1054 -DE/DX = 0.0 ! ! D79 D(5,15,20,22) 69.0637 -DE/DX = 0.0 ! ! D80 D(6,15,20,19) -134.4278 -DE/DX = 0.0 ! ! D81 D(6,15,20,22) 45.7413 -DE/DX = 0.0 ! ! D82 D(16,15,20,19) 153.6504 -DE/DX = 0.0 ! ! D83 D(16,15,20,22) -26.1805 -DE/DX = 0.0 ! ! D84 D(17,15,20,19) 0.5707 -DE/DX = 0.0 ! ! D85 D(17,15,20,22) -179.2602 -DE/DX = 0.0 ! ! D86 D(7,17,21,19) 111.1183 -DE/DX = 0.0 ! ! D87 D(7,17,21,23) -69.0528 -DE/DX = 0.0 ! ! D88 D(8,17,21,19) 134.4463 -DE/DX = 0.0 ! ! D89 D(8,17,21,23) -45.7248 -DE/DX = 0.0 ! ! D90 D(15,17,21,19) -0.565 -DE/DX = 0.0 ! ! D91 D(15,17,21,23) 179.2639 -DE/DX = 0.0 ! ! D92 D(18,17,21,19) -153.6374 -DE/DX = 0.0 ! ! D93 D(18,17,21,23) 26.1914 -DE/DX = 0.0 ! ! D94 D(21,19,20,15) -0.9241 -DE/DX = 0.0 ! ! D95 D(21,19,20,22) 178.9424 -DE/DX = 0.0 ! ! D96 D(20,19,21,17) 0.922 -DE/DX = 0.0 ! ! D97 D(20,19,21,23) -178.9429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118959 0.695895 -0.770532 2 1 0 2.735530 1.252425 -1.490937 3 6 0 2.118357 -0.700879 -0.771473 4 1 0 2.734515 -1.256947 -1.492586 5 6 0 1.174568 1.352874 0.017434 6 1 0 1.017130 2.438814 -0.087031 7 6 0 1.173307 -1.358136 0.015533 8 1 0 1.015148 -2.443803 -0.090499 9 6 0 0.755468 0.757659 1.317242 10 1 0 -0.258307 1.142936 1.612592 11 1 0 1.474323 1.126190 2.101894 12 6 0 0.754585 -0.764434 1.316118 13 1 0 1.472789 -1.134997 2.100409 14 1 0 -0.259708 -1.148946 1.610688 15 6 0 -0.474815 0.704058 -1.235183 16 1 0 -0.107361 1.346109 -2.039220 17 6 0 -0.475751 -0.706097 -1.235788 18 1 0 -0.109296 -1.347951 -2.040502 19 8 0 -2.275267 -0.000433 0.118832 20 6 0 -1.616867 1.139177 -0.385987 21 6 0 -1.618311 -1.140478 -0.386912 22 8 0 -2.080679 2.218297 -0.054199 23 8 0 -2.083501 -2.219264 -0.055978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396775 2.171158 0.000000 4 H 2.171144 2.509373 1.099484 0.000000 5 C 1.394412 2.172988 2.393954 3.394814 0.000000 6 H 2.172318 2.516222 3.396886 4.310875 1.102255 7 C 2.393992 3.394852 1.394447 2.173023 2.711010 8 H 3.396844 4.310806 2.172229 2.516087 3.801555 9 C 2.494338 3.471500 2.889210 3.983767 1.489774 10 H 3.395662 4.313576 3.838223 4.935439 2.154468 11 H 2.975153 3.809857 3.465429 4.493073 2.118067 12 C 2.889322 3.983895 2.494383 3.471528 2.519118 13 H 3.465834 4.493559 2.975386 3.810044 3.258408 14 H 3.838190 4.935394 3.395681 4.313623 3.294649 15 C 2.635077 3.266869 2.985535 3.769827 2.170363 16 H 2.643642 2.896794 3.278897 3.892424 2.423471 17 C 2.985727 3.770044 2.635340 3.267291 2.921212 18 H 3.279520 3.893200 2.644159 2.897543 3.630133 19 O 4.537076 5.410091 4.537312 5.410490 3.707166 20 C 3.781636 4.491892 4.181663 5.089253 2.828520 21 C 4.181700 5.089281 3.782040 4.492569 3.765697 22 O 4.524135 5.117909 5.164104 6.110022 3.369083 23 O 5.164244 6.110220 4.524714 5.118904 4.835347 6 7 8 9 10 6 H 0.000000 7 C 3.801544 0.000000 8 H 4.882619 1.102239 0.000000 9 C 2.206067 2.519052 3.506926 0.000000 10 H 2.488926 3.294765 4.169761 1.124015 0.000000 11 H 2.592951 3.258126 4.214533 1.126165 1.800474 12 C 3.506929 1.489742 2.206070 1.522094 2.179887 13 H 4.214812 2.118063 2.592776 2.170264 2.902351 14 H 4.169482 2.154486 2.489167 2.179871 2.291884 15 C 2.559986 2.921171 3.665968 2.833962 2.889517 16 H 2.503902 3.629746 4.406923 3.515193 3.660573 17 C 3.665897 2.170334 2.560096 3.190054 3.402862 18 H 4.407320 2.423314 2.503553 4.056582 4.424005 19 O 4.102703 3.707652 4.103743 3.346078 2.758031 20 C 2.952349 3.766014 4.455622 2.945253 2.416613 21 C 4.454975 2.828863 2.953240 3.484522 3.325900 22 O 3.105821 4.835716 5.596484 3.472469 2.693628 23 O 5.595763 3.369489 3.106966 4.336767 4.173709 11 12 13 14 15 11 H 0.000000 12 C 2.170237 0.000000 13 H 2.261189 1.126165 0.000000 14 H 2.902481 1.124016 1.800436 0.000000 15 C 3.887598 3.190145 4.278020 3.402774 0.000000 16 H 4.438345 4.056554 5.078315 4.423837 1.092579 17 C 4.277872 2.833611 3.887284 2.888808 1.410155 18 H 5.078254 3.514780 4.437960 3.659701 2.234476 19 O 4.388763 3.346220 4.388827 2.758114 2.360357 20 C 3.968019 3.484922 4.571653 3.326274 1.488202 21 C 4.571250 2.944886 3.967581 2.415839 2.330120 22 O 4.298776 4.337415 5.339855 4.174459 2.503286 23 O 5.339157 3.471874 4.298004 2.692504 3.538956 16 17 18 19 20 16 H 0.000000 17 C 2.234449 0.000000 18 H 2.694061 1.092626 0.000000 19 O 3.342181 2.360341 3.342149 0.000000 20 C 2.248245 2.330095 3.346042 1.409625 0.000000 21 C 3.346073 1.488193 2.248228 1.409635 2.279656 22 O 2.931723 3.538929 4.533197 2.233957 1.220534 23 O 4.533240 2.503295 2.931725 2.233953 3.406727 21 22 23 21 C 0.000000 22 O 3.406736 0.000000 23 O 1.220532 4.437562 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 -2.306580 -0.698932 -0.663232 2 1 0 -2.914928 -1.255618 -1.390475 3 6 0 -2.306922 0.697843 -0.663670 4 1 0 -2.915609 1.253754 -1.391219 5 6 0 -1.370335 -1.355555 0.134688 6 1 0 -1.211032 -2.441350 0.031549 7 6 0 -1.370905 1.355455 0.133765 8 1 0 -1.212347 2.441268 0.029839 9 6 0 -0.965751 -0.760528 1.439173 10 1 0 0.045027 -1.145224 1.745354 11 1 0 -1.692816 -1.129832 2.215857 12 6 0 -0.965896 0.761565 1.438600 13 1 0 -1.692809 1.131356 2.215194 14 1 0 0.044883 1.146660 1.744281 15 6 0 0.292082 -0.705164 -1.099751 16 1 0 -0.066199 -1.347173 -1.907951 17 6 0 0.292062 0.704991 -1.099844 18 1 0 -0.066090 1.346888 -1.908254 19 8 0 2.077273 0.000057 0.273946 20 6 0 1.425161 -1.139817 -0.238384 21 6 0 1.425058 1.139839 -0.238482 22 8 0 1.886087 -2.218741 0.098027 23 8 0 1.885898 2.218821 0.097858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200943 0.8808338 0.6753916 ********************************************************************** 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 -- -1.55555 -1.45665 -1.44457 -1.36911 -1.23236 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81027 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148945 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859918 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148991 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859918 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080719 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861872 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861897 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151507 13 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205180 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205217 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829377 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264543 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677302 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677291 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken atomic charges: 1 1 C -0.148945 2 H 0.140082 3 C -0.148991 4 H 0.140082 5 C -0.080719 6 H 0.138128 7 C -0.080695 8 H 0.138103 9 C -0.151518 10 H 0.107497 11 H 0.102900 12 C -0.151507 13 H 0.102896 14 H 0.107496 15 C -0.205180 16 H 0.170623 17 C -0.205217 18 H 0.170623 19 O -0.264543 20 C 0.322698 21 C 0.322709 22 O -0.263266 23 O -0.263256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008863 3 C -0.008909 5 C 0.057409 7 C 0.057408 9 C 0.058879 12 C 0.058885 15 C -0.034557 17 C -0.034593 19 O -0.264543 20 C 0.322698 21 C 0.322709 22 O -0.263266 23 O -0.263256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2724 Y= -0.0003 Z= -1.7786 Tot= 5.5644 N-N= 4.705580618161D+02 E-N=-8.432679783553D+02 KE=-4.715034386915D+01 1|1|UNPC-CHWS-122|FTS|RAM1|ZDO|C10H10O3|YY2809|09-Nov-2011|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||exo_opt1||0,1|C,2.118958 9057,0.6958951362,-0.7705319914|H,2.7355296098,1.2524249642,-1.4909374 749|C,2.118357276,-0.7008793901,-0.7714728874|H,2.7345149105,-1.256947 4586,-1.4925856696|C,1.1745682462,1.352873728,0.01743419|H,1.017129638 3,2.4388135987,-0.0870306863|C,1.1733068793,-1.3581355732,0.015532692| H,1.0151478924,-2.4438034886,-0.0904993303|C,0.7554675786,0.7576588769 ,1.3172420502|H,-0.2583074341,1.1429360883,1.6125918309|H,1.4743234111 ,1.1261903861,2.1018935037|C,0.7545849057,-0.7644339923,1.3161175692|H ,1.4727888482,-1.1349971711,2.1004090943|H,-0.2597082831,-1.1489464014 ,1.6106875301|C,-0.4748153002,0.7040577781,-1.2351827629|H,-0.10736064 85,1.3461089938,-2.0392196511|C,-0.4757514826,-0.7060967917,-1.2357877 888|H,-0.1092959162,-1.3479508998,-2.040502191|O,-2.2752665541,-0.0004 32581,0.118831785|C,-1.6168669471,1.1391774698,-0.3859874184|C,-1.6183 110378,-1.1404781211,-0.3869124792|O,-2.0806787288,2.2182966739,-0.054 1990157|O,-2.0835012694,-2.2192644053,-0.0559781683||Version=IA32W-G09 RevB.01|State=1-A|HF=-0.0504198|RMSD=3.879e-009|RMSF=1.559e-005|Dipole =2.0818015,-0.0010652,-0.6772303|PG=C01 [X(C10H10O3)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 14:27:40 2011. 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=40/1,2,3; 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; -------- exo_opt1 -------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\endo-exo\exo_opt1.chk Charge = 0 Multiplicity = 1 C,0,2.1189589057,0.6958951362,-0.7705319914 H,0,2.7355296098,1.2524249642,-1.4909374749 C,0,2.118357276,-0.7008793901,-0.7714728874 H,0,2.7345149105,-1.2569474586,-1.4925856696 C,0,1.1745682462,1.352873728,0.01743419 H,0,1.0171296383,2.4388135987,-0.0870306863 C,0,1.1733068793,-1.3581355732,0.015532692 H,0,1.0151478924,-2.4438034886,-0.0904993303 C,0,0.7554675786,0.7576588769,1.3172420502 H,0,-0.2583074341,1.1429360883,1.6125918309 H,0,1.4743234111,1.1261903861,2.1018935037 C,0,0.7545849057,-0.7644339923,1.3161175692 H,0,1.4727888482,-1.1349971711,2.1004090943 H,0,-0.2597082831,-1.1489464014,1.6106875301 C,0,-0.4748153002,0.7040577781,-1.2351827629 H,0,-0.1073606485,1.3461089938,-2.0392196511 C,0,-0.4757514826,-0.7060967917,-1.2357877888 H,0,-0.1092959162,-1.3479508998,-2.040502191 O,0,-2.2752665541,-0.000432581,0.118831785 C,0,-1.6168669471,1.1391774698,-0.3859874184 C,0,-1.6183110378,-1.1404781211,-0.3869124792 O,0,-2.0806787288,2.2182966739,-0.0541990157 O,0,-2.0835012694,-2.2192644053,-0.0559781683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(5,16) 2.4235 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.56 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.4897 calculate D2E/DX2 analytically ! ! R13 R(7,17) 2.1703 calculate D2E/DX2 analytically ! ! R14 R(7,18) 2.4233 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.5601 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4102 calculate D2E/DX2 analytically ! ! R23 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4882 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.4096 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R29 R(21,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.396 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7686 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1148 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3947 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.1154 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7691 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.488 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6908 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 92.7345 calculate D2E/DX2 analytically ! ! A10 A(1,5,16) 82.9566 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 115.8571 calculate D2E/DX2 analytically ! ! A12 A(6,5,16) 81.1857 calculate D2E/DX2 analytically ! ! A13 A(9,5,15) 99.8067 calculate D2E/DX2 analytically ! ! A14 A(9,5,16) 126.1928 calculate D2E/DX2 analytically ! ! A15 A(3,7,8) 120.4779 calculate D2E/DX2 analytically ! ! A16 A(3,7,12) 119.6942 calculate D2E/DX2 analytically ! ! A17 A(3,7,17) 92.7479 calculate D2E/DX2 analytically ! ! A18 A(3,7,18) 82.9853 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 115.8608 calculate D2E/DX2 analytically ! ! A20 A(8,7,18) 81.1747 calculate D2E/DX2 analytically ! ! A21 A(12,7,17) 99.7911 calculate D2E/DX2 analytically ! ! A22 A(12,7,18) 126.1763 calculate D2E/DX2 analytically ! ! A23 A(5,9,10) 110.2451 calculate D2E/DX2 analytically ! ! A24 A(5,9,11) 107.3126 calculate D2E/DX2 analytically ! ! A25 A(5,9,12) 113.5189 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 106.2882 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 110.0256 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 109.1553 calculate D2E/DX2 analytically ! ! A29 A(7,12,9) 113.5162 calculate D2E/DX2 analytically ! ! A30 A(7,12,13) 107.3144 calculate D2E/DX2 analytically ! ! A31 A(7,12,14) 110.2487 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 109.1574 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 110.0242 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 106.2849 calculate D2E/DX2 analytically ! ! A35 A(5,15,17) 107.4393 calculate D2E/DX2 analytically ! ! A36 A(5,15,20) 99.582 calculate D2E/DX2 analytically ! ! A37 A(6,15,16) 74.6826 calculate D2E/DX2 analytically ! ! A38 A(6,15,17) 132.7048 calculate D2E/DX2 analytically ! ! A39 A(6,15,20) 89.6097 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 125.9837 calculate D2E/DX2 analytically ! ! A41 A(16,15,20) 120.411 calculate D2E/DX2 analytically ! ! A42 A(17,15,20) 106.9846 calculate D2E/DX2 analytically ! ! A43 A(7,17,15) 107.4384 calculate D2E/DX2 analytically ! ! A44 A(7,17,21) 99.601 calculate D2E/DX2 analytically ! ! A45 A(8,17,15) 132.7022 calculate D2E/DX2 analytically ! ! A46 A(8,17,18) 74.6584 calculate D2E/DX2 analytically ! ! A47 A(8,17,21) 89.6452 calculate D2E/DX2 analytically ! ! A48 A(15,17,18) 125.9823 calculate D2E/DX2 analytically ! ! A49 A(15,17,21) 106.9867 calculate D2E/DX2 analytically ! ! A50 A(18,17,21) 120.4065 calculate D2E/DX2 analytically ! ! A51 A(20,19,21) 107.9189 calculate D2E/DX2 analytically ! ! A52 A(15,20,19) 109.0512 calculate D2E/DX2 analytically ! ! A53 A(15,20,22) 134.8488 calculate D2E/DX2 analytically ! ! A54 A(19,20,22) 116.0998 calculate D2E/DX2 analytically ! ! A55 A(17,21,19) 109.05 calculate D2E/DX2 analytically ! ! A56 A(17,21,23) 134.8509 calculate D2E/DX2 analytically ! ! A57 A(19,21,23) 116.0989 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0047 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.344 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3542 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.3534 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -155.3241 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 101.7598 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,16) 76.7625 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -168.9586 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,9) 34.3639 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,15) -68.5522 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,16) -93.5495 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,8) 168.9635 calculate D2E/DX2 analytically ! ! D14 D(1,3,7,12) -34.3664 calculate D2E/DX2 analytically ! ! D15 D(1,3,7,17) 68.5401 calculate D2E/DX2 analytically ! ! D16 D(1,3,7,18) 93.5463 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,8) -1.3475 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,12) 155.3226 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,17) -101.771 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,18) -76.7647 calculate D2E/DX2 analytically ! ! D21 D(1,5,9,10) -156.8519 calculate D2E/DX2 analytically ! ! D22 D(1,5,9,11) 87.8019 calculate D2E/DX2 analytically ! ! D23 D(1,5,9,12) -32.895 calculate D2E/DX2 analytically ! ! D24 D(6,5,9,10) 45.4275 calculate D2E/DX2 analytically ! ! D25 D(6,5,9,11) -69.9188 calculate D2E/DX2 analytically ! ! D26 D(6,5,9,12) 169.3844 calculate D2E/DX2 analytically ! ! D27 D(15,5,9,10) -57.9763 calculate D2E/DX2 analytically ! ! D28 D(15,5,9,11) -173.3226 calculate D2E/DX2 analytically ! ! D29 D(15,5,9,12) 65.9806 calculate D2E/DX2 analytically ! ! D30 D(16,5,9,10) -52.8299 calculate D2E/DX2 analytically ! ! D31 D(16,5,9,11) -168.1762 calculate D2E/DX2 analytically ! ! D32 D(16,5,9,12) 71.127 calculate D2E/DX2 analytically ! ! D33 D(1,5,15,17) 59.3894 calculate D2E/DX2 analytically ! ! D34 D(1,5,15,20) 170.7079 calculate D2E/DX2 analytically ! ! D35 D(9,5,15,17) -61.3739 calculate D2E/DX2 analytically ! ! D36 D(9,5,15,20) 49.9446 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,9) 32.8756 calculate D2E/DX2 analytically ! ! D38 D(3,7,12,13) -87.8234 calculate D2E/DX2 analytically ! ! D39 D(3,7,12,14) 156.8315 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,9) -169.414 calculate D2E/DX2 analytically ! ! D41 D(8,7,12,13) 69.887 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,14) -45.4581 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,9) -66.0072 calculate D2E/DX2 analytically ! ! D44 D(17,7,12,13) 173.2938 calculate D2E/DX2 analytically ! ! D45 D(17,7,12,14) 57.9487 calculate D2E/DX2 analytically ! ! D46 D(18,7,12,9) -71.1785 calculate D2E/DX2 analytically ! ! D47 D(18,7,12,13) 168.1225 calculate D2E/DX2 analytically ! ! D48 D(18,7,12,14) 52.7773 calculate D2E/DX2 analytically ! ! D49 D(3,7,17,15) -59.3423 calculate D2E/DX2 analytically ! ! D50 D(3,7,17,21) -170.6705 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,15) 61.4251 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,21) -49.903 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0137 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 119.6684 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -124.0641 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 124.0899 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.2555 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0121 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -119.639 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0156 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.2832 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0253 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,8) 0.3118 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,18) -102.6994 calculate D2E/DX2 analytically ! ! D65 D(5,15,17,21) 106.1604 calculate D2E/DX2 analytically ! ! D66 D(6,15,17,7) -0.3936 calculate D2E/DX2 analytically ! ! D67 D(6,15,17,8) -0.0566 calculate D2E/DX2 analytically ! ! D68 D(6,15,17,18) -103.0678 calculate D2E/DX2 analytically ! ! D69 D(6,15,17,21) 105.7921 calculate D2E/DX2 analytically ! ! D70 D(16,15,17,7) 102.662 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,8) 102.9991 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,18) -0.0121 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,21) -151.1522 calculate D2E/DX2 analytically ! ! D74 D(20,15,17,7) -106.1891 calculate D2E/DX2 analytically ! ! D75 D(20,15,17,8) -105.852 calculate D2E/DX2 analytically ! ! D76 D(20,15,17,18) 151.1368 calculate D2E/DX2 analytically ! ! D77 D(20,15,17,21) -0.0034 calculate D2E/DX2 analytically ! ! D78 D(5,15,20,19) -111.1054 calculate D2E/DX2 analytically ! ! D79 D(5,15,20,22) 69.0637 calculate D2E/DX2 analytically ! ! D80 D(6,15,20,19) -134.4278 calculate D2E/DX2 analytically ! ! D81 D(6,15,20,22) 45.7413 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,19) 153.6504 calculate D2E/DX2 analytically ! ! D83 D(16,15,20,22) -26.1805 calculate D2E/DX2 analytically ! ! D84 D(17,15,20,19) 0.5707 calculate D2E/DX2 analytically ! ! D85 D(17,15,20,22) -179.2602 calculate D2E/DX2 analytically ! ! D86 D(7,17,21,19) 111.1183 calculate D2E/DX2 analytically ! ! D87 D(7,17,21,23) -69.0528 calculate D2E/DX2 analytically ! ! D88 D(8,17,21,19) 134.4463 calculate D2E/DX2 analytically ! ! D89 D(8,17,21,23) -45.7248 calculate D2E/DX2 analytically ! ! D90 D(15,17,21,19) -0.565 calculate D2E/DX2 analytically ! ! D91 D(15,17,21,23) 179.2639 calculate D2E/DX2 analytically ! ! D92 D(18,17,21,19) -153.6374 calculate D2E/DX2 analytically ! ! D93 D(18,17,21,23) 26.1914 calculate D2E/DX2 analytically ! ! D94 D(21,19,20,15) -0.9241 calculate D2E/DX2 analytically ! ! D95 D(21,19,20,22) 178.9424 calculate D2E/DX2 analytically ! ! D96 D(20,19,21,17) 0.922 calculate D2E/DX2 analytically ! ! D97 D(20,19,21,23) -178.9429 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 2.118959 0.695895 -0.770532 2 1 0 2.735530 1.252425 -1.490937 3 6 0 2.118357 -0.700879 -0.771473 4 1 0 2.734515 -1.256947 -1.492586 5 6 0 1.174568 1.352874 0.017434 6 1 0 1.017130 2.438814 -0.087031 7 6 0 1.173307 -1.358136 0.015533 8 1 0 1.015148 -2.443803 -0.090499 9 6 0 0.755468 0.757659 1.317242 10 1 0 -0.258307 1.142936 1.612592 11 1 0 1.474323 1.126190 2.101894 12 6 0 0.754585 -0.764434 1.316118 13 1 0 1.472789 -1.134997 2.100409 14 1 0 -0.259708 -1.148946 1.610688 15 6 0 -0.474815 0.704058 -1.235183 16 1 0 -0.107361 1.346109 -2.039220 17 6 0 -0.475751 -0.706097 -1.235788 18 1 0 -0.109296 -1.347951 -2.040502 19 8 0 -2.275267 -0.000433 0.118832 20 6 0 -1.616867 1.139177 -0.385987 21 6 0 -1.618311 -1.140478 -0.386912 22 8 0 -2.080679 2.218297 -0.054199 23 8 0 -2.083501 -2.219264 -0.055978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396775 2.171158 0.000000 4 H 2.171144 2.509373 1.099484 0.000000 5 C 1.394412 2.172988 2.393954 3.394814 0.000000 6 H 2.172318 2.516222 3.396886 4.310875 1.102255 7 C 2.393992 3.394852 1.394447 2.173023 2.711010 8 H 3.396844 4.310806 2.172229 2.516087 3.801555 9 C 2.494338 3.471500 2.889210 3.983767 1.489774 10 H 3.395662 4.313576 3.838223 4.935439 2.154468 11 H 2.975153 3.809857 3.465429 4.493073 2.118067 12 C 2.889322 3.983895 2.494383 3.471528 2.519118 13 H 3.465834 4.493559 2.975386 3.810044 3.258408 14 H 3.838190 4.935394 3.395681 4.313623 3.294649 15 C 2.635077 3.266869 2.985535 3.769827 2.170363 16 H 2.643642 2.896794 3.278897 3.892424 2.423471 17 C 2.985727 3.770044 2.635340 3.267291 2.921212 18 H 3.279520 3.893200 2.644159 2.897543 3.630133 19 O 4.537076 5.410091 4.537312 5.410490 3.707166 20 C 3.781636 4.491892 4.181663 5.089253 2.828520 21 C 4.181700 5.089281 3.782040 4.492569 3.765697 22 O 4.524135 5.117909 5.164104 6.110022 3.369083 23 O 5.164244 6.110220 4.524714 5.118904 4.835347 6 7 8 9 10 6 H 0.000000 7 C 3.801544 0.000000 8 H 4.882619 1.102239 0.000000 9 C 2.206067 2.519052 3.506926 0.000000 10 H 2.488926 3.294765 4.169761 1.124015 0.000000 11 H 2.592951 3.258126 4.214533 1.126165 1.800474 12 C 3.506929 1.489742 2.206070 1.522094 2.179887 13 H 4.214812 2.118063 2.592776 2.170264 2.902351 14 H 4.169482 2.154486 2.489167 2.179871 2.291884 15 C 2.559986 2.921171 3.665968 2.833962 2.889517 16 H 2.503902 3.629746 4.406923 3.515193 3.660573 17 C 3.665897 2.170334 2.560096 3.190054 3.402862 18 H 4.407320 2.423314 2.503553 4.056582 4.424005 19 O 4.102703 3.707652 4.103743 3.346078 2.758031 20 C 2.952349 3.766014 4.455622 2.945253 2.416613 21 C 4.454975 2.828863 2.953240 3.484522 3.325900 22 O 3.105821 4.835716 5.596484 3.472469 2.693628 23 O 5.595763 3.369489 3.106966 4.336767 4.173709 11 12 13 14 15 11 H 0.000000 12 C 2.170237 0.000000 13 H 2.261189 1.126165 0.000000 14 H 2.902481 1.124016 1.800436 0.000000 15 C 3.887598 3.190145 4.278020 3.402774 0.000000 16 H 4.438345 4.056554 5.078315 4.423837 1.092579 17 C 4.277872 2.833611 3.887284 2.888808 1.410155 18 H 5.078254 3.514780 4.437960 3.659701 2.234476 19 O 4.388763 3.346220 4.388827 2.758114 2.360357 20 C 3.968019 3.484922 4.571653 3.326274 1.488202 21 C 4.571250 2.944886 3.967581 2.415839 2.330120 22 O 4.298776 4.337415 5.339855 4.174459 2.503286 23 O 5.339157 3.471874 4.298004 2.692504 3.538956 16 17 18 19 20 16 H 0.000000 17 C 2.234449 0.000000 18 H 2.694061 1.092626 0.000000 19 O 3.342181 2.360341 3.342149 0.000000 20 C 2.248245 2.330095 3.346042 1.409625 0.000000 21 C 3.346073 1.488193 2.248228 1.409635 2.279656 22 O 2.931723 3.538929 4.533197 2.233957 1.220534 23 O 4.533240 2.503295 2.931725 2.233953 3.406727 21 22 23 21 C 0.000000 22 O 3.406736 0.000000 23 O 1.220532 4.437562 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 -2.306580 -0.698932 -0.663232 2 1 0 -2.914928 -1.255618 -1.390475 3 6 0 -2.306922 0.697843 -0.663670 4 1 0 -2.915609 1.253754 -1.391219 5 6 0 -1.370335 -1.355555 0.134688 6 1 0 -1.211032 -2.441350 0.031549 7 6 0 -1.370905 1.355455 0.133765 8 1 0 -1.212347 2.441268 0.029839 9 6 0 -0.965751 -0.760528 1.439173 10 1 0 0.045027 -1.145224 1.745354 11 1 0 -1.692816 -1.129832 2.215857 12 6 0 -0.965896 0.761565 1.438600 13 1 0 -1.692809 1.131356 2.215194 14 1 0 0.044883 1.146660 1.744281 15 6 0 0.292082 -0.705164 -1.099751 16 1 0 -0.066199 -1.347173 -1.907951 17 6 0 0.292062 0.704991 -1.099844 18 1 0 -0.066090 1.346888 -1.908254 19 8 0 2.077273 0.000057 0.273946 20 6 0 1.425161 -1.139817 -0.238384 21 6 0 1.425058 1.139839 -0.238482 22 8 0 1.886087 -2.218741 0.098027 23 8 0 1.885898 2.218821 0.097858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200943 0.8808338 0.6753916 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5580618161 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\endo-exo\exo_opt1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198266172E-01 A.U. after 2 cycles Convg = 0.8068D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.74D-09 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 Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.55555 -1.45665 -1.44457 -1.36911 -1.23236 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81027 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148945 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859918 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148991 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859918 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080719 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861872 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861897 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151508 13 H 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 H 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205180 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205217 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829377 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264543 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677302 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677291 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken atomic charges: 1 1 C -0.148945 2 H 0.140082 3 C -0.148991 4 H 0.140082 5 C -0.080719 6 H 0.138128 7 C -0.080695 8 H 0.138103 9 C -0.151518 10 H 0.107497 11 H 0.102900 12 C -0.151508 13 H 0.102896 14 H 0.107496 15 C -0.205180 16 H 0.170623 17 C -0.205217 18 H 0.170623 19 O -0.264543 20 C 0.322698 21 C 0.322709 22 O -0.263266 23 O -0.263256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008863 3 C -0.008909 5 C 0.057409 7 C 0.057408 9 C 0.058879 12 C 0.058885 15 C -0.034557 17 C -0.034593 19 O -0.264543 20 C 0.322698 21 C 0.322709 22 O -0.263266 23 O -0.263256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157005 2 H 0.140663 3 C -0.157112 4 H 0.140662 5 C -0.119431 6 H 0.098367 7 C -0.119379 8 H 0.098341 9 C -0.063184 10 H 0.057109 11 H 0.058139 12 C -0.063167 13 H 0.058141 14 H 0.057112 15 C -0.136091 16 H 0.094447 17 C -0.136151 18 H 0.094450 19 O -0.819634 20 C 1.155033 21 C 1.155017 22 O -0.718181 23 O -0.718165 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016342 2 H 0.000000 3 C -0.016450 4 H 0.000000 5 C -0.021064 6 H 0.000000 7 C -0.021038 8 H 0.000000 9 C 0.052064 10 H 0.000000 11 H 0.000000 12 C 0.052087 13 H 0.000000 14 H 0.000000 15 C -0.041644 16 H 0.000000 17 C -0.041701 18 H 0.000000 19 O -0.819634 20 C 1.155033 21 C 1.155017 22 O -0.718181 23 O -0.718165 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2724 Y= -0.0003 Z= -1.7786 Tot= 5.5644 N-N= 4.705580618161D+02 E-N=-8.432679783525D+02 KE=-4.715034387052D+01 Exact polarizability: 112.823 -0.001 122.737 7.064 -0.005 70.263 Approx polarizability: 87.626 -0.001 117.866 8.101 -0.008 51.674 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 --- -812.3741 -0.6560 -0.2036 -0.0047 1.9688 2.2245 Low frequencies --- 3.6584 60.9421 123.9005 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.3741 60.9420 123.9005 Red. masses -- 7.0439 4.4901 7.1628 Frc consts -- 2.7389 0.0098 0.0648 IR Inten -- 96.8775 0.5531 0.0416 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 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 7 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 17 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 21 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2281 167.4916 218.9320 Red. masses -- 8.3674 14.3950 4.4344 Frc consts -- 0.0956 0.2379 0.1252 IR Inten -- 4.1523 0.3653 0.2171 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 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 4 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 7 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.09 13 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 14 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 18 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 21 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7773 257.8481 359.4666 Red. masses -- 3.8325 1.9109 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3457 0.1315 2.8094 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 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 3 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 5 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 6 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 7 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 8 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 -0.01 0.05 0.40 -0.20 0.14 -0.33 -0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 14 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 16 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 19 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 20 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 21 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.05 22 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6223 446.6097 500.8740 Red. masses -- 11.0325 7.0451 2.1240 Frc consts -- 0.9918 0.8279 0.3140 IR Inten -- 19.5800 0.0298 0.0478 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 1 -0.15 0.00 0.14 -0.14 -0.04 0.18 -0.42 -0.06 0.40 3 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 4 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 5 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 6 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 7 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 8 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 9 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 10 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 11 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 12 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 13 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 14 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 15 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 16 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 17 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 19 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 20 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 21 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 22 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 23 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9323 581.9320 601.5129 Red. masses -- 6.2298 5.5741 5.5632 Frc consts -- 1.1303 1.1122 1.1859 IR Inten -- 17.4589 0.4702 1.3387 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 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 7 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 8 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 10 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 11 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 13 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 14 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 15 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 16 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 17 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 18 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 19 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 20 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 21 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 22 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 23 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2456 698.0979 734.5313 Red. masses -- 6.7831 12.1779 6.0672 Frc consts -- 1.8168 3.4967 1.9287 IR Inten -- 9.2660 0.8742 4.8223 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 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 3 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 5 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 6 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 7 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 8 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 9 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 10 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 12 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 16 1 -0.29 0.08 0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 17 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 18 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 20 6 0.27 -0.03 -0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 21 6 0.27 0.03 -0.32 0.05 -0.39 -0.04 0.09 -0.06 -0.30 22 8 -0.05 -0.05 0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 23 8 -0.05 0.05 0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5559 802.3911 819.7862 Red. masses -- 5.8265 1.1457 1.2141 Frc consts -- 2.0436 0.4346 0.4807 IR Inten -- 7.5725 72.1018 0.3780 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 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 4 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 11 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 14 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 18 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.6154 891.9754 971.1252 Red. masses -- 1.5094 1.1532 1.4860 Frc consts -- 0.6849 0.5406 0.8257 IR Inten -- 1.2849 13.6190 1.0222 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 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 3 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 7 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 14 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 16 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 18 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.40 0.16 0.32 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 21 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7826 984.8627 996.8859 Red. masses -- 1.3221 1.4598 2.0529 Frc consts -- 0.7432 0.8342 1.2020 IR Inten -- 0.0543 2.7287 0.1056 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 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 5 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 6 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 7 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 8 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 9 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 11 1 -0.03 0.15 0.06 0.03 0.00 0.04 -0.08 -0.14 -0.13 12 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 14 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 16 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 18 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 21 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1426 1063.8512 1069.0208 Red. masses -- 1.6382 2.0730 2.1183 Frc consts -- 1.0827 1.3823 1.4263 IR Inten -- 0.0573 1.9137 19.0289 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 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 3 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 4 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 5 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 -0.17 0.31 0.08 0.41 0.06 0.00 -0.06 7 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.13 11 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 14 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.13 15 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 16 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 17 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 18 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 19 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 20 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 21 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1096.0194 1099.5724 1101.8565 Red. masses -- 1.1751 5.1053 1.6994 Frc consts -- 0.8317 3.6368 1.2156 IR Inten -- 3.1935 2.8759 9.3865 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 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 7 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 8 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 10 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 11 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 12 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 13 1 -0.01 0.11 -0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 14 1 0.02 -0.03 0.03 0.01 0.00 0.00 -0.07 0.26 -0.12 15 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 16 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 -0.11 -0.09 0.14 17 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 18 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 0.11 -0.09 -0.14 19 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 20 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 21 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 22 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6116 1167.4941 1182.3418 Red. masses -- 1.1604 1.1564 1.2250 Frc consts -- 0.9209 0.9287 1.0089 IR Inten -- 1.3441 3.2291 0.6766 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 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 3 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 5 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 6 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 7 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 8 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.06 0.38 9 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 0.09 0.35 0.29 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 11 1 -0.09 -0.38 -0.29 0.02 0.51 0.17 0.05 0.10 0.12 12 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 14 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6917 1203.0616 1208.2748 Red. masses -- 1.4740 1.5011 2.0341 Frc consts -- 1.2479 1.2801 1.7497 IR Inten -- 91.5104 0.8626 163.2764 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 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.25 -0.09 3 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 4 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 5 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 6 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 7 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 8 1 0.31 0.01 0.47 -0.11 -0.10 -0.21 -0.25 -0.01 -0.42 9 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 11 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 12 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 14 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 15 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 16 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 17 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 19 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 21 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7428 1304.0102 1335.8802 Red. masses -- 1.1072 2.6338 1.3208 Frc consts -- 1.0075 2.6387 1.3887 IR Inten -- 3.2059 0.0543 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 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 3 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 14 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5344 1401.5368 1409.3959 Red. masses -- 8.1499 1.1166 3.5028 Frc consts -- 9.2980 1.2923 4.0994 IR Inten -- 220.4654 5.3839 1.5277 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 1 0.00 0.00 -0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 3 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 4 1 0.00 0.00 -0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 5 6 0.01 0.00 0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 6 1 0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 7 6 0.01 0.00 0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 8 1 0.01 0.01 0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 9 6 0.00 -0.02 0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 10 1 0.06 0.04 -0.13 -0.23 -0.24 0.40 -0.05 -0.27 -0.27 11 1 -0.10 0.08 -0.05 0.35 -0.26 0.19 -0.07 -0.19 -0.18 12 6 0.00 0.02 0.01 0.01 0.06 0.03 0.03 -0.29 0.12 13 1 -0.10 -0.08 -0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 14 1 0.06 -0.04 -0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 15 6 0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 -0.25 0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 17 6 0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.25 0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 19 8 0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1925 1442.4001 1470.5848 Red. masses -- 1.1211 2.2877 6.0502 Frc consts -- 1.3228 2.8043 7.7090 IR Inten -- 3.2366 2.8769 95.6086 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 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 3 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 4 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 5 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 -0.02 0.06 -0.18 6 1 0.00 0.01 -0.01 0.05 -0.07 0.03 -0.13 0.01 0.11 7 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 10 1 -0.23 -0.23 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 11 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 13 1 0.35 0.26 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 14 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 19 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 21 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.0796 1665.5387 1691.5972 Red. masses -- 4.5784 9.5855 8.3901 Frc consts -- 6.4314 15.6666 14.1452 IR Inten -- 1.9055 14.3263 17.1321 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 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 3 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 4 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 5 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 6 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 7 6 -0.17 -0.01 -0.22 0.11 0.13 0.17 -0.26 -0.13 -0.31 8 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 9 6 0.03 0.03 0.08 0.00 0.02 -0.02 -0.03 -0.01 -0.08 10 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 11 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 12 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 13 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 14 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 15 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.01 -0.01 16 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 18 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6502 2176.0237 2980.7470 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1408 35.9079 5.6899 IR Inten -- 632.3338 202.3881 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 1 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 0.01 0.00 0.00 0.00 0.00 4 1 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 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 14 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 15 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 21 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4209 3071.9513 3073.1879 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.0990 11.7107 4.7070 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.17 0.13 11 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.30 -0.14 0.30 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.34 0.19 0.39 -0.30 0.13 0.29 0.31 -0.14 -0.31 14 1 -0.38 -0.16 -0.13 0.50 0.18 0.13 -0.50 -0.18 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2119 3166.3840 3186.6666 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.5876 4.7753 32.5353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 1 -0.06 -0.06 -0.08 0.08 0.07 0.09 0.39 0.35 0.46 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.04 4 1 0.06 -0.05 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 6 1 -0.11 0.71 0.07 0.10 -0.65 -0.06 -0.02 0.11 0.01 7 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 8 1 0.10 0.65 -0.06 0.11 0.71 -0.07 0.02 0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8655 3224.3209 3230.4241 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6190 6.6839 IR Inten -- 59.2375 46.3613 82.8068 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 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.03 -0.04 -0.02 -0.04 -0.04 16 1 -0.01 -0.02 -0.02 0.23 0.40 0.50 0.24 0.43 0.53 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 -0.01 0.02 -0.02 -0.24 0.43 -0.53 0.23 -0.40 0.50 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.181692048.901052672.14051 X 1.00000 -0.00001 0.00255 Y 0.00001 1.00000 0.00001 Z -0.00255 -0.00001 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) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88083 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486504.6 (Joules/Mol) 116.27738 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.68 178.26 200.32 240.98 314.99 (Kelvin) 337.79 370.99 517.19 562.02 642.57 720.65 798.42 837.27 865.44 970.09 1004.41 1056.83 1110.10 1154.46 1179.49 1262.69 1283.35 1397.23 1405.37 1417.00 1434.29 1523.87 1530.64 1538.08 1576.93 1582.04 1585.32 1669.86 1679.76 1701.12 1724.65 1730.94 1738.44 1788.03 1876.18 1922.03 2002.11 2016.50 2027.80 2036.14 2075.29 2115.84 2221.58 2396.34 2433.83 3019.49 3130.81 4288.62 4321.25 4419.85 4421.63 4554.03 4555.71 4584.90 4599.57 4639.07 4647.85 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196244 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144880 Sum of electronic and thermal Enthalpies= 0.145824 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.279 26.392 Vibration 1 0.597 1.973 4.426 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 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 0.164963D-68 -68.782613 -158.377819 Total V=0 0.281317D+17 16.449196 37.875674 Vib (Bot) 0.173390D-82 -82.760976 -190.564190 Vib (Bot) 1 0.338814D+01 0.529961 1.220280 Vib (Bot) 2 0.164786D+01 0.216919 0.499475 Vib (Bot) 3 0.146075D+01 0.164577 0.378952 Vib (Bot) 4 0.120418D+01 0.080691 0.185798 Vib (Bot) 5 0.903898D+00 -0.043881 -0.101039 Vib (Bot) 6 0.837147D+00 -0.077198 -0.177755 Vib (Bot) 7 0.754074D+00 -0.122586 -0.282264 Vib (Bot) 8 0.510077D+00 -0.292364 -0.673193 Vib (Bot) 9 0.459398D+00 -0.337811 -0.777838 Vib (Bot) 10 0.385030D+00 -0.414505 -0.954433 Vib (Bot) 11 0.327878D+00 -0.484288 -1.115113 Vib (Bot) 12 0.281455D+00 -0.550591 -1.267782 Vib (Bot) 13 0.261349D+00 -0.582780 -1.341899 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394916 Vib (V=0) 0.295688D+03 2.470833 5.689304 Vib (V=0) 1 0.392483D+01 0.593821 1.367323 Vib (V=0) 2 0.222204D+01 0.346752 0.798426 Vib (V=0) 3 0.204396D+01 0.310472 0.714887 Vib (V=0) 4 0.180386D+01 0.256203 0.589928 Vib (V=0) 5 0.153297D+01 0.185534 0.427208 Vib (V=0) 6 0.147510D+01 0.168821 0.388724 Vib (V=0) 7 0.140478D+01 0.147609 0.339881 Vib (V=0) 8 0.121427D+01 0.084315 0.194141 Vib (V=0) 9 0.117900D+01 0.071515 0.164670 Vib (V=0) 10 0.113107D+01 0.053489 0.123163 Vib (V=0) 11 0.109792D+01 0.040569 0.093414 Vib (V=0) 12 0.107377D+01 0.030913 0.071180 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101870D+07 6.008047 13.834040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015424 -0.000032428 0.000014265 2 1 -0.000001374 -0.000000674 0.000000912 3 6 -0.000041680 0.000021738 0.000029097 4 1 -0.000004143 -0.000001822 0.000001614 5 6 -0.000015032 -0.000022825 -0.000020600 6 1 0.000013508 -0.000004618 0.000001332 7 6 0.000022277 0.000033486 -0.000055157 8 1 -0.000000460 -0.000005262 0.000004445 9 6 0.000003593 -0.000000556 -0.000005348 10 1 -0.000001757 -0.000001346 -0.000001757 11 1 -0.000002561 0.000001307 0.000002966 12 6 0.000005710 0.000014384 0.000008959 13 1 0.000000691 0.000003121 0.000003370 14 1 0.000001508 -0.000003458 0.000002275 15 6 0.000005305 -0.000024761 0.000029581 16 1 -0.000006129 -0.000006708 -0.000003300 17 6 0.000041018 -0.000001938 -0.000016135 18 1 -0.000013012 0.000025351 0.000017909 19 8 -0.000004471 -0.000001661 0.000007302 20 6 0.000010915 -0.000007634 -0.000011567 21 6 0.000001123 0.000018198 -0.000015475 22 8 0.000000378 0.000002480 0.000003395 23 8 0.000000017 -0.000004373 0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055157 RMS 0.000015593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056079 RMS 0.000007564 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04720 0.00142 0.00278 0.00657 0.00674 Eigenvalues --- 0.00888 0.00984 0.00993 0.01199 0.01309 Eigenvalues --- 0.01395 0.01419 0.01774 0.02098 0.02399 Eigenvalues --- 0.02551 0.02689 0.03116 0.03161 0.03338 Eigenvalues --- 0.03492 0.03586 0.05135 0.05521 0.06448 Eigenvalues --- 0.06528 0.07068 0.07150 0.07523 0.07629 Eigenvalues --- 0.08621 0.10768 0.10932 0.11174 0.11338 Eigenvalues --- 0.12984 0.13877 0.16684 0.16757 0.24802 Eigenvalues --- 0.27985 0.28677 0.30464 0.31139 0.31423 Eigenvalues --- 0.31432 0.31635 0.32955 0.34373 0.34606 Eigenvalues --- 0.36239 0.36401 0.38596 0.38780 0.39815 Eigenvalues --- 0.40103 0.43355 0.49658 0.53330 0.59056 Eigenvalues --- 0.67042 1.17544 1.18485 Eigenvectors required to have negative eigenvalues: R13 R8 R15 R10 R9 1 0.42685 0.42678 0.24498 0.24490 0.17443 R14 D76 D73 D92 D82 1 0.17440 0.15351 -0.15346 -0.12869 0.12865 Angle between quadratic step and forces= 80.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023726 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63952 -0.00004 0.00000 -0.00003 -0.00003 2.63950 R3 2.63506 -0.00003 0.00000 -0.00007 -0.00007 2.63499 R4 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R5 2.63512 -0.00006 0.00000 -0.00013 -0.00013 2.63499 R6 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R8 4.10139 -0.00001 0.00000 0.00006 0.00006 4.10145 R9 4.57970 0.00000 0.00000 -0.00001 -0.00001 4.57969 R10 4.83767 0.00000 0.00000 0.00037 0.00037 4.83805 R11 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R12 2.81520 0.00001 0.00000 0.00004 0.00004 2.81524 R13 4.10134 -0.00001 0.00000 0.00012 0.00012 4.10145 R14 4.57940 -0.00001 0.00000 0.00029 0.00029 4.57969 R15 4.83788 0.00000 0.00000 0.00017 0.00017 4.83805 R16 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R17 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.87634 -0.00001 0.00000 -0.00002 -0.00002 2.87632 R19 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.66481 -0.00004 0.00000 -0.00008 -0.00008 2.66472 R23 2.81229 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R24 2.06476 -0.00003 0.00000 -0.00009 -0.00009 2.06467 R25 2.81228 -0.00001 0.00000 0.00000 0.00000 2.81227 R26 2.66381 0.00000 0.00000 0.00002 0.00002 2.66382 R27 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R28 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R29 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A2 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A3 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A4 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A5 2.06150 0.00001 0.00000 0.00002 0.00002 2.06152 A6 2.10782 -0.00001 0.00000 -0.00002 -0.00002 2.10780 A7 2.10291 0.00000 0.00000 -0.00010 -0.00010 2.10281 A8 2.08900 0.00000 0.00000 0.00007 0.00007 2.08907 A9 1.61852 -0.00001 0.00000 0.00000 0.00000 1.61852 A10 1.44787 -0.00001 0.00000 0.00013 0.00013 1.44800 A11 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A12 1.41696 0.00000 0.00000 0.00003 0.00003 1.41699 A13 1.74196 0.00001 0.00000 -0.00012 -0.00012 1.74184 A14 2.20248 0.00001 0.00000 -0.00015 -0.00015 2.20233 A15 2.10274 0.00000 0.00000 0.00008 0.00008 2.10281 A16 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A17 1.61876 0.00000 0.00000 -0.00023 -0.00023 1.61852 A18 1.44837 0.00000 0.00000 -0.00037 -0.00037 1.44800 A19 2.02215 0.00000 0.00000 -0.00006 -0.00006 2.02209 A20 1.41677 0.00000 0.00000 0.00022 0.00022 1.41699 A21 1.74168 0.00001 0.00000 0.00015 0.00015 1.74184 A22 2.20219 0.00000 0.00000 0.00014 0.00014 2.20233 A23 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A24 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A25 1.98128 -0.00001 0.00000 -0.00003 -0.00003 1.98125 A26 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A27 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A28 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A29 1.98123 -0.00001 0.00000 0.00002 0.00002 1.98125 A30 1.87299 0.00001 0.00000 0.00001 0.00001 1.87300 A31 1.92420 0.00000 0.00000 -0.00005 -0.00005 1.92416 A32 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A33 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A34 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A35 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A36 1.73803 -0.00001 0.00000 0.00012 0.00012 1.73816 A37 1.30346 0.00000 0.00000 -0.00014 -0.00014 1.30332 A38 2.31614 0.00000 0.00000 -0.00005 -0.00005 2.31608 A39 1.56398 0.00000 0.00000 0.00029 0.00029 1.56427 A40 2.19883 -0.00001 0.00000 -0.00005 -0.00005 2.19878 A41 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A42 1.86723 0.00001 0.00000 0.00003 0.00003 1.86726 A43 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A44 1.73837 0.00000 0.00000 -0.00021 -0.00021 1.73816 A45 2.31609 0.00000 0.00000 -0.00001 -0.00001 2.31608 A46 1.30303 0.00001 0.00000 0.00028 0.00028 1.30331 A47 1.56460 0.00000 0.00000 -0.00033 -0.00033 1.56427 A48 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A49 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A50 2.10149 0.00000 0.00000 0.00006 0.00006 2.10155 A51 1.88354 -0.00001 0.00000 -0.00003 -0.00003 1.88351 A52 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A53 2.35356 0.00000 0.00000 0.00002 0.00002 2.35357 A54 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A55 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A56 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A57 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 D1 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D2 -2.97306 0.00000 0.00000 -0.00005 -0.00005 -2.97312 D3 2.97324 0.00000 0.00000 -0.00012 -0.00012 2.97312 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 0.02362 0.00000 0.00000 -0.00020 -0.00020 0.02342 D6 -2.71092 0.00000 0.00000 -0.00013 -0.00013 -2.71104 D7 1.77604 0.00000 0.00000 0.00000 0.00000 1.77605 D8 1.33976 0.00000 0.00000 -0.00005 -0.00005 1.33971 D9 -2.94888 0.00000 0.00000 -0.00016 -0.00016 -2.94904 D10 0.59976 0.00000 0.00000 -0.00008 -0.00008 0.59968 D11 -1.19646 0.00000 0.00000 0.00004 0.00004 -1.19642 D12 -1.63275 0.00000 0.00000 -0.00001 -0.00001 -1.63276 D13 2.94897 0.00000 0.00000 0.00007 0.00007 2.94904 D14 -0.59981 0.00000 0.00000 0.00013 0.00013 -0.59968 D15 1.19625 0.00000 0.00000 0.00017 0.00017 1.19642 D16 1.63269 0.00000 0.00000 0.00006 0.00006 1.63276 D17 -0.02352 0.00000 0.00000 0.00010 0.00010 -0.02342 D18 2.71089 0.00000 0.00000 0.00015 0.00015 2.71104 D19 -1.77624 0.00000 0.00000 0.00019 0.00019 -1.77605 D20 -1.33980 0.00000 0.00000 0.00009 0.00009 -1.33971 D21 -2.73758 0.00000 0.00000 0.00029 0.00029 -2.73730 D22 1.53243 0.00000 0.00000 0.00031 0.00031 1.53274 D23 -0.57413 0.00000 0.00000 0.00028 0.00028 -0.57385 D24 0.79286 0.00001 0.00000 0.00038 0.00038 0.79324 D25 -1.22031 0.00001 0.00000 0.00041 0.00041 -1.21990 D26 2.95631 0.00001 0.00000 0.00037 0.00037 2.95669 D27 -1.01188 0.00000 0.00000 0.00023 0.00023 -1.01165 D28 -3.02505 0.00000 0.00000 0.00026 0.00026 -3.02479 D29 1.15158 0.00000 0.00000 0.00022 0.00022 1.15180 D30 -0.92206 0.00000 0.00000 0.00043 0.00043 -0.92163 D31 -2.93523 0.00000 0.00000 0.00045 0.00045 -2.93477 D32 1.24140 0.00000 0.00000 0.00042 0.00042 1.24182 D33 1.03654 -0.00001 0.00000 -0.00039 -0.00039 1.03615 D34 2.97941 0.00000 0.00000 -0.00031 -0.00031 2.97911 D35 -1.07118 -0.00001 0.00000 -0.00044 -0.00044 -1.07162 D36 0.87170 0.00000 0.00000 -0.00036 -0.00036 0.87134 D37 0.57379 0.00000 0.00000 0.00006 0.00006 0.57385 D38 -1.53281 0.00000 0.00000 0.00006 0.00006 -1.53274 D39 2.73723 0.00000 0.00000 0.00007 0.00007 2.73730 D40 -2.95683 0.00000 0.00000 0.00014 0.00014 -2.95669 D41 1.21976 0.00000 0.00000 0.00015 0.00015 1.21991 D42 -0.79339 0.00000 0.00000 0.00015 0.00015 -0.79324 D43 -1.15204 0.00000 0.00000 0.00024 0.00024 -1.15180 D44 3.02455 0.00000 0.00000 0.00024 0.00024 3.02479 D45 1.01139 0.00000 0.00000 0.00025 0.00025 1.01165 D46 -1.24230 0.00000 0.00000 0.00048 0.00048 -1.24182 D47 2.93429 0.00000 0.00000 0.00048 0.00048 2.93477 D48 0.92114 0.00000 0.00000 0.00049 0.00049 0.92163 D49 -1.03572 0.00000 0.00000 -0.00043 -0.00043 -1.03615 D50 -2.97876 0.00000 0.00000 -0.00034 -0.00034 -2.97911 D51 1.07207 0.00000 0.00000 -0.00045 -0.00045 1.07162 D52 -0.87097 0.00000 0.00000 -0.00036 -0.00036 -0.87133 D53 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D54 2.08861 0.00000 0.00000 -0.00023 -0.00023 2.08838 D55 -2.16533 0.00000 0.00000 -0.00021 -0.00021 -2.16554 D56 2.16578 0.00000 0.00000 -0.00024 -0.00024 2.16554 D57 -2.02904 0.00000 0.00000 -0.00023 -0.00023 -2.02927 D58 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D59 -2.08809 0.00000 0.00000 -0.00029 -0.00029 -2.08838 D60 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D61 2.02952 0.00000 0.00000 -0.00026 -0.00026 2.02927 D62 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D63 0.00544 0.00000 0.00000 0.00072 0.00072 0.00616 D64 -1.79244 -0.00001 0.00000 0.00029 0.00029 -1.79216 D65 1.85285 0.00000 0.00000 0.00021 0.00021 1.85306 D66 -0.00687 0.00001 0.00000 0.00071 0.00071 -0.00616 D67 -0.00099 0.00000 0.00000 0.00099 0.00099 0.00000 D68 -1.79887 0.00000 0.00000 0.00056 0.00056 -1.79832 D69 1.84642 0.00000 0.00000 0.00048 0.00048 1.84690 D70 1.79179 0.00000 0.00000 0.00036 0.00036 1.79216 D71 1.79767 0.00000 0.00000 0.00064 0.00064 1.79831 D72 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D73 -2.63810 0.00000 0.00000 0.00013 0.00013 -2.63797 D74 -1.85335 0.00000 0.00000 0.00029 0.00029 -1.85306 D75 -1.84747 0.00000 0.00000 0.00057 0.00057 -1.84690 D76 2.63783 0.00000 0.00000 0.00014 0.00014 2.63797 D77 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D78 -1.93916 0.00000 0.00000 -0.00009 -0.00009 -1.93924 D79 1.20539 0.00000 0.00000 -0.00012 -0.00012 1.20527 D80 -2.34621 0.00000 0.00000 -0.00011 -0.00011 -2.34631 D81 0.79834 0.00000 0.00000 -0.00014 -0.00014 0.79820 D82 2.68170 0.00000 0.00000 -0.00012 -0.00012 2.68159 D83 -0.45694 0.00000 0.00000 -0.00015 -0.00015 -0.45709 D84 0.00996 0.00000 0.00000 -0.00004 -0.00004 0.00992 D85 -3.12868 0.00000 0.00000 -0.00007 -0.00007 -3.12875 D86 1.93938 -0.00001 0.00000 -0.00014 -0.00014 1.93924 D87 -1.20520 0.00000 0.00000 -0.00007 -0.00007 -1.20527 D88 2.34653 0.00000 0.00000 -0.00022 -0.00022 2.34632 D89 -0.79805 0.00000 0.00000 -0.00015 -0.00015 -0.79820 D90 -0.00986 0.00000 0.00000 -0.00006 -0.00006 -0.00992 D91 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D92 -2.68148 0.00000 0.00000 -0.00011 -0.00011 -2.68159 D93 0.45713 0.00001 0.00000 -0.00004 -0.00004 0.45709 D94 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D95 3.12313 0.00000 0.00000 0.00002 0.00002 3.12316 D96 0.01609 0.00000 0.00000 0.00004 0.00004 0.01613 D97 -3.12314 0.00000 0.00000 -0.00001 -0.00001 -3.12316 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.476692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R9 R(5,16) 2.4235 -DE/DX = 0.0 ! ! R10 R(6,15) 2.56 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R12 R(7,12) 1.4897 -DE/DX = 0.0 ! ! R13 R(7,17) 2.1703 -DE/DX = 0.0 ! ! R14 R(7,18) 2.4233 -DE/DX = 0.0 ! ! R15 R(8,17) 2.5601 -DE/DX = 0.0 ! ! R16 R(9,10) 1.124 -DE/DX = 0.0 ! ! R17 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R19 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R20 R(12,14) 1.124 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4102 -DE/DX = 0.0 ! ! R23 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4882 -DE/DX = 0.0 ! ! R26 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R27 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R28 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R29 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.396 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7686 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1148 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3947 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1154 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7691 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.488 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6908 -DE/DX = 0.0 ! ! A9 A(1,5,15) 92.7345 -DE/DX = 0.0 ! ! A10 A(1,5,16) 82.9566 -DE/DX = 0.0 ! ! A11 A(6,5,9) 115.8571 -DE/DX = 0.0 ! ! A12 A(6,5,16) 81.1857 -DE/DX = 0.0 ! ! A13 A(9,5,15) 99.8067 -DE/DX = 0.0 ! ! A14 A(9,5,16) 126.1928 -DE/DX = 0.0 ! ! A15 A(3,7,8) 120.4779 -DE/DX = 0.0 ! ! A16 A(3,7,12) 119.6942 -DE/DX = 0.0 ! ! A17 A(3,7,17) 92.7479 -DE/DX = 0.0 ! ! A18 A(3,7,18) 82.9853 -DE/DX = 0.0 ! ! A19 A(8,7,12) 115.8608 -DE/DX = 0.0 ! ! A20 A(8,7,18) 81.1747 -DE/DX = 0.0 ! ! A21 A(12,7,17) 99.7911 -DE/DX = 0.0 ! ! A22 A(12,7,18) 126.1763 -DE/DX = 0.0 ! ! A23 A(5,9,10) 110.2451 -DE/DX = 0.0 ! ! A24 A(5,9,11) 107.3126 -DE/DX = 0.0 ! ! A25 A(5,9,12) 113.5189 -DE/DX = 0.0 ! ! A26 A(10,9,11) 106.2882 -DE/DX = 0.0 ! ! A27 A(10,9,12) 110.0256 -DE/DX = 0.0 ! ! A28 A(11,9,12) 109.1553 -DE/DX = 0.0 ! ! A29 A(7,12,9) 113.5162 -DE/DX = 0.0 ! ! A30 A(7,12,13) 107.3144 -DE/DX = 0.0 ! ! A31 A(7,12,14) 110.2487 -DE/DX = 0.0 ! ! A32 A(9,12,13) 109.1574 -DE/DX = 0.0 ! ! A33 A(9,12,14) 110.0242 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.2849 -DE/DX = 0.0 ! ! A35 A(5,15,17) 107.4393 -DE/DX = 0.0 ! ! A36 A(5,15,20) 99.582 -DE/DX = 0.0 ! ! A37 A(6,15,16) 74.6826 -DE/DX = 0.0 ! ! A38 A(6,15,17) 132.7048 -DE/DX = 0.0 ! ! A39 A(6,15,20) 89.6097 -DE/DX = 0.0 ! ! A40 A(16,15,17) 125.9837 -DE/DX = 0.0 ! ! A41 A(16,15,20) 120.411 -DE/DX = 0.0 ! ! A42 A(17,15,20) 106.9846 -DE/DX = 0.0 ! ! A43 A(7,17,15) 107.4384 -DE/DX = 0.0 ! ! A44 A(7,17,21) 99.601 -DE/DX = 0.0 ! ! A45 A(8,17,15) 132.7022 -DE/DX = 0.0 ! ! A46 A(8,17,18) 74.6584 -DE/DX = 0.0 ! ! A47 A(8,17,21) 89.6452 -DE/DX = 0.0 ! ! A48 A(15,17,18) 125.9823 -DE/DX = 0.0 ! ! A49 A(15,17,21) 106.9867 -DE/DX = 0.0 ! ! A50 A(18,17,21) 120.4065 -DE/DX = 0.0 ! ! A51 A(20,19,21) 107.9189 -DE/DX = 0.0 ! ! A52 A(15,20,19) 109.0512 -DE/DX = 0.0 ! ! A53 A(15,20,22) 134.8488 -DE/DX = 0.0 ! ! A54 A(19,20,22) 116.0998 -DE/DX = 0.0 ! ! A55 A(17,21,19) 109.05 -DE/DX = 0.0 ! ! A56 A(17,21,23) 134.8509 -DE/DX = 0.0 ! ! A57 A(19,21,23) 116.0989 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0047 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.344 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3542 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0055 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3534 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.3241 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 101.7598 -DE/DX = 0.0 ! ! D8 D(2,1,5,16) 76.7625 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -168.9586 -DE/DX = 0.0 ! ! D10 D(3,1,5,9) 34.3639 -DE/DX = 0.0 ! ! D11 D(3,1,5,15) -68.5522 -DE/DX = 0.0 ! ! D12 D(3,1,5,16) -93.5495 -DE/DX = 0.0 ! ! D13 D(1,3,7,8) 168.9635 -DE/DX = 0.0 ! ! D14 D(1,3,7,12) -34.3664 -DE/DX = 0.0 ! ! D15 D(1,3,7,17) 68.5401 -DE/DX = 0.0 ! ! D16 D(1,3,7,18) 93.5463 -DE/DX = 0.0 ! ! D17 D(4,3,7,8) -1.3475 -DE/DX = 0.0 ! ! D18 D(4,3,7,12) 155.3226 -DE/DX = 0.0 ! ! D19 D(4,3,7,17) -101.771 -DE/DX = 0.0 ! ! D20 D(4,3,7,18) -76.7647 -DE/DX = 0.0 ! ! D21 D(1,5,9,10) -156.8519 -DE/DX = 0.0 ! ! D22 D(1,5,9,11) 87.8019 -DE/DX = 0.0 ! ! D23 D(1,5,9,12) -32.895 -DE/DX = 0.0 ! ! D24 D(6,5,9,10) 45.4275 -DE/DX = 0.0 ! ! D25 D(6,5,9,11) -69.9188 -DE/DX = 0.0 ! ! D26 D(6,5,9,12) 169.3844 -DE/DX = 0.0 ! ! D27 D(15,5,9,10) -57.9763 -DE/DX = 0.0 ! ! D28 D(15,5,9,11) -173.3226 -DE/DX = 0.0 ! ! D29 D(15,5,9,12) 65.9806 -DE/DX = 0.0 ! ! D30 D(16,5,9,10) -52.8299 -DE/DX = 0.0 ! ! D31 D(16,5,9,11) -168.1762 -DE/DX = 0.0 ! ! D32 D(16,5,9,12) 71.127 -DE/DX = 0.0 ! ! D33 D(1,5,15,17) 59.3894 -DE/DX = 0.0 ! ! D34 D(1,5,15,20) 170.7079 -DE/DX = 0.0 ! ! D35 D(9,5,15,17) -61.3739 -DE/DX = 0.0 ! ! D36 D(9,5,15,20) 49.9446 -DE/DX = 0.0 ! ! D37 D(3,7,12,9) 32.8756 -DE/DX = 0.0 ! ! D38 D(3,7,12,13) -87.8234 -DE/DX = 0.0 ! ! D39 D(3,7,12,14) 156.8315 -DE/DX = 0.0 ! ! D40 D(8,7,12,9) -169.414 -DE/DX = 0.0 ! ! D41 D(8,7,12,13) 69.887 -DE/DX = 0.0 ! ! D42 D(8,7,12,14) -45.4581 -DE/DX = 0.0 ! ! D43 D(17,7,12,9) -66.0072 -DE/DX = 0.0 ! ! D44 D(17,7,12,13) 173.2938 -DE/DX = 0.0 ! ! D45 D(17,7,12,14) 57.9487 -DE/DX = 0.0 ! ! D46 D(18,7,12,9) -71.1785 -DE/DX = 0.0 ! ! D47 D(18,7,12,13) 168.1225 -DE/DX = 0.0 ! ! D48 D(18,7,12,14) 52.7773 -DE/DX = 0.0 ! ! D49 D(3,7,17,15) -59.3423 -DE/DX = 0.0 ! ! D50 D(3,7,17,21) -170.6705 -DE/DX = 0.0 ! ! D51 D(12,7,17,15) 61.4251 -DE/DX = 0.0 ! ! D52 D(12,7,17,21) -49.903 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0137 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6684 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.0641 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0899 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2555 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0121 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.639 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0156 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2832 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0253 -DE/DX = 0.0 ! ! D63 D(5,15,17,8) 0.3118 -DE/DX = 0.0 ! ! D64 D(5,15,17,18) -102.6994 -DE/DX = 0.0 ! ! D65 D(5,15,17,21) 106.1604 -DE/DX = 0.0 ! ! D66 D(6,15,17,7) -0.3936 -DE/DX = 0.0 ! ! D67 D(6,15,17,8) -0.0566 -DE/DX = 0.0 ! ! D68 D(6,15,17,18) -103.0678 -DE/DX = 0.0 ! ! D69 D(6,15,17,21) 105.7921 -DE/DX = 0.0 ! ! D70 D(16,15,17,7) 102.662 -DE/DX = 0.0 ! ! D71 D(16,15,17,8) 102.9991 -DE/DX = 0.0 ! ! D72 D(16,15,17,18) -0.0121 -DE/DX = 0.0 ! ! D73 D(16,15,17,21) -151.1522 -DE/DX = 0.0 ! ! D74 D(20,15,17,7) -106.1891 -DE/DX = 0.0 ! ! D75 D(20,15,17,8) -105.852 -DE/DX = 0.0 ! ! D76 D(20,15,17,18) 151.1368 -DE/DX = 0.0 ! ! D77 D(20,15,17,21) -0.0034 -DE/DX = 0.0 ! ! D78 D(5,15,20,19) -111.1054 -DE/DX = 0.0 ! ! D79 D(5,15,20,22) 69.0637 -DE/DX = 0.0 ! ! D80 D(6,15,20,19) -134.4278 -DE/DX = 0.0 ! ! D81 D(6,15,20,22) 45.7413 -DE/DX = 0.0 ! ! D82 D(16,15,20,19) 153.6504 -DE/DX = 0.0 ! ! D83 D(16,15,20,22) -26.1805 -DE/DX = 0.0 ! ! D84 D(17,15,20,19) 0.5707 -DE/DX = 0.0 ! ! D85 D(17,15,20,22) -179.2602 -DE/DX = 0.0 ! ! D86 D(7,17,21,19) 111.1183 -DE/DX = 0.0 ! ! D87 D(7,17,21,23) -69.0528 -DE/DX = 0.0 ! ! D88 D(8,17,21,19) 134.4463 -DE/DX = 0.0 ! ! D89 D(8,17,21,23) -45.7248 -DE/DX = 0.0 ! ! D90 D(15,17,21,19) -0.565 -DE/DX = 0.0 ! ! D91 D(15,17,21,23) 179.2639 -DE/DX = 0.0 ! ! D92 D(18,17,21,19) -153.6374 -DE/DX = 0.0 ! ! D93 D(18,17,21,23) 26.1914 -DE/DX = 0.0 ! ! D94 D(21,19,20,15) -0.9241 -DE/DX = 0.0 ! ! D95 D(21,19,20,22) 178.9424 -DE/DX = 0.0 ! ! D96 D(20,19,21,17) 0.922 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 14:27:42 2011.