Entering Link 1 = C:\G09W\l1.exe PID= 2192. 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 10-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\Endo\MJWTS_endo_guess.chk -------------------------------------------------- # opt=(modredundant,noeigen) am1 geom=connectivity -------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(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; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46559 -0.84406 1.6561 C -0.00243 -0.52527 1.65935 C 0.13159 0.81433 1.73936 C -1.23971 1.4138 1.79096 H 0.75408 -1.30875 1.60331 H 1.02848 1.43409 1.76712 O -2.18164 0.36695 1.73781 O -2.11779 -1.86952 1.60092 O -1.67595 2.54703 1.86465 C -0.12513 -1.40871 0.00009 C -1.27923 -0.7238 0.00015 C -1.27918 0.72389 -0.00013 C -0.12503 1.40872 -0.00012 H -0.11238 -2.50974 0.00024 H -2.25506 -1.23145 0.00037 H -2.25497 1.23161 -0.00034 H -0.11219 2.50975 -0.00035 C 1.20753 -0.76093 -0.00032 H 1.77326 -1.1271 -0.90178 H 1.77428 -1.12783 0.90019 C 1.20759 0.76084 0.00033 H 1.77442 1.12771 -0.90014 H 1.7733 1.12696 0.90183 The following ModRedundant input section has been read: B 3 13 2.0000 F B 2 10 2.0000 F A 3 13 21 109.50 F A 2 10 18 109.50 F Iteration 1 RMS(Cart)= 0.06615256 RMS(Int)= 0.06318285 Iteration 2 RMS(Cart)= 0.02608431 RMS(Int)= 0.05922611 Iteration 3 RMS(Cart)= 0.01029442 RMS(Int)= 0.05796138 Iteration 4 RMS(Cart)= 0.00445170 RMS(Int)= 0.05748963 Iteration 5 RMS(Cart)= 0.00190121 RMS(Int)= 0.05730166 Iteration 6 RMS(Cart)= 0.00080812 RMS(Int)= 0.05722426 Iteration 7 RMS(Cart)= 0.00034266 RMS(Int)= 0.05719191 Iteration 8 RMS(Cart)= 0.00014513 RMS(Int)= 0.05717829 Iteration 9 RMS(Cart)= 0.00006143 RMS(Int)= 0.05717254 Iteration 10 RMS(Cart)= 0.00002600 RMS(Int)= 0.05717011 Iteration 11 RMS(Cart)= 0.00001100 RMS(Int)= 0.05716908 Iteration 12 RMS(Cart)= 0.00000465 RMS(Int)= 0.05716865 Iteration 13 RMS(Cart)= 0.00000197 RMS(Int)= 0.05716846 Iteration 14 RMS(Cart)= 0.00000083 RMS(Int)= 0.05716839 Iteration 1 RMS(Cart)= 0.04361362 RMS(Int)= 0.04514795 Iteration 2 RMS(Cart)= 0.04221976 RMS(Int)= 0.04174492 Iteration 3 RMS(Cart)= 0.04143282 RMS(Int)= 0.04352679 Iteration 4 RMS(Cart)= 0.03438119 RMS(Int)= 0.04886454 Iteration 5 RMS(Cart)= 0.02451462 RMS(Int)= 0.05482733 Iteration 6 RMS(Cart)= 0.01553265 RMS(Int)= 0.05947839 Iteration 7 RMS(Cart)= 0.01023382 RMS(Int)= 0.06288457 Iteration 8 RMS(Cart)= 0.00713613 RMS(Int)= 0.06537540 Iteration 9 RMS(Cart)= 0.00525534 RMS(Int)= 0.06721946 Iteration 10 RMS(Cart)= 0.00404778 RMS(Int)= 0.06860676 Iteration 11 RMS(Cart)= 0.00321629 RMS(Int)= 0.06966710 Iteration 12 RMS(Cart)= 0.00260405 RMS(Int)= 0.07048906 Iteration 13 RMS(Cart)= 0.00212976 RMS(Int)= 0.07113387 Iteration 14 RMS(Cart)= 0.00175029 RMS(Int)= 0.07164463 Iteration 15 RMS(Cart)= 0.00144118 RMS(Int)= 0.07205235 Iteration 16 RMS(Cart)= 0.00118715 RMS(Int)= 0.07237981 Iteration 17 RMS(Cart)= 0.00097760 RMS(Int)= 0.07264405 Iteration 18 RMS(Cart)= 0.00080456 RMS(Int)= 0.07285806 Iteration 19 RMS(Cart)= 0.00066172 RMS(Int)= 0.07303187 Iteration 20 RMS(Cart)= 0.00054388 RMS(Int)= 0.07317333 Iteration 21 RMS(Cart)= 0.00044677 RMS(Int)= 0.07328866 Iteration 22 RMS(Cart)= 0.00036682 RMS(Int)= 0.07338281 Iteration 23 RMS(Cart)= 0.00030106 RMS(Int)= 0.07345972 Iteration 24 RMS(Cart)= 0.00024700 RMS(Int)= 0.07352262 Iteration 25 RMS(Cart)= 0.00020259 RMS(Int)= 0.07357406 Iteration 26 RMS(Cart)= 0.00016614 RMS(Int)= 0.07361617 Iteration 27 RMS(Cart)= 0.00013621 RMS(Int)= 0.07365064 Iteration 28 RMS(Cart)= 0.00011167 RMS(Int)= 0.07367887 Iteration 29 RMS(Cart)= 0.00009153 RMS(Int)= 0.07370199 Iteration 30 RMS(Cart)= 0.00007502 RMS(Int)= 0.07372093 Iteration 31 RMS(Cart)= 0.00006148 RMS(Int)= 0.07373644 Iteration 32 RMS(Cart)= 0.00005039 RMS(Int)= 0.07374915 Iteration 33 RMS(Cart)= 0.00004129 RMS(Int)= 0.07375956 Iteration 34 RMS(Cart)= 0.00003384 RMS(Int)= 0.07376809 Iteration 35 RMS(Cart)= 0.00002773 RMS(Int)= 0.07377508 Iteration 36 RMS(Cart)= 0.00002272 RMS(Int)= 0.07378080 Iteration 37 RMS(Cart)= 0.00001862 RMS(Int)= 0.07378550 Iteration 38 RMS(Cart)= 0.00001525 RMS(Int)= 0.07378934 Iteration 39 RMS(Cart)= 0.00001250 RMS(Int)= 0.07379249 Iteration 40 RMS(Cart)= 0.00001024 RMS(Int)= 0.07379507 Iteration 41 RMS(Cart)= 0.00000839 RMS(Int)= 0.07379719 Iteration 42 RMS(Cart)= 0.00000688 RMS(Int)= 0.07379892 Iteration 43 RMS(Cart)= 0.00000563 RMS(Int)= 0.07380034 Iteration 44 RMS(Cart)= 0.00000462 RMS(Int)= 0.07380150 Iteration 45 RMS(Cart)= 0.00000378 RMS(Int)= 0.07380246 Iteration 46 RMS(Cart)= 0.00000310 RMS(Int)= 0.07380324 Iteration 47 RMS(Cart)= 0.00000254 RMS(Int)= 0.07380388 Iteration 48 RMS(Cart)= 0.00000208 RMS(Int)= 0.07380440 Iteration 49 RMS(Cart)= 0.00000170 RMS(Int)= 0.07380483 Iteration 50 RMS(Cart)= 0.00000140 RMS(Int)= 0.07380518 Iteration 51 RMS(Cart)= 0.00000114 RMS(Int)= 0.07380547 Iteration 52 RMS(Cart)= 0.00000094 RMS(Int)= 0.07380571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2896 estimate D2E/DX2 ! ! R2 R(1,7) 1.4258 estimate D2E/DX2 ! ! R3 R(1,8) 1.2286 estimate D2E/DX2 ! ! R4 R(1,11) 1.6988 estimate D2E/DX2 ! ! R5 R(2,3) 1.4015 estimate D2E/DX2 ! ! R6 R(2,5) 1.0909 estimate D2E/DX2 ! ! R7 R(2,10) 2.0 Frozen ! ! R8 R(3,4) 1.4553 estimate D2E/DX2 ! ! R9 R(3,6) 1.091 estimate D2E/DX2 ! ! R10 R(3,13) 2.0 Frozen ! ! R11 R(4,7) 1.3649 estimate D2E/DX2 ! ! R12 R(4,9) 1.217 estimate D2E/DX2 ! ! R13 R(7,16) 1.9539 estimate D2E/DX2 ! ! R14 R(8,15) 1.685 estimate D2E/DX2 ! ! R15 R(10,11) 1.4264 estimate D2E/DX2 ! ! R16 R(10,14) 1.1012 estimate D2E/DX2 ! ! R17 R(10,18) 1.4548 estimate D2E/DX2 ! ! R18 R(11,12) 1.4259 estimate D2E/DX2 ! ! R19 R(11,15) 1.0917 estimate D2E/DX2 ! ! R20 R(12,13) 1.4168 estimate D2E/DX2 ! ! R21 R(12,16) 1.1003 estimate D2E/DX2 ! ! R22 R(13,17) 1.1013 estimate D2E/DX2 ! ! R23 R(13,21) 1.5027 estimate D2E/DX2 ! ! R24 R(18,19) 1.1276 estimate D2E/DX2 ! ! R25 R(18,20) 1.1267 estimate D2E/DX2 ! ! R26 R(18,21) 1.5084 estimate D2E/DX2 ! ! R27 R(21,22) 1.1267 estimate D2E/DX2 ! ! R28 R(21,23) 1.1272 estimate D2E/DX2 ! ! A1 A(2,1,7) 111.4473 estimate D2E/DX2 ! ! A2 A(2,1,8) 134.4197 estimate D2E/DX2 ! ! A3 A(2,1,11) 72.8407 estimate D2E/DX2 ! ! A4 A(7,1,8) 114.1249 estimate D2E/DX2 ! ! A5 A(7,1,11) 95.3388 estimate D2E/DX2 ! ! A6 A(8,1,11) 101.7935 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.5601 estimate D2E/DX2 ! ! A8 A(1,2,5) 122.361 estimate D2E/DX2 ! ! A9 A(3,2,5) 131.0741 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.9473 estimate D2E/DX2 ! ! A11 A(2,3,6) 129.3923 estimate D2E/DX2 ! ! A12 A(4,3,6) 120.6604 estimate D2E/DX2 ! ! A13 A(3,4,7) 103.1949 estimate D2E/DX2 ! ! A14 A(3,4,9) 137.2105 estimate D2E/DX2 ! ! A15 A(7,4,9) 119.5874 estimate D2E/DX2 ! ! A16 A(1,7,4) 108.8063 estimate D2E/DX2 ! ! A17 A(2,10,18) 109.4995 Frozen ! ! A18 A(11,10,14) 113.2432 estimate D2E/DX2 ! ! A19 A(11,10,18) 139.7191 estimate D2E/DX2 ! ! A20 A(14,10,18) 106.5546 estimate D2E/DX2 ! ! A21 A(1,11,10) 108.9699 estimate D2E/DX2 ! ! A22 A(1,11,12) 97.5667 estimate D2E/DX2 ! ! A23 A(1,11,15) 69.4458 estimate D2E/DX2 ! ! A24 A(10,11,12) 109.9167 estimate D2E/DX2 ! ! A25 A(10,11,15) 126.9078 estimate D2E/DX2 ! ! A26 A(12,11,15) 123.0549 estimate D2E/DX2 ! ! A27 A(11,12,13) 117.238 estimate D2E/DX2 ! ! A28 A(11,12,16) 119.181 estimate D2E/DX2 ! ! A29 A(13,12,16) 123.5303 estimate D2E/DX2 ! ! A30 A(3,13,21) 109.5002 Frozen ! ! A31 A(12,13,17) 117.6167 estimate D2E/DX2 ! ! A32 A(12,13,21) 130.8445 estimate D2E/DX2 ! ! A33 A(17,13,21) 111.3118 estimate D2E/DX2 ! ! A34 A(10,18,19) 110.6855 estimate D2E/DX2 ! ! A35 A(10,18,20) 110.4155 estimate D2E/DX2 ! ! A36 A(10,18,21) 108.0585 estimate D2E/DX2 ! ! A37 A(19,18,20) 105.3576 estimate D2E/DX2 ! ! A38 A(19,18,21) 112.97 estimate D2E/DX2 ! ! A39 A(20,18,21) 109.3442 estimate D2E/DX2 ! ! A40 A(13,21,18) 113.6237 estimate D2E/DX2 ! ! A41 A(13,21,22) 108.5771 estimate D2E/DX2 ! ! A42 A(13,21,23) 109.0059 estimate D2E/DX2 ! ! A43 A(18,21,22) 111.2325 estimate D2E/DX2 ! ! A44 A(18,21,23) 107.9752 estimate D2E/DX2 ! ! A45 A(22,21,23) 106.1386 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 1.7738 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -178.9415 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.3588 estimate D2E/DX2 ! ! D4 D(8,1,2,5) -0.0741 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 90.8182 estimate D2E/DX2 ! ! D6 D(11,1,2,5) -89.8971 estimate D2E/DX2 ! ! D7 D(2,1,7,4) -2.2938 estimate D2E/DX2 ! ! D8 D(8,1,7,4) 178.5925 estimate D2E/DX2 ! ! D9 D(11,1,7,4) -75.9352 estimate D2E/DX2 ! ! D10 D(2,1,11,10) 40.8812 estimate D2E/DX2 ! ! D11 D(2,1,11,12) -73.2635 estimate D2E/DX2 ! ! D12 D(2,1,11,15) 164.2002 estimate D2E/DX2 ! ! D13 D(7,1,11,10) 151.7047 estimate D2E/DX2 ! ! D14 D(7,1,11,12) 37.56 estimate D2E/DX2 ! ! D15 D(7,1,11,15) -84.9762 estimate D2E/DX2 ! ! D16 D(8,1,11,10) -92.2633 estimate D2E/DX2 ! ! D17 D(8,1,11,12) 153.5919 estimate D2E/DX2 ! ! D18 D(8,1,11,15) 31.0557 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.6986 estimate D2E/DX2 ! ! D20 D(1,2,3,6) 179.3732 estimate D2E/DX2 ! ! D21 D(5,2,3,4) -179.8971 estimate D2E/DX2 ! ! D22 D(5,2,3,6) 0.1747 estimate D2E/DX2 ! ! D23 D(2,3,4,7) -0.6598 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -179.6178 estimate D2E/DX2 ! ! D25 D(6,3,4,7) 179.2757 estimate D2E/DX2 ! ! D26 D(6,3,4,9) 0.3177 estimate D2E/DX2 ! ! D27 D(3,4,7,1) 1.659 estimate D2E/DX2 ! ! D28 D(9,4,7,1) -179.1549 estimate D2E/DX2 ! ! D29 D(14,10,11,1) 75.7898 estimate D2E/DX2 ! ! D30 D(14,10,11,12) -178.3884 estimate D2E/DX2 ! ! D31 D(14,10,11,15) -2.3139 estimate D2E/DX2 ! ! D32 D(18,10,11,1) -113.6665 estimate D2E/DX2 ! ! D33 D(18,10,11,12) -7.8447 estimate D2E/DX2 ! ! D34 D(18,10,11,15) 168.2298 estimate D2E/DX2 ! ! D35 D(11,10,18,19) -116.2241 estimate D2E/DX2 ! ! D36 D(11,10,18,20) 127.5059 estimate D2E/DX2 ! ! D37 D(11,10,18,21) 7.9605 estimate D2E/DX2 ! ! D38 D(14,10,18,19) 54.7147 estimate D2E/DX2 ! ! D39 D(14,10,18,20) -61.5553 estimate D2E/DX2 ! ! D40 D(14,10,18,21) 178.8994 estimate D2E/DX2 ! ! D41 D(1,11,12,13) 113.2953 estimate D2E/DX2 ! ! D42 D(1,11,12,16) -69.2009 estimate D2E/DX2 ! ! D43 D(10,11,12,13) -0.0904 estimate D2E/DX2 ! ! D44 D(10,11,12,16) 177.4134 estimate D2E/DX2 ! ! D45 D(15,11,12,13) -176.3456 estimate D2E/DX2 ! ! D46 D(15,11,12,16) 1.1581 estimate D2E/DX2 ! ! D47 D(11,12,13,17) -179.703 estimate D2E/DX2 ! ! D48 D(11,12,13,21) 6.3104 estimate D2E/DX2 ! ! D49 D(16,12,13,17) 2.9116 estimate D2E/DX2 ! ! D50 D(16,12,13,21) -171.075 estimate D2E/DX2 ! ! D51 D(12,13,21,18) -5.9082 estimate D2E/DX2 ! ! D52 D(12,13,21,22) 118.4253 estimate D2E/DX2 ! ! D53 D(12,13,21,23) -126.3663 estimate D2E/DX2 ! ! D54 D(17,13,21,18) 179.8102 estimate D2E/DX2 ! ! D55 D(17,13,21,22) -55.8563 estimate D2E/DX2 ! ! D56 D(17,13,21,23) 59.3521 estimate D2E/DX2 ! ! D57 D(10,18,21,13) -0.4317 estimate D2E/DX2 ! ! D58 D(10,18,21,22) -123.3184 estimate D2E/DX2 ! ! D59 D(10,18,21,23) 120.6058 estimate D2E/DX2 ! ! D60 D(19,18,21,13) 122.3701 estimate D2E/DX2 ! ! D61 D(19,18,21,22) -0.5166 estimate D2E/DX2 ! ! D62 D(19,18,21,23) -116.5925 estimate D2E/DX2 ! ! D63 D(20,18,21,13) -120.6512 estimate D2E/DX2 ! ! D64 D(20,18,21,22) 116.4621 estimate D2E/DX2 ! ! D65 D(20,18,21,23) 0.3863 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662902 -0.841519 1.805441 2 6 0 -0.412912 -0.524521 1.810248 3 6 0 -0.355734 0.873985 1.882709 4 6 0 -1.702330 1.425325 1.907432 5 1 0 0.379554 -1.273438 1.775234 6 1 0 0.514965 1.530450 1.918034 7 8 0 -2.494475 0.316328 1.832552 8 8 0 -2.280768 -1.902713 1.765686 9 8 0 -2.215214 2.527866 1.957470 10 6 0 0.106695 -1.232637 0.013423 11 6 0 -1.186621 -0.656156 0.185366 12 6 0 -1.088969 0.766421 0.179952 13 6 0 0.201787 1.327175 0.016218 14 1 0 0.091091 -2.333249 -0.018919 15 1 0 -2.138324 -1.187448 0.246692 16 1 0 -2.007153 1.367486 0.259289 17 1 0 0.285063 2.425358 0.016120 18 6 0 1.470319 -0.828266 -0.292109 19 1 0 1.808561 -1.275191 -1.270586 20 1 0 2.182636 -1.231428 0.482152 21 6 0 1.524034 0.679158 -0.283676 22 1 0 1.905457 1.079376 -1.265449 23 1 0 2.273501 0.996175 0.496307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.289568 0.000000 3 C 2.158151 1.401549 0.000000 4 C 2.269480 2.339645 1.455303 0.000000 5 H 2.087844 1.090920 2.272361 3.411017 0.000000 6 H 3.222114 2.257317 1.091014 2.219812 2.810785 7 O 1.425783 2.245089 2.210816 1.364909 3.284917 8 O 1.228605 2.321698 3.380754 3.380905 2.733751 9 O 3.417735 3.547820 2.489693 1.217025 4.606076 10 C 2.548681 2.000000 2.854108 3.731569 1.783281 11 C 1.698777 1.804493 2.431600 2.750278 2.315518 12 C 2.357347 2.186652 1.857037 1.947962 2.976997 13 C 3.373666 2.650505 2.000000 2.685515 3.144666 14 H 2.937693 2.621329 3.755289 4.588471 2.103662 15 H 1.665950 2.420997 3.178630 3.126457 2.946786 16 H 2.718234 2.920062 2.367745 1.677092 3.868971 17 H 4.203418 3.522477 2.510285 2.920079 4.096889 18 C 3.770539 2.838789 3.310886 4.470163 2.379464 19 H 4.658440 3.871690 4.387072 5.451508 3.364384 20 H 4.085497 3.000071 3.582966 4.917593 2.219218 21 C 4.102856 3.095984 2.874841 3.970786 3.059669 22 H 5.084623 4.172197 3.881504 4.816947 4.136407 23 H 4.537204 3.354962 2.974881 4.240599 3.220843 6 7 8 9 10 6 H 0.000000 7 O 3.246249 0.000000 8 O 4.430117 2.230310 0.000000 9 O 2.906935 2.232598 4.435212 0.000000 10 C 3.380662 3.531941 3.036347 4.828246 0.000000 11 C 3.267840 2.317202 2.290954 3.786337 1.426381 12 C 2.485413 2.215653 3.325539 2.744209 2.335290 13 C 1.938120 3.404513 4.433497 3.324456 2.561580 14 H 4.342767 4.139245 2.999315 5.731980 1.101197 15 H 4.149735 2.214302 1.685003 4.090993 2.257558 16 H 3.023090 1.953861 3.610858 2.067266 3.359977 17 H 2.114472 3.933607 5.326975 3.167133 3.662342 18 C 3.370604 4.641537 4.411304 5.468764 1.454763 19 H 4.439854 5.538818 5.131797 6.408927 2.132332 20 H 3.531409 5.108277 4.692553 5.970756 2.128201 21 C 2.567186 4.556147 5.034129 4.735232 2.398349 22 H 3.503070 5.435002 5.967002 5.428191 3.196320 23 H 2.323619 4.998133 5.545831 4.962825 3.145764 11 12 13 14 15 11 C 0.000000 12 C 1.425934 0.000000 13 C 2.426910 1.416795 0.000000 14 H 2.118236 3.322656 3.662266 0.000000 15 H 1.091682 2.218829 3.442756 2.520655 0.000000 16 H 2.184917 1.100288 2.222639 4.263269 2.558330 17 H 3.419097 2.160296 1.101335 4.762687 4.356413 18 C 2.704984 3.052184 2.519954 2.059581 3.666282 19 H 3.387347 3.829872 3.318116 2.373996 4.229389 20 H 3.430877 3.845273 3.269145 2.416535 4.327595 21 C 3.057894 2.655249 1.502730 3.346344 4.144680 22 H 3.831173 3.339717 2.146291 4.061006 4.876190 23 H 3.846990 3.385126 2.152219 4.014154 4.928967 16 17 18 19 20 16 H 0.000000 17 H 2.536233 0.000000 18 C 4.149479 3.476479 0.000000 19 H 4.887119 4.203655 1.127638 0.000000 20 H 4.935418 4.146088 1.126683 1.792747 0.000000 21 C 3.638390 2.161976 1.508405 2.207810 2.161155 22 H 4.209079 2.465717 2.185369 2.356565 2.910456 23 H 4.303260 2.495401 2.143662 2.914993 2.229500 21 22 23 21 C 0.000000 22 H 1.126737 0.000000 23 H 1.127198 1.801711 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 0.970850 1.227800 0.300918 2 6 0 0.014734 0.635289 0.931599 3 6 0 0.328062 -0.730762 0.940038 4 6 0 1.579817 -0.957403 0.233178 5 1 0 -0.830555 1.179422 1.355287 6 1 0 -0.220784 -1.564306 1.380815 7 8 0 1.938861 0.294909 -0.173980 8 8 0 1.215164 2.396422 0.010915 9 8 0 2.283776 -1.907636 -0.054307 10 6 0 -1.503090 1.078086 -0.293203 11 6 0 -0.213698 0.825237 -0.848270 12 6 0 0.031681 -0.578895 -0.886895 13 6 0 -0.988539 -1.429272 -0.393622 14 1 0 -1.761231 2.148189 -0.263578 15 1 0 0.480712 1.562492 -1.255725 16 1 0 0.969401 -0.947665 -1.328851 17 1 0 -0.803526 -2.514728 -0.415877 18 6 0 -2.692619 0.352987 0.125828 19 1 0 -3.578972 0.641053 -0.508967 20 1 0 -2.975117 0.636551 1.179014 21 6 0 -2.384230 -1.122550 0.071312 22 1 0 -3.112139 -1.667235 -0.594273 23 1 0 -2.528005 -1.546430 1.105832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4935729 1.0065121 0.6919733 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 491.9470132608 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RAM1) = 0.527323522131 A.U. after 29 cycles Convg = 0.5454D-08 -V/T = 1.0110 ********************************************************************** 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 -- -1.80611 -1.50436 -1.45584 -1.39331 -1.28204 Alpha occ. eigenvalues -- -1.23046 -1.16878 -1.03392 -0.92327 -0.88664 Alpha occ. eigenvalues -- -0.87326 -0.82299 -0.74145 -0.68909 -0.68696 Alpha occ. eigenvalues -- -0.64688 -0.63682 -0.62340 -0.60026 -0.59146 Alpha occ. eigenvalues -- -0.58378 -0.55513 -0.55201 -0.54366 -0.51129 Alpha occ. eigenvalues -- -0.48460 -0.46990 -0.46958 -0.45555 -0.44637 Alpha occ. eigenvalues -- -0.43092 -0.42607 -0.38191 -0.25279 Alpha virt. eigenvalues -- -0.08287 -0.06755 -0.00171 0.01657 0.03260 Alpha virt. eigenvalues -- 0.04292 0.05665 0.07179 0.07852 0.09124 Alpha virt. eigenvalues -- 0.09218 0.10627 0.11012 0.11259 0.12244 Alpha virt. eigenvalues -- 0.12595 0.13108 0.13903 0.14258 0.15362 Alpha virt. eigenvalues -- 0.16055 0.16457 0.16992 0.17342 0.18379 Alpha virt. eigenvalues -- 0.19301 0.20291 0.21923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.675644 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.032766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.663560 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.740117 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.783895 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 O 6.300866 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.365212 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.273843 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.521747 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.064818 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118165 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.283465 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.872310 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.728845 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.786339 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861914 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.063805 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.905023 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.925823 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.119958 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.893548 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.917605 Mulliken atomic charges: 1 1 C 0.324356 2 C -0.032766 3 C -0.100734 4 C 0.336440 5 H 0.259883 6 H 0.216105 7 O -0.300866 8 O -0.365212 9 O -0.273843 10 C -0.521747 11 C -0.064818 12 C -0.118165 13 C -0.283465 14 H 0.127690 15 H 0.271155 16 H 0.213661 17 H 0.138086 18 C -0.063805 19 H 0.094977 20 H 0.074177 21 C -0.119958 22 H 0.106452 23 H 0.082395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.324356 2 C 0.227117 3 C 0.115371 4 C 0.336440 7 O -0.300866 8 O -0.365212 9 O -0.273843 10 C -0.394057 11 C 0.206337 12 C 0.095497 13 C -0.145379 18 C 0.105349 21 C 0.068890 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2042 Y= -2.5552 Z= 1.9142 Tot= 5.2791 N-N= 4.919470132608D+02 E-N=-8.827711472704D+02 KE=-4.774650554926D+01 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 -0.240646763 -0.101163446 0.112946124 2 6 0.216101947 -0.039937489 0.072783826 3 6 0.073724229 0.117761339 -0.002976590 4 6 -0.030254564 0.039986762 0.097666415 5 1 0.026665031 -0.008312321 0.039058362 6 1 0.014258782 0.002518877 0.032055747 7 8 -0.121893451 -0.017537753 0.073802587 8 8 -0.055927767 -0.074288381 0.077276550 9 8 -0.006957960 0.026940344 0.015676687 10 6 0.030133106 -0.086014149 -0.067496299 11 6 0.072186381 0.002054584 -0.099891667 12 6 0.033820577 0.069755781 -0.117350173 13 6 0.063648405 0.027207129 -0.050117640 14 1 -0.007537098 -0.009958744 0.001880629 15 1 -0.026152547 -0.007541244 -0.095305114 16 1 -0.012451644 0.014421119 -0.068519373 17 1 -0.003505869 0.004393492 -0.002967034 18 6 -0.007994416 0.020819942 -0.012259516 19 1 -0.000657580 0.004236077 -0.000093157 20 1 -0.000690170 -0.001714735 0.000486334 21 6 -0.012056535 0.013628463 -0.006737795 22 1 -0.001718518 -0.001094256 0.000447534 23 1 -0.002093576 0.003838609 -0.000366435 ------------------------------------------------------------------- Cartesian Forces: Max 0.240646763 RMS 0.063353597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.263159521 RMS 0.042515742 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00827 0.01208 0.01509 0.01552 0.01643 Eigenvalues --- 0.01683 0.01820 0.02086 0.02913 0.02976 Eigenvalues --- 0.03505 0.03984 0.04427 0.05051 0.05453 Eigenvalues --- 0.05978 0.06048 0.06674 0.09044 0.09117 Eigenvalues --- 0.09578 0.09652 0.09819 0.11845 0.12248 Eigenvalues --- 0.12869 0.14418 0.15709 0.15899 0.15946 Eigenvalues --- 0.15998 0.16000 0.18236 0.20608 0.22515 Eigenvalues --- 0.24996 0.29589 0.30802 0.30845 0.30890 Eigenvalues --- 0.30896 0.30945 0.32756 0.33535 0.33550 Eigenvalues --- 0.33652 0.34094 0.34696 0.34707 0.35906 Eigenvalues --- 0.36207 0.38860 0.39265 0.40270 0.42398 Eigenvalues --- 0.49156 0.56426 0.88789 0.967141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.29780286D-01 EMin= 8.27386923D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.05218663 RMS(Int)= 0.00168930 Iteration 2 RMS(Cart)= 0.00200488 RMS(Int)= 0.00054129 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00054128 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054128 Iteration 1 RMS(Cart)= 0.00020899 RMS(Int)= 0.00008110 Iteration 2 RMS(Cart)= 0.00008982 RMS(Int)= 0.00008892 Iteration 3 RMS(Cart)= 0.00004792 RMS(Int)= 0.00009859 Iteration 4 RMS(Cart)= 0.00003012 RMS(Int)= 0.00010639 Iteration 5 RMS(Cart)= 0.00002090 RMS(Int)= 0.00011254 Iteration 6 RMS(Cart)= 0.00001543 RMS(Int)= 0.00011738 Iteration 7 RMS(Cart)= 0.00001188 RMS(Int)= 0.00012121 Iteration 8 RMS(Cart)= 0.00000941 RMS(Int)= 0.00012425 Iteration 9 RMS(Cart)= 0.00000758 RMS(Int)= 0.00012667 Iteration 10 RMS(Cart)= 0.00000616 RMS(Int)= 0.00012860 Iteration 11 RMS(Cart)= 0.00000504 RMS(Int)= 0.00013016 Iteration 12 RMS(Cart)= 0.00000413 RMS(Int)= 0.00013142 Iteration 13 RMS(Cart)= 0.00000339 RMS(Int)= 0.00013244 Iteration 14 RMS(Cart)= 0.00000278 RMS(Int)= 0.00013327 Iteration 15 RMS(Cart)= 0.00000227 RMS(Int)= 0.00013394 Iteration 16 RMS(Cart)= 0.00000186 RMS(Int)= 0.00013448 Iteration 17 RMS(Cart)= 0.00000153 RMS(Int)= 0.00013493 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00013529 Iteration 19 RMS(Cart)= 0.00000102 RMS(Int)= 0.00013558 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43693 0.26316 0.00000 0.10759 0.10836 2.54529 R2 2.69434 0.09885 0.00000 0.06317 0.06323 2.75757 R3 2.32173 0.05452 0.00000 0.02046 0.02057 2.34230 R4 3.21022 0.14836 0.00000 0.11821 0.11679 3.32701 R5 2.64854 0.15248 0.00000 0.09421 0.09416 2.74270 R6 2.06154 0.02382 0.00000 0.01608 0.01608 2.07762 R7 3.77945 0.09420 0.00000 0.00000 0.00000 3.77945 R8 2.75012 0.10566 0.00000 0.06118 0.06140 2.81152 R9 2.06172 0.01393 0.00000 0.00941 0.00941 2.07112 R10 3.77945 0.12165 0.00000 0.00000 0.00000 3.77945 R11 2.57930 0.09860 0.00000 0.04797 0.04790 2.62720 R12 2.29984 0.02798 0.00000 0.00986 0.00986 2.30970 R13 3.69226 0.11156 0.00000 0.12848 0.13038 3.82264 R14 3.18419 0.09282 0.00000 0.10059 0.10028 3.28448 R15 2.69547 0.01501 0.00000 0.01581 0.01495 2.71042 R16 2.08096 0.01001 0.00000 0.00687 0.00687 2.08783 R17 2.74910 0.01485 0.00000 0.00581 0.00612 2.75523 R18 2.69463 0.01744 0.00000 0.00880 0.00801 2.70264 R19 2.06298 0.05183 0.00000 0.03427 0.03417 2.09715 R20 2.67735 -0.00277 0.00000 -0.00109 -0.00107 2.67628 R21 2.07924 0.01024 0.00000 0.00713 0.00720 2.08644 R22 2.08122 0.00412 0.00000 0.00283 0.00283 2.08405 R23 2.83975 -0.01702 0.00000 -0.00835 -0.00850 2.83125 R24 2.13093 -0.00180 0.00000 -0.00129 -0.00129 2.12964 R25 2.12912 0.00051 0.00000 0.00037 0.00037 2.12949 R26 2.85047 0.02404 0.00000 0.01653 0.01674 2.86721 R27 2.12922 -0.00136 0.00000 -0.00097 -0.00097 2.12825 R28 2.13010 -0.00057 0.00000 -0.00041 -0.00041 2.12969 A1 1.94512 -0.01908 0.00000 -0.00851 -0.00823 1.93689 A2 2.34607 0.01144 0.00000 0.00664 0.00626 2.35233 A3 1.27131 -0.00505 0.00000 -0.04780 -0.04584 1.22547 A4 1.99185 0.00800 0.00000 0.00209 0.00210 1.99396 A5 1.66398 0.05343 0.00000 0.06504 0.06275 1.72673 A6 1.77663 -0.02127 0.00000 0.00551 0.00530 1.78193 A7 1.85982 -0.02200 0.00000 -0.00435 -0.00474 1.85508 A8 2.13560 0.02511 0.00000 0.01527 0.01542 2.15103 A9 2.28767 -0.00328 0.00000 -0.01105 -0.01087 2.27680 A10 1.91894 -0.01252 0.00000 -0.01435 -0.01510 1.90384 A11 2.25832 0.00081 0.00000 0.00211 0.00118 2.25950 A12 2.10592 0.01177 0.00000 0.01232 0.01143 2.11735 A13 1.80109 0.04738 0.00000 0.02333 0.02296 1.82405 A14 2.39477 -0.03016 0.00000 -0.01690 -0.01688 2.37790 A15 2.08719 -0.01742 0.00000 -0.00681 -0.00677 2.08042 A16 1.89903 0.00596 0.00000 0.00314 0.00199 1.90102 A17 1.91113 -0.06871 0.00000 0.00000 0.00001 1.91113 A18 1.97647 0.01092 0.00000 -0.00197 -0.00157 1.97490 A19 2.43856 -0.03948 0.00000 -0.01379 -0.01480 2.42376 A20 1.85973 0.02752 0.00000 0.01313 0.01351 1.87324 A21 1.90188 0.00281 0.00000 0.01124 0.01165 1.91354 A22 1.70286 0.00057 0.00000 0.00206 0.00064 1.70350 A23 1.21206 0.00359 0.00000 -0.00149 -0.00108 1.21098 A24 1.91841 0.00784 0.00000 -0.00303 -0.00245 1.91596 A25 2.21496 -0.00216 0.00000 0.00416 0.00421 2.21917 A26 2.14771 -0.00639 0.00000 -0.00192 -0.00261 2.14511 A27 2.04619 0.02108 0.00000 0.01268 0.01277 2.05896 A28 2.08010 -0.07368 0.00000 -0.06143 -0.06277 2.01734 A29 2.15601 0.05339 0.00000 0.04977 0.05073 2.20674 A30 1.91114 -0.02503 0.00000 0.00000 0.00000 1.91114 A31 2.05280 0.00571 0.00000 0.00088 0.00105 2.05385 A32 2.28367 -0.01884 0.00000 -0.00964 -0.01039 2.27328 A33 1.94276 0.01189 0.00000 0.00653 0.00682 1.94957 A34 1.93183 -0.00238 0.00000 0.00392 0.00369 1.93552 A35 1.92711 -0.00982 0.00000 -0.00663 -0.00667 1.92044 A36 1.88598 0.01964 0.00000 0.00454 0.00486 1.89084 A37 1.83884 0.00365 0.00000 0.00147 0.00154 1.84038 A38 1.97170 -0.00431 0.00000 0.00616 0.00591 1.97761 A39 1.90842 -0.00803 0.00000 -0.01017 -0.01016 1.89826 A40 1.98311 0.00737 0.00000 0.00396 0.00382 1.98693 A41 1.89503 -0.00517 0.00000 -0.00423 -0.00414 1.89089 A42 1.90251 -0.00234 0.00000 -0.00135 -0.00137 1.90115 A43 1.94137 0.00023 0.00000 0.00383 0.00397 1.94535 A44 1.88452 -0.00147 0.00000 -0.00295 -0.00301 1.88151 A45 1.85247 0.00098 0.00000 0.00046 0.00045 1.85291 D1 0.03096 -0.02175 0.00000 -0.02295 -0.02235 0.00861 D2 -3.12312 -0.03367 0.00000 -0.03286 -0.03281 3.12726 D3 -3.13040 0.00306 0.00000 -0.00752 -0.00695 -3.13735 D4 -0.00129 -0.00886 0.00000 -0.01744 -0.01741 -0.01870 D5 1.58508 0.04208 0.00000 0.03354 0.03318 1.61825 D6 -1.56900 0.03017 0.00000 0.02362 0.02272 -1.54628 D7 -0.04003 -0.00692 0.00000 -0.02005 -0.02024 -0.06027 D8 3.11703 -0.02645 0.00000 -0.03220 -0.03231 3.08472 D9 -1.32532 -0.02225 0.00000 0.00632 0.00598 -1.31934 D10 0.71351 0.00212 0.00000 -0.01588 -0.01550 0.69801 D11 -1.27869 -0.00759 0.00000 -0.01682 -0.01661 -1.29530 D12 2.86583 -0.00024 0.00000 -0.01414 -0.01368 2.85216 D13 2.64775 -0.03351 0.00000 -0.04313 -0.04417 2.60358 D14 0.65555 -0.04322 0.00000 -0.04407 -0.04528 0.61026 D15 -1.48311 -0.03588 0.00000 -0.04139 -0.04235 -1.52546 D16 -1.61030 -0.01470 0.00000 -0.02173 -0.02184 -1.63214 D17 2.68069 -0.02441 0.00000 -0.02267 -0.02295 2.65773 D18 0.54202 -0.01706 0.00000 -0.01999 -0.02002 0.52201 D19 -0.01219 0.04177 0.00000 0.05592 0.05475 0.04256 D20 3.13065 -0.01759 0.00000 -0.02253 -0.02285 3.10781 D21 -3.13980 0.05486 0.00000 0.06677 0.06598 -3.07382 D22 0.00305 -0.00450 0.00000 -0.01169 -0.01162 -0.00857 D23 -0.01152 -0.04463 0.00000 -0.06618 -0.06607 -0.07758 D24 -3.13492 -0.03010 0.00000 -0.03849 -0.03820 3.11007 D25 3.12895 0.00869 0.00000 0.00430 0.00404 3.13299 D26 0.00555 0.02322 0.00000 0.03199 0.03191 0.03746 D27 0.02896 0.03206 0.00000 0.05146 0.05217 0.08113 D28 -3.12684 0.02039 0.00000 0.02962 0.02989 -3.09695 D29 1.32278 0.00196 0.00000 0.00071 0.00134 1.32412 D30 -3.11346 0.00756 0.00000 0.00703 0.00648 -3.10699 D31 -0.04038 -0.00412 0.00000 -0.00602 -0.00627 -0.04665 D32 -1.98385 -0.00394 0.00000 -0.02332 -0.02252 -2.00638 D33 -0.13692 0.00166 0.00000 -0.01700 -0.01739 -0.15430 D34 2.93616 -0.01002 0.00000 -0.03006 -0.03013 2.90603 D35 -2.02849 0.00490 0.00000 0.02046 0.02035 -2.00815 D36 2.22540 0.00779 0.00000 0.02031 0.02029 2.24569 D37 0.13894 0.01127 0.00000 0.03379 0.03356 0.17250 D38 0.95495 -0.00132 0.00000 -0.00331 -0.00338 0.95157 D39 -1.07434 0.00157 0.00000 -0.00346 -0.00344 -1.07778 D40 3.12238 0.00506 0.00000 0.01002 0.00984 3.13222 D41 1.97738 -0.01108 0.00000 -0.00921 -0.00867 1.96871 D42 -1.20778 0.01011 0.00000 0.01740 0.01746 -1.19033 D43 -0.00158 -0.01680 0.00000 -0.02165 -0.02110 -0.02267 D44 3.09645 0.00438 0.00000 0.00496 0.00503 3.10148 D45 -3.07781 -0.00583 0.00000 -0.00949 -0.00932 -3.08713 D46 0.02021 0.01536 0.00000 0.01713 0.01681 0.03702 D47 -3.13641 0.01068 0.00000 0.01513 0.01529 -3.12112 D48 0.11014 0.02624 0.00000 0.04426 0.04388 0.15401 D49 0.05082 -0.00802 0.00000 -0.00967 -0.01079 0.04003 D50 -2.98582 0.00754 0.00000 0.01946 0.01780 -2.96802 D51 -0.10312 -0.01156 0.00000 -0.02486 -0.02485 -0.12797 D52 2.06691 -0.00999 0.00000 -0.02030 -0.02014 2.04677 D53 -2.20551 -0.01287 0.00000 -0.02275 -0.02255 -2.22806 D54 3.13828 0.00339 0.00000 0.00304 0.00259 3.14087 D55 -0.97488 0.00496 0.00000 0.00760 0.00731 -0.96757 D56 1.03589 0.00209 0.00000 0.00515 0.00489 1.04078 D57 -0.00753 -0.00710 0.00000 -0.01043 -0.01019 -0.01773 D58 -2.15231 -0.00593 0.00000 -0.01075 -0.01066 -2.16297 D59 2.10497 -0.00637 0.00000 -0.01167 -0.01160 2.09337 D60 2.13576 0.00106 0.00000 0.00187 0.00203 2.13779 D61 -0.00902 0.00222 0.00000 0.00155 0.00156 -0.00746 D62 -2.03492 0.00179 0.00000 0.00063 0.00062 -2.03431 D63 -2.10576 -0.00227 0.00000 0.00080 0.00087 -2.10489 D64 2.03265 -0.00110 0.00000 0.00048 0.00040 2.03305 D65 0.00674 -0.00154 0.00000 -0.00045 -0.00054 0.00620 Item Value Threshold Converged? Maximum Force 0.203015 0.000450 NO RMS Force 0.038324 0.000300 NO Maximum Displacement 0.340084 0.001800 NO RMS Displacement 0.052682 0.001200 NO Predicted change in Energy=-1.380581D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720419 -0.841527 1.812332 2 6 0 -0.411019 -0.526640 1.790260 3 6 0 -0.338941 0.920611 1.872451 4 6 0 -1.715309 1.469306 2.006913 5 1 0 0.389134 -1.279135 1.742795 6 1 0 0.540785 1.573082 1.911986 7 8 0 -2.545141 0.359393 1.896098 8 8 0 -2.364642 -1.899765 1.774241 9 8 0 -2.215268 2.576951 2.137434 10 6 0 0.132244 -1.259178 0.010301 11 6 0 -1.173795 -0.682164 0.146365 12 6 0 -1.078274 0.744453 0.114196 13 6 0 0.209276 1.321343 -0.008738 14 1 0 0.119493 -2.363803 -0.006944 15 1 0 -2.143180 -1.220667 0.189732 16 1 0 -2.037573 1.287980 0.172137 17 1 0 0.279167 2.421949 -0.013150 18 6 0 1.493527 -0.835771 -0.295328 19 1 0 1.847157 -1.288404 -1.264916 20 1 0 2.203035 -1.219659 0.491487 21 6 0 1.534053 0.680944 -0.290797 22 1 0 1.922549 1.085663 -1.267346 23 1 0 2.271400 1.003576 0.498076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346911 0.000000 3 C 2.239917 1.451374 0.000000 4 C 2.319016 2.394141 1.487795 0.000000 5 H 2.155586 1.099430 2.320730 3.471651 0.000000 6 H 3.309579 2.308589 1.095992 2.260473 2.861252 7 O 1.459243 2.313165 2.276586 1.390255 3.364260 8 O 1.239492 2.387963 3.473850 3.438954 2.823022 9 O 3.469375 3.606678 2.516800 1.222242 4.669909 10 C 2.618034 2.000000 2.905357 3.852860 1.751549 11 C 1.760580 1.818903 2.499049 2.895462 2.312512 12 C 2.410674 2.206831 1.915491 2.124524 2.983376 13 C 3.423160 2.652584 2.000000 2.790836 3.140494 14 H 3.002061 2.624225 3.811780 4.702642 2.076246 15 H 1.719100 2.458404 3.266787 3.274320 2.971202 16 H 2.706589 2.925209 2.431333 1.871666 3.866000 17 H 4.240401 3.524603 2.488285 2.994347 4.097982 18 C 3.843398 2.841221 3.337976 4.572780 2.360127 19 H 4.732521 3.874758 4.416090 5.567854 3.342490 20 H 4.157055 3.000061 3.598536 4.988032 2.204438 21 C 4.163251 3.093924 2.871444 4.057011 3.047662 22 H 5.144871 4.170614 3.872971 4.909375 4.123661 23 H 4.589804 3.347637 2.951215 4.288046 3.209832 6 7 8 9 10 6 H 0.000000 7 O 3.316056 0.000000 8 O 4.530027 2.269630 0.000000 9 O 2.941837 2.254911 4.493908 0.000000 10 C 3.435842 3.652997 3.123503 4.975077 0.000000 11 C 3.338164 2.454994 2.355981 3.958643 1.434293 12 C 2.557348 2.339903 3.376741 2.957076 2.343222 13 C 1.965312 3.484331 4.492171 3.472898 2.581741 14 H 4.399869 4.258831 3.091744 5.870309 1.104833 15 H 4.239677 2.360052 1.738070 4.268565 2.282812 16 H 3.123505 2.022854 3.582657 2.356993 3.349972 17 H 2.120181 3.984480 5.372309 3.297157 3.684133 18 C 3.403311 4.747799 4.505626 5.596442 1.458004 19 H 4.470730 5.656813 5.229674 6.558984 2.137280 20 H 3.546872 5.197260 4.792877 6.053495 2.126330 21 C 2.575800 4.639583 5.111190 4.852686 2.412428 22 H 3.500715 5.522237 6.045167 5.562194 3.214943 23 H 2.306189 5.056531 5.617016 5.029235 3.151821 11 12 13 14 15 11 C 0.000000 12 C 1.430173 0.000000 13 C 2.439464 1.416227 0.000000 14 H 2.126972 3.333254 3.686241 0.000000 15 H 1.109763 2.236387 3.469187 2.542663 0.000000 16 H 2.151336 1.104098 2.254365 4.245060 2.510931 17 H 3.431044 2.161679 1.102832 4.788420 4.379221 18 C 2.708005 3.046142 2.526772 2.075094 3.689047 19 H 3.389011 3.820028 3.327375 2.392446 4.247751 20 H 3.436713 3.842796 3.268332 2.428713 4.356679 21 C 3.062943 2.644297 1.498233 3.369279 4.167623 22 H 3.835510 3.321148 2.138912 4.091264 4.896161 23 H 3.851596 3.381542 2.147136 4.028026 4.952864 16 17 18 19 20 16 H 0.000000 17 H 2.586020 0.000000 18 C 4.146988 3.488128 0.000000 19 H 4.877911 4.218085 1.126957 0.000000 20 H 4.936902 4.149366 1.126877 1.793412 0.000000 21 C 3.652303 2.164007 1.517263 2.219297 2.161435 22 H 4.218485 2.461580 2.195629 2.375266 2.913190 23 H 4.330632 2.498425 2.148901 2.922550 2.224296 21 22 23 21 C 0.000000 22 H 1.126222 0.000000 23 H 1.126984 1.801430 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 0.992261 1.251040 0.292221 2 6 0 -0.007882 0.610259 0.927267 3 6 0 0.329817 -0.800988 0.898502 4 6 0 1.654378 -0.970891 0.242602 5 1 0 -0.867434 1.129032 1.375363 6 1 0 -0.205908 -1.654324 1.329797 7 8 0 2.000325 0.307572 -0.180080 8 8 0 1.238192 2.435729 0.023205 9 8 0 2.400157 -1.905218 -0.011800 10 6 0 -1.568070 1.087641 -0.229417 11 6 0 -0.292975 0.872453 -0.849917 12 6 0 -0.039746 -0.530697 -0.961464 13 6 0 -1.011456 -1.423893 -0.447967 14 1 0 -1.836195 2.156260 -0.146840 15 1 0 0.387249 1.642981 -1.268435 16 1 0 0.903850 -0.806431 -1.464089 17 1 0 -0.802231 -2.504383 -0.518706 18 6 0 -2.733635 0.314409 0.182098 19 1 0 -3.643526 0.611395 -0.412823 20 1 0 -2.989169 0.543002 1.255550 21 6 0 -2.394319 -1.159743 0.064495 22 1 0 -3.127159 -1.699598 -0.598737 23 1 0 -2.499110 -1.620142 1.087795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4598505 0.9576414 0.6641842 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 485.7587533038 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RAM1) = 0.411097352554 A.U. after 30 cycles Convg = 0.9006D-08 -V/T = 1.0087 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 -0.170419484 -0.059649559 0.105240470 2 6 0.107129469 -0.006824008 0.066849403 3 6 0.027670881 0.063923852 -0.012666451 4 6 -0.018343146 0.007230723 0.065513278 5 1 0.018261293 -0.002882599 0.039427828 6 1 0.007836050 -0.002007885 0.030598275 7 8 -0.047232601 -0.013997847 0.045734437 8 8 -0.029771171 -0.026810566 0.064419986 9 8 0.003983766 -0.001921845 0.003599032 10 6 0.016841888 -0.082407392 -0.071328945 11 6 0.072437217 -0.001468182 -0.071920156 12 6 0.007342001 0.055388016 -0.085637821 13 6 0.049516870 0.025788662 -0.037725232 14 1 -0.006534845 -0.006203545 0.001098958 15 1 -0.007037204 -0.001186606 -0.080223577 16 1 -0.003012556 0.014648925 -0.041968682 17 1 -0.003447247 0.003364775 -0.003800558 18 6 -0.010526755 0.023918561 -0.009718049 19 1 -0.001084921 0.005096144 -0.000051136 20 1 -0.000301173 -0.001776174 0.000115237 21 6 -0.010124134 0.006221818 -0.007313895 22 1 -0.001333679 -0.001881979 0.000157067 23 1 -0.001850520 0.003436709 -0.000399470 ------------------------------------------------------------------- Cartesian Forces: Max 0.170419484 RMS 0.043365789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.148560615 RMS 0.026206413 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.16D-01 DEPred=-1.38D-01 R= 8.42D-01 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0847D+00 Trust test= 8.42D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09606578 RMS(Int)= 0.00620445 Iteration 2 RMS(Cart)= 0.00705949 RMS(Int)= 0.00305376 Iteration 3 RMS(Cart)= 0.00007908 RMS(Int)= 0.00305332 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00305332 Iteration 1 RMS(Cart)= 0.00117923 RMS(Int)= 0.00044553 Iteration 2 RMS(Cart)= 0.00051472 RMS(Int)= 0.00048935 Iteration 3 RMS(Cart)= 0.00027487 RMS(Int)= 0.00054266 Iteration 4 RMS(Cart)= 0.00016936 RMS(Int)= 0.00058439 Iteration 5 RMS(Cart)= 0.00011409 RMS(Int)= 0.00061618 Iteration 6 RMS(Cart)= 0.00008182 RMS(Int)= 0.00064043 Iteration 7 RMS(Cart)= 0.00006150 RMS(Int)= 0.00065906 Iteration 8 RMS(Cart)= 0.00004780 RMS(Int)= 0.00067349 Iteration 9 RMS(Cart)= 0.00003796 RMS(Int)= 0.00068475 Iteration 10 RMS(Cart)= 0.00003053 RMS(Int)= 0.00069361 Iteration 11 RMS(Cart)= 0.00002471 RMS(Int)= 0.00070062 Iteration 12 RMS(Cart)= 0.00002006 RMS(Int)= 0.00070621 Iteration 13 RMS(Cart)= 0.00001630 RMS(Int)= 0.00071067 Iteration 14 RMS(Cart)= 0.00001325 RMS(Int)= 0.00071424 Iteration 15 RMS(Cart)= 0.00001076 RMS(Int)= 0.00071712 Iteration 16 RMS(Cart)= 0.00000874 RMS(Int)= 0.00071943 Iteration 17 RMS(Cart)= 0.00000709 RMS(Int)= 0.00072130 Iteration 18 RMS(Cart)= 0.00000575 RMS(Int)= 0.00072280 Iteration 19 RMS(Cart)= 0.00000466 RMS(Int)= 0.00072402 Iteration 20 RMS(Cart)= 0.00000378 RMS(Int)= 0.00072500 Iteration 21 RMS(Cart)= 0.00000306 RMS(Int)= 0.00072579 Iteration 22 RMS(Cart)= 0.00000248 RMS(Int)= 0.00072643 Iteration 23 RMS(Cart)= 0.00000201 RMS(Int)= 0.00072695 Iteration 24 RMS(Cart)= 0.00000162 RMS(Int)= 0.00072737 Iteration 25 RMS(Cart)= 0.00000131 RMS(Int)= 0.00072771 Iteration 26 RMS(Cart)= 0.00000106 RMS(Int)= 0.00072799 Iteration 27 RMS(Cart)= 0.00000086 RMS(Int)= 0.00072821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54529 0.14856 0.21673 0.00000 0.22119 2.76648 R2 2.75757 0.02596 0.12646 0.00000 0.12520 2.88277 R3 2.34230 0.00762 0.04115 0.00000 0.04177 2.38407 R4 3.32701 0.11112 0.23358 0.00000 0.22441 3.55142 R5 2.74270 0.06973 0.18831 0.00000 0.18812 2.93082 R6 2.07762 0.01356 0.03216 0.00000 0.03216 2.10978 R7 3.77945 0.09797 0.00000 0.00000 0.00000 3.77945 R8 2.81152 0.04620 0.12280 0.00000 0.12367 2.93520 R9 2.07112 0.00620 0.01881 0.00000 0.01881 2.08994 R10 3.77945 0.09144 0.00000 0.00000 0.00000 3.77945 R11 2.62720 0.03741 0.09579 0.00000 0.09582 2.72302 R12 2.30970 -0.00299 0.01972 0.00000 0.01972 2.32942 R13 3.82264 0.06798 0.26076 0.00000 0.27105 4.09369 R14 3.28448 0.07736 0.20056 0.00000 0.19883 3.48330 R15 2.71042 -0.00569 0.02990 0.00000 0.02531 2.73573 R16 2.08783 0.00626 0.01374 0.00000 0.01374 2.10158 R17 2.75523 0.01215 0.01225 0.00000 0.01403 2.76926 R18 2.70264 0.04062 0.01602 0.00000 0.01282 2.71545 R19 2.09715 0.02962 0.06834 0.00000 0.06773 2.16488 R20 2.67628 -0.00033 -0.00214 0.00000 -0.00270 2.67359 R21 2.08644 0.01012 0.01440 0.00000 0.01587 2.10232 R22 2.08405 0.00315 0.00566 0.00000 0.00566 2.08971 R23 2.83125 -0.01665 -0.01700 0.00000 -0.01784 2.81341 R24 2.12964 -0.00234 -0.00257 0.00000 -0.00257 2.12707 R25 2.12949 0.00050 0.00073 0.00000 0.00073 2.13022 R26 2.86721 0.01403 0.03348 0.00000 0.03453 2.90175 R27 2.12825 -0.00127 -0.00195 0.00000 -0.00195 2.12630 R28 2.12969 -0.00051 -0.00081 0.00000 -0.00081 2.12888 A1 1.93689 -0.00926 -0.01646 0.00000 -0.01492 1.92198 A2 2.35233 0.00594 0.01252 0.00000 0.01077 2.36310 A3 1.22547 0.00705 -0.09167 0.00000 -0.08077 1.14470 A4 1.99396 0.00336 0.00421 0.00000 0.00391 1.99787 A5 1.72673 0.01006 0.12550 0.00000 0.11169 1.83842 A6 1.78193 -0.00572 0.01060 0.00000 0.00996 1.79189 A7 1.85508 -0.01244 -0.00949 0.00000 -0.01156 1.84352 A8 2.15103 0.01781 0.03085 0.00000 0.03147 2.18250 A9 2.27680 -0.00560 -0.02175 0.00000 -0.02076 2.25604 A10 1.90384 -0.01484 -0.03020 0.00000 -0.03459 1.86925 A11 2.25950 0.00240 0.00236 0.00000 -0.00322 2.25628 A12 2.11735 0.00976 0.02286 0.00000 0.01789 2.13524 A13 1.82405 0.03308 0.04592 0.00000 0.04334 1.86739 A14 2.37790 -0.02024 -0.03375 0.00000 -0.03352 2.34438 A15 2.08042 -0.01319 -0.01354 0.00000 -0.01313 2.06729 A16 1.90102 0.00140 0.00398 0.00000 -0.00245 1.89857 A17 1.91113 -0.04068 0.00002 0.00000 0.00000 1.91113 A18 1.97490 0.01033 -0.00313 0.00000 -0.00098 1.97392 A19 2.42376 -0.03603 -0.02960 0.00000 -0.03510 2.38866 A20 1.87324 0.02463 0.02701 0.00000 0.02891 1.90215 A21 1.91354 0.00720 0.02330 0.00000 0.02564 1.93918 A22 1.70350 -0.00291 0.00128 0.00000 -0.00685 1.69665 A23 1.21098 0.00106 -0.00216 0.00000 0.00013 1.21110 A24 1.91596 0.00955 -0.00490 0.00000 -0.00187 1.91409 A25 2.21917 -0.00423 0.00843 0.00000 0.00861 2.22778 A26 2.14511 -0.00604 -0.00521 0.00000 -0.00865 2.13645 A27 2.05896 0.01130 0.02554 0.00000 0.02546 2.08442 A28 2.01734 -0.03169 -0.12553 0.00000 -0.13072 1.88661 A29 2.20674 0.02062 0.10146 0.00000 0.10487 2.31161 A30 1.91114 -0.02164 -0.00001 0.00000 0.00000 1.91114 A31 2.05385 0.00514 0.00210 0.00000 0.00253 2.05638 A32 2.27328 -0.01756 -0.02077 0.00000 -0.02422 2.24906 A33 1.94957 0.01105 0.01363 0.00000 0.01508 1.96465 A34 1.93552 -0.00425 0.00738 0.00000 0.00613 1.94164 A35 1.92044 -0.00969 -0.01335 0.00000 -0.01354 1.90690 A36 1.89084 0.02320 0.00973 0.00000 0.01139 1.90224 A37 1.84038 0.00419 0.00308 0.00000 0.00348 1.84386 A38 1.97761 -0.00754 0.01183 0.00000 0.01046 1.98807 A39 1.89826 -0.00726 -0.02032 0.00000 -0.02015 1.87810 A40 1.98693 0.00691 0.00764 0.00000 0.00662 1.99355 A41 1.89089 -0.00376 -0.00827 0.00000 -0.00771 1.88318 A42 1.90115 -0.00260 -0.00273 0.00000 -0.00275 1.89840 A43 1.94535 -0.00083 0.00795 0.00000 0.00884 1.95419 A44 1.88151 -0.00115 -0.00602 0.00000 -0.00632 1.87519 A45 1.85291 0.00104 0.00089 0.00000 0.00077 1.85368 D1 0.00861 -0.01340 -0.04470 0.00000 -0.04093 -0.03232 D2 3.12726 -0.02306 -0.06562 0.00000 -0.06503 3.06223 D3 -3.13735 0.00005 -0.01390 0.00000 -0.01061 3.13522 D4 -0.01870 -0.00961 -0.03481 0.00000 -0.03471 -0.05341 D5 1.61825 0.00371 0.06635 0.00000 0.06370 1.68195 D6 -1.54628 -0.00594 0.04544 0.00000 0.03960 -1.50668 D7 -0.06027 -0.00311 -0.04047 0.00000 -0.04161 -0.10188 D8 3.08472 -0.01360 -0.06462 0.00000 -0.06503 3.01969 D9 -1.31934 -0.01382 0.01196 0.00000 0.01062 -1.30872 D10 0.69801 -0.00082 -0.03100 0.00000 -0.02926 0.66876 D11 -1.29530 -0.01226 -0.03323 0.00000 -0.03194 -1.32724 D12 2.85216 -0.00676 -0.02736 0.00000 -0.02514 2.82702 D13 2.60358 -0.01365 -0.08834 0.00000 -0.09347 2.51011 D14 0.61026 -0.02510 -0.09057 0.00000 -0.09615 0.51411 D15 -1.52546 -0.01959 -0.08470 0.00000 -0.08935 -1.61481 D16 -1.63214 -0.00848 -0.04368 0.00000 -0.04441 -1.67655 D17 2.65773 -0.01993 -0.04591 0.00000 -0.04709 2.61064 D18 0.52201 -0.01443 -0.04004 0.00000 -0.04029 0.48171 D19 0.04256 0.02413 0.10950 0.00000 0.10218 0.14474 D20 3.10781 -0.01660 -0.04569 0.00000 -0.04738 3.06043 D21 -3.07382 0.03433 0.13195 0.00000 0.12671 -2.94711 D22 -0.00857 -0.00640 -0.02324 0.00000 -0.02285 -0.03142 D23 -0.07758 -0.02718 -0.13213 0.00000 -0.13153 -0.20911 D24 3.11007 -0.01737 -0.07639 0.00000 -0.07456 3.03550 D25 3.13299 0.00988 0.00808 0.00000 0.00619 3.13918 D26 0.03746 0.01970 0.06382 0.00000 0.06315 0.10061 D27 0.08113 0.01988 0.10434 0.00000 0.10847 0.18959 D28 -3.09695 0.01160 0.05979 0.00000 0.06118 -3.03577 D29 1.32412 0.00192 0.00268 0.00000 0.00626 1.33038 D30 -3.10699 0.00650 0.01296 0.00000 0.00966 -3.09732 D31 -0.04665 -0.00358 -0.01253 0.00000 -0.01403 -0.06068 D32 -2.00638 -0.00281 -0.04505 0.00000 -0.04063 -2.04701 D33 -0.15430 0.00178 -0.03477 0.00000 -0.03723 -0.19153 D34 2.90603 -0.00831 -0.06026 0.00000 -0.06092 2.84511 D35 -2.00815 0.00384 0.04069 0.00000 0.04018 -1.96796 D36 2.24569 0.00711 0.04058 0.00000 0.04052 2.28621 D37 0.17250 0.00763 0.06713 0.00000 0.06594 0.23844 D38 0.95157 -0.00131 -0.00675 0.00000 -0.00720 0.94437 D39 -1.07778 0.00197 -0.00687 0.00000 -0.00686 -1.08464 D40 3.13222 0.00249 0.01968 0.00000 0.01855 -3.13241 D41 1.96871 -0.00268 -0.01734 0.00000 -0.01393 1.95478 D42 -1.19033 0.01104 0.03491 0.00000 0.03460 -1.15572 D43 -0.02267 -0.01225 -0.04219 0.00000 -0.03860 -0.06128 D44 3.10148 0.00147 0.01006 0.00000 0.00993 3.11141 D45 -3.08713 -0.00274 -0.01863 0.00000 -0.01732 -3.10445 D46 0.03702 0.01098 0.03362 0.00000 0.03121 0.06823 D47 -3.12112 0.00700 0.03057 0.00000 0.03143 -3.08969 D48 0.15401 0.01998 0.08775 0.00000 0.08529 0.23931 D49 0.04003 -0.00778 -0.02158 0.00000 -0.02817 0.01185 D50 -2.96802 0.00519 0.03560 0.00000 0.02568 -2.94234 D51 -0.12797 -0.00970 -0.04970 0.00000 -0.04955 -0.17752 D52 2.04677 -0.00877 -0.04027 0.00000 -0.03926 2.00751 D53 -2.22806 -0.01092 -0.04510 0.00000 -0.04386 -2.27192 D54 3.14087 0.00287 0.00519 0.00000 0.00259 -3.13972 D55 -0.96757 0.00381 0.01462 0.00000 0.01288 -0.95469 D56 1.04078 0.00166 0.00979 0.00000 0.00828 1.04906 D57 -0.01773 -0.00480 -0.02039 0.00000 -0.01909 -0.03682 D58 -2.16297 -0.00438 -0.02132 0.00000 -0.02084 -2.18381 D59 2.09337 -0.00449 -0.02320 0.00000 -0.02284 2.07053 D60 2.13779 0.00166 0.00405 0.00000 0.00488 2.14267 D61 -0.00746 0.00208 0.00312 0.00000 0.00313 -0.00432 D62 -2.03431 0.00197 0.00123 0.00000 0.00114 -2.03317 D63 -2.10489 -0.00242 0.00173 0.00000 0.00214 -2.10275 D64 2.03305 -0.00199 0.00079 0.00000 0.00039 2.03344 D65 0.00620 -0.00211 -0.00109 0.00000 -0.00160 0.00460 Item Value Threshold Converged? Maximum Force 0.114604 0.000450 NO RMS Force 0.021956 0.000300 NO Maximum Displacement 0.634383 0.001800 NO RMS Displacement 0.101088 0.001200 NO Predicted change in Energy=-4.008433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840902 -0.831824 1.816970 2 6 0 -0.410112 -0.528816 1.752178 3 6 0 -0.305010 1.015144 1.854623 4 6 0 -1.724247 1.548109 2.192661 5 1 0 0.404402 -1.290056 1.692677 6 1 0 0.596404 1.653053 1.915005 7 8 0 -2.641628 0.453347 2.002207 8 8 0 -2.539283 -1.881813 1.779378 9 8 0 -2.183579 2.657089 2.473135 10 6 0 0.181602 -1.312684 0.009930 11 6 0 -1.145158 -0.736985 0.073746 12 6 0 -1.055472 0.694893 -0.007008 13 6 0 0.217706 1.310153 -0.053187 14 1 0 0.175731 -2.424701 0.022692 15 1 0 -2.148385 -1.290096 0.077976 16 1 0 -2.088461 1.107454 0.012493 17 1 0 0.256797 2.415229 -0.064409 18 6 0 1.535608 -0.846636 -0.301433 19 1 0 1.916914 -1.308489 -1.254463 20 1 0 2.242167 -1.190345 0.506877 21 6 0 1.546814 0.688854 -0.306085 22 1 0 1.944117 1.103934 -1.273513 23 1 0 2.262234 1.023725 0.497135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463958 0.000000 3 C 2.402431 1.550921 0.000000 4 C 2.412227 2.496917 1.553240 0.000000 5 H 2.294955 1.116450 2.417321 3.582780 0.000000 6 H 3.482052 2.408348 1.105948 2.339557 2.957733 7 O 1.525496 2.450882 2.407733 1.440961 3.523289 8 O 1.261596 2.522838 3.659235 3.549571 3.003827 9 O 3.566581 3.716848 2.570518 1.232675 4.784007 10 C 2.754477 2.000000 3.009729 4.071942 1.697584 11 C 1.879331 1.844115 2.635778 3.169669 2.308238 12 C 2.504928 2.238011 2.032591 2.452302 2.993358 13 C 3.510473 2.652415 2.000000 2.978529 3.137513 14 H 3.134246 2.632244 3.926782 4.909369 2.031886 15 H 1.824461 2.530630 3.445089 3.564716 3.020593 16 H 2.660492 2.919030 2.565669 2.253877 3.845184 17 H 4.299219 3.523089 2.441013 3.125827 4.103447 18 C 3.986060 2.846779 3.391560 4.752049 2.335107 19 H 4.876688 3.881085 4.472430 5.770690 3.312652 20 H 4.303061 3.003827 3.628872 5.106216 2.189393 21 C 4.277435 3.090101 2.864329 4.204985 3.035826 22 H 5.255913 4.166902 3.853789 5.066414 4.110985 23 H 4.692628 3.335709 2.904065 4.363694 3.199132 6 7 8 9 10 6 H 0.000000 7 O 3.454237 0.000000 8 O 4.727177 2.347998 0.000000 9 O 3.007973 2.299580 4.605373 0.000000 10 C 3.549220 3.880549 3.295159 5.236465 0.000000 11 C 3.483612 2.715745 2.482619 4.284289 1.447686 12 C 2.709409 2.571221 3.468758 3.357671 2.358179 13 C 2.033414 3.624162 4.598688 3.736671 2.623845 14 H 4.515073 4.487666 3.279021 6.115195 1.112106 15 H 4.423874 2.643018 1.843284 4.617175 2.331090 16 H 3.335525 2.166289 3.501548 2.909498 3.318171 17 H 2.148097 4.064572 5.448136 3.528889 3.729412 18 C 3.470323 4.944291 4.691066 5.814351 1.465428 19 H 4.534313 5.872841 5.421308 6.814311 2.147094 20 H 3.574391 5.365556 4.995964 6.185156 2.123170 21 C 2.601192 4.788186 5.258676 5.051124 2.443322 22 H 3.504926 5.672976 6.191584 5.786842 3.254801 23 H 2.276269 5.161244 5.756811 5.132028 3.166260 11 12 13 14 15 11 C 0.000000 12 C 1.436955 0.000000 13 C 2.462577 1.414800 0.000000 14 H 2.143767 3.353895 3.735860 0.000000 15 H 1.145607 2.267568 3.518080 2.586871 0.000000 16 H 2.072565 1.112498 2.315989 4.195567 2.399192 17 H 3.452683 2.164463 1.105824 4.841392 4.419797 18 C 2.709112 3.029307 2.539731 2.108224 3.729935 19 H 3.386301 3.795360 3.344795 2.430796 4.278129 20 H 3.444867 3.833096 3.265671 2.455245 4.412579 21 C 3.069854 2.619424 1.488792 3.417921 4.209304 22 H 3.840275 3.281598 2.124198 4.154347 4.930160 23 H 3.858715 3.371864 2.136584 4.058353 4.998302 16 17 18 19 20 16 H 0.000000 17 H 2.686340 0.000000 18 C 4.129273 3.511596 0.000000 19 H 4.846130 4.247151 1.125597 0.000000 20 H 4.927335 4.155506 1.127265 1.795011 0.000000 21 C 3.673138 2.168623 1.535538 2.241823 2.162362 22 H 4.232672 2.455296 2.217328 2.412651 2.919304 23 H 4.378406 2.504675 2.159617 2.937101 2.214182 21 22 23 21 C 0.000000 22 H 1.125192 0.000000 23 H 1.126556 1.800785 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 -1.042321 1.291332 -0.271647 2 6 0 0.045708 0.559019 -0.922095 3 6 0 -0.333860 -0.940480 -0.809020 4 6 0 -1.783536 -1.004133 -0.254997 5 1 0 0.923211 1.029603 -1.427069 6 1 0 0.178141 -1.825933 -1.229673 7 8 0 -2.116167 0.319469 0.207389 8 8 0 -1.297876 2.505768 -0.044792 9 8 0 -2.593529 -1.913549 -0.064310 10 6 0 1.682058 1.105762 0.089552 11 6 0 0.445720 0.970453 0.830467 12 6 0 0.184597 -0.419286 1.085969 13 6 0 1.055514 -1.399409 0.554441 14 1 0 1.962891 2.164845 -0.100853 15 1 0 -0.204813 1.807420 1.264872 16 1 0 -0.751941 -0.490987 1.682129 17 1 0 0.801938 -2.462182 0.724908 18 6 0 2.802600 0.240148 -0.288043 19 1 0 3.751995 0.552788 0.229520 20 1 0 3.005681 0.354728 -1.390928 21 6 0 2.410111 -1.223100 -0.037574 22 1 0 3.149429 -1.749212 0.627762 23 1 0 2.444507 -1.756412 -1.029301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3947617 0.8763026 0.6165512 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 474.9324474074 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) = 0.259296751813 A.U. after 29 cycles Convg = 0.9066D-08 -V/T = 1.0055 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 -0.080675356 -0.001863568 0.076144227 2 6 0.044870025 0.088634839 0.123282341 3 6 -0.010057779 -0.068488427 0.067180161 4 6 0.019511239 -0.041383137 -0.015219461 5 1 -0.001995851 0.008060851 0.050638893 6 1 -0.008685951 -0.012178789 0.025325615 7 8 0.051831463 -0.024724197 0.019302160 8 8 0.019982054 0.045761328 0.043979495 9 8 0.011298689 -0.032820942 -0.005344826 10 6 -0.052662144 -0.049069678 -0.027961662 11 6 0.044033792 0.028477171 -0.141655203 12 6 -0.019481032 -0.002065996 -0.132645099 13 6 -0.046260053 0.007469924 -0.013609417 14 1 -0.003295075 -0.005618679 0.003277521 15 1 0.026664605 0.009785231 -0.051272734 16 1 0.014586665 0.019456825 -0.011726214 17 1 -0.002056149 0.002226913 -0.005624112 18 6 -0.001528946 0.036750600 -0.000449319 19 1 -0.004730404 0.004523118 -0.000155338 20 1 0.000568084 -0.002827072 -0.001251378 21 6 0.000175005 -0.008533094 -0.000967150 22 1 -0.001626403 -0.003625608 -0.000282735 23 1 -0.000466475 0.002052385 -0.000965764 ------------------------------------------------------------------- Cartesian Forces: Max 0.141655203 RMS 0.041131741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118949792 RMS 0.032816244 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.01223 0.01449 0.01554 0.01599 Eigenvalues --- 0.01786 0.01978 0.02191 0.02895 0.02974 Eigenvalues --- 0.03386 0.04019 0.04255 0.04791 0.05459 Eigenvalues --- 0.05871 0.06067 0.06657 0.09074 0.09289 Eigenvalues --- 0.09589 0.09802 0.10025 0.11509 0.12201 Eigenvalues --- 0.13475 0.15415 0.15709 0.15790 0.15937 Eigenvalues --- 0.16018 0.16672 0.18883 0.22056 0.23368 Eigenvalues --- 0.24913 0.29133 0.30505 0.30806 0.30845 Eigenvalues --- 0.30891 0.30896 0.32139 0.33435 0.33536 Eigenvalues --- 0.33598 0.34130 0.34691 0.34853 0.35370 Eigenvalues --- 0.36284 0.38303 0.39599 0.40751 0.47546 Eigenvalues --- 0.50493 0.74402 0.94950 1.003181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.62150825D-01 EMin= 7.85161993D-03 Quartic linear search produced a step of 0.00883. Iteration 1 RMS(Cart)= 0.08900270 RMS(Int)= 0.00612991 Iteration 2 RMS(Cart)= 0.00651507 RMS(Int)= 0.00192291 Iteration 3 RMS(Cart)= 0.00003467 RMS(Int)= 0.00192279 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00192279 Iteration 1 RMS(Cart)= 0.00050034 RMS(Int)= 0.00038368 Iteration 2 RMS(Cart)= 0.00034857 RMS(Int)= 0.00041273 Iteration 3 RMS(Cart)= 0.00028488 RMS(Int)= 0.00046936 Iteration 4 RMS(Cart)= 0.00023010 RMS(Int)= 0.00052969 Iteration 5 RMS(Cart)= 0.00018503 RMS(Int)= 0.00058506 Iteration 6 RMS(Cart)= 0.00014874 RMS(Int)= 0.00063301 Iteration 7 RMS(Cart)= 0.00011968 RMS(Int)= 0.00067341 Iteration 8 RMS(Cart)= 0.00009641 RMS(Int)= 0.00070696 Iteration 9 RMS(Cart)= 0.00007773 RMS(Int)= 0.00073458 Iteration 10 RMS(Cart)= 0.00006271 RMS(Int)= 0.00075721 Iteration 11 RMS(Cart)= 0.00005063 RMS(Int)= 0.00077568 Iteration 12 RMS(Cart)= 0.00004089 RMS(Int)= 0.00079072 Iteration 13 RMS(Cart)= 0.00003303 RMS(Int)= 0.00080294 Iteration 14 RMS(Cart)= 0.00002669 RMS(Int)= 0.00081287 Iteration 15 RMS(Cart)= 0.00002157 RMS(Int)= 0.00082093 Iteration 16 RMS(Cart)= 0.00001744 RMS(Int)= 0.00082746 Iteration 17 RMS(Cart)= 0.00001410 RMS(Int)= 0.00083275 Iteration 18 RMS(Cart)= 0.00001140 RMS(Int)= 0.00083703 Iteration 19 RMS(Cart)= 0.00000922 RMS(Int)= 0.00084050 Iteration 20 RMS(Cart)= 0.00000745 RMS(Int)= 0.00084331 Iteration 21 RMS(Cart)= 0.00000603 RMS(Int)= 0.00084559 Iteration 22 RMS(Cart)= 0.00000487 RMS(Int)= 0.00084743 Iteration 23 RMS(Cart)= 0.00000394 RMS(Int)= 0.00084891 Iteration 24 RMS(Cart)= 0.00000319 RMS(Int)= 0.00085012 Iteration 25 RMS(Cart)= 0.00000258 RMS(Int)= 0.00085109 Iteration 26 RMS(Cart)= 0.00000208 RMS(Int)= 0.00085188 Iteration 27 RMS(Cart)= 0.00000168 RMS(Int)= 0.00085252 Iteration 28 RMS(Cart)= 0.00000136 RMS(Int)= 0.00085303 Iteration 29 RMS(Cart)= 0.00000110 RMS(Int)= 0.00085345 Iteration 30 RMS(Cart)= 0.00000089 RMS(Int)= 0.00085379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76648 0.05803 0.00195 0.12354 0.12930 2.89578 R2 2.88277 -0.07802 0.00111 -0.05770 -0.05762 2.82515 R3 2.38407 -0.06961 0.00037 -0.03350 -0.03383 2.35024 R4 3.55142 0.08252 0.00198 0.21950 0.21446 3.76588 R5 2.93082 -0.08911 0.00166 0.00712 0.01103 2.94185 R6 2.10978 -0.00965 0.00028 -0.00030 -0.00001 2.10977 R7 3.77945 0.10410 0.00000 0.00000 0.00000 3.77945 R8 2.93520 -0.03968 0.00109 -0.02952 -0.02825 2.90694 R9 2.08994 -0.01272 0.00017 -0.01096 -0.01080 2.07914 R10 3.77945 0.11895 0.00000 0.00000 0.00000 3.77945 R11 2.72302 -0.02416 0.00085 -0.01951 -0.01964 2.70338 R12 2.32942 -0.03495 0.00017 -0.01824 -0.01807 2.31135 R13 4.09369 0.00721 0.00239 0.15019 0.15393 4.24763 R14 3.48330 0.05364 0.00176 0.25261 0.25649 3.73980 R15 2.73573 -0.07941 0.00022 -0.10287 -0.10706 2.62867 R16 2.10158 0.00567 0.00012 0.01395 0.01407 2.11564 R17 2.76926 0.01124 0.00012 0.03105 0.03205 2.80131 R18 2.71545 -0.01444 0.00011 -0.01135 -0.01206 2.70339 R19 2.16488 -0.00981 0.00060 0.01279 0.01405 2.17893 R20 2.67359 -0.06908 -0.00002 -0.04266 -0.04081 2.63277 R21 2.10232 -0.00552 0.00014 0.00207 0.00234 2.10466 R22 2.08971 0.00221 0.00005 0.00590 0.00595 2.09565 R23 2.81341 -0.00496 -0.00016 -0.03861 -0.04000 2.77341 R24 2.12707 -0.00333 -0.00002 -0.00684 -0.00686 2.12021 R25 2.13022 0.00032 0.00001 0.00090 0.00091 2.13113 R26 2.90175 -0.00582 0.00031 -0.01050 -0.01072 2.89103 R27 2.12630 -0.00167 -0.00002 -0.00359 -0.00361 2.12270 R28 2.12888 -0.00037 -0.00001 -0.00100 -0.00101 2.12787 A1 1.92198 -0.01237 -0.00013 0.01875 0.01901 1.94099 A2 2.36310 -0.01137 0.00010 -0.01421 -0.01517 2.34793 A3 1.14470 0.09859 -0.00071 0.06748 0.06647 1.21117 A4 1.99787 0.02301 0.00003 -0.00564 -0.00610 1.99177 A5 1.83842 -0.05419 0.00099 -0.04916 -0.04787 1.79055 A6 1.79189 -0.03102 0.00009 0.01330 0.01360 1.80549 A7 1.84352 0.01453 -0.00010 -0.03707 -0.04020 1.80332 A8 2.18250 -0.00319 0.00028 0.04003 0.04046 2.22296 A9 2.25604 -0.01167 -0.00018 -0.00597 -0.00548 2.25055 A10 1.86925 -0.02300 -0.00031 -0.01879 -0.01831 1.85094 A11 2.25628 0.00946 -0.00003 -0.00999 -0.01547 2.24082 A12 2.13524 0.00926 0.00016 0.00025 -0.00413 2.13111 A13 1.86739 0.03959 0.00038 0.05750 0.05838 1.92576 A14 2.34438 -0.01606 -0.00030 -0.02765 -0.02830 2.31607 A15 2.06729 -0.02204 -0.00012 -0.02839 -0.02889 2.03840 A16 1.89857 -0.01637 -0.00002 -0.02919 -0.02975 1.86881 A17 1.91113 -0.06585 0.00000 0.00000 0.00000 1.91113 A18 1.97392 0.01039 -0.00001 -0.00635 -0.00683 1.96708 A19 2.38866 -0.03247 -0.00031 -0.03875 -0.04327 2.34538 A20 1.90215 0.02029 0.00026 0.02608 0.02606 1.92820 A21 1.93918 -0.05750 0.00023 -0.08530 -0.09021 1.84897 A22 1.69665 -0.00212 -0.00006 0.01105 0.01176 1.70841 A23 1.21110 0.03646 0.00000 0.03324 0.03462 1.24573 A24 1.91409 0.03283 -0.00002 0.01501 0.01355 1.92764 A25 2.22778 -0.00983 0.00008 -0.00963 -0.00996 2.21782 A26 2.13645 -0.02196 -0.00008 -0.00155 -0.00031 2.13614 A27 2.08442 -0.00478 0.00022 -0.02452 -0.03019 2.05424 A28 1.88661 0.02449 -0.00115 0.01509 0.01262 1.89923 A29 2.31161 -0.02053 0.00093 0.00571 0.00725 2.31885 A30 1.91114 -0.11840 0.00000 0.00000 0.00000 1.91114 A31 2.05638 -0.00159 0.00002 -0.02955 -0.03127 2.02511 A32 2.24906 -0.00355 -0.00021 0.01845 0.01003 2.25910 A33 1.96465 0.00195 0.00013 -0.01410 -0.01654 1.94811 A34 1.94164 -0.00216 0.00005 -0.01249 -0.01156 1.93009 A35 1.90690 -0.00277 -0.00012 -0.00198 -0.00189 1.90501 A36 1.90224 0.00608 0.00010 0.02071 0.01854 1.92077 A37 1.84386 0.00184 0.00003 0.00586 0.00572 1.84958 A38 1.98807 0.00274 0.00009 0.02043 0.02047 2.00854 A39 1.87810 -0.00638 -0.00018 -0.03499 -0.03375 1.84435 A40 1.99355 -0.00597 0.00006 -0.04813 -0.05345 1.94011 A41 1.88318 0.00119 -0.00007 0.03053 0.03207 1.91525 A42 1.89840 0.00250 -0.00002 -0.00663 -0.00737 1.89103 A43 1.95419 0.00757 0.00008 0.05994 0.06215 2.01634 A44 1.87519 -0.00492 -0.00006 -0.03500 -0.03538 1.83981 A45 1.85368 -0.00008 0.00001 0.00030 0.00039 1.85407 D1 -0.03232 -0.02246 -0.00036 -0.04758 -0.04689 -0.07922 D2 3.06223 -0.02942 -0.00057 -0.11082 -0.11277 2.94946 D3 3.13522 0.01568 -0.00009 0.01049 0.00990 -3.13806 D4 -0.05341 0.00872 -0.00031 -0.05274 -0.05598 -0.10939 D5 1.68195 -0.04916 0.00056 -0.09065 -0.08629 1.59567 D6 -1.50668 -0.05612 0.00035 -0.15389 -0.15217 -1.65885 D7 -0.10188 0.02897 -0.00037 0.02413 0.02316 -0.07872 D8 3.01969 -0.00090 -0.00057 -0.02090 -0.02142 2.99827 D9 -1.30872 -0.05964 0.00009 -0.03723 -0.03598 -1.34470 D10 0.66876 -0.03223 -0.00026 -0.09411 -0.09161 0.57715 D11 -1.32724 -0.04984 -0.00028 -0.08943 -0.08480 -1.41205 D12 2.82702 -0.02396 -0.00022 -0.08089 -0.07826 2.74876 D13 2.51011 -0.00891 -0.00083 -0.04318 -0.04479 2.46532 D14 0.51411 -0.02652 -0.00085 -0.03850 -0.03799 0.47612 D15 -1.61481 -0.00064 -0.00079 -0.02996 -0.03145 -1.64626 D16 -1.67655 -0.01975 -0.00039 -0.06413 -0.06539 -1.74194 D17 2.61064 -0.03736 -0.00042 -0.05945 -0.05858 2.55205 D18 0.48171 -0.01148 -0.00036 -0.05091 -0.05204 0.42967 D19 0.14474 0.00793 0.00090 0.05281 0.05099 0.19573 D20 3.06043 -0.01298 -0.00042 -0.08892 -0.08987 2.97056 D21 -2.94711 0.01492 0.00112 0.11804 0.11665 -2.83046 D22 -0.03142 -0.00598 -0.00020 -0.02369 -0.02420 -0.05562 D23 -0.20911 0.00473 -0.00116 -0.04953 -0.05213 -0.26123 D24 3.03550 -0.01354 -0.00066 -0.06735 -0.06777 2.96774 D25 3.13918 0.02341 0.00005 0.08153 0.07939 -3.06461 D26 0.10061 0.00514 0.00056 0.06371 0.06376 0.16436 D27 0.18959 -0.01761 0.00096 0.01882 0.02071 0.21030 D28 -3.03577 -0.00308 0.00054 0.03232 0.03257 -3.00320 D29 1.33038 0.00912 0.00006 -0.00335 -0.00295 1.32744 D30 -3.09732 -0.00465 0.00009 -0.02414 -0.02594 -3.12326 D31 -0.06068 0.00568 -0.00012 0.01715 0.01921 -0.04147 D32 -2.04701 0.00208 -0.00036 -0.11861 -0.11506 -2.16207 D33 -0.19153 -0.01169 -0.00033 -0.13940 -0.13805 -0.32958 D34 2.84511 -0.00136 -0.00054 -0.09811 -0.09291 2.75221 D35 -1.96796 0.00953 0.00035 0.10672 0.10581 -1.86215 D36 2.28621 0.01022 0.00036 0.10803 0.10666 2.39287 D37 0.23844 0.01599 0.00058 0.13939 0.13782 0.37627 D38 0.94437 0.00209 -0.00006 -0.00795 -0.00731 0.93706 D39 -1.08464 0.00278 -0.00006 -0.00664 -0.00647 -1.09111 D40 -3.13241 0.00855 0.00016 0.02472 0.02470 -3.10771 D41 1.95478 -0.06593 -0.00012 -0.12686 -0.12683 1.82795 D42 -1.15572 -0.04193 0.00031 -0.02021 -0.02031 -1.17603 D43 -0.06128 -0.01154 -0.00034 -0.04219 -0.03646 -0.09774 D44 3.11141 0.01246 0.00009 0.06446 0.07006 -3.10172 D45 -3.10445 -0.02185 -0.00015 -0.08025 -0.07837 3.10036 D46 0.06823 0.00215 0.00028 0.02640 0.02815 0.09638 D47 -3.08969 0.01114 0.00028 0.05002 0.05170 -3.03799 D48 0.23931 0.03358 0.00075 0.23092 0.23362 0.47293 D49 0.01185 -0.01871 -0.00025 -0.08741 -0.08633 -0.07448 D50 -2.94234 0.00372 0.00023 0.09349 0.09559 -2.84675 D51 -0.17752 -0.02563 -0.00044 -0.22041 -0.22155 -0.39907 D52 2.00751 -0.01905 -0.00035 -0.15257 -0.15448 1.85303 D53 -2.27192 -0.01723 -0.00039 -0.13963 -0.14092 -2.41284 D54 -3.13972 -0.00387 0.00002 -0.04565 -0.04453 3.09894 D55 -0.95469 0.00270 0.00011 0.02220 0.02254 -0.93215 D56 1.04906 0.00452 0.00007 0.03514 0.03610 1.08516 D57 -0.03682 -0.00125 -0.00017 0.03831 0.03645 -0.00036 D58 -2.18381 -0.00428 -0.00018 -0.01330 -0.01361 -2.19742 D59 2.07053 -0.00537 -0.00020 -0.02542 -0.02564 2.04488 D60 2.14267 0.00264 0.00004 0.05292 0.05153 2.19420 D61 -0.00432 -0.00039 0.00003 0.00132 0.00146 -0.00287 D62 -2.03317 -0.00148 0.00001 -0.01080 -0.01057 -2.04374 D63 -2.10275 0.00232 0.00002 0.04903 0.04784 -2.05491 D64 2.03344 -0.00071 0.00000 -0.00257 -0.00222 2.03122 D65 0.00460 -0.00180 -0.00001 -0.01469 -0.01425 -0.00966 Item Value Threshold Converged? Maximum Force 0.075124 0.000450 NO RMS Force 0.022562 0.000300 NO Maximum Displacement 0.507405 0.001800 NO RMS Displacement 0.090784 0.001200 NO Predicted change in Energy=-1.344872D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868945 -0.824183 1.829180 2 6 0 -0.353985 -0.595848 1.860122 3 6 0 -0.225509 0.955332 1.888969 4 6 0 -1.640450 1.494333 2.160539 5 1 0 0.445744 -1.368290 1.961185 6 1 0 0.675017 1.563228 2.062265 7 8 0 -2.613091 0.466976 1.948327 8 8 0 -2.598828 -1.830813 1.802057 9 8 0 -2.065693 2.608541 2.432044 10 6 0 0.142570 -1.278637 0.047050 11 6 0 -1.135411 -0.733628 -0.021508 12 6 0 -1.065805 0.690692 -0.135544 13 6 0 0.189393 1.287513 -0.039116 14 1 0 0.132659 -2.395870 0.118352 15 1 0 -2.135168 -1.307405 -0.049310 16 1 0 -2.101055 1.101243 -0.146403 17 1 0 0.201526 2.396370 -0.028702 18 6 0 1.497045 -0.793787 -0.310430 19 1 0 1.865243 -1.301978 -1.240471 20 1 0 2.219942 -1.079919 0.506489 21 6 0 1.511239 0.735274 -0.357990 22 1 0 1.890106 1.186341 -1.314423 23 1 0 2.231715 1.053055 0.446904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532383 0.000000 3 C 2.423041 1.556758 0.000000 4 C 2.353195 2.472671 1.538289 0.000000 5 H 2.381441 1.116444 2.419713 3.547754 0.000000 6 H 3.496541 2.400274 1.100235 2.318575 2.942207 7 O 1.495006 2.498186 2.437737 1.430569 3.567189 8 O 1.243692 2.562778 3.660984 3.479023 3.083613 9 O 3.490810 3.677656 2.532649 1.223113 4.726967 10 C 2.725566 2.000000 2.918692 3.916040 1.940068 11 C 1.992817 2.042093 2.707477 3.159147 2.614176 12 C 2.607686 2.478822 2.207892 2.499612 3.304612 13 C 3.490923 2.729361 2.000000 2.868726 3.334697 14 H 3.066521 2.551600 3.807088 4.737945 2.133067 15 H 1.957832 2.706447 3.538884 3.602488 3.272140 16 H 2.768405 3.155711 2.771588 2.385091 4.126343 17 H 4.255647 3.581845 2.436475 2.999887 4.265202 18 C 3.988576 2.859508 3.296053 4.602723 2.568174 19 H 4.857490 3.877792 4.388631 5.628154 3.502852 20 H 4.305103 2.948177 3.468967 4.925981 2.312375 21 C 4.317553 3.189196 2.848428 4.105156 3.307391 22 H 5.296689 4.276667 3.845896 4.963371 4.397946 23 H 4.717004 3.376672 2.850799 4.257340 3.368330 6 7 8 9 10 6 H 0.000000 7 O 3.467910 0.000000 8 O 4.722847 2.302485 0.000000 9 O 2.956503 2.262726 4.515417 0.000000 10 C 3.524314 3.775671 3.301547 5.067029 0.000000 11 C 3.591004 2.739570 2.582788 4.249170 1.391032 12 C 2.936349 2.605123 3.530219 3.357147 2.317708 13 C 2.174317 3.532298 4.570345 3.596827 2.568023 14 H 4.443805 4.368505 3.258093 5.935491 1.119549 15 H 4.538328 2.714295 1.979014 4.636440 2.279957 16 H 3.577460 2.247748 3.555450 2.986903 3.276447 17 H 2.300100 3.943763 5.390986 3.352696 3.676260 18 C 3.443971 4.856410 4.723790 5.638272 1.482387 19 H 4.531458 5.775215 5.428128 6.650698 2.150781 20 H 3.434161 5.275414 5.046076 5.973205 2.136831 21 C 2.691173 4.732989 5.305022 4.907939 2.468431 22 H 3.608394 5.607300 6.242291 5.630899 3.314153 23 H 2.300648 5.105870 5.786820 4.982775 3.156136 11 12 13 14 15 11 C 0.000000 12 C 1.430573 0.000000 13 C 2.416697 1.393203 0.000000 14 H 2.095378 3.320790 3.687183 0.000000 15 H 1.153042 2.267899 3.483860 2.521092 0.000000 16 H 2.077215 1.113738 2.300513 4.158049 2.410845 17 H 3.403577 2.127646 1.108972 4.794989 4.379327 18 C 2.648946 2.966894 2.472928 2.147573 3.677628 19 H 3.288285 3.712498 3.310164 2.458627 4.173989 20 H 3.414248 3.787269 3.166315 2.497824 4.396322 21 C 3.045595 2.587011 1.467625 3.454193 4.190955 22 H 3.809418 3.220689 2.128161 4.239540 4.901235 23 H 3.840466 3.368114 2.112408 4.050810 4.988754 16 17 18 19 20 16 H 0.000000 17 H 2.644444 0.000000 18 C 4.069934 3.454684 0.000000 19 H 4.764869 4.232507 1.121964 0.000000 20 H 4.884133 4.055246 1.127745 1.796382 0.000000 21 C 3.636945 2.140798 1.529867 2.248219 2.131786 22 H 4.159433 2.443062 2.254642 2.489542 2.925824 23 H 4.373469 2.480396 2.126998 2.920225 2.133839 21 22 23 21 C 0.000000 22 H 1.123284 0.000000 23 H 1.126022 1.799093 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 -1.158248 1.232707 -0.260177 2 6 0 -0.012085 0.603659 -1.059431 3 6 0 -0.250902 -0.924935 -0.886623 4 6 0 -1.648218 -1.068913 -0.259637 5 1 0 0.732573 1.129154 -1.704247 6 1 0 0.244222 -1.757168 -1.408883 7 8 0 -2.091143 0.187509 0.261656 8 8 0 -1.515531 2.399207 -0.018523 9 8 0 -2.374707 -2.033471 -0.065092 10 6 0 1.548278 1.171280 0.055501 11 6 0 0.450591 0.992885 0.891101 12 6 0 0.271692 -0.394230 1.191846 13 6 0 1.096007 -1.309558 0.540927 14 1 0 1.734550 2.247721 -0.189380 15 1 0 -0.212901 1.815480 1.352212 16 1 0 -0.636155 -0.510044 1.826520 17 1 0 0.867292 -2.380528 0.715656 18 6 0 2.730845 0.348043 -0.292762 19 1 0 3.655130 0.760658 0.191233 20 1 0 2.909310 0.408647 -1.404646 21 6 0 2.448268 -1.126582 0.000710 22 1 0 3.194750 -1.639632 0.665022 23 1 0 2.504905 -1.646390 -0.996544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3711577 0.8905057 0.6362501 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 474.8230436281 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) = 0.131908660498 A.U. after 17 cycles Convg = 0.7891D-08 -V/T = 1.0028 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 -0.029268395 0.014347620 0.068518271 2 6 0.010271385 0.077433454 0.049251260 3 6 -0.011324325 -0.070427855 0.026322645 4 6 0.017395122 -0.035226433 -0.014548278 5 1 -0.015351482 0.013590623 0.033748467 6 1 -0.007344983 -0.010328580 0.019236373 7 8 0.058545438 -0.029919136 0.016838933 8 8 0.017544865 0.030742104 0.024252675 9 8 0.002711611 -0.009576430 -0.000338010 10 6 0.005933700 -0.063602844 0.003071802 11 6 -0.016614034 0.053291095 -0.128830474 12 6 -0.046552079 -0.047032223 -0.073593188 13 6 -0.033550614 0.042132778 0.011405790 14 1 0.002350755 -0.000126741 0.002318594 15 1 0.030896283 0.012696062 -0.030110412 16 1 0.016109137 0.018324846 -0.006896385 17 1 -0.001424780 0.003926628 -0.002828315 18 6 -0.004702733 0.020205340 0.002755416 19 1 -0.003971702 0.005104024 -0.001681905 20 1 -0.000884292 -0.005971306 -0.001171642 21 6 0.009491690 -0.018501032 0.004672432 22 1 -0.002620896 -0.006800882 -0.001324116 23 1 0.002360329 0.005718887 -0.001069932 ------------------------------------------------------------------- Cartesian Forces: Max 0.128830474 RMS 0.032045495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.084865279 RMS 0.021393583 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.27D-01 DEPred=-1.34D-01 R= 9.47D-01 SS= 1.41D+00 RLast= 8.01D-01 DXNew= 8.4853D-01 2.4031D+00 Trust test= 9.47D-01 RLast= 8.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00866 0.01304 0.01554 0.01614 0.01796 Eigenvalues --- 0.02011 0.02100 0.02254 0.02934 0.03173 Eigenvalues --- 0.03485 0.04162 0.04738 0.05495 0.05636 Eigenvalues --- 0.06106 0.06308 0.06802 0.08203 0.08953 Eigenvalues --- 0.09328 0.09777 0.10781 0.12205 0.13083 Eigenvalues --- 0.13539 0.14553 0.15011 0.15337 0.15827 Eigenvalues --- 0.16072 0.16938 0.18576 0.22554 0.23435 Eigenvalues --- 0.24965 0.29702 0.30722 0.30813 0.30870 Eigenvalues --- 0.30895 0.30947 0.31733 0.33492 0.33554 Eigenvalues --- 0.33640 0.34066 0.34293 0.34732 0.34885 Eigenvalues --- 0.36209 0.36678 0.39886 0.44060 0.47738 Eigenvalues --- 0.51060 0.54324 0.85924 0.967421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05232596D-01 EMin= 8.65917994D-03 Quartic linear search produced a step of 1.07061. Iteration 1 RMS(Cart)= 0.10840762 RMS(Int)= 0.02693202 Iteration 2 RMS(Cart)= 0.02133716 RMS(Int)= 0.00591893 Iteration 3 RMS(Cart)= 0.00035199 RMS(Int)= 0.00591073 Iteration 4 RMS(Cart)= 0.00000265 RMS(Int)= 0.00591073 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00591073 Iteration 1 RMS(Cart)= 0.00212172 RMS(Int)= 0.00116349 Iteration 2 RMS(Cart)= 0.00127371 RMS(Int)= 0.00127393 Iteration 3 RMS(Cart)= 0.00083887 RMS(Int)= 0.00145428 Iteration 4 RMS(Cart)= 0.00058586 RMS(Int)= 0.00161655 Iteration 5 RMS(Cart)= 0.00042993 RMS(Int)= 0.00174778 Iteration 6 RMS(Cart)= 0.00032771 RMS(Int)= 0.00185142 Iteration 7 RMS(Cart)= 0.00025617 RMS(Int)= 0.00193309 Iteration 8 RMS(Cart)= 0.00020321 RMS(Int)= 0.00199766 Iteration 9 RMS(Cart)= 0.00016247 RMS(Int)= 0.00204891 Iteration 10 RMS(Cart)= 0.00013037 RMS(Int)= 0.00208974 Iteration 11 RMS(Cart)= 0.00010477 RMS(Int)= 0.00212236 Iteration 12 RMS(Cart)= 0.00008423 RMS(Int)= 0.00214845 Iteration 13 RMS(Cart)= 0.00006771 RMS(Int)= 0.00216936 Iteration 14 RMS(Cart)= 0.00005441 RMS(Int)= 0.00218612 Iteration 15 RMS(Cart)= 0.00004372 RMS(Int)= 0.00219956 Iteration 16 RMS(Cart)= 0.00003511 RMS(Int)= 0.00221035 Iteration 17 RMS(Cart)= 0.00002819 RMS(Int)= 0.00221901 Iteration 18 RMS(Cart)= 0.00002263 RMS(Int)= 0.00222597 Iteration 19 RMS(Cart)= 0.00001816 RMS(Int)= 0.00223154 Iteration 20 RMS(Cart)= 0.00001457 RMS(Int)= 0.00223602 Iteration 21 RMS(Cart)= 0.00001169 RMS(Int)= 0.00223961 Iteration 22 RMS(Cart)= 0.00000938 RMS(Int)= 0.00224250 Iteration 23 RMS(Cart)= 0.00000752 RMS(Int)= 0.00224481 Iteration 24 RMS(Cart)= 0.00000604 RMS(Int)= 0.00224667 Iteration 25 RMS(Cart)= 0.00000484 RMS(Int)= 0.00224816 Iteration 26 RMS(Cart)= 0.00000388 RMS(Int)= 0.00224935 Iteration 27 RMS(Cart)= 0.00000312 RMS(Int)= 0.00225031 Iteration 28 RMS(Cart)= 0.00000250 RMS(Int)= 0.00225108 Iteration 29 RMS(Cart)= 0.00000200 RMS(Int)= 0.00225170 Iteration 30 RMS(Cart)= 0.00000161 RMS(Int)= 0.00225219 Iteration 31 RMS(Cart)= 0.00000129 RMS(Int)= 0.00225259 Iteration 32 RMS(Cart)= 0.00000103 RMS(Int)= 0.00225291 Iteration 33 RMS(Cart)= 0.00000083 RMS(Int)= 0.00225316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89578 0.00248 0.13843 -0.08728 0.06342 2.95921 R2 2.82515 -0.06755 -0.06169 -0.13591 -0.20056 2.62459 R3 2.35024 -0.04943 -0.03622 -0.04625 -0.08347 2.26676 R4 3.76588 0.04420 0.22960 0.12655 0.34592 4.11180 R5 2.94185 -0.08487 0.01181 -0.14779 -0.13485 2.80699 R6 2.10977 -0.01734 -0.00001 -0.05310 -0.05311 2.05666 R7 3.77945 0.05920 0.00000 0.00000 0.00000 3.77945 R8 2.90694 -0.03687 -0.03025 -0.10744 -0.13429 2.77266 R9 2.07914 -0.00869 -0.01156 -0.01388 -0.02544 2.05370 R10 3.77945 0.05438 0.00000 0.00000 0.00000 3.77945 R11 2.70338 -0.02343 -0.02102 -0.07355 -0.09389 2.60949 R12 2.31135 -0.00974 -0.01935 -0.00094 -0.02028 2.29107 R13 4.24763 0.00776 0.16480 0.10093 0.27069 4.51832 R14 3.73980 0.04144 0.27460 0.13188 0.41005 4.14984 R15 2.62867 0.00170 -0.11462 0.12618 0.00209 2.63076 R16 2.11564 0.00025 0.01506 -0.00944 0.00562 2.12126 R17 2.80131 -0.00250 0.03431 -0.02356 0.01052 2.81183 R18 2.70339 -0.02695 -0.01291 -0.05721 -0.06963 2.63376 R19 2.17893 -0.01944 0.01504 -0.07018 -0.05425 2.12468 R20 2.63277 -0.00816 -0.04369 0.10624 0.06282 2.69559 R21 2.10466 -0.00739 0.00251 -0.01753 -0.01507 2.08959 R22 2.09565 0.00388 0.00637 0.01226 0.01863 2.11428 R23 2.77341 0.01664 -0.04282 0.06507 0.02197 2.79538 R24 2.12021 -0.00222 -0.00735 -0.00409 -0.01143 2.10877 R25 2.13113 0.00010 0.00097 -0.00006 0.00092 2.13205 R26 2.89103 0.00192 -0.01147 0.00773 -0.00445 2.88658 R27 2.12270 -0.00249 -0.00386 -0.00788 -0.01174 2.11096 R28 2.12787 0.00236 -0.00108 0.01091 0.00983 2.13770 A1 1.94099 -0.00954 0.02036 -0.02532 -0.00684 1.93415 A2 2.34793 -0.00884 -0.01624 0.00707 -0.01009 2.33784 A3 1.21117 0.05552 0.07117 0.00459 0.08509 1.29627 A4 1.99177 0.01751 -0.00653 0.02040 0.01526 2.00703 A5 1.79055 -0.03086 -0.05125 -0.00422 -0.06054 1.73000 A6 1.80549 -0.02260 0.01456 -0.02979 -0.01947 1.78602 A7 1.80332 0.01387 -0.04304 0.01255 -0.03278 1.77055 A8 2.22296 -0.00932 0.04332 -0.03233 0.00493 2.22789 A9 2.25055 -0.00543 -0.00587 0.01147 0.00062 2.25117 A10 1.85094 -0.01047 -0.01961 0.01602 -0.00629 1.84465 A11 2.24082 0.00124 -0.01656 -0.03562 -0.06783 2.17299 A12 2.13111 0.00438 -0.00442 -0.00929 -0.03065 2.10046 A13 1.92576 0.01370 0.06250 -0.03648 0.03137 1.95714 A14 2.31607 -0.00530 -0.03030 0.01720 -0.01606 2.30001 A15 2.03840 -0.00751 -0.03093 0.02038 -0.01353 2.02487 A16 1.86881 -0.00613 -0.03185 0.02946 -0.00408 1.86474 A17 1.91113 -0.03528 0.00000 0.00000 0.00000 1.91113 A18 1.96708 0.01615 -0.00732 0.06056 0.04741 2.01449 A19 2.34538 -0.03425 -0.04633 -0.10020 -0.15828 2.18710 A20 1.92820 0.01554 0.02790 0.02050 0.04507 1.97327 A21 1.84897 -0.05134 -0.09658 -0.09993 -0.20895 1.64002 A22 1.70841 -0.00758 0.01259 -0.03733 -0.02099 1.68742 A23 1.24573 0.03065 0.03707 0.03508 0.07655 1.32228 A24 1.92764 0.03097 0.01451 0.07153 0.07663 2.00427 A25 2.21782 -0.01253 -0.01067 -0.05507 -0.06797 2.14985 A26 2.13614 -0.01737 -0.00033 -0.01144 -0.01075 2.12539 A27 2.05424 -0.00159 -0.03232 -0.00031 -0.05090 2.00334 A28 1.89923 0.02287 0.01351 0.08294 0.09173 1.99096 A29 2.31885 -0.02360 0.00776 -0.08583 -0.07361 2.24524 A30 1.91114 -0.08105 0.00000 0.00000 0.00000 1.91114 A31 2.02511 0.00468 -0.03348 0.02121 -0.01649 2.00862 A32 2.25910 -0.01929 0.01074 -0.08211 -0.10042 2.15868 A33 1.94811 0.01023 -0.01771 0.04410 0.01731 1.96542 A34 1.93009 -0.00247 -0.01238 -0.01537 -0.02206 1.90802 A35 1.90501 -0.00391 -0.00202 -0.01527 -0.01493 1.89009 A36 1.92077 0.00689 0.01985 0.03080 0.03710 1.95787 A37 1.84958 0.00155 0.00612 0.00381 0.00790 1.85748 A38 2.00854 -0.00090 0.02191 -0.01517 0.00743 2.01597 A39 1.84435 -0.00166 -0.03613 0.01053 -0.01820 1.82615 A40 1.94011 0.00645 -0.05722 0.03926 -0.03295 1.90715 A41 1.91525 -0.00131 0.03433 0.00000 0.03856 1.95381 A42 1.89103 -0.00216 -0.00789 -0.01540 -0.02259 1.86844 A43 2.01634 -0.00145 0.06654 -0.02639 0.04240 2.05874 A44 1.83981 -0.00317 -0.03788 0.00245 -0.03190 1.80791 A45 1.85407 0.00119 0.00041 -0.00210 -0.00212 1.85195 D1 -0.07922 -0.01008 -0.05020 0.02742 -0.02072 -0.09993 D2 2.94946 -0.01788 -0.12073 -0.04456 -0.16607 2.78338 D3 -3.13806 0.00356 0.01060 -0.00885 0.00241 -3.13565 D4 -0.10939 -0.00424 -0.05993 -0.08084 -0.14295 -0.25234 D5 1.59567 -0.02208 -0.09238 0.03284 -0.05563 1.54004 D6 -1.65885 -0.02987 -0.16291 -0.03915 -0.20098 -1.85983 D7 -0.07872 0.01319 0.02480 -0.03875 -0.01340 -0.09212 D8 2.99827 0.00148 -0.02293 -0.01060 -0.03283 2.96544 D9 -1.34470 -0.03523 -0.03852 -0.03945 -0.08337 -1.42807 D10 0.57715 -0.01200 -0.09808 0.04361 -0.04820 0.52895 D11 -1.41205 -0.02820 -0.09079 0.00839 -0.07655 -1.48859 D12 2.74876 -0.01084 -0.08379 0.01045 -0.06863 2.68013 D13 2.46532 -0.00610 -0.04796 0.01828 -0.03060 2.43472 D14 0.47612 -0.02231 -0.04067 -0.01694 -0.05895 0.41717 D15 -1.64626 -0.00494 -0.03367 -0.01488 -0.05103 -1.69729 D16 -1.74194 -0.00787 -0.07000 0.02748 -0.04286 -1.78480 D17 2.55205 -0.02407 -0.06272 -0.00774 -0.07122 2.48084 D18 0.42967 -0.00670 -0.05572 -0.00568 -0.06330 0.36637 D19 0.19573 0.00190 0.05459 -0.00497 0.04331 0.23904 D20 2.97056 -0.01179 -0.09621 -0.08871 -0.18179 2.78877 D21 -2.83046 0.01018 0.12489 0.07255 0.19109 -2.63937 D22 -0.05562 -0.00351 -0.02591 -0.01119 -0.03401 -0.08964 D23 -0.26123 0.00468 -0.05581 -0.01104 -0.06738 -0.32861 D24 2.96774 -0.00830 -0.07255 -0.02774 -0.09967 2.86807 D25 -3.06461 0.01783 0.08500 0.07351 0.15628 -2.90833 D26 0.16436 0.00485 0.06826 0.05682 0.12398 0.28835 D27 0.21030 -0.01038 0.02217 0.02929 0.05166 0.26196 D28 -3.00320 0.00021 0.03487 0.04342 0.07787 -2.92534 D29 1.32744 0.01112 -0.00315 0.02272 0.02873 1.35616 D30 -3.12326 -0.00900 -0.02777 -0.03769 -0.07166 3.08827 D31 -0.04147 0.01078 0.02057 0.05725 0.07874 0.03727 D32 -2.16207 0.00644 -0.12319 -0.04150 -0.14268 -2.30476 D33 -0.32958 -0.01369 -0.14780 -0.10190 -0.24307 -0.57265 D34 2.75221 0.00609 -0.09947 -0.00697 -0.09267 2.65954 D35 -1.86215 0.00766 0.11329 0.06880 0.17522 -1.68693 D36 2.39287 0.00950 0.11419 0.08197 0.18643 2.57929 D37 0.37627 0.00987 0.14756 0.06080 0.19652 0.57278 D38 0.93706 0.00339 -0.00783 0.01199 0.00876 0.94582 D39 -1.09111 0.00524 -0.00693 0.02517 0.01997 -1.07114 D40 -3.10771 0.00561 0.02644 0.00400 0.03006 -3.07765 D41 1.82795 -0.05132 -0.13579 -0.05846 -0.20161 1.62634 D42 -1.17603 -0.03472 -0.02174 -0.03083 -0.05402 -1.23005 D43 -0.09774 -0.00005 -0.03904 0.04825 0.02195 -0.07579 D44 -3.10172 0.01655 0.07501 0.07589 0.16953 -2.93219 D45 3.10036 -0.01883 -0.08391 -0.03949 -0.12375 2.97661 D46 0.09638 -0.00222 0.03014 -0.01186 0.02383 0.12022 D47 -3.03799 0.00190 0.05535 -0.02940 0.02713 -3.01086 D48 0.47293 0.01450 0.25012 0.01742 0.26342 0.73635 D49 -0.07448 -0.01434 -0.09243 -0.04589 -0.12991 -0.20439 D50 -2.84675 -0.00174 0.10234 0.00092 0.10638 -2.74036 D51 -0.39907 -0.01560 -0.23720 -0.05965 -0.29034 -0.68941 D52 1.85303 -0.01356 -0.16539 -0.06412 -0.22890 1.62413 D53 -2.41284 -0.01406 -0.15088 -0.07520 -0.22372 -2.63656 D54 3.09894 -0.00282 -0.04767 -0.01197 -0.05417 3.04476 D55 -0.93215 -0.00078 0.02413 -0.01644 0.00727 -0.92488 D56 1.08516 -0.00128 0.03865 -0.02752 0.01245 1.09761 D57 -0.00036 -0.00015 0.03903 0.01590 0.05045 0.05008 D58 -2.19742 -0.00275 -0.01457 0.00349 -0.00972 -2.20714 D59 2.04488 -0.00127 -0.02746 0.01901 -0.00800 2.03689 D60 2.19420 0.00158 0.05517 0.00898 0.05821 2.25241 D61 -0.00287 -0.00102 0.00156 -0.00342 -0.00195 -0.00482 D62 -2.04374 0.00046 -0.01132 0.01209 -0.00023 -2.04397 D63 -2.05491 0.00189 0.05122 0.01236 0.05986 -1.99505 D64 2.03122 -0.00071 -0.00238 -0.00005 -0.00031 2.03091 D65 -0.00966 0.00077 -0.01526 0.01547 0.00141 -0.00825 Item Value Threshold Converged? Maximum Force 0.064649 0.000450 NO RMS Force 0.015916 0.000300 NO Maximum Displacement 0.568357 0.001800 NO RMS Displacement 0.119650 0.001200 NO Predicted change in Energy=-1.280951D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855865 -0.779597 1.846688 2 6 0 -0.303834 -0.606361 1.962321 3 6 0 -0.169089 0.872549 1.929573 4 6 0 -1.521597 1.399080 2.144606 5 1 0 0.428042 -1.354069 2.261946 6 1 0 0.697204 1.419936 2.291482 7 8 0 -2.494764 0.452806 1.890940 8 8 0 -2.587994 -1.729469 1.822664 9 8 0 -1.919786 2.503201 2.448292 10 6 0 0.113928 -1.277633 0.125240 11 6 0 -1.115959 -0.711336 -0.198379 12 6 0 -1.107012 0.676925 -0.321346 13 6 0 0.136643 1.297601 -0.000675 14 1 0 0.106876 -2.389512 0.279309 15 1 0 -2.067714 -1.305803 -0.268328 16 1 0 -2.113646 1.131964 -0.369664 17 1 0 0.114741 2.415797 0.030002 18 6 0 1.440107 -0.757130 -0.304106 19 1 0 1.778034 -1.311357 -1.211798 20 1 0 2.189989 -0.986177 0.507141 21 6 0 1.451414 0.765849 -0.421152 22 1 0 1.794308 1.214486 -1.384997 23 1 0 2.204234 1.086790 0.359826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565944 0.000000 3 C 2.362556 1.485396 0.000000 4 C 2.224213 2.353288 1.467226 0.000000 5 H 2.391377 1.088340 2.329133 3.375601 0.000000 6 H 3.399110 2.283923 1.086772 2.223755 2.787189 7 O 1.388873 2.434565 2.363566 1.380882 3.456188 8 O 1.199520 2.549169 3.554298 3.320944 3.070890 9 O 3.338081 3.537915 2.448068 1.212380 4.519464 10 C 2.662988 2.000000 2.821170 3.730626 2.161024 11 C 2.175872 2.310669 2.816635 3.179304 2.974936 12 C 2.717095 2.739900 2.446345 2.602750 3.626944 13 C 3.420174 2.769919 2.000000 2.713354 3.497960 14 H 2.983430 2.486130 3.666138 4.526001 2.259677 15 H 2.189763 2.928530 3.630532 3.665635 3.554351 16 H 2.938151 3.425689 3.022431 2.596811 4.423337 17 H 4.170633 3.611441 2.463848 2.860571 4.392223 18 C 3.935715 2.863697 3.199170 4.406486 2.822276 19 H 4.779365 3.860859 4.292895 5.431343 3.727091 20 H 4.266848 2.912210 3.323165 4.706019 2.513791 21 C 4.297627 3.262638 2.857153 3.977799 3.569364 22 H 5.267249 4.349968 3.867586 4.846380 4.665228 23 H 4.709412 3.424202 2.853536 4.143040 3.568013 6 7 8 9 10 6 H 0.000000 7 O 3.359232 0.000000 8 O 4.575049 2.185333 0.000000 9 O 2.836669 2.201218 4.330522 0.000000 10 C 3.508518 3.594078 3.222699 4.881319 0.000000 11 C 3.745569 2.760722 2.699648 4.240785 1.392137 12 C 3.261002 2.621125 3.546945 3.415667 2.347431 13 C 2.362875 3.349059 4.462216 3.417574 2.578411 14 H 4.348474 4.176681 3.174890 5.722805 1.122525 15 H 4.650490 2.817359 2.196003 4.680857 2.217037 16 H 3.881431 2.390991 3.635809 3.139865 3.318610 17 H 2.538759 3.758449 5.263236 3.161497 3.694659 18 C 3.468227 4.665339 4.657703 5.430869 1.487956 19 H 4.571776 5.567411 5.333384 6.451434 2.134961 20 H 3.346889 5.092395 5.011208 5.730103 2.130921 21 C 2.890510 4.584331 5.251490 4.755743 2.502645 22 H 3.842180 5.450510 6.177421 5.490846 3.363800 23 H 2.472534 4.982653 5.747753 4.834817 3.164634 11 12 13 14 15 11 C 0.000000 12 C 1.393725 0.000000 13 C 2.375695 1.426446 0.000000 14 H 2.130678 3.352216 3.697849 0.000000 15 H 1.124332 2.203853 3.421775 2.490618 0.000000 16 H 2.102967 1.105761 2.286349 4.213393 2.440304 17 H 3.368344 2.154020 1.118831 4.811779 4.324629 18 C 2.558662 2.923120 2.452144 2.186905 3.550653 19 H 3.124459 3.615199 3.311744 2.485677 3.959792 20 H 3.391547 3.784510 3.112836 2.522026 4.339534 21 C 2.970372 2.561916 1.479251 3.500676 4.086485 22 H 3.685988 3.136556 2.161275 4.313484 4.744894 23 H 3.816875 3.405339 2.109344 4.060797 4.936458 16 17 18 19 20 16 H 0.000000 17 H 2.602628 0.000000 18 C 4.025188 3.454807 0.000000 19 H 4.671636 4.266181 1.115916 0.000000 20 H 4.876124 4.013446 1.128232 1.797276 0.000000 21 C 3.584180 2.170844 1.527512 2.246462 2.115849 22 H 4.038541 2.503262 2.276192 2.531827 2.929107 23 H 4.379302 2.498205 2.103505 2.898751 2.078244 21 22 23 21 C 0.000000 22 H 1.117071 0.000000 23 H 1.131224 1.796873 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 -1.237386 1.145599 -0.237563 2 6 0 -0.112627 0.584590 -1.171569 3 6 0 -0.241767 -0.877434 -0.943076 4 6 0 -1.525284 -1.059826 -0.256003 5 1 0 0.415702 1.109495 -1.965186 6 1 0 0.132639 -1.641595 -1.619059 7 8 0 -1.979201 0.111191 0.318028 8 8 0 -1.636506 2.248149 0.015288 9 8 0 -2.208700 -2.043579 -0.068824 10 6 0 1.418137 1.223393 -0.054120 11 6 0 0.542816 0.999498 1.004997 12 6 0 0.383494 -0.338840 1.359872 13 6 0 1.067006 -1.265993 0.518477 14 1 0 1.512973 2.292415 -0.383150 15 1 0 -0.063415 1.815581 1.485220 16 1 0 -0.459496 -0.524994 2.050830 17 1 0 0.839055 -2.343349 0.716281 18 6 0 2.627296 0.410885 -0.357071 19 1 0 3.525591 0.908875 0.079208 20 1 0 2.778053 0.403579 -1.475161 21 6 0 2.443134 -1.058613 0.017031 22 1 0 3.205841 -1.528722 0.684208 23 1 0 2.519390 -1.596922 -0.974975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3759807 0.9117514 0.6752748 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 477.7318480605 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) = 0.124653268330E-01 A.U. after 16 cycles Convg = 0.2932D-08 -V/T = 1.0003 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 0.054868823 0.010650471 0.056549249 2 6 -0.015168330 0.023297723 -0.031305044 3 6 0.030114398 -0.038476496 -0.017289041 4 6 0.010726580 0.020491002 -0.003195713 5 1 -0.007451332 0.003144501 0.022349178 6 1 0.003796987 -0.000574287 0.008088082 7 8 -0.012355760 -0.003709392 0.009917890 8 8 -0.031423447 -0.050920940 0.004785076 9 8 -0.010811744 0.027814900 0.007913386 10 6 0.015422429 -0.040885146 0.026804910 11 6 -0.024974347 0.032550662 -0.081743121 12 6 -0.010154517 -0.031094595 -0.018411208 13 6 -0.031757556 0.037925169 0.017272026 14 1 0.002190368 0.006412641 0.000036398 15 1 0.014277073 0.005217891 -0.012793796 16 1 0.010858924 0.012754925 -0.005970600 17 1 0.000111919 -0.004557214 0.001655387 18 6 0.002261285 0.007826308 0.007118815 19 1 -0.001434172 0.004357907 -0.005198069 20 1 0.000094761 -0.006964475 -0.001232133 21 6 0.003751398 -0.015030688 0.021692789 22 1 -0.004774532 -0.007642190 -0.003294177 23 1 0.001830793 0.007411323 -0.003750282 ------------------------------------------------------------------- Cartesian Forces: Max 0.081743121 RMS 0.022129472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051257134 RMS 0.011386747 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.19D-01 DEPred=-1.28D-01 R= 9.32D-01 SS= 1.41D+00 RLast= 1.22D+00 DXNew= 1.4270D+00 3.6478D+00 Trust test= 9.32D-01 RLast= 1.22D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00884 0.01497 0.01552 0.01741 0.01857 Eigenvalues --- 0.02074 0.02340 0.02551 0.02951 0.03259 Eigenvalues --- 0.03459 0.04343 0.04770 0.05466 0.05838 Eigenvalues --- 0.06110 0.06543 0.06796 0.08485 0.08724 Eigenvalues --- 0.09417 0.09877 0.11337 0.12146 0.12796 Eigenvalues --- 0.13135 0.13686 0.13799 0.14551 0.15097 Eigenvalues --- 0.16070 0.16862 0.17972 0.22472 0.22569 Eigenvalues --- 0.25013 0.29644 0.30434 0.30802 0.30854 Eigenvalues --- 0.30884 0.30896 0.32799 0.33475 0.33557 Eigenvalues --- 0.33690 0.34396 0.34729 0.34839 0.35619 Eigenvalues --- 0.36308 0.38112 0.40509 0.44844 0.49434 Eigenvalues --- 0.50341 0.53803 0.91945 0.976421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35529318D-02 EMin= 8.84370758D-03 Quartic linear search produced a step of 0.28010. Iteration 1 RMS(Cart)= 0.08327333 RMS(Int)= 0.00663436 Iteration 2 RMS(Cart)= 0.00660301 RMS(Int)= 0.00295665 Iteration 3 RMS(Cart)= 0.00006413 RMS(Int)= 0.00295641 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00295641 Iteration 1 RMS(Cart)= 0.00141980 RMS(Int)= 0.00060971 Iteration 2 RMS(Cart)= 0.00083469 RMS(Int)= 0.00067997 Iteration 3 RMS(Cart)= 0.00048420 RMS(Int)= 0.00077248 Iteration 4 RMS(Cart)= 0.00027952 RMS(Int)= 0.00083749 Iteration 5 RMS(Cart)= 0.00016100 RMS(Int)= 0.00087793 Iteration 6 RMS(Cart)= 0.00009265 RMS(Int)= 0.00090209 Iteration 7 RMS(Cart)= 0.00005330 RMS(Int)= 0.00091628 Iteration 8 RMS(Cart)= 0.00003068 RMS(Int)= 0.00092455 Iteration 9 RMS(Cart)= 0.00001770 RMS(Int)= 0.00092936 Iteration 10 RMS(Cart)= 0.00001028 RMS(Int)= 0.00093215 Iteration 11 RMS(Cart)= 0.00000604 RMS(Int)= 0.00093376 Iteration 12 RMS(Cart)= 0.00000363 RMS(Int)= 0.00093470 Iteration 13 RMS(Cart)= 0.00000227 RMS(Int)= 0.00093525 Iteration 14 RMS(Cart)= 0.00000150 RMS(Int)= 0.00093557 Iteration 15 RMS(Cart)= 0.00000105 RMS(Int)= 0.00093576 Iteration 16 RMS(Cart)= 0.00000078 RMS(Int)= 0.00093587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95921 -0.01706 0.01776 0.00036 0.02241 2.98161 R2 2.62459 0.02414 -0.05618 0.11793 0.06067 2.68526 R3 2.26676 0.05126 -0.02338 0.08504 0.06142 2.32818 R4 4.11180 0.01734 0.09689 0.12543 0.22302 4.33483 R5 2.80699 -0.01786 -0.03777 0.02586 -0.01314 2.79386 R6 2.05666 -0.00102 -0.01488 0.01053 -0.00435 2.05232 R7 3.77945 0.00364 0.00000 0.00000 0.00000 3.77945 R8 2.77266 0.02187 -0.03761 0.09222 0.05661 2.82927 R9 2.05370 0.00543 -0.00713 0.02278 0.01565 2.06936 R10 3.77945 -0.00648 0.00000 0.00000 0.00000 3.77945 R11 2.60949 0.03296 -0.02630 0.09281 0.06794 2.67743 R12 2.29107 0.03086 -0.00568 0.04300 0.03732 2.32838 R13 4.51832 0.00760 0.07582 0.07691 0.15277 4.67109 R14 4.14984 0.02928 0.11486 0.11422 0.23005 4.37990 R15 2.63076 0.02943 0.00058 0.08839 0.08817 2.71893 R16 2.12126 -0.00636 0.00157 -0.01667 -0.01509 2.10617 R17 2.81183 -0.00166 0.00295 0.00519 0.00735 2.81918 R18 2.63376 -0.01147 -0.01950 -0.02471 -0.04209 2.59167 R19 2.12468 -0.00692 -0.01520 -0.00681 -0.02179 2.10289 R20 2.69559 -0.00295 0.01760 0.00124 0.01613 2.71172 R21 2.08959 -0.00448 -0.00422 -0.00860 -0.01283 2.07676 R22 2.11428 -0.00451 0.00522 -0.01458 -0.00936 2.10492 R23 2.79538 0.00954 0.00615 0.00878 0.01550 2.81088 R24 2.10877 0.00163 -0.00320 0.00633 0.00314 2.11191 R25 2.13205 0.00059 0.00026 0.00183 0.00209 2.13414 R26 2.88658 0.00455 -0.00125 0.01647 0.01463 2.90121 R27 2.11096 -0.00169 -0.00329 -0.00400 -0.00728 2.10368 R28 2.13770 0.00073 0.00275 0.00083 0.00359 2.14129 A1 1.93415 -0.00867 -0.00192 -0.03639 -0.03923 1.89492 A2 2.33784 -0.00401 -0.00283 -0.00168 -0.00464 2.33320 A3 1.29627 0.01378 0.02383 0.01072 0.04055 1.33682 A4 2.00703 0.01328 0.00428 0.04020 0.04526 2.05230 A5 1.73000 -0.01103 -0.01696 -0.00269 -0.02250 1.70751 A6 1.78602 -0.01246 -0.00545 -0.03528 -0.04248 1.74354 A7 1.77055 0.02167 -0.00918 0.04926 0.03960 1.81015 A8 2.22789 -0.01558 0.00138 -0.05688 -0.06300 2.16490 A9 2.25117 -0.00733 0.00017 -0.02412 -0.03205 2.21912 A10 1.84465 0.00196 -0.00176 0.02873 0.02487 1.86952 A11 2.17299 -0.00173 -0.01900 -0.01276 -0.03515 2.13783 A12 2.10046 -0.00178 -0.00859 -0.00750 -0.01922 2.08124 A13 1.95714 -0.01543 0.00879 -0.05021 -0.04091 1.91623 A14 2.30001 0.00869 -0.00450 0.02840 0.02143 2.32144 A15 2.02487 0.00708 -0.00379 0.02589 0.01970 2.04457 A16 1.86474 0.00203 -0.00114 0.04054 0.03858 1.90332 A17 1.91113 -0.00936 0.00000 0.00000 0.00000 1.91113 A18 2.01449 0.00812 0.01328 0.02411 0.03379 2.04829 A19 2.18710 -0.01866 -0.04433 -0.07335 -0.12275 2.06435 A20 1.97327 0.00886 0.01262 0.01964 0.02989 2.00316 A21 1.64002 -0.02294 -0.05853 -0.06846 -0.12950 1.51052 A22 1.68742 -0.00364 -0.00588 -0.02511 -0.03080 1.65661 A23 1.32228 0.01159 0.02144 0.02020 0.04392 1.36620 A24 2.00427 0.01017 0.02146 0.00662 0.02042 2.02469 A25 2.14985 -0.00736 -0.01904 -0.01964 -0.03909 2.11076 A26 2.12539 -0.00395 -0.00301 0.00660 0.00210 2.12750 A27 2.00334 0.00609 -0.01426 0.02218 -0.00085 2.00249 A28 1.99096 0.01267 0.02569 0.02252 0.04841 2.03937 A29 2.24524 -0.02013 -0.02062 -0.05556 -0.07434 2.17090 A30 1.91114 -0.04051 0.00000 0.00000 0.00000 1.91114 A31 2.00862 0.00383 -0.00462 0.00671 -0.00148 2.00714 A32 2.15868 -0.01567 -0.02813 -0.07971 -0.12176 2.03691 A33 1.96542 0.00890 0.00485 0.02225 0.02106 1.98648 A34 1.90802 0.00179 -0.00618 -0.00586 -0.00857 1.89945 A35 1.89009 -0.00193 -0.00418 0.00678 0.00385 1.89393 A36 1.95787 -0.00036 0.01039 -0.00237 -0.00062 1.95725 A37 1.85748 -0.00016 0.00221 0.00072 0.00198 1.85946 A38 2.01597 -0.00387 0.00208 -0.02866 -0.02586 1.99011 A39 1.82615 0.00467 -0.00510 0.03360 0.03240 1.85855 A40 1.90715 0.01225 -0.00923 0.02404 0.00844 1.91560 A41 1.95381 -0.00404 0.01080 -0.00361 0.00918 1.96298 A42 1.86844 -0.00288 -0.00633 -0.01108 -0.01563 1.85281 A43 2.05874 -0.00878 0.01188 -0.03396 -0.02222 2.03652 A44 1.80791 0.00225 -0.00894 0.02465 0.01931 1.82722 A45 1.85195 0.00146 -0.00059 0.00245 0.00118 1.85313 D1 -0.09993 0.00004 -0.00580 0.03879 0.03137 -0.06856 D2 2.78338 -0.00451 -0.04652 -0.08043 -0.12579 2.65759 D3 -3.13565 -0.00834 0.00067 0.00990 0.00999 -3.12566 D4 -0.25234 -0.01289 -0.04004 -0.10932 -0.14717 -0.39951 D5 1.54004 -0.00490 -0.01558 0.04902 0.02997 1.57001 D6 -1.85983 -0.00944 -0.05630 -0.07020 -0.12719 -1.98703 D7 -0.09212 0.00102 -0.00375 0.01280 0.01186 -0.08026 D8 2.96544 0.00682 -0.00920 0.03399 0.02699 2.99242 D9 -1.42807 -0.00922 -0.02335 0.00495 -0.02095 -1.44902 D10 0.52895 0.00019 -0.01350 0.01057 -0.00135 0.52760 D11 -1.48859 -0.00592 -0.02144 0.01836 -0.00541 -1.49401 D12 2.68013 -0.00248 -0.01922 0.00622 -0.01303 2.66709 D13 2.43472 -0.00518 -0.00857 -0.02590 -0.03404 2.40068 D14 0.41717 -0.01129 -0.01651 -0.01811 -0.03810 0.37907 D15 -1.69729 -0.00784 -0.01429 -0.03025 -0.04573 -1.74302 D16 -1.78480 0.00156 -0.01201 0.00550 -0.00500 -1.78980 D17 2.48084 -0.00454 -0.01995 0.01329 -0.00906 2.47178 D18 0.36637 -0.00110 -0.01773 0.00115 -0.01668 0.34969 D19 0.23904 -0.00033 0.01213 -0.06803 -0.05735 0.18169 D20 2.78877 -0.00321 -0.05092 -0.05471 -0.10539 2.68338 D21 -2.63937 0.00595 0.05352 0.06012 0.11244 -2.52693 D22 -0.08964 0.00307 -0.00953 0.07344 0.06440 -0.02524 D23 -0.32861 0.00708 -0.01887 0.10428 0.08372 -0.24489 D24 2.86807 -0.00111 -0.02792 0.00784 -0.02087 2.84720 D25 -2.90833 0.00987 0.04377 0.09456 0.13720 -2.77113 D26 0.28835 0.00169 0.03473 -0.00188 0.03261 0.32096 D27 0.26196 -0.00622 0.01447 -0.07563 -0.06099 0.20097 D28 -2.92534 0.00077 0.02181 0.00494 0.02539 -2.89995 D29 1.35616 0.00811 0.00805 0.03519 0.04855 1.40471 D30 3.08827 -0.00546 -0.02007 -0.02464 -0.04662 3.04166 D31 0.03727 0.00859 0.02206 0.05407 0.07365 0.11092 D32 -2.30476 0.00776 -0.03997 -0.02207 -0.05179 -2.35654 D33 -0.57265 -0.00581 -0.06808 -0.08189 -0.14695 -0.71960 D34 2.65954 0.00824 -0.02596 -0.00319 -0.02669 2.63285 D35 -1.68693 0.00480 0.04908 0.09132 0.13715 -1.54977 D36 2.57929 0.00509 0.05222 0.08988 0.13730 2.71659 D37 0.57278 0.00079 0.05504 0.04631 0.09571 0.66849 D38 0.94582 0.00450 0.00245 0.03717 0.04183 0.98765 D39 -1.07114 0.00480 0.00559 0.03574 0.04198 -1.02917 D40 -3.07765 0.00050 0.00842 -0.00783 0.00039 -3.07727 D41 1.62634 -0.02414 -0.05647 -0.07682 -0.14018 1.48616 D42 -1.23005 -0.01607 -0.01513 -0.03219 -0.04918 -1.27923 D43 -0.07579 0.00139 0.00615 0.01054 0.01647 -0.05933 D44 -2.93219 0.00946 0.04749 0.05517 0.10747 -2.82472 D45 2.97661 -0.01265 -0.03466 -0.06846 -0.10740 2.86921 D46 0.12022 -0.00458 0.00668 -0.02382 -0.01640 0.10382 D47 -3.01086 -0.00300 0.00760 -0.00661 0.00094 -3.00992 D48 0.73635 -0.00125 0.07378 0.07541 0.14284 0.87919 D49 -0.20439 -0.00501 -0.03639 -0.04065 -0.07239 -0.27678 D50 -2.74036 -0.00325 0.02980 0.04137 0.06951 -2.67085 D51 -0.68941 -0.00193 -0.08132 -0.09979 -0.17474 -0.86415 D52 1.62413 -0.00672 -0.06411 -0.12848 -0.19012 1.43402 D53 -2.63656 -0.00884 -0.06266 -0.13408 -0.19318 -2.82974 D54 3.04476 0.00106 -0.01517 -0.01591 -0.02842 3.01635 D55 -0.92488 -0.00373 0.00204 -0.04460 -0.04379 -0.96868 D56 1.09761 -0.00585 0.00349 -0.05020 -0.04686 1.05075 D57 0.05008 -0.00099 0.01413 0.03512 0.04712 0.09721 D58 -2.20714 0.00068 -0.00272 0.04705 0.04551 -2.16163 D59 2.03689 0.00196 -0.00224 0.04462 0.04248 2.07936 D60 2.25241 -0.00212 0.01631 0.00033 0.01348 2.26589 D61 -0.00482 -0.00045 -0.00055 0.01226 0.01187 0.00705 D62 -2.04397 0.00083 -0.00006 0.00983 0.00884 -2.03514 D63 -1.99505 -0.00128 0.01677 0.00833 0.02313 -1.97192 D64 2.03091 0.00040 -0.00009 0.02026 0.02151 2.05243 D65 -0.00825 0.00168 0.00040 0.01783 0.01848 0.01024 Item Value Threshold Converged? Maximum Force 0.052614 0.000450 NO RMS Force 0.009891 0.000300 NO Maximum Displacement 0.415762 0.001800 NO RMS Displacement 0.087533 0.001200 NO Predicted change in Energy=-4.584954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843594 -0.782580 1.838954 2 6 0 -0.283664 -0.607720 1.998633 3 6 0 -0.095149 0.858570 2.014586 4 6 0 -1.453784 1.476226 2.133643 5 1 0 0.370881 -1.357835 2.432662 6 1 0 0.755410 1.336881 2.511494 7 8 0 -2.448279 0.503019 1.866688 8 8 0 -2.588313 -1.762213 1.779063 9 8 0 -1.840115 2.602728 2.449681 10 6 0 0.125010 -1.313527 0.172483 11 6 0 -1.090184 -0.727027 -0.326970 12 6 0 -1.103231 0.641143 -0.420913 13 6 0 0.080291 1.287921 0.069109 14 1 0 0.127195 -2.413721 0.350706 15 1 0 -2.018843 -1.332091 -0.426073 16 1 0 -2.087421 1.123934 -0.498522 17 1 0 0.023623 2.399297 0.117654 18 6 0 1.425364 -0.753930 -0.298187 19 1 0 1.730809 -1.287171 -1.231638 20 1 0 2.215331 -0.982563 0.475818 21 6 0 1.381163 0.774364 -0.437359 22 1 0 1.644912 1.193386 -1.434409 23 1 0 2.170848 1.151450 0.282482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577801 0.000000 3 C 2.404430 1.478445 0.000000 4 C 2.311060 2.393792 1.497185 0.000000 5 H 2.363749 1.086040 2.303133 3.383890 0.000000 6 H 3.420417 2.263664 1.095057 2.245601 2.723155 7 O 1.420977 2.436536 2.384431 1.416834 3.425021 8 O 1.232021 2.586982 3.624893 3.449692 3.057376 9 O 3.439957 3.596243 2.505255 1.232128 4.535950 10 C 2.633331 2.000000 2.856539 3.757852 2.273945 11 C 2.293891 2.464374 2.997849 3.322822 3.185624 12 C 2.771664 2.843511 2.644837 2.710352 3.783095 13 C 3.334765 2.729282 2.000000 2.578981 3.559614 14 H 2.959648 2.479135 3.677747 4.561803 2.347088 15 H 2.337310 3.068347 3.802158 3.841624 3.726098 16 H 3.026225 3.533829 3.217962 2.730183 4.560073 17 H 4.071082 3.560149 2.446691 2.664395 4.426724 18 C 3.905673 2.866624 3.203285 4.379142 2.989008 19 H 4.739146 3.867092 4.298406 5.394729 3.909154 20 H 4.286375 2.950330 3.331050 4.717672 2.715155 21 C 4.243198 3.258199 2.863323 3.890961 3.715368 22 H 5.175811 4.330031 3.877561 4.734228 4.804802 23 H 4.720045 3.473397 2.867177 4.082920 3.762933 6 7 8 9 10 6 H 0.000000 7 O 3.372643 0.000000 8 O 4.617502 2.271248 0.000000 9 O 2.888414 2.262415 4.479089 0.000000 10 C 3.590688 3.576588 3.185049 4.938056 0.000000 11 C 3.965201 2.858246 2.784129 4.399938 1.438795 12 C 3.540849 2.657320 3.580711 3.554030 2.383574 13 C 2.534448 3.200160 4.398717 3.329234 2.603885 14 H 4.373863 4.175960 3.136663 5.782799 1.114539 15 H 4.842436 2.967961 2.317742 4.876956 2.225919 16 H 4.145748 2.471835 3.710543 3.307551 3.359510 17 H 2.719322 3.572854 5.186584 2.992199 3.714612 18 C 3.565759 4.612126 4.630465 5.429667 1.491844 19 H 4.674194 5.501743 5.286284 6.436996 2.133270 20 H 3.413967 5.088293 5.037986 5.761691 2.137988 21 C 3.066549 4.477374 5.206101 4.696226 2.511795 22 H 4.047463 5.303589 6.081297 5.405351 3.343175 23 H 2.646950 4.926105 5.777440 4.784432 3.205256 11 12 13 14 15 11 C 0.000000 12 C 1.371454 0.000000 13 C 2.363665 1.434981 0.000000 14 H 2.187737 3.382535 3.712635 0.000000 15 H 1.112802 2.175321 3.393528 2.525627 0.000000 16 H 2.109495 1.098973 2.246792 4.259192 2.458049 17 H 3.348456 2.156608 1.113877 4.819770 4.288421 18 C 2.515857 2.890516 2.472506 2.204815 3.494737 19 H 3.014994 3.522421 3.323741 2.518829 3.835471 20 H 3.411188 3.801763 3.143073 2.534596 4.343248 21 C 2.893773 2.488017 1.487453 3.515305 3.999665 22 H 3.520677 2.980677 2.171991 4.301316 4.562661 23 H 3.812407 3.387443 2.105845 4.109941 4.921741 16 17 18 19 20 16 H 0.000000 17 H 2.542190 0.000000 18 C 3.988253 3.475722 0.000000 19 H 4.574906 4.280785 1.117575 0.000000 20 H 4.888798 4.045842 1.129338 1.800820 0.000000 21 C 3.486691 2.188917 1.535255 2.236752 2.148609 22 H 3.848509 2.547882 2.265225 2.490313 2.951118 23 H 4.329386 2.488949 2.126828 2.903974 2.143214 21 22 23 21 C 0.000000 22 H 1.113217 0.000000 23 H 1.133123 1.796130 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 -1.166156 1.225294 -0.239403 2 6 0 -0.116038 0.573391 -1.220082 3 6 0 -0.316333 -0.879394 -1.032733 4 6 0 -1.563177 -1.051341 -0.221946 5 1 0 0.289207 1.071992 -2.095670 6 1 0 -0.079998 -1.611107 -1.812407 7 8 0 -1.935997 0.188508 0.353551 8 8 0 -1.473256 2.388124 0.027786 9 8 0 -2.305786 -2.012697 -0.015874 10 6 0 1.465195 1.172512 -0.152021 11 6 0 0.710370 1.004261 1.061264 12 6 0 0.445825 -0.289837 1.430333 13 6 0 0.901319 -1.284181 0.501369 14 1 0 1.609223 2.212667 -0.525561 15 1 0 0.201797 1.868806 1.543184 16 1 0 -0.365892 -0.443173 2.155139 17 1 0 0.575516 -2.324876 0.728369 18 6 0 2.613117 0.253459 -0.403448 19 1 0 3.534131 0.693922 0.051192 20 1 0 2.796052 0.204414 -1.516792 21 6 0 2.315866 -1.181948 0.052903 22 1 0 3.026852 -1.632190 0.781624 23 1 0 2.393501 -1.805239 -0.890202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2995385 0.9167296 0.6765257 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 474.4190464662 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) = -0.216188668395E-01 A.U. after 15 cycles Convg = 0.3843D-08 -V/T = 0.9995 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 0.021030794 0.003037984 0.044209108 2 6 -0.030673373 0.002441167 -0.052159076 3 6 -0.005977781 -0.015686037 -0.043220623 4 6 -0.003156507 0.002587986 0.013530740 5 1 -0.005066754 0.002130692 0.015513939 6 1 -0.000508898 -0.000829239 -0.002686564 7 8 0.011730104 -0.009806215 0.009542481 8 8 0.015170689 0.024222238 0.003574491 9 8 0.004407534 -0.024455423 -0.011474239 10 6 -0.010903151 -0.002440148 0.024306781 11 6 -0.000715629 0.002520117 -0.032132811 12 6 -0.010422781 -0.020786334 0.007919275 13 6 -0.008868311 0.029101668 0.016882631 14 1 -0.000142238 0.006002755 0.000097751 15 1 0.008879977 0.001454689 -0.010260046 16 1 0.004193637 0.009989179 -0.008796301 17 1 0.001635547 -0.002274998 0.002277202 18 6 0.003534918 0.007957512 0.008114630 19 1 -0.001025101 0.003981685 -0.003876734 20 1 -0.001125492 -0.003036053 -0.002476909 21 6 0.011392604 -0.013688787 0.030490348 22 1 -0.004857991 -0.006087870 -0.004234386 23 1 0.001468204 0.003663432 -0.005141688 ------------------------------------------------------------------- Cartesian Forces: Max 0.052159076 RMS 0.015304800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044566377 RMS 0.008874296 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.41D-02 DEPred=-4.58D-02 R= 7.43D-01 SS= 1.41D+00 RLast= 8.02D-01 DXNew= 2.4000D+00 2.4067D+00 Trust test= 7.43D-01 RLast= 8.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00914 0.01541 0.01706 0.01886 0.01900 Eigenvalues --- 0.02157 0.02421 0.02704 0.03233 0.03331 Eigenvalues --- 0.03514 0.04476 0.04776 0.05593 0.06011 Eigenvalues --- 0.06094 0.06649 0.06916 0.08377 0.09251 Eigenvalues --- 0.09489 0.09769 0.11168 0.12068 0.12431 Eigenvalues --- 0.12632 0.13140 0.13469 0.14097 0.14878 Eigenvalues --- 0.15958 0.16885 0.19922 0.21425 0.22674 Eigenvalues --- 0.25032 0.29326 0.30345 0.30795 0.30852 Eigenvalues --- 0.30884 0.30898 0.32474 0.33553 0.33559 Eigenvalues --- 0.33727 0.34417 0.34734 0.34854 0.35553 Eigenvalues --- 0.36281 0.39392 0.42196 0.45272 0.47099 Eigenvalues --- 0.51243 0.55511 0.94301 1.069911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.59079713D-02 EMin= 9.13681784D-03 Quartic linear search produced a step of 0.08671. Iteration 1 RMS(Cart)= 0.06840851 RMS(Int)= 0.00369612 Iteration 2 RMS(Cart)= 0.00471810 RMS(Int)= 0.00118242 Iteration 3 RMS(Cart)= 0.00001303 RMS(Int)= 0.00118235 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118235 Iteration 1 RMS(Cart)= 0.00046476 RMS(Int)= 0.00015123 Iteration 2 RMS(Cart)= 0.00020303 RMS(Int)= 0.00016623 Iteration 3 RMS(Cart)= 0.00010871 RMS(Int)= 0.00018361 Iteration 4 RMS(Cart)= 0.00006485 RMS(Int)= 0.00019634 Iteration 5 RMS(Cart)= 0.00004168 RMS(Int)= 0.00020531 Iteration 6 RMS(Cart)= 0.00002844 RMS(Int)= 0.00021168 Iteration 7 RMS(Cart)= 0.00002039 RMS(Int)= 0.00021629 Iteration 8 RMS(Cart)= 0.00001518 RMS(Int)= 0.00021970 Iteration 9 RMS(Cart)= 0.00001159 RMS(Int)= 0.00022226 Iteration 10 RMS(Cart)= 0.00000900 RMS(Int)= 0.00022423 Iteration 11 RMS(Cart)= 0.00000705 RMS(Int)= 0.00022575 Iteration 12 RMS(Cart)= 0.00000556 RMS(Int)= 0.00022693 Iteration 13 RMS(Cart)= 0.00000440 RMS(Int)= 0.00022787 Iteration 14 RMS(Cart)= 0.00000349 RMS(Int)= 0.00022860 Iteration 15 RMS(Cart)= 0.00000277 RMS(Int)= 0.00022919 Iteration 16 RMS(Cart)= 0.00000220 RMS(Int)= 0.00022965 Iteration 17 RMS(Cart)= 0.00000175 RMS(Int)= 0.00023002 Iteration 18 RMS(Cart)= 0.00000139 RMS(Int)= 0.00023031 Iteration 19 RMS(Cart)= 0.00000111 RMS(Int)= 0.00023055 Iteration 20 RMS(Cart)= 0.00000088 RMS(Int)= 0.00023073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98161 -0.04457 0.00194 -0.09743 -0.09495 2.88666 R2 2.68526 -0.02175 0.00526 -0.06035 -0.05473 2.63053 R3 2.32818 -0.03276 0.00533 -0.01793 -0.01260 2.31558 R4 4.33483 0.00976 0.01934 0.17203 0.18969 4.52452 R5 2.79386 -0.02812 -0.00114 -0.10285 -0.10238 2.69147 R6 2.05232 0.00167 -0.00038 -0.00206 -0.00244 2.04988 R7 3.77945 -0.02867 0.00000 0.00000 0.00000 3.77945 R8 2.82927 -0.01325 0.00491 -0.04135 -0.03725 2.79201 R9 2.06936 -0.00198 0.00136 -0.00312 -0.00177 2.06759 R10 3.77945 -0.03494 0.00000 0.00000 0.00000 3.77945 R11 2.67743 -0.01946 0.00589 -0.03530 -0.03061 2.64682 R12 2.32838 -0.02668 0.00324 -0.01794 -0.01471 2.31367 R13 4.67109 0.01132 0.01325 0.15492 0.16843 4.83952 R14 4.37990 0.01663 0.01995 0.20067 0.22060 4.60050 R15 2.71893 0.00073 0.00765 -0.00253 0.00465 2.72358 R16 2.10617 -0.00591 -0.00131 -0.02407 -0.02538 2.08079 R17 2.81918 0.00314 0.00064 0.01803 0.01915 2.83833 R18 2.59167 0.00417 -0.00365 -0.00422 -0.00947 2.58220 R19 2.10289 -0.00361 -0.00189 -0.03486 -0.03676 2.06614 R20 2.71172 0.01230 0.00140 0.03208 0.03449 2.74621 R21 2.07676 0.00072 -0.00111 -0.00616 -0.00730 2.06946 R22 2.10492 -0.00225 -0.00081 -0.01325 -0.01406 2.09087 R23 2.81088 0.00495 0.00134 0.00068 0.00158 2.81246 R24 2.11191 0.00106 0.00027 0.00429 0.00456 2.11647 R25 2.13414 -0.00187 0.00018 -0.00390 -0.00371 2.13042 R26 2.90121 -0.00267 0.00127 -0.02192 -0.02043 2.88078 R27 2.10368 0.00035 -0.00063 -0.00233 -0.00296 2.10071 R28 2.14129 -0.00102 0.00031 -0.00228 -0.00197 2.13932 A1 1.89492 0.00654 -0.00340 0.01464 0.01044 1.90536 A2 2.33320 -0.00265 -0.00040 -0.00362 -0.00386 2.32935 A3 1.33682 -0.00630 0.00352 -0.00458 -0.00297 1.33385 A4 2.05230 -0.00322 0.00393 -0.00516 -0.00384 2.04846 A5 1.70751 -0.00564 -0.00195 -0.06814 -0.07052 1.63699 A6 1.74354 0.00338 -0.00368 -0.00569 -0.00788 1.73567 A7 1.81015 0.00445 0.00343 -0.00147 0.00112 1.81126 A8 2.16490 -0.00545 -0.00546 -0.03531 -0.04220 2.12270 A9 2.21912 0.00062 -0.00278 0.00360 -0.00223 2.21688 A10 1.86952 -0.00430 0.00216 0.01554 0.01846 1.88798 A11 2.13783 0.00201 -0.00305 -0.01300 -0.01651 2.12132 A12 2.08124 0.00130 -0.00167 -0.01896 -0.02152 2.05972 A13 1.91623 -0.00184 -0.00355 -0.02865 -0.03354 1.88269 A14 2.32144 0.00608 0.00186 0.03624 0.03755 2.35899 A15 2.04457 -0.00401 0.00171 -0.00447 -0.00327 2.04130 A16 1.90332 -0.00580 0.00335 -0.00998 -0.00542 1.89790 A17 1.91113 0.00200 0.00000 0.00000 0.00000 1.91113 A18 2.04829 -0.00155 0.00293 0.00739 0.00933 2.05762 A19 2.06435 -0.00024 -0.01064 -0.04284 -0.05401 2.01034 A20 2.00316 0.00290 0.00259 0.01640 0.01861 2.02177 A21 1.51052 -0.00739 -0.01123 -0.07482 -0.08368 1.42684 A22 1.65661 -0.00062 -0.00267 0.01731 0.01088 1.66749 A23 1.36620 0.00390 0.00381 0.01961 0.02285 1.38905 A24 2.02469 -0.00034 0.00177 0.00116 0.00100 2.02569 A25 2.11076 -0.00260 -0.00339 -0.04795 -0.05107 2.05969 A26 2.12750 0.00215 0.00018 0.03983 0.04013 2.16763 A27 2.00249 0.00593 -0.00007 0.04324 0.04108 2.04356 A28 2.03937 0.00723 0.00420 0.08755 0.09277 2.13214 A29 2.17090 -0.01180 -0.00645 -0.10682 -0.11444 2.05646 A30 1.91114 -0.01518 0.00000 0.00000 0.00000 1.91114 A31 2.00714 0.00388 -0.00013 0.01392 0.01265 2.01979 A32 2.03691 -0.00529 -0.01056 -0.03470 -0.04592 1.99099 A33 1.98648 0.00497 0.00183 0.01989 0.02162 2.00810 A34 1.89945 -0.00102 -0.00074 -0.02242 -0.02325 1.87620 A35 1.89393 0.00016 0.00033 0.01314 0.01158 1.90551 A36 1.95725 0.00321 -0.00005 0.03324 0.03242 1.98967 A37 1.85946 0.00079 0.00017 0.00286 0.00388 1.86334 A38 1.99011 -0.00515 -0.00224 -0.05918 -0.06064 1.92947 A39 1.85855 0.00219 0.00281 0.03562 0.03694 1.89549 A40 1.91560 0.00550 0.00073 0.01369 0.01228 1.92787 A41 1.96298 -0.00053 0.00080 -0.01023 -0.01002 1.95296 A42 1.85281 -0.00083 -0.00136 0.01382 0.01170 1.86451 A43 2.03652 -0.00978 -0.00193 -0.05872 -0.05928 1.97724 A44 1.82722 0.00591 0.00167 0.04827 0.04900 1.87623 A45 1.85313 0.00075 0.00010 0.00433 0.00530 1.85843 D1 -0.06856 -0.00006 0.00272 -0.00787 -0.00514 -0.07370 D2 2.65759 -0.00027 -0.01091 -0.07774 -0.08679 2.57080 D3 -3.12566 -0.01024 0.00087 -0.09739 -0.09777 3.05975 D4 -0.39951 -0.01046 -0.01276 -0.16727 -0.17942 -0.57894 D5 1.57001 -0.00957 0.00260 -0.08588 -0.08482 1.48519 D6 -1.98703 -0.00978 -0.01103 -0.15575 -0.16647 -2.15350 D7 -0.08026 -0.00273 0.00103 -0.01721 -0.01659 -0.09685 D8 2.99242 0.00551 0.00234 0.05570 0.05897 3.05139 D9 -1.44902 0.00524 -0.00182 0.00804 0.00935 -1.43966 D10 0.52760 -0.00457 -0.00012 0.03343 0.03441 0.56201 D11 -1.49401 -0.00376 -0.00047 0.03767 0.03854 -1.45547 D12 2.66709 -0.00597 -0.00113 0.00080 -0.00009 2.66700 D13 2.40068 0.00290 -0.00295 0.06229 0.06053 2.46121 D14 0.37907 0.00371 -0.00330 0.06653 0.06466 0.44372 D15 -1.74302 0.00150 -0.00397 0.02965 0.02603 -1.71699 D16 -1.78980 -0.00118 -0.00043 0.03630 0.03708 -1.75272 D17 2.47178 -0.00037 -0.00079 0.04054 0.04120 2.51298 D18 0.34969 -0.00258 -0.00145 0.00367 0.00257 0.35227 D19 0.18169 0.00194 -0.00497 0.02927 0.02490 0.20660 D20 2.68338 0.00069 -0.00914 0.00008 -0.00887 2.67451 D21 -2.52693 0.00408 0.00975 0.11477 0.12546 -2.40147 D22 -0.02524 0.00284 0.00558 0.08558 0.09169 0.06645 D23 -0.24489 -0.00327 0.00726 -0.03885 -0.03221 -0.27711 D24 2.84720 0.00259 -0.00181 0.04210 0.04069 2.88788 D25 -2.77113 -0.00248 0.01190 -0.01278 -0.00126 -2.77239 D26 0.32096 0.00338 0.00283 0.06816 0.07164 0.39260 D27 0.20097 0.00342 -0.00529 0.03070 0.02546 0.22643 D28 -2.89995 -0.00171 0.00220 -0.03727 -0.03372 -2.93367 D29 1.40471 0.00333 0.00421 0.00335 0.01034 1.41506 D30 3.04166 -0.00094 -0.00404 -0.01370 -0.01809 3.02356 D31 0.11092 0.00281 0.00639 0.01676 0.02129 0.13221 D32 -2.35654 0.00618 -0.00449 -0.02213 -0.02372 -2.38026 D33 -0.71960 0.00191 -0.01274 -0.03919 -0.05216 -0.77175 D34 2.63285 0.00566 -0.00231 -0.00872 -0.01277 2.62008 D35 -1.54977 0.00295 0.01189 0.06091 0.07323 -1.47655 D36 2.71659 0.00248 0.01191 0.06244 0.07498 2.79157 D37 0.66849 -0.00220 0.00830 -0.00917 0.00007 0.66856 D38 0.98765 0.00423 0.00363 0.03367 0.03739 1.02504 D39 -1.02917 0.00376 0.00364 0.03520 0.03915 -0.99002 D40 -3.07727 -0.00092 0.00003 -0.03641 -0.03577 -3.11303 D41 1.48616 -0.00522 -0.01216 0.00363 -0.00655 1.47961 D42 -1.27923 -0.00590 -0.00426 -0.03222 -0.03744 -1.31667 D43 -0.05933 0.00335 0.00143 0.07857 0.08139 0.02206 D44 -2.82472 0.00266 0.00932 0.04272 0.05050 -2.77422 D45 2.86921 -0.00107 -0.00931 0.03620 0.02694 2.89616 D46 0.10382 -0.00175 -0.00142 0.00035 -0.00394 0.09988 D47 -3.00992 -0.00516 0.00008 -0.06417 -0.06194 -3.07186 D48 0.87919 -0.01175 0.01239 -0.07191 -0.05722 0.82197 D49 -0.27678 0.00067 -0.00628 0.02592 0.01654 -0.26024 D50 -2.67085 -0.00592 0.00603 0.01819 0.02126 -2.64959 D51 -0.86415 0.01004 -0.01515 0.02534 0.00807 -0.85607 D52 1.43402 0.00094 -0.01649 -0.05215 -0.06988 1.36413 D53 -2.82974 0.00107 -0.01675 -0.04401 -0.06182 -2.89156 D54 3.01635 0.00391 -0.00246 0.01982 0.01625 3.03259 D55 -0.96868 -0.00519 -0.00380 -0.05767 -0.06171 -1.03039 D56 1.05075 -0.00506 -0.00406 -0.04952 -0.05364 0.99711 D57 0.09721 0.00061 0.00409 0.02670 0.03108 0.12829 D58 -2.16163 0.00476 0.00395 0.07985 0.08321 -2.07842 D59 2.07936 0.00508 0.00368 0.07310 0.07713 2.15649 D60 2.26589 -0.00225 0.00117 -0.02362 -0.02182 2.24408 D61 0.00705 0.00190 0.00103 0.02954 0.03031 0.03736 D62 -2.03514 0.00222 0.00077 0.02278 0.02423 -2.01091 D63 -1.97192 -0.00274 0.00201 -0.03008 -0.02833 -2.00025 D64 2.05243 0.00140 0.00187 0.02308 0.02380 2.07622 D65 0.01024 0.00173 0.00160 0.01633 0.01772 0.02795 Item Value Threshold Converged? Maximum Force 0.039753 0.000450 NO RMS Force 0.007689 0.000300 NO Maximum Displacement 0.274754 0.001800 NO RMS Displacement 0.069724 0.001200 NO Predicted change in Energy=-2.478725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813236 -0.827692 1.918786 2 6 0 -0.303861 -0.627116 2.041177 3 6 0 -0.143302 0.786648 1.977730 4 6 0 -1.476476 1.408462 2.115262 5 1 0 0.321872 -1.332030 2.578056 6 1 0 0.708345 1.287643 2.447626 7 8 0 -2.438895 0.415519 1.892560 8 8 0 -2.527808 -1.819755 1.837005 9 8 0 -1.887809 2.538229 2.346452 10 6 0 0.096249 -1.303688 0.202111 11 6 0 -1.079175 -0.683575 -0.355620 12 6 0 -1.071289 0.681937 -0.405428 13 6 0 0.122321 1.354884 0.078638 14 1 0 0.077325 -2.392955 0.362039 15 1 0 -1.975735 -1.297693 -0.475860 16 1 0 -1.993382 1.267863 -0.480953 17 1 0 0.078242 2.460360 0.092317 18 6 0 1.403835 -0.733738 -0.268328 19 1 0 1.661760 -1.236282 -1.235436 20 1 0 2.213344 -1.008251 0.466728 21 6 0 1.394591 0.781174 -0.438273 22 1 0 1.603568 1.107828 -1.480094 23 1 0 2.227775 1.200768 0.203091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527555 0.000000 3 C 2.323413 1.424266 0.000000 4 C 2.269889 2.350339 1.477471 0.000000 5 H 2.290781 1.084751 2.250683 3.310367 0.000000 6 H 3.333570 2.203648 1.094121 2.213257 2.651238 7 O 1.392017 2.380661 2.326958 1.400636 3.338512 8 O 1.225354 2.531801 3.535394 3.406481 2.984579 9 O 3.393801 3.552675 2.499459 1.224344 4.462649 10 C 2.611451 2.000000 2.753128 3.672787 2.386802 11 C 2.394271 2.519709 2.912376 3.261858 3.315098 12 C 2.869048 2.878965 2.559603 2.654410 3.859811 13 C 3.449082 2.821616 2.000000 2.589761 3.675108 14 H 2.906497 2.466372 3.573375 4.465294 2.469027 15 H 2.445738 3.095208 3.704375 3.779742 3.821855 16 H 3.191011 3.578627 3.114400 2.650904 4.634370 17 H 4.210102 3.671044 2.530845 2.759700 4.540977 18 C 3.891251 2.874266 3.122497 4.308911 3.103304 19 H 4.710802 3.869230 4.204157 5.298148 4.043165 20 H 4.284205 2.993404 3.325443 4.708814 2.853104 21 C 4.293521 3.318989 2.863951 3.893206 3.835961 22 H 5.193570 4.364363 3.887321 4.743800 4.905531 23 H 4.836117 3.623382 2.990459 4.173848 3.960807 6 7 8 9 10 6 H 0.000000 7 O 3.312675 0.000000 8 O 4.527855 2.237732 0.000000 9 O 2.883438 2.239556 4.434091 0.000000 10 C 3.483102 3.498606 3.134467 4.826491 0.000000 11 C 3.865115 2.848009 2.863049 4.281951 1.441258 12 C 3.416708 2.687392 3.661751 3.418387 2.382217 13 C 2.441322 3.276057 4.493704 3.253292 2.661566 14 H 4.277226 4.069567 3.048081 5.667117 1.101107 15 H 4.736562 2.959565 2.434477 4.763137 2.180091 16 H 3.984508 2.560964 3.897683 3.101483 3.383196 17 H 2.705508 3.709208 5.306111 2.992080 3.765692 18 C 3.456312 4.555963 4.590172 5.327078 1.501978 19 H 4.565539 5.415549 5.228080 6.298912 2.126478 20 H 3.385278 5.069856 5.001472 5.738496 2.153925 21 C 3.009295 4.501343 5.227517 4.649310 2.538195 22 H 4.032462 5.309952 6.053277 5.373845 3.304124 23 H 2.711854 5.024811 5.865902 4.829164 3.288724 11 12 13 14 15 11 C 0.000000 12 C 1.366443 0.000000 13 C 2.405720 1.453232 0.000000 14 H 2.185064 3.370947 3.758808 0.000000 15 H 1.093352 2.177595 3.427167 2.473202 0.000000 16 H 2.158610 1.095112 2.190187 4.289529 2.565623 17 H 3.380028 2.175306 1.106439 4.860804 4.320255 18 C 2.485051 2.854675 2.474875 2.215850 3.432580 19 H 2.931261 3.440644 3.287978 2.529873 3.716463 20 H 3.409157 3.795550 3.179213 2.547732 4.303560 21 C 2.876080 2.468094 1.488291 3.528567 3.960075 22 H 3.416237 2.913957 2.164434 4.240089 4.427914 23 H 3.846924 3.394599 2.114752 4.191008 4.936879 16 17 18 19 20 16 H 0.000000 17 H 2.458112 0.000000 18 C 3.948760 3.476999 0.000000 19 H 4.494447 4.235046 1.119988 0.000000 20 H 4.875996 4.090245 1.127372 1.803775 0.000000 21 C 3.423017 2.198628 1.524443 2.185629 2.165970 22 H 3.736568 2.574575 2.213512 2.357561 2.939343 23 H 4.276750 2.493860 2.154861 2.885991 2.224742 21 22 23 21 C 0.000000 22 H 1.111650 0.000000 23 H 1.132079 1.797605 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 -1.277724 1.163914 -0.235941 2 6 0 -0.212470 0.642859 -1.198831 3 6 0 -0.264053 -0.770338 -1.029280 4 6 0 -1.476921 -1.097164 -0.251426 5 1 0 0.051182 1.183112 -2.101770 6 1 0 0.032483 -1.454123 -1.830283 7 8 0 -1.935994 0.083882 0.345369 8 8 0 -1.631019 2.287382 0.102430 9 8 0 -2.109389 -2.119183 -0.018020 10 6 0 1.327338 1.268916 -0.086606 11 6 0 0.662993 0.929250 1.146478 12 6 0 0.491974 -0.404649 1.388625 13 6 0 1.018921 -1.329662 0.399403 14 1 0 1.380330 2.332350 -0.367206 15 1 0 0.134630 1.723467 1.680773 16 1 0 -0.266071 -0.778206 2.085110 17 1 0 0.808247 -2.400271 0.582758 18 6 0 2.543067 0.446457 -0.405201 19 1 0 3.411979 0.908874 0.129155 20 1 0 2.762413 0.521737 -1.508463 21 6 0 2.409636 -1.026390 -0.035278 22 1 0 3.160258 -1.361293 0.713169 23 1 0 2.599191 -1.631459 -0.973128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3093736 0.9299401 0.6845932 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 476.0903894786 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) = -0.388547108893E-01 A.U. after 14 cycles Convg = 0.4130D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012347010 -0.019030135 0.023292307 2 6 -0.013760238 -0.042308061 -0.055579975 3 6 0.035567317 0.047404868 -0.027300203 4 6 -0.005678908 0.013217020 0.004163663 5 1 0.000734134 -0.000478701 0.008253312 6 1 0.003379662 0.001632416 0.001713406 7 8 -0.020707984 0.002337722 0.009176630 8 8 0.002669017 0.006828074 0.003379844 9 8 0.001290418 -0.007383518 -0.003101614 10 6 -0.000966632 0.012430789 0.020391802 11 6 0.003310557 0.008449754 -0.012414285 12 6 0.000364417 -0.002155982 0.004265885 13 6 -0.021845024 -0.008255078 0.009842952 14 1 0.000824523 -0.001307599 0.001375259 15 1 -0.004585240 -0.000860320 -0.009863869 16 1 -0.002913551 0.001733753 -0.010167726 17 1 0.000913519 -0.001040323 0.007291884 18 6 0.003405828 -0.004029028 0.008435093 19 1 0.000167568 0.000285055 -0.002431564 20 1 -0.002032859 -0.000498354 -0.001576398 21 6 0.010557421 -0.005406671 0.030277715 22 1 -0.003634152 -0.001402052 -0.005095112 23 1 0.000593198 -0.000163630 -0.004329006 ------------------------------------------------------------------- Cartesian Forces: Max 0.055579975 RMS 0.014415479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038350032 RMS 0.007172849 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.72D-02 DEPred=-2.48D-02 R= 6.95D-01 SS= 1.41D+00 RLast= 6.45D-01 DXNew= 4.0363D+00 1.9359D+00 Trust test= 6.95D-01 RLast= 6.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00913 0.01521 0.01696 0.01867 0.01954 Eigenvalues --- 0.02341 0.02638 0.02764 0.03064 0.03491 Eigenvalues --- 0.03693 0.04499 0.04937 0.05614 0.05925 Eigenvalues --- 0.06102 0.06555 0.07003 0.08533 0.09288 Eigenvalues --- 0.09772 0.09905 0.11085 0.11996 0.12224 Eigenvalues --- 0.12367 0.13018 0.13536 0.13722 0.15341 Eigenvalues --- 0.16392 0.17074 0.19084 0.21532 0.23926 Eigenvalues --- 0.25021 0.29222 0.30183 0.30778 0.30849 Eigenvalues --- 0.30886 0.30897 0.32753 0.33561 0.33571 Eigenvalues --- 0.33759 0.34490 0.34733 0.34814 0.35628 Eigenvalues --- 0.36457 0.40430 0.41677 0.45033 0.46838 Eigenvalues --- 0.53497 0.64916 0.94278 1.023741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57426270D-02 EMin= 9.13281815D-03 Quartic linear search produced a step of -0.04107. Iteration 1 RMS(Cart)= 0.04164645 RMS(Int)= 0.00126676 Iteration 2 RMS(Cart)= 0.00142324 RMS(Int)= 0.00061150 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00061150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061150 Iteration 1 RMS(Cart)= 0.00019172 RMS(Int)= 0.00005874 Iteration 2 RMS(Cart)= 0.00007739 RMS(Int)= 0.00006454 Iteration 3 RMS(Cart)= 0.00003860 RMS(Int)= 0.00007039 Iteration 4 RMS(Cart)= 0.00002187 RMS(Int)= 0.00007428 Iteration 5 RMS(Cart)= 0.00001350 RMS(Int)= 0.00007686 Iteration 6 RMS(Cart)= 0.00000893 RMS(Int)= 0.00007860 Iteration 7 RMS(Cart)= 0.00000626 RMS(Int)= 0.00007982 Iteration 8 RMS(Cart)= 0.00000458 RMS(Int)= 0.00008069 Iteration 9 RMS(Cart)= 0.00000346 RMS(Int)= 0.00008133 Iteration 10 RMS(Cart)= 0.00000267 RMS(Int)= 0.00008181 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00008218 Iteration 12 RMS(Cart)= 0.00000163 RMS(Int)= 0.00008246 Iteration 13 RMS(Cart)= 0.00000129 RMS(Int)= 0.00008268 Iteration 14 RMS(Cart)= 0.00000102 RMS(Int)= 0.00008286 Iteration 15 RMS(Cart)= 0.00000080 RMS(Int)= 0.00008299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88666 -0.00646 0.00390 -0.04791 -0.04382 2.84284 R2 2.63053 0.01633 0.00225 0.00108 0.00314 2.63367 R3 2.31558 -0.00927 0.00052 -0.02173 -0.02136 2.29422 R4 4.52452 0.00443 -0.00779 0.11601 0.10773 4.63225 R5 2.69147 0.03835 0.00420 0.04352 0.04848 2.73995 R6 2.04988 0.00482 0.00010 0.01211 0.01221 2.06209 R7 3.77945 -0.02731 0.00000 0.00000 0.00000 3.77945 R8 2.79201 0.01345 0.00153 0.01217 0.01340 2.80542 R9 2.06759 0.00411 0.00007 0.00671 0.00679 2.07438 R10 3.77945 -0.03817 0.00000 0.00000 0.00000 3.77945 R11 2.64682 0.01412 0.00126 0.00396 0.00470 2.65152 R12 2.31367 -0.00783 0.00060 -0.01813 -0.01752 2.29615 R13 4.83952 0.01231 -0.00692 0.14432 0.13666 4.97618 R14 4.60050 0.00809 -0.00906 0.11588 0.10750 4.70800 R15 2.72358 0.00710 -0.00019 0.01875 0.01866 2.74224 R16 2.08079 0.00148 0.00104 -0.00495 -0.00391 2.07688 R17 2.83833 -0.00608 -0.00079 -0.01091 -0.01203 2.82630 R18 2.58220 -0.01099 0.00039 -0.02701 -0.02653 2.55567 R19 2.06614 0.00696 0.00151 0.00577 0.00740 2.07353 R20 2.74621 -0.00501 -0.00142 0.00503 0.00413 2.75034 R21 2.06946 0.00291 0.00030 0.00670 0.00708 2.07654 R22 2.09087 -0.00099 0.00058 -0.00645 -0.00587 2.08499 R23 2.81246 0.00567 -0.00006 0.02182 0.02187 2.83433 R24 2.11647 0.00201 -0.00019 0.00702 0.00683 2.12330 R25 2.13042 -0.00237 0.00015 -0.00894 -0.00879 2.12163 R26 2.88078 -0.00124 0.00084 -0.01370 -0.01319 2.86759 R27 2.10071 0.00368 0.00012 0.00988 0.01000 2.11072 R28 2.13932 -0.00208 0.00008 -0.00705 -0.00697 2.13235 A1 1.90536 0.00083 -0.00043 0.01386 0.01340 1.91876 A2 2.32935 -0.00003 0.00016 0.00652 0.00634 2.33569 A3 1.33385 -0.00458 0.00012 -0.01801 -0.01878 1.31507 A4 2.04846 -0.00083 0.00016 -0.02069 -0.02083 2.02762 A5 1.63699 0.00620 0.00290 0.00984 0.01319 1.65018 A6 1.73567 -0.00323 0.00032 -0.02241 -0.02177 1.71389 A7 1.81126 0.00751 -0.00005 0.01963 0.01742 1.82868 A8 2.12270 -0.00469 0.00173 -0.04605 -0.04684 2.07586 A9 2.21688 -0.00587 0.00009 -0.03962 -0.04236 2.17452 A10 1.88798 -0.01273 -0.00076 -0.02605 -0.02703 1.86095 A11 2.12132 0.00654 0.00068 0.02473 0.02505 2.14637 A12 2.05972 0.00607 0.00088 0.01803 0.01888 2.07859 A13 1.88269 0.00471 0.00138 0.01879 0.01954 1.90223 A14 2.35899 -0.00075 -0.00154 0.00575 0.00458 2.36357 A15 2.04130 -0.00394 0.00013 -0.02464 -0.02417 2.01713 A16 1.89790 0.00034 0.00022 -0.00843 -0.00842 1.88948 A17 1.91113 -0.01003 0.00000 0.00000 0.00000 1.91113 A18 2.05762 -0.00275 -0.00038 -0.01132 -0.01175 2.04587 A19 2.01034 0.00826 0.00222 0.01308 0.01504 2.02538 A20 2.02177 -0.00322 -0.00076 -0.01250 -0.01317 2.00860 A21 1.42684 -0.00763 0.00344 -0.03116 -0.02735 1.39949 A22 1.66749 -0.00304 -0.00045 -0.01669 -0.01760 1.64990 A23 1.38905 0.00733 -0.00094 0.02829 0.02724 1.41629 A24 2.02569 0.00155 -0.00004 -0.00402 -0.00438 2.02131 A25 2.05969 0.00034 0.00210 -0.00243 -0.00049 2.05921 A26 2.16763 -0.00261 -0.00165 0.00196 0.00063 2.16826 A27 2.04356 -0.00513 -0.00169 -0.01699 -0.01888 2.02469 A28 2.13214 -0.00102 -0.00381 0.02134 0.01767 2.14982 A29 2.05646 0.00530 0.00470 -0.00342 0.00133 2.05779 A30 1.91114 -0.01316 0.00000 0.00000 0.00000 1.91114 A31 2.01979 -0.00307 -0.00052 0.02339 0.02152 2.04132 A32 1.99099 0.00875 0.00189 0.01586 0.01781 2.00880 A33 2.00810 0.00086 -0.00089 0.01642 0.01352 2.02162 A34 1.87620 0.00372 0.00095 0.01168 0.01211 1.88831 A35 1.90551 0.00099 -0.00048 0.00317 0.00314 1.90865 A36 1.98967 -0.00765 -0.00133 -0.02948 -0.03085 1.95882 A37 1.86334 -0.00082 -0.00016 0.00797 0.00772 1.87106 A38 1.92947 0.00084 0.00249 -0.00805 -0.00542 1.92405 A39 1.89549 0.00327 -0.00152 0.01692 0.01526 1.91075 A40 1.92787 0.00126 -0.00050 0.01063 0.00914 1.93701 A41 1.95296 -0.00326 0.00041 -0.03831 -0.03859 1.91437 A42 1.86451 0.00335 -0.00048 0.04468 0.04293 1.90744 A43 1.97724 -0.00143 0.00243 -0.04989 -0.04839 1.92885 A44 1.87623 -0.00003 -0.00201 0.03344 0.03056 1.90679 A45 1.85843 0.00053 -0.00022 0.00872 0.00955 1.86798 D1 -0.07370 0.00450 0.00021 0.06007 0.06044 -0.01326 D2 2.57080 -0.00203 0.00356 -0.06186 -0.05755 2.51325 D3 3.05975 0.00059 0.00402 0.01111 0.01429 3.07404 D4 -0.57894 -0.00594 0.00737 -0.11082 -0.10369 -0.68263 D5 1.48519 0.00944 0.00348 0.06104 0.06471 1.54989 D6 -2.15350 0.00291 0.00684 -0.06088 -0.05328 -2.20678 D7 -0.09685 -0.00307 0.00068 -0.02199 -0.02117 -0.11802 D8 3.05139 0.00012 -0.00242 0.01792 0.01581 3.06720 D9 -1.43966 -0.00033 -0.00038 -0.00611 -0.00569 -1.44536 D10 0.56201 -0.00028 -0.00141 0.01569 0.01533 0.57734 D11 -1.45547 -0.00190 -0.00158 0.01904 0.01800 -1.43747 D12 2.66700 0.00033 0.00000 0.01462 0.01501 2.68202 D13 2.46121 -0.00081 -0.00249 0.02788 0.02615 2.48736 D14 0.44372 -0.00243 -0.00266 0.03123 0.02883 0.47255 D15 -1.71699 -0.00020 -0.00107 0.02681 0.02584 -1.69115 D16 -1.75272 -0.00080 -0.00152 0.00513 0.00403 -1.74869 D17 2.51298 -0.00242 -0.00169 0.00848 0.00670 2.51968 D18 0.35227 -0.00019 -0.00011 0.00406 0.00372 0.35599 D19 0.20660 -0.00480 -0.00102 -0.07556 -0.07566 0.13094 D20 2.67451 -0.00348 0.00036 -0.04835 -0.04769 2.62682 D21 -2.40147 0.00140 -0.00515 0.05629 0.05119 -2.35028 D22 0.06645 0.00272 -0.00377 0.08350 0.07916 0.14561 D23 -0.27711 0.00395 0.00132 0.06716 0.06731 -0.20980 D24 2.88788 0.00314 -0.00167 0.07309 0.07055 2.95844 D25 -2.77239 0.00210 0.00005 0.03723 0.03691 -2.73548 D26 0.39260 0.00130 -0.00294 0.04316 0.04016 0.43276 D27 0.22643 0.00180 -0.00105 -0.02206 -0.02402 0.20242 D28 -2.93367 0.00246 0.00138 -0.02641 -0.02624 -2.95991 D29 1.41506 0.00373 -0.00042 0.01123 0.01095 1.42600 D30 3.02356 -0.00356 0.00074 -0.02204 -0.02136 3.00220 D31 0.13221 -0.00021 -0.00087 -0.00410 -0.00487 0.12733 D32 -2.38026 0.00602 0.00097 -0.00907 -0.00822 -2.38848 D33 -0.77175 -0.00127 0.00214 -0.04234 -0.04053 -0.81229 D34 2.62008 0.00208 0.00052 -0.02440 -0.02404 2.59603 D35 -1.47655 -0.00003 -0.00301 0.07686 0.07427 -1.40228 D36 2.79157 -0.00157 -0.00308 0.05960 0.05687 2.84844 D37 0.66856 -0.00129 0.00000 0.05557 0.05588 0.72444 D38 1.02504 0.00228 -0.00154 0.05717 0.05575 1.08079 D39 -0.99002 0.00074 -0.00161 0.03991 0.03835 -0.95167 D40 -3.11303 0.00101 0.00147 0.03588 0.03736 -3.07567 D41 1.47961 -0.00890 0.00027 -0.03513 -0.03512 1.44449 D42 -1.31667 -0.00714 0.00154 -0.03710 -0.03533 -1.35199 D43 0.02206 0.00100 -0.00334 0.00779 0.00384 0.02590 D44 -2.77422 0.00276 -0.00207 0.00582 0.00363 -2.77058 D45 2.89616 -0.00206 -0.00111 -0.01217 -0.01405 2.88211 D46 0.09988 -0.00029 0.00016 -0.01414 -0.01426 0.08562 D47 -3.07186 0.00208 0.00254 0.05981 0.06306 -3.00880 D48 0.82197 -0.00607 0.00235 -0.01274 -0.00983 0.81214 D49 -0.26024 -0.00078 -0.00068 0.06690 0.06688 -0.19336 D50 -2.64959 -0.00893 -0.00087 -0.00565 -0.00602 -2.65561 D51 -0.85607 0.00350 -0.00033 0.02354 0.02351 -0.83256 D52 1.36413 0.00008 0.00287 -0.06391 -0.06039 1.30374 D53 -2.89156 0.00097 0.00254 -0.04724 -0.04505 -2.93661 D54 3.03259 -0.00282 -0.00067 -0.05159 -0.05205 2.98054 D55 -1.03039 -0.00624 0.00253 -0.13904 -0.13596 -1.16634 D56 0.99711 -0.00535 0.00220 -0.12237 -0.12061 0.87649 D57 0.12829 -0.00412 -0.00128 -0.05099 -0.05173 0.07656 D58 -2.07842 0.00033 -0.00342 0.03072 0.02711 -2.05132 D59 2.15649 0.00053 -0.00317 0.02713 0.02450 2.18100 D60 2.24408 -0.00406 0.00090 -0.06267 -0.06132 2.18276 D61 0.03736 0.00039 -0.00124 0.01905 0.01752 0.05488 D62 -2.01091 0.00059 -0.00100 0.01545 0.01492 -1.99599 D63 -2.00025 -0.00264 0.00116 -0.04761 -0.04599 -2.04624 D64 2.07622 0.00182 -0.00098 0.03410 0.03285 2.10907 D65 0.02795 0.00201 -0.00073 0.03051 0.03025 0.05820 Item Value Threshold Converged? Maximum Force 0.039581 0.000450 NO RMS Force 0.005633 0.000300 NO Maximum Displacement 0.172107 0.001800 NO RMS Displacement 0.041875 0.001200 NO Predicted change in Energy=-9.640238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782053 -0.816383 1.945368 2 6 0 -0.295989 -0.590527 2.006382 3 6 0 -0.140858 0.851067 2.009134 4 6 0 -1.504124 1.424709 2.137059 5 1 0 0.319679 -1.280959 2.585175 6 1 0 0.700514 1.360554 2.496461 7 8 0 -2.448584 0.407501 1.932013 8 8 0 -2.479063 -1.806725 1.859836 9 8 0 -1.961580 2.530737 2.346430 10 6 0 0.101332 -1.296977 0.177977 11 6 0 -1.078804 -0.680332 -0.398925 12 6 0 -1.080017 0.671653 -0.432569 13 6 0 0.114685 1.323893 0.082704 14 1 0 0.072055 -2.383457 0.341044 15 1 0 -1.974017 -1.301776 -0.526972 16 1 0 -1.997839 1.270271 -0.514744 17 1 0 0.081045 2.422105 0.183392 18 6 0 1.417193 -0.761154 -0.289203 19 1 0 1.652100 -1.226673 -1.284490 20 1 0 2.223186 -1.079291 0.424707 21 6 0 1.412441 0.751849 -0.405336 22 1 0 1.586800 1.063756 -1.463578 23 1 0 2.260159 1.174698 0.207718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504368 0.000000 3 C 2.340507 1.449919 0.000000 4 C 2.266380 2.353262 1.484562 0.000000 5 H 2.245543 1.091213 2.255982 3.293586 0.000000 6 H 3.347521 2.244975 1.097712 2.234662 2.670300 7 O 1.393676 2.373870 2.351233 1.403125 3.307688 8 O 1.214050 2.503283 3.543071 3.386669 2.938623 9 O 3.375839 3.554168 2.500017 1.215072 4.448614 10 C 2.627124 2.000000 2.832999 3.717938 2.417134 11 C 2.451281 2.531080 3.003943 3.323147 3.349831 12 C 2.891658 2.855920 2.622236 2.711078 3.857282 13 C 3.412904 2.744849 2.000000 2.617457 3.617961 14 H 2.909862 2.474552 3.645545 4.495791 2.512557 15 H 2.526840 3.120823 3.798294 3.840778 3.866127 16 H 3.233085 3.565801 3.161339 2.701789 4.635641 17 H 4.130798 3.541384 2.418829 2.706358 4.420203 18 C 3.902760 2.869463 3.210784 4.381648 3.120382 19 H 4.732201 3.876799 4.287150 5.357104 4.092994 20 H 4.292257 3.014436 3.438807 4.805726 2.886456 21 C 4.264968 3.246088 2.872672 3.927195 3.777512 22 H 5.148302 4.280441 3.884555 4.759064 4.847236 23 H 4.829421 3.589583 3.019059 4.237297 3.930397 6 7 8 9 10 6 H 0.000000 7 O 3.338222 0.000000 8 O 4.532843 2.215612 0.000000 9 O 2.911800 2.217441 4.395241 0.000000 10 C 3.577270 3.533265 3.122007 4.858928 0.000000 11 C 3.964146 2.914267 2.886432 4.315928 1.451133 12 C 3.496297 2.744813 3.654423 3.457771 2.375680 13 C 2.484102 3.290907 4.436947 3.300274 2.622635 14 H 4.365593 4.083412 3.024492 5.683885 1.099039 15 H 4.835521 3.032070 2.491364 4.790068 2.191814 16 H 4.044331 2.633280 3.916390 3.126725 3.387793 17 H 2.619335 3.676320 5.219926 2.977054 3.719141 18 C 3.574241 4.609099 4.570821 5.403630 1.495612 19 H 4.679193 5.461870 5.223959 6.352982 2.132752 20 H 3.544508 5.129128 4.969899 5.851289 2.147213 21 C 3.049227 4.526509 5.178910 4.703262 2.501389 22 H 4.068845 5.314606 5.984646 5.409177 3.236415 23 H 2.775856 5.072873 5.837688 4.923008 3.281859 11 12 13 14 15 11 C 0.000000 12 C 1.352404 0.000000 13 C 2.381870 1.455416 0.000000 14 H 2.184643 3.355509 3.716585 0.000000 15 H 1.097267 2.168541 3.410062 2.471821 0.000000 16 H 2.159373 1.098860 2.196036 4.285623 2.572186 17 H 3.362954 2.188962 1.103331 4.808156 4.312214 18 C 2.499715 2.882629 2.486416 2.199653 3.442254 19 H 2.922422 3.434220 3.276927 2.545005 3.705158 20 H 3.426467 3.835606 3.215282 2.516984 4.309490 21 C 2.873584 2.493896 1.499862 3.490539 3.962356 22 H 3.358687 2.885938 2.150763 4.175451 4.376345 23 H 3.867535 3.437993 2.154286 4.179240 4.959934 16 17 18 19 20 16 H 0.000000 17 H 2.477070 0.000000 18 C 3.979950 3.484505 0.000000 19 H 4.488796 4.235147 1.123603 0.000000 20 H 4.921388 4.111785 1.122721 1.808097 0.000000 21 C 3.451193 2.215619 1.517461 2.178278 2.167800 22 H 3.713835 2.612455 2.176746 2.298348 2.926306 23 H 4.319911 2.511006 2.169112 2.891886 2.264712 21 22 23 21 C 0.000000 22 H 1.116944 0.000000 23 H 1.128390 1.805257 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 -1.221386 1.197949 -0.271497 2 6 0 -0.166904 0.611910 -1.170245 3 6 0 -0.326481 -0.823353 -1.040560 4 6 0 -1.556832 -1.043240 -0.239429 5 1 0 0.079289 1.126299 -2.100589 6 1 0 -0.081566 -1.527030 -1.846679 7 8 0 -1.957059 0.176588 0.326783 8 8 0 -1.511336 2.330102 0.057252 9 8 0 -2.247383 -2.003037 0.040445 10 6 0 1.398498 1.206790 -0.076794 11 6 0 0.734027 0.903258 1.177053 12 6 0 0.494603 -0.406405 1.414658 13 6 0 0.964881 -1.335776 0.398122 14 1 0 1.483989 2.266104 -0.356855 15 1 0 0.248107 1.727066 1.714843 16 1 0 -0.270778 -0.759505 2.119644 17 1 0 0.666584 -2.392136 0.509755 18 6 0 2.588906 0.364833 -0.409797 19 1 0 3.470783 0.762513 0.161718 20 1 0 2.825888 0.470845 -1.502090 21 6 0 2.366723 -1.099609 -0.080051 22 1 0 3.092065 -1.440042 0.698120 23 1 0 2.555644 -1.721475 -1.002469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3223517 0.9120999 0.6808427 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 475.3530386647 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) = -0.477430765089E-01 A.U. after 13 cycles Convg = 0.8133D-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 0.013809328 0.000990200 0.011750304 2 6 0.005397618 -0.029554805 -0.041073694 3 6 0.020374970 0.018818948 -0.043093149 4 6 0.002853964 -0.004231797 0.000278794 5 1 0.001771176 0.001105969 0.004112757 6 1 -0.000844060 -0.001614391 -0.000819785 7 8 -0.011713426 0.003712185 0.008970042 8 8 -0.011831339 -0.017369178 0.002486516 9 8 -0.003353874 0.013871299 0.001333392 10 6 -0.009098167 0.010937963 0.025430267 11 6 0.002401484 -0.008769581 -0.005180128 12 6 0.002439611 0.013048931 0.007668344 13 6 -0.008872889 0.000235361 0.024225711 14 1 -0.000316719 -0.003088566 0.002867366 15 1 -0.001672292 -0.000274209 -0.008680341 16 1 -0.000183405 0.000430845 -0.009883776 17 1 0.001206421 0.001368947 -0.001017812 18 6 0.001027857 -0.002623098 0.008200975 19 1 -0.000183085 0.000144992 0.000025955 20 1 0.000149454 -0.000785181 -0.000361797 21 6 0.000488583 0.002597274 0.017807277 22 1 -0.001532848 0.001409449 -0.002742297 23 1 -0.002318362 -0.000361558 -0.002304922 ------------------------------------------------------------------- Cartesian Forces: Max 0.043093149 RMS 0.011396868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039378796 RMS 0.006346753 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.89D-03 DEPred=-9.64D-03 R= 9.22D-01 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 4.0363D+00 1.3957D+00 Trust test= 9.22D-01 RLast= 4.65D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00907 0.01527 0.01712 0.01846 0.01956 Eigenvalues --- 0.02263 0.02491 0.02775 0.03196 0.03574 Eigenvalues --- 0.03877 0.04539 0.05301 0.05748 0.05957 Eigenvalues --- 0.06180 0.06482 0.06945 0.08602 0.09248 Eigenvalues --- 0.09637 0.09840 0.11127 0.11672 0.12256 Eigenvalues --- 0.12412 0.13121 0.13330 0.13885 0.15304 Eigenvalues --- 0.17054 0.17317 0.18324 0.21347 0.23781 Eigenvalues --- 0.25326 0.29364 0.30381 0.30720 0.30826 Eigenvalues --- 0.30876 0.30969 0.32524 0.33530 0.33558 Eigenvalues --- 0.33762 0.34382 0.34583 0.34813 0.35460 Eigenvalues --- 0.36796 0.39505 0.41168 0.45566 0.49569 Eigenvalues --- 0.53683 0.57143 0.94544 1.092111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.54920463D-03 EMin= 9.07340668D-03 Quartic linear search produced a step of 0.13316. Iteration 1 RMS(Cart)= 0.03189830 RMS(Int)= 0.00084207 Iteration 2 RMS(Cart)= 0.00117323 RMS(Int)= 0.00029970 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00029970 Iteration 1 RMS(Cart)= 0.00005179 RMS(Int)= 0.00002900 Iteration 2 RMS(Cart)= 0.00003215 RMS(Int)= 0.00003180 Iteration 3 RMS(Cart)= 0.00002119 RMS(Int)= 0.00003620 Iteration 4 RMS(Cart)= 0.00001477 RMS(Int)= 0.00004008 Iteration 5 RMS(Cart)= 0.00001082 RMS(Int)= 0.00004319 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00004564 Iteration 7 RMS(Cart)= 0.00000635 RMS(Int)= 0.00004756 Iteration 8 RMS(Cart)= 0.00000497 RMS(Int)= 0.00004906 Iteration 9 RMS(Cart)= 0.00000390 RMS(Int)= 0.00005025 Iteration 10 RMS(Cart)= 0.00000307 RMS(Int)= 0.00005119 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00005193 Iteration 12 RMS(Cart)= 0.00000191 RMS(Int)= 0.00005251 Iteration 13 RMS(Cart)= 0.00000150 RMS(Int)= 0.00005297 Iteration 14 RMS(Cart)= 0.00000119 RMS(Int)= 0.00005333 Iteration 15 RMS(Cart)= 0.00000093 RMS(Int)= 0.00005362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84284 0.00008 -0.00583 -0.01534 -0.02133 2.82151 R2 2.63367 0.01441 0.00042 0.03436 0.03470 2.66837 R3 2.29422 0.01823 -0.00284 0.01324 0.01039 2.30461 R4 4.63225 -0.00275 0.01435 0.08013 0.09432 4.72657 R5 2.73995 0.01198 0.00645 0.04558 0.05221 2.79216 R6 2.06209 0.00248 0.00163 0.00894 0.01057 2.07266 R7 3.77945 -0.03938 0.00000 0.00000 0.00000 3.77945 R8 2.80542 0.00775 0.00178 0.01468 0.01642 2.82183 R9 2.07438 -0.00176 0.00090 -0.00480 -0.00389 2.07048 R10 3.77945 -0.03807 0.00000 0.00000 0.00000 3.77945 R11 2.65152 0.01065 0.00063 0.01886 0.01929 2.67081 R12 2.29615 0.01412 -0.00233 0.00987 0.00754 2.30369 R13 4.97618 0.00823 0.01820 0.14914 0.16741 5.14358 R14 4.70800 0.01193 0.01431 0.10871 0.12306 4.83106 R15 2.74224 0.00060 0.00248 0.01251 0.01528 2.75752 R16 2.07688 0.00349 -0.00052 0.01014 0.00962 2.08651 R17 2.82630 -0.00007 -0.00160 -0.00281 -0.00465 2.82165 R18 2.55567 0.01358 -0.00353 0.01450 0.01104 2.56672 R19 2.07353 0.00454 0.00099 0.01094 0.01193 2.08546 R20 2.75034 -0.00088 0.00055 0.00636 0.00690 2.75723 R21 2.07654 0.00026 0.00094 0.00148 0.00241 2.07895 R22 2.08499 0.00123 -0.00078 0.00286 0.00208 2.08707 R23 2.83433 -0.00431 0.00291 -0.00902 -0.00592 2.82841 R24 2.12330 -0.00012 0.00091 0.00179 0.00270 2.12600 R25 2.12163 0.00010 -0.00117 -0.00313 -0.00430 2.11733 R26 2.86759 0.00913 -0.00176 0.02125 0.01939 2.88698 R27 2.11072 0.00275 0.00133 0.01300 0.01433 2.12505 R28 2.13235 -0.00313 -0.00093 -0.01287 -0.01380 2.11855 A1 1.91876 -0.00041 0.00178 0.00529 0.00690 1.92565 A2 2.33569 -0.00204 0.00084 -0.00197 -0.00134 2.33435 A3 1.31507 -0.00682 -0.00250 -0.00751 -0.01009 1.30498 A4 2.02762 0.00221 -0.00277 -0.00414 -0.00688 2.02075 A5 1.65018 -0.00088 0.00176 -0.00399 -0.00229 1.64789 A6 1.71389 0.00260 -0.00290 -0.00330 -0.00610 1.70779 A7 1.82868 0.00273 0.00232 0.00572 0.00728 1.83596 A8 2.07586 -0.00005 -0.00624 -0.00422 -0.01142 2.06444 A9 2.17452 -0.00143 -0.00564 -0.02373 -0.03000 2.14452 A10 1.86095 -0.00119 -0.00360 -0.00455 -0.00858 1.85237 A11 2.14637 -0.00048 0.00334 0.00615 0.00945 2.15582 A12 2.07859 0.00116 0.00251 0.01108 0.01373 2.09232 A13 1.90223 -0.00053 0.00260 0.00630 0.00819 1.91042 A14 2.36357 -0.00221 0.00061 -0.00749 -0.00653 2.35703 A15 2.01713 0.00270 -0.00322 0.00134 -0.00154 2.01560 A16 1.88948 -0.00104 -0.00112 0.00130 -0.00090 1.88859 A17 1.91113 -0.00738 0.00000 0.00000 -0.00001 1.91112 A18 2.04587 0.00004 -0.00156 0.01445 0.01261 2.05848 A19 2.02538 0.00014 0.00200 0.00411 0.00590 2.03128 A20 2.00860 0.00194 -0.00175 0.00493 0.00293 2.01153 A21 1.39949 -0.00594 -0.00364 -0.01935 -0.02298 1.37651 A22 1.64990 0.00099 -0.00234 -0.00618 -0.00840 1.64150 A23 1.41629 0.00279 0.00363 0.01633 0.01978 1.43607 A24 2.02131 -0.00079 -0.00058 -0.00773 -0.00844 2.01287 A25 2.05921 0.00093 -0.00006 0.01236 0.01237 2.07158 A26 2.16826 -0.00069 0.00008 -0.00730 -0.00727 2.16099 A27 2.02469 0.00221 -0.00251 0.01326 0.00997 2.03465 A28 2.14982 -0.00275 0.00235 -0.00536 -0.00457 2.14524 A29 2.05779 0.00089 0.00018 0.01880 0.01779 2.07558 A30 1.91114 -0.01652 0.00000 0.00000 0.00001 1.91114 A31 2.04132 0.00129 0.00287 0.00549 0.00818 2.04949 A32 2.00880 -0.00023 0.00237 -0.00731 -0.00508 2.00372 A33 2.02162 0.00054 0.00180 -0.01271 -0.01120 2.01042 A34 1.88831 -0.00072 0.00161 -0.01584 -0.01444 1.87387 A35 1.90865 0.00029 0.00042 0.01356 0.01401 1.92266 A36 1.95882 0.00030 -0.00411 -0.00176 -0.00638 1.95244 A37 1.87106 -0.00016 0.00103 -0.00136 -0.00021 1.87085 A38 1.92405 -0.00052 -0.00072 -0.01442 -0.01513 1.90893 A39 1.91075 0.00078 0.00203 0.01962 0.02156 1.93231 A40 1.93701 0.00329 0.00122 0.00762 0.00855 1.94556 A41 1.91437 -0.00211 -0.00514 -0.02119 -0.02655 1.88782 A42 1.90744 -0.00129 0.00572 0.00527 0.01054 1.91798 A43 1.92885 -0.00143 -0.00644 -0.00916 -0.01583 1.91302 A44 1.90679 0.00097 0.00407 0.01241 0.01614 1.92293 A45 1.86798 0.00047 0.00127 0.00527 0.00686 1.87484 D1 -0.01326 -0.00048 0.00805 -0.02535 -0.01720 -0.03046 D2 2.51325 0.00068 -0.00766 -0.06298 -0.07055 2.44270 D3 3.07404 -0.00614 0.00190 -0.04524 -0.04340 3.03065 D4 -0.68263 -0.00498 -0.01381 -0.08287 -0.09675 -0.77938 D5 1.54989 -0.00382 0.00862 -0.03386 -0.02531 1.52458 D6 -2.20678 -0.00266 -0.00709 -0.07149 -0.07867 -2.28544 D7 -0.11802 -0.00066 -0.00282 0.05850 0.05564 -0.06238 D8 3.06720 0.00403 0.00210 0.07448 0.07656 -3.13943 D9 -1.44536 0.00691 -0.00076 0.06794 0.06730 -1.37806 D10 0.57734 -0.00387 0.00204 -0.00551 -0.00334 0.57400 D11 -1.43747 -0.00288 0.00240 0.00150 0.00373 -1.43374 D12 2.68202 -0.00203 0.00200 0.00821 0.01018 2.69219 D13 2.48736 -0.00402 0.00348 0.00102 0.00451 2.49187 D14 0.47255 -0.00303 0.00384 0.00802 0.01158 0.48413 D15 -1.69115 -0.00218 0.00344 0.01474 0.01802 -1.67312 D16 -1.74869 -0.00151 0.00054 -0.00456 -0.00395 -1.75264 D17 2.51968 -0.00051 0.00089 0.00244 0.00312 2.52280 D18 0.35599 0.00034 0.00050 0.00915 0.00956 0.36555 D19 0.13094 0.00151 -0.01007 -0.01567 -0.02563 0.10530 D20 2.62682 0.00121 -0.00635 0.00599 -0.00027 2.62655 D21 -2.35028 -0.00050 0.00682 0.01480 0.02132 -2.32895 D22 0.14561 -0.00081 0.01054 0.03646 0.04669 0.19230 D23 -0.20980 -0.00176 0.00896 0.05223 0.06099 -0.14881 D24 2.95844 0.00044 0.00939 0.04475 0.05404 3.01247 D25 -2.73548 -0.00079 0.00492 0.03342 0.03819 -2.69729 D26 0.43276 0.00141 0.00535 0.02594 0.03124 0.46400 D27 0.20242 0.00156 -0.00320 -0.06790 -0.07126 0.13116 D28 -2.95991 -0.00023 -0.00349 -0.06225 -0.06594 -3.02585 D29 1.42600 0.00038 0.00146 -0.03847 -0.03731 1.38869 D30 3.00220 -0.00124 -0.00284 -0.05343 -0.05619 2.94601 D31 0.12733 0.00096 -0.00065 -0.04206 -0.04253 0.08481 D32 -2.38848 0.00416 -0.00110 -0.00293 -0.00431 -2.39280 D33 -0.81229 0.00254 -0.00540 -0.01789 -0.02319 -0.83548 D34 2.59603 0.00474 -0.00320 -0.00652 -0.00953 2.58651 D35 -1.40228 -0.00139 0.00989 -0.00549 0.00452 -1.39775 D36 2.84844 -0.00097 0.00757 -0.00241 0.00535 2.85379 D37 0.72444 -0.00235 0.00744 -0.03559 -0.02780 0.69665 D38 1.08079 0.00159 0.00742 0.03298 0.04034 1.12114 D39 -0.95167 0.00202 0.00511 0.03606 0.04117 -0.91050 D40 -3.07567 0.00063 0.00497 0.00288 0.00802 -3.06765 D41 1.44449 -0.00487 -0.00468 0.02334 0.01893 1.46342 D42 -1.35199 -0.00628 -0.00470 -0.06808 -0.07229 -1.42429 D43 0.02590 0.00126 0.00051 0.04782 0.04833 0.07424 D44 -2.77058 -0.00014 0.00048 -0.04360 -0.04288 -2.81347 D45 2.88211 -0.00081 -0.00187 0.03900 0.03722 2.91932 D46 0.08562 -0.00222 -0.00190 -0.05242 -0.05400 0.03162 D47 -3.00880 -0.00223 0.00840 -0.06141 -0.05335 -3.06215 D48 0.81214 -0.00464 -0.00131 -0.03624 -0.03772 0.77442 D49 -0.19336 -0.00167 0.00891 0.02005 0.02952 -0.16385 D50 -2.65561 -0.00408 -0.00080 0.04522 0.04515 -2.61047 D51 -0.83256 0.00350 0.00313 -0.01894 -0.01578 -0.84834 D52 1.30374 0.00246 -0.00804 -0.03985 -0.04775 1.25599 D53 -2.93661 0.00106 -0.00600 -0.04263 -0.04878 -2.98539 D54 2.98054 0.00082 -0.00693 -0.00128 -0.00817 2.97237 D55 -1.16634 -0.00023 -0.01810 -0.02220 -0.04014 -1.20648 D56 0.87649 -0.00163 -0.01606 -0.02497 -0.04117 0.83532 D57 0.07656 0.00030 -0.00689 0.05203 0.04505 0.12161 D58 -2.05132 0.00173 0.00361 0.08001 0.08345 -1.96787 D59 2.18100 0.00141 0.00326 0.07148 0.07482 2.25582 D60 2.18276 -0.00077 -0.00817 0.02069 0.01260 2.19536 D61 0.05488 0.00065 0.00233 0.04867 0.05099 0.10588 D62 -1.99599 0.00033 0.00199 0.04015 0.04237 -1.95362 D63 -2.04624 -0.00081 -0.00612 0.02229 0.01615 -2.03009 D64 2.10907 0.00062 0.00437 0.05027 0.05454 2.16361 D65 0.05820 0.00030 0.00403 0.04174 0.04592 0.10411 Item Value Threshold Converged? Maximum Force 0.018844 0.000450 NO RMS Force 0.003640 0.000300 NO Maximum Displacement 0.139558 0.001800 NO RMS Displacement 0.032013 0.001200 NO Predicted change in Energy=-4.510681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779970 -0.853194 1.975436 2 6 0 -0.304182 -0.630401 2.016618 3 6 0 -0.133878 0.837293 2.012445 4 6 0 -1.506792 1.414617 2.120118 5 1 0 0.305179 -1.298650 2.637186 6 1 0 0.712206 1.349560 2.483803 7 8 0 -2.463243 0.382452 1.988426 8 8 0 -2.480255 -1.845380 1.863798 9 8 0 -1.961968 2.535190 2.272579 10 6 0 0.099709 -1.289099 0.171899 11 6 0 -1.077637 -0.659819 -0.417323 12 6 0 -1.076745 0.698394 -0.407594 13 6 0 0.129249 1.346796 0.096414 14 1 0 0.065727 -2.376623 0.359632 15 1 0 -1.981650 -1.272258 -0.577217 16 1 0 -1.991025 1.297674 -0.531086 17 1 0 0.116621 2.447756 0.182980 18 6 0 1.424930 -0.759629 -0.267366 19 1 0 1.657088 -1.222439 -1.266170 20 1 0 2.226536 -1.087058 0.443698 21 6 0 1.412710 0.761886 -0.404393 22 1 0 1.527847 1.044242 -1.486789 23 1 0 2.277805 1.207227 0.152493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493078 0.000000 3 C 2.359816 1.477547 0.000000 4 C 2.288782 2.374675 1.493248 0.000000 5 H 2.232530 1.096805 2.268330 3.303395 0.000000 6 H 3.364744 2.274105 1.095652 2.249544 2.683694 7 O 1.412038 2.384997 2.373478 1.413331 3.303204 8 O 1.219548 2.496963 3.567116 3.411878 2.942055 9 O 3.406253 3.582561 2.508474 1.219063 4.468918 10 C 2.641203 1.999999 2.822005 3.699524 2.473853 11 C 2.501192 2.554049 3.005960 3.305460 3.413255 12 C 2.929298 2.870427 2.600938 2.662188 3.894686 13 C 3.466381 2.790046 2.000001 2.603192 3.672174 14 H 2.887604 2.435513 3.619514 4.466053 2.531129 15 H 2.594673 3.154974 3.817174 3.836718 3.944955 16 H 3.309597 3.612992 3.182844 2.697599 4.695892 17 H 4.207877 3.607542 2.450160 2.730449 4.482660 18 C 3.912838 2.867596 3.190231 4.361470 3.159241 19 H 4.738958 3.869597 4.266072 5.332087 4.131543 20 H 4.295696 3.014489 3.425732 4.796509 2.923657 21 C 4.297124 3.278334 2.870318 3.914423 3.837139 22 H 5.150623 4.293555 3.879277 4.728212 4.898084 23 H 4.902447 3.676750 3.067977 4.270565 4.042817 6 7 8 9 10 6 H 0.000000 7 O 3.356213 0.000000 8 O 4.558932 2.231381 0.000000 9 O 2.932838 2.228520 4.430025 0.000000 10 C 3.561260 3.558451 3.134993 4.825822 0.000000 11 C 3.956978 2.965445 2.928550 4.269157 1.459218 12 C 3.461870 2.786235 3.687797 3.367606 2.381172 13 C 2.457534 3.351221 4.485883 3.243635 2.637141 14 H 4.337566 4.081808 3.004456 5.647727 1.104132 15 H 4.847745 3.090716 2.556487 4.755880 2.212129 16 H 4.049655 2.721867 3.981658 3.064772 3.399522 17 H 2.618118 3.765742 5.291497 2.948661 3.736910 18 C 3.539151 4.637977 4.579430 5.364535 1.493152 19 H 4.644382 5.490464 5.225166 6.303974 2.120829 20 H 3.520275 5.151667 4.974497 5.831728 2.153622 21 C 3.029480 4.570838 5.205546 4.658245 2.502523 22 H 4.064984 5.333280 5.970028 5.341777 3.199266 23 H 2.811826 5.150576 5.906446 4.922796 3.313023 11 12 13 14 15 11 C 0.000000 12 C 1.358247 0.000000 13 C 2.397291 1.459065 0.000000 14 H 2.204168 3.368917 3.733252 0.000000 15 H 1.103580 2.175108 3.430615 2.507800 0.000000 16 H 2.163099 1.100135 2.211726 4.303959 2.570363 17 H 3.382845 2.198447 1.104431 4.827881 4.338104 18 C 2.509041 2.898943 2.499630 2.203458 3.458841 19 H 2.918185 3.449723 3.285102 2.551039 3.703722 20 H 3.441140 3.850220 3.231542 2.517765 4.334212 21 C 2.867619 2.490266 1.496729 3.499762 3.960971 22 H 3.291827 2.840452 2.134044 4.153238 4.302332 23 H 3.881950 3.438839 2.153814 4.216655 4.982297 16 17 18 19 20 16 H 0.000000 17 H 2.504946 0.000000 18 C 3.996347 3.493108 0.000000 19 H 4.494446 4.235966 1.125033 0.000000 20 H 4.942162 4.124879 1.120443 1.807276 0.000000 21 C 3.447975 2.206131 1.527722 2.177137 2.190928 22 H 3.655141 2.597987 2.179802 2.281057 2.959288 23 H 4.324161 2.492099 2.184537 2.881176 2.313260 21 22 23 21 C 0.000000 22 H 1.124527 0.000000 23 H 1.121089 1.810041 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 -1.267329 1.196211 -0.275356 2 6 0 -0.188604 0.668517 -1.162585 3 6 0 -0.292488 -0.802193 -1.065800 4 6 0 -1.512870 -1.079233 -0.251119 5 1 0 0.009579 1.190467 -2.106658 6 1 0 -0.011270 -1.483272 -1.876665 7 8 0 -2.003557 0.131366 0.288492 8 8 0 -1.578906 2.313863 0.100238 9 8 0 -2.139838 -2.080226 0.050609 10 6 0 1.362686 1.238409 -0.036211 11 6 0 0.712778 0.873545 1.218305 12 6 0 0.487234 -0.454658 1.391054 13 6 0 1.004385 -1.344539 0.356869 14 1 0 1.397551 2.307761 -0.308936 15 1 0 0.211849 1.662929 1.804677 16 1 0 -0.240479 -0.848060 2.116288 17 1 0 0.762945 -2.418825 0.442791 18 6 0 2.570293 0.445221 -0.413095 19 1 0 3.437851 0.854756 0.174548 20 1 0 2.806172 0.593088 -1.498401 21 6 0 2.398227 -1.039053 -0.094885 22 1 0 3.105851 -1.333054 0.728155 23 1 0 2.652481 -1.659177 -0.993574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3020978 0.9137383 0.6775304 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 474.0988161581 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) = -0.519263158990E-01 A.U. after 13 cycles Convg = 0.7587D-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 -0.002054929 0.007458511 0.005901072 2 6 0.013395049 -0.004565362 -0.040976647 3 6 0.006742430 0.004728508 -0.047183647 4 6 -0.000262178 -0.010998185 0.004735868 5 1 0.000788423 0.002712174 -0.000725622 6 1 -0.001640714 -0.002685367 0.001599552 7 8 0.006823889 -0.001988011 0.007311203 8 8 -0.004699251 -0.004911904 0.003967963 9 8 -0.000326914 0.004522488 -0.000486704 10 6 -0.015520576 0.008366925 0.032592262 11 6 0.003960449 -0.002891792 0.003088222 12 6 0.003597244 0.004586015 0.000112028 13 6 -0.013604148 -0.007249397 0.028888920 14 1 -0.000913062 -0.000217923 -0.001013204 15 1 0.003311963 0.001948780 -0.006516396 16 1 0.001561466 0.000251155 -0.006901538 17 1 -0.000391225 -0.000029152 0.000749228 18 6 -0.001574817 0.004475429 0.003290575 19 1 0.000962795 0.000141177 0.000436424 20 1 -0.000145316 0.000896656 0.000592590 21 6 -0.000066251 -0.004246518 0.009689116 22 1 -0.000035540 0.000236586 0.000929216 23 1 0.000091213 -0.000540791 -0.000080483 ------------------------------------------------------------------- Cartesian Forces: Max 0.047183647 RMS 0.010349674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041723757 RMS 0.005801484 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.18D-03 DEPred=-4.51D-03 R= 9.27D-01 SS= 1.41D+00 RLast= 4.36D-01 DXNew= 4.0363D+00 1.3075D+00 Trust test= 9.27D-01 RLast= 4.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00944 0.01388 0.01691 0.01832 0.02021 Eigenvalues --- 0.02101 0.02462 0.02749 0.03138 0.03553 Eigenvalues --- 0.04044 0.04574 0.05161 0.05734 0.05952 Eigenvalues --- 0.06428 0.06566 0.06923 0.08633 0.09311 Eigenvalues --- 0.09602 0.09886 0.11199 0.11324 0.12147 Eigenvalues --- 0.12494 0.13057 0.13835 0.14019 0.15364 Eigenvalues --- 0.16712 0.17648 0.17897 0.21118 0.24000 Eigenvalues --- 0.25256 0.29395 0.30441 0.30788 0.30860 Eigenvalues --- 0.30888 0.31116 0.32672 0.33557 0.33599 Eigenvalues --- 0.33762 0.34487 0.34775 0.34857 0.35535 Eigenvalues --- 0.36812 0.40606 0.43795 0.45642 0.49354 Eigenvalues --- 0.53654 0.63059 0.94508 1.052071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.87727834D-03 EMin= 9.43599806D-03 Quartic linear search produced a step of 0.11435. Iteration 1 RMS(Cart)= 0.02062786 RMS(Int)= 0.00080923 Iteration 2 RMS(Cart)= 0.00108294 RMS(Int)= 0.00012459 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00012459 Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000688 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000742 Iteration 5 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000787 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000824 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000854 Iteration 8 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82151 0.00236 -0.00244 -0.02797 -0.03038 2.79113 R2 2.66837 -0.00487 0.00397 -0.00196 0.00189 2.67026 R3 2.30461 0.00455 0.00119 0.01112 0.01229 2.31690 R4 4.72657 -0.00529 0.01079 0.07415 0.08467 4.81124 R5 2.79216 -0.00979 0.00597 -0.01277 -0.00670 2.78546 R6 2.07266 -0.00162 0.00121 -0.00268 -0.00147 2.07119 R7 3.77945 -0.04110 0.00000 0.00000 0.00000 3.77945 R8 2.82183 -0.00305 0.00188 -0.01338 -0.01141 2.81042 R9 2.07048 -0.00183 -0.00045 -0.00760 -0.00804 2.06244 R10 3.77945 -0.04172 0.00000 0.00000 0.00000 3.77945 R11 2.67081 -0.00458 0.00221 -0.00673 -0.00454 2.66626 R12 2.30369 0.00422 0.00086 0.00818 0.00905 2.31274 R13 5.14358 0.00901 0.01914 0.19035 0.20950 5.35308 R14 4.83106 0.00859 0.01407 0.11692 0.13107 4.96214 R15 2.75752 -0.00542 0.00175 -0.00304 -0.00132 2.75621 R16 2.08651 0.00007 0.00110 0.00187 0.00297 2.08948 R17 2.82165 -0.00069 -0.00053 -0.00340 -0.00396 2.81769 R18 2.56672 0.00006 0.00126 -0.00536 -0.00407 2.56264 R19 2.08546 -0.00160 0.00136 -0.00906 -0.00769 2.07778 R20 2.75723 -0.00599 0.00079 -0.01139 -0.01055 2.74668 R21 2.07895 -0.00167 0.00028 -0.00618 -0.00590 2.07305 R22 2.08707 0.00003 0.00024 -0.00108 -0.00084 2.08623 R23 2.82841 -0.00185 -0.00068 -0.00712 -0.00780 2.82060 R24 2.12600 -0.00025 0.00031 0.00123 0.00154 2.12754 R25 2.11733 0.00001 -0.00049 -0.00219 -0.00268 2.11465 R26 2.88698 -0.00127 0.00222 -0.00032 0.00186 2.88883 R27 2.12505 -0.00084 0.00164 0.00348 0.00512 2.13017 R28 2.11855 -0.00018 -0.00158 -0.00691 -0.00849 2.11006 A1 1.92565 -0.00134 0.00079 -0.00721 -0.00637 1.91928 A2 2.33435 0.00008 -0.00015 0.00468 0.00418 2.33852 A3 1.30498 -0.00826 -0.00115 -0.02119 -0.02246 1.28251 A4 2.02075 0.00101 -0.00079 0.00111 0.00033 2.02107 A5 1.64789 0.00377 -0.00026 0.01446 0.01416 1.66206 A6 1.70779 0.00184 -0.00070 -0.00790 -0.00841 1.69938 A7 1.83596 0.00027 0.00083 0.00943 0.01013 1.84610 A8 2.06444 0.00184 -0.00131 0.00265 0.00085 2.06529 A9 2.14452 -0.00186 -0.00343 -0.03440 -0.03793 2.10660 A10 1.85237 0.00022 -0.00098 -0.00106 -0.00201 1.85036 A11 2.15582 -0.00227 0.00108 -0.02089 -0.02010 2.13572 A12 2.09232 0.00066 0.00157 -0.00143 -0.00026 2.09207 A13 1.91042 0.00086 0.00094 -0.00589 -0.00511 1.90530 A14 2.35703 -0.00205 -0.00075 -0.00295 -0.00402 2.35301 A15 2.01560 0.00114 -0.00018 0.00814 0.00763 2.02322 A16 1.88859 -0.00051 -0.00010 0.00385 0.00364 1.89222 A17 1.91112 -0.01090 0.00000 0.00000 0.00001 1.91113 A18 2.05848 -0.00116 0.00144 -0.00359 -0.00220 2.05628 A19 2.03128 0.00052 0.00067 -0.00759 -0.00690 2.02438 A20 2.01153 0.00178 0.00033 0.00400 0.00428 2.01580 A21 1.37651 -0.00604 -0.00263 -0.01415 -0.01698 1.35953 A22 1.64150 -0.00079 -0.00096 0.00484 0.00395 1.64545 A23 1.43607 0.00430 0.00226 0.02731 0.02965 1.46572 A24 2.01287 0.00110 -0.00097 0.00600 0.00500 2.01786 A25 2.07158 -0.00087 0.00141 0.00142 0.00289 2.07447 A26 2.16099 -0.00083 -0.00083 -0.00160 -0.00269 2.15829 A27 2.03465 -0.00016 0.00114 -0.00275 -0.00176 2.03289 A28 2.14524 -0.00166 -0.00052 0.00502 0.00417 2.14942 A29 2.07558 0.00137 0.00203 0.00205 0.00377 2.07935 A30 1.91114 -0.01267 0.00000 0.00000 -0.00001 1.91114 A31 2.04949 -0.00052 0.00094 0.00723 0.00810 2.05760 A32 2.00372 0.00159 -0.00058 -0.00179 -0.00230 2.00143 A33 2.01042 0.00098 -0.00128 0.00176 0.00043 2.01084 A34 1.87387 0.00116 -0.00165 0.00986 0.00819 1.88206 A35 1.92266 -0.00009 0.00160 -0.00212 -0.00054 1.92213 A36 1.95244 -0.00063 -0.00073 -0.00528 -0.00606 1.94638 A37 1.87085 -0.00001 -0.00002 0.00115 0.00114 1.87199 A38 1.90893 -0.00025 -0.00173 -0.00065 -0.00239 1.90654 A39 1.93231 -0.00012 0.00247 -0.00231 0.00016 1.93247 A40 1.94556 0.00057 0.00098 0.00639 0.00725 1.95281 A41 1.88782 -0.00060 -0.00304 -0.01420 -0.01724 1.87058 A42 1.91798 0.00036 0.00121 0.00841 0.00951 1.92750 A43 1.91302 -0.00041 -0.00181 -0.00658 -0.00840 1.90462 A44 1.92293 0.00003 0.00185 0.00330 0.00501 1.92794 A45 1.87484 0.00003 0.00078 0.00215 0.00301 1.87785 D1 -0.03046 0.00081 -0.00197 0.00357 0.00165 -0.02881 D2 2.44270 0.00023 -0.00807 -0.03689 -0.04504 2.39766 D3 3.03065 -0.00324 -0.00496 -0.01995 -0.02498 3.00567 D4 -0.77938 -0.00382 -0.01106 -0.06041 -0.07167 -0.85105 D5 1.52458 0.00224 -0.00289 0.01357 0.01081 1.53539 D6 -2.28544 0.00166 -0.00900 -0.02689 -0.03589 -2.32133 D7 -0.06238 -0.00275 0.00636 -0.00698 -0.00070 -0.06308 D8 -3.13943 0.00052 0.00875 0.01161 0.02030 -3.11913 D9 -1.37806 0.00467 0.00770 0.01025 0.01809 -1.35996 D10 0.57400 0.00021 -0.00038 0.01790 0.01772 0.59172 D11 -1.43374 -0.00114 0.00043 0.01248 0.01310 -1.42064 D12 2.69219 -0.00037 0.00116 0.01479 0.01597 2.70816 D13 2.49187 -0.00203 0.00052 0.00698 0.00750 2.49937 D14 0.48413 -0.00338 0.00132 0.00157 0.00289 0.48702 D15 -1.67312 -0.00261 0.00206 0.00388 0.00576 -1.66737 D16 -1.75264 0.00002 -0.00045 0.00968 0.00920 -1.74345 D17 2.52280 -0.00133 0.00036 0.00426 0.00458 2.52739 D18 0.36555 -0.00056 0.00109 0.00658 0.00745 0.37300 D19 0.10530 0.00124 -0.00293 0.00121 -0.00171 0.10359 D20 2.62655 -0.00043 -0.00003 -0.03286 -0.03257 2.59399 D21 -2.32895 0.00000 0.00244 0.02479 0.02682 -2.30213 D22 0.19230 -0.00167 0.00534 -0.00928 -0.00404 0.18826 D23 -0.14881 -0.00315 0.00697 -0.00437 0.00252 -0.14629 D24 3.01247 -0.00011 0.00618 0.04335 0.04941 3.06189 D25 -2.69729 -0.00030 0.00437 0.03654 0.04093 -2.65636 D26 0.46400 0.00274 0.00357 0.08427 0.08782 0.55182 D27 0.13116 0.00357 -0.00815 0.00724 -0.00084 0.13032 D28 -3.02585 0.00115 -0.00754 -0.03022 -0.03792 -3.06377 D29 1.38869 0.00260 -0.00427 0.00752 0.00326 1.39194 D30 2.94601 -0.00139 -0.00643 0.00501 -0.00150 2.94451 D31 0.08481 0.00092 -0.00486 -0.01579 -0.02061 0.06420 D32 -2.39280 0.00504 -0.00049 -0.00217 -0.00259 -2.39539 D33 -0.83548 0.00105 -0.00265 -0.00468 -0.00735 -0.84283 D34 2.58651 0.00335 -0.00109 -0.02547 -0.02646 2.56005 D35 -1.39775 -0.00111 0.00052 0.01087 0.01139 -1.38637 D36 2.85379 -0.00171 0.00061 0.00505 0.00566 2.85945 D37 0.69665 -0.00105 -0.00318 0.01329 0.01010 0.70674 D38 1.12114 0.00019 0.00461 -0.00119 0.00342 1.12456 D39 -0.91050 -0.00040 0.00471 -0.00701 -0.00231 -0.91281 D40 -3.06765 0.00026 0.00092 0.00123 0.00214 -3.06551 D41 1.46342 -0.00650 0.00216 -0.01866 -0.01663 1.44679 D42 -1.42429 -0.00467 -0.00827 -0.03834 -0.04669 -1.47098 D43 0.07424 0.00056 0.00553 -0.00518 0.00040 0.07464 D44 -2.81347 0.00240 -0.00490 -0.02486 -0.02966 -2.84312 D45 2.91932 -0.00186 0.00426 0.01745 0.02163 2.94095 D46 0.03162 -0.00002 -0.00618 -0.00224 -0.00843 0.02319 D47 -3.06215 0.00105 -0.00610 0.01417 0.00805 -3.05410 D48 0.77442 -0.00214 -0.00431 0.00381 -0.00054 0.77388 D49 -0.16385 -0.00116 0.00338 0.03353 0.03695 -0.12690 D50 -2.61047 -0.00435 0.00516 0.02317 0.02836 -2.58210 D51 -0.84834 0.00241 -0.00180 0.00642 0.00462 -0.84372 D52 1.25599 0.00185 -0.00546 -0.00705 -0.01249 1.24350 D53 -2.98539 0.00174 -0.00558 -0.00796 -0.01361 -2.99900 D54 2.97237 -0.00009 -0.00093 -0.00597 -0.00689 2.96548 D55 -1.20648 -0.00064 -0.00459 -0.01944 -0.02400 -1.23049 D56 0.83532 -0.00075 -0.00471 -0.02035 -0.02512 0.81020 D57 0.12161 -0.00118 0.00515 -0.01665 -0.01152 0.11009 D58 -1.96787 -0.00052 0.00954 0.00134 0.01086 -1.95700 D59 2.25582 -0.00032 0.00856 0.00073 0.00930 2.26512 D60 2.19536 -0.00029 0.00144 -0.00809 -0.00666 2.18870 D61 0.10588 0.00037 0.00583 0.00990 0.01573 0.12161 D62 -1.95362 0.00057 0.00484 0.00929 0.01417 -1.93946 D63 -2.03009 -0.00052 0.00185 -0.00845 -0.00664 -2.03672 D64 2.16361 0.00013 0.00624 0.00954 0.01575 2.17937 D65 0.10411 0.00034 0.00525 0.00892 0.01419 0.11830 Item Value Threshold Converged? Maximum Force 0.008885 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.105045 0.001800 NO RMS Displacement 0.021254 0.001200 NO Predicted change in Energy=-2.146847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770971 -0.859180 2.005063 2 6 0 -0.313656 -0.618833 2.005884 3 6 0 -0.149135 0.845957 2.007134 4 6 0 -1.516321 1.412342 2.154820 5 1 0 0.317828 -1.253374 2.638232 6 1 0 0.697986 1.338353 2.487842 7 8 0 -2.463099 0.372128 2.044013 8 8 0 -2.468841 -1.859992 1.884423 9 8 0 -1.973379 2.540115 2.285332 10 6 0 0.096806 -1.290497 0.167300 11 6 0 -1.069791 -0.654165 -0.433877 12 6 0 -1.067725 0.701895 -0.424875 13 6 0 0.129714 1.344658 0.090486 14 1 0 0.051976 -2.379508 0.353393 15 1 0 -1.967072 -1.260998 -0.622471 16 1 0 -1.970430 1.304269 -0.585196 17 1 0 0.124512 2.444355 0.187565 18 6 0 1.423450 -0.767953 -0.268839 19 1 0 1.660324 -1.222207 -1.271373 20 1 0 2.220875 -1.099701 0.442689 21 6 0 1.411797 0.755391 -0.396219 22 1 0 1.515722 1.035958 -1.483025 23 1 0 2.277691 1.199527 0.151285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477002 0.000000 3 C 2.353264 1.474002 0.000000 4 C 2.290652 2.365218 1.487212 0.000000 5 H 2.217966 1.096029 2.241324 3.271671 0.000000 6 H 3.340356 2.255279 1.091397 2.240431 2.623774 7 O 1.413039 2.367185 2.362267 1.410926 3.275502 8 O 1.226051 2.489990 3.566267 3.418857 2.949871 9 O 3.416830 3.579347 2.505081 1.223850 4.445755 10 C 2.655560 2.000000 2.830179 3.722601 2.481074 11 C 2.546000 2.554490 3.009404 3.342334 3.423798 12 C 2.972560 2.867322 2.603696 2.713080 3.889147 13 C 3.483549 2.778601 2.000000 2.641115 3.643648 14 H 2.891807 2.442210 3.630280 4.481386 2.561121 15 H 2.665305 3.170868 3.828705 3.881143 3.981584 16 H 3.380790 3.627246 3.201147 2.779494 4.708307 17 H 4.220130 3.589066 2.437333 2.761789 4.440309 18 C 3.922152 2.866032 3.202778 4.389768 3.147871 19 H 4.758215 3.873122 4.277857 5.363835 4.133797 20 H 4.293448 3.016399 3.442386 4.817508 2.909572 21 C 4.301512 3.261254 2.867197 3.938687 3.799973 22 H 5.153703 4.272873 3.871571 4.750670 4.864231 23 H 4.905756 3.668931 3.075496 4.295809 4.005333 6 7 8 9 10 6 H 0.000000 7 O 3.335121 0.000000 8 O 4.541180 2.237826 0.000000 9 O 2.936228 2.235672 4.446027 0.000000 10 C 3.557693 3.583223 3.139328 4.842037 0.000000 11 C 3.953683 3.022338 2.964098 4.291154 1.458521 12 C 3.465074 2.855035 3.722801 3.397718 2.382527 13 C 2.463795 3.388918 4.498943 3.266415 2.636480 14 H 4.335399 4.093324 2.994740 5.660136 1.105705 15 H 4.851103 3.165957 2.625849 4.785794 2.210023 16 H 4.070033 2.832728 4.044747 3.125261 3.401842 17 H 2.615987 3.799507 5.303981 2.968324 3.735010 18 C 3.544307 4.664154 4.580286 5.385680 1.491058 19 H 4.649114 5.525967 5.236012 6.325269 2.125802 20 H 3.527881 5.164313 4.964884 5.851099 2.150327 21 C 3.027734 4.595263 5.205853 4.672834 2.496480 22 H 4.065454 5.358328 5.966823 5.351339 3.185795 23 H 2.823870 5.171277 5.907114 4.941957 3.310096 11 12 13 14 15 11 C 0.000000 12 C 1.356091 0.000000 13 C 2.389365 1.453480 0.000000 14 H 2.203398 3.369640 3.734244 0.000000 15 H 1.099512 2.168137 3.419688 2.505979 0.000000 16 H 2.160905 1.097011 2.206533 4.305959 2.565540 17 H 3.378369 2.198336 1.103985 4.827257 4.331342 18 C 2.501287 2.896680 2.503196 2.205725 3.444385 19 H 2.911632 3.443977 3.284239 2.562419 3.685184 20 H 3.434436 3.848806 3.236030 2.519921 4.324289 21 C 2.854215 2.480265 1.492600 3.498374 3.941290 22 H 3.262224 2.811668 2.119493 4.144923 4.259860 23 H 3.870946 3.430949 2.153733 4.219496 4.966980 16 17 18 19 20 16 H 0.000000 17 H 2.507138 0.000000 18 C 3.989061 3.494920 0.000000 19 H 4.476192 4.234489 1.125847 0.000000 20 H 4.939904 4.125549 1.119024 1.807549 0.000000 21 C 3.431682 2.202386 1.528704 2.176822 2.190830 22 H 3.609896 2.590351 2.176431 2.272667 2.960853 23 H 4.312762 2.487387 2.185682 2.875743 2.318317 21 22 23 21 C 0.000000 22 H 1.127238 0.000000 23 H 1.116597 1.810613 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 -1.270466 1.205685 -0.280585 2 6 0 -0.195785 0.663571 -1.136567 3 6 0 -0.312745 -0.802989 -1.045993 4 6 0 -1.544215 -1.068413 -0.255530 5 1 0 -0.001403 1.151038 -2.098789 6 1 0 -0.045227 -1.462660 -1.873287 7 8 0 -2.027683 0.147941 0.271210 8 8 0 -1.563900 2.331054 0.107544 9 8 0 -2.161475 -2.074454 0.068012 10 6 0 1.373592 1.232806 -0.035191 11 6 0 0.750129 0.856391 1.228489 12 6 0 0.522026 -0.469635 1.397624 13 6 0 1.011135 -1.350119 0.349710 14 1 0 1.403421 2.306883 -0.296058 15 1 0 0.281330 1.638632 1.842699 16 1 0 -0.168335 -0.868279 2.151229 17 1 0 0.765014 -2.423970 0.420788 18 6 0 2.573645 0.442180 -0.432732 19 1 0 3.453922 0.835853 0.148359 20 1 0 2.795661 0.598716 -1.518282 21 6 0 2.392290 -1.044541 -0.126616 22 1 0 3.101882 -1.341196 0.697483 23 1 0 2.640569 -1.660964 -1.023928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3006737 0.9056731 0.6723011 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 473.4142304300 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) = -0.545701701097E-01 A.U. after 13 cycles Convg = 0.7810D-08 -V/T = 0.9988 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 -0.018476451 -0.003540491 -0.000602212 2 6 0.026010550 -0.009683035 -0.037927467 3 6 0.010418094 0.005734940 -0.047578392 4 6 -0.005311398 0.000602728 -0.000912585 5 1 0.001678176 -0.000423275 -0.001045939 6 1 0.001281280 0.000017690 0.002018236 7 8 0.002013831 -0.002175351 0.007844990 8 8 0.002520208 0.006742693 0.005841518 9 8 0.002253294 -0.005617317 0.000216266 10 6 -0.017393925 0.007267903 0.033566870 11 6 0.002577000 -0.004439291 0.003620031 12 6 0.001117458 0.004287640 -0.001337618 13 6 -0.012881673 -0.002956895 0.035530603 14 1 -0.000697286 0.000939755 -0.000641205 15 1 0.001155968 0.000213745 -0.005608518 16 1 -0.000218533 0.001082697 -0.006022694 17 1 -0.000721758 0.000596517 -0.000035666 18 6 -0.000435676 0.006050094 0.003677237 19 1 0.000445355 0.000017090 0.001148907 20 1 0.000707546 0.000624642 0.001007791 21 6 0.001034660 -0.005716086 0.004184644 22 1 0.001140024 0.000137036 0.001646900 23 1 0.001783258 0.000236571 0.001408301 ------------------------------------------------------------------- Cartesian Forces: Max 0.047578392 RMS 0.011012305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042807851 RMS 0.006045344 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.64D-03 DEPred=-2.15D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 4.0363D+00 1.0021D+00 Trust test= 1.23D+00 RLast= 3.34D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00898 0.00942 0.01650 0.01864 0.02003 Eigenvalues --- 0.02141 0.02509 0.02863 0.03215 0.03701 Eigenvalues --- 0.03933 0.04407 0.04921 0.05733 0.05958 Eigenvalues --- 0.06271 0.06403 0.06865 0.08603 0.09382 Eigenvalues --- 0.09538 0.09764 0.10796 0.11216 0.12176 Eigenvalues --- 0.12466 0.12778 0.13928 0.14189 0.15271 Eigenvalues --- 0.16283 0.17721 0.18502 0.21158 0.24015 Eigenvalues --- 0.25161 0.29533 0.30347 0.30800 0.30871 Eigenvalues --- 0.30933 0.31155 0.32793 0.33557 0.33585 Eigenvalues --- 0.33868 0.34524 0.34717 0.34954 0.35533 Eigenvalues --- 0.37603 0.40861 0.42560 0.46109 0.49520 Eigenvalues --- 0.55080 0.66677 0.94673 1.156041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.49767529D-03 EMin= 8.98103811D-03 Quartic linear search produced a step of 0.58215. Iteration 1 RMS(Cart)= 0.02464940 RMS(Int)= 0.01145639 Iteration 2 RMS(Cart)= 0.01521726 RMS(Int)= 0.00029765 Iteration 3 RMS(Cart)= 0.00013085 RMS(Int)= 0.00028195 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028195 Iteration 1 RMS(Cart)= 0.00012010 RMS(Int)= 0.00004818 Iteration 2 RMS(Cart)= 0.00006418 RMS(Int)= 0.00005316 Iteration 3 RMS(Cart)= 0.00003924 RMS(Int)= 0.00006029 Iteration 4 RMS(Cart)= 0.00002524 RMS(Int)= 0.00006601 Iteration 5 RMS(Cart)= 0.00001711 RMS(Int)= 0.00007023 Iteration 6 RMS(Cart)= 0.00001217 RMS(Int)= 0.00007335 Iteration 7 RMS(Cart)= 0.00000899 RMS(Int)= 0.00007568 Iteration 8 RMS(Cart)= 0.00000681 RMS(Int)= 0.00007745 Iteration 9 RMS(Cart)= 0.00000523 RMS(Int)= 0.00007880 Iteration 10 RMS(Cart)= 0.00000406 RMS(Int)= 0.00007986 Iteration 11 RMS(Cart)= 0.00000317 RMS(Int)= 0.00008068 Iteration 12 RMS(Cart)= 0.00000248 RMS(Int)= 0.00008132 Iteration 13 RMS(Cart)= 0.00000194 RMS(Int)= 0.00008182 Iteration 14 RMS(Cart)= 0.00000153 RMS(Int)= 0.00008222 Iteration 15 RMS(Cart)= 0.00000120 RMS(Int)= 0.00008253 Iteration 16 RMS(Cart)= 0.00000094 RMS(Int)= 0.00008277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79113 0.01418 -0.01769 0.01350 -0.00433 2.78680 R2 2.67026 -0.00480 0.00110 -0.01057 -0.00980 2.66045 R3 2.31690 -0.00897 0.00715 -0.00838 -0.00131 2.31559 R4 4.81124 -0.00625 0.04929 0.07725 0.12615 4.93739 R5 2.78546 -0.00449 -0.00390 -0.00287 -0.00681 2.77865 R6 2.07119 0.00061 -0.00085 0.00175 0.00089 2.07209 R7 3.77945 -0.04281 0.00000 0.00000 0.00000 3.77945 R8 2.81042 0.00282 -0.00664 -0.00024 -0.00641 2.80402 R9 2.06244 0.00189 -0.00468 0.00461 -0.00007 2.06237 R10 3.77945 -0.04274 0.00000 0.00000 0.00000 3.77945 R11 2.66626 -0.00240 -0.00265 -0.00992 -0.01229 2.65397 R12 2.31274 -0.00599 0.00527 -0.00398 0.00128 2.31402 R13 5.35308 0.00717 0.12196 0.22283 0.34449 5.69757 R14 4.96214 0.00724 0.07631 0.13271 0.20943 5.17157 R15 2.75621 -0.00429 -0.00077 -0.00560 -0.00632 2.74988 R16 2.08948 -0.00101 0.00173 -0.00188 -0.00015 2.08933 R17 2.81769 0.00191 -0.00230 0.00504 0.00249 2.82019 R18 2.56264 0.00424 -0.00237 0.00381 0.00166 2.56430 R19 2.07778 0.00076 -0.00448 -0.00161 -0.00606 2.07172 R20 2.74668 -0.00032 -0.00614 0.00291 -0.00338 2.74329 R21 2.07305 0.00041 -0.00344 -0.00063 -0.00400 2.06905 R22 2.08623 0.00059 -0.00049 0.00266 0.00217 2.08840 R23 2.82060 0.00239 -0.00454 0.00799 0.00369 2.82429 R24 2.12754 -0.00094 0.00090 -0.00329 -0.00240 2.12514 R25 2.11465 0.00096 -0.00156 0.00269 0.00113 2.11578 R26 2.88883 -0.00033 0.00108 -0.00127 -0.00022 2.88861 R27 2.13017 -0.00145 0.00298 -0.00285 0.00013 2.13030 R28 2.11006 0.00217 -0.00494 0.00537 0.00043 2.11049 A1 1.91928 0.00049 -0.00371 0.00703 0.00326 1.92254 A2 2.33852 -0.00081 0.00243 0.00184 0.00383 2.34235 A3 1.28251 -0.00621 -0.01308 -0.01963 -0.03273 1.24979 A4 2.02107 0.00011 0.00019 -0.00881 -0.00837 2.01270 A5 1.66206 0.00111 0.00825 0.01918 0.02720 1.68925 A6 1.69938 0.00308 -0.00490 0.00603 0.00144 1.70082 A7 1.84610 -0.00230 0.00590 -0.00701 -0.00144 1.84466 A8 2.06529 0.00177 0.00050 0.01608 0.01629 2.08159 A9 2.10660 0.00123 -0.02208 -0.00935 -0.03115 2.07545 A10 1.85036 -0.00080 -0.00117 0.00145 -0.00041 1.84994 A11 2.13572 -0.00103 -0.01170 -0.01574 -0.02734 2.10838 A12 2.09207 0.00091 -0.00015 0.00668 0.00614 2.09821 A13 1.90530 0.00381 -0.00298 0.01118 0.00718 1.91249 A14 2.35301 -0.00190 -0.00234 -0.00458 -0.00772 2.34528 A15 2.02322 -0.00194 0.00444 -0.00148 0.00216 2.02538 A16 1.89222 -0.00144 0.00212 -0.00151 -0.00069 1.89153 A17 1.91113 -0.01318 0.00001 0.00000 -0.00001 1.91112 A18 2.05628 -0.00115 -0.00128 -0.00393 -0.00531 2.05098 A19 2.02438 0.00098 -0.00402 -0.00498 -0.00877 2.01561 A20 2.01580 0.00148 0.00249 0.00502 0.00741 2.02321 A21 1.35953 -0.00681 -0.00988 -0.00823 -0.01848 1.34104 A22 1.64545 0.00012 0.00230 0.01011 0.01249 1.65794 A23 1.46572 0.00428 0.01726 0.02195 0.03942 1.50514 A24 2.01786 0.00015 0.00291 0.00237 0.00538 2.02324 A25 2.07447 -0.00006 0.00168 0.00497 0.00667 2.08114 A26 2.15829 -0.00064 -0.00157 -0.00061 -0.00318 2.15512 A27 2.03289 0.00014 -0.00103 0.00061 -0.00061 2.03228 A28 2.14942 -0.00145 0.00243 -0.00551 -0.00343 2.14598 A29 2.07935 0.00096 0.00220 0.00987 0.01157 2.09091 A30 1.91114 -0.01472 0.00000 0.00000 0.00001 1.91114 A31 2.05760 -0.00044 0.00472 0.00130 0.00602 2.06362 A32 2.00143 0.00079 -0.00134 -0.00478 -0.00609 1.99534 A33 2.01084 0.00130 0.00025 0.00516 0.00540 2.01624 A34 1.88206 -0.00006 0.00477 0.00815 0.01305 1.89511 A35 1.92213 -0.00019 -0.00031 -0.00467 -0.00505 1.91708 A36 1.94638 0.00109 -0.00353 0.00494 0.00111 1.94748 A37 1.87199 0.00015 0.00066 -0.00027 0.00037 1.87236 A38 1.90654 -0.00017 -0.00139 0.00458 0.00319 1.90973 A39 1.93247 -0.00085 0.00009 -0.01226 -0.01211 1.92035 A40 1.95281 -0.00043 0.00422 -0.00247 0.00199 1.95480 A41 1.87058 0.00073 -0.01004 0.00544 -0.00476 1.86582 A42 1.92750 0.00011 0.00554 0.00419 0.00967 1.93717 A43 1.90462 -0.00036 -0.00489 0.00418 -0.00085 1.90377 A44 1.92794 0.00027 0.00292 -0.00812 -0.00532 1.92262 A45 1.87785 -0.00030 0.00175 -0.00279 -0.00096 1.87689 D1 -0.02881 0.00006 0.00096 -0.02026 -0.01943 -0.04824 D2 2.39766 0.00118 -0.02622 -0.02587 -0.05218 2.34548 D3 3.00567 -0.00256 -0.01454 -0.01997 -0.03489 2.97078 D4 -0.85105 -0.00144 -0.04172 -0.02558 -0.06765 -0.91870 D5 1.53539 -0.00113 0.00629 -0.00833 -0.00219 1.53319 D6 -2.32133 -0.00001 -0.02089 -0.01394 -0.03495 -2.35628 D7 -0.06308 -0.00097 -0.00041 0.06264 0.06222 -0.00086 D8 -3.11913 0.00119 0.01182 0.06190 0.07379 -3.04534 D9 -1.35996 0.00525 0.01053 0.07683 0.08755 -1.27241 D10 0.59172 -0.00230 0.01031 0.00161 0.01229 0.60401 D11 -1.42064 -0.00255 0.00763 0.00107 0.00909 -1.41155 D12 2.70816 -0.00198 0.00930 0.00202 0.01129 2.71945 D13 2.49937 -0.00206 0.00437 0.00366 0.00758 2.50695 D14 0.48702 -0.00231 0.00168 0.00312 0.00437 0.49139 D15 -1.66737 -0.00174 0.00335 0.00407 0.00658 -1.66079 D16 -1.74345 -0.00122 0.00535 -0.00065 0.00467 -1.73878 D17 2.52739 -0.00147 0.00267 -0.00120 0.00146 2.52885 D18 0.37300 -0.00090 0.00434 -0.00025 0.00367 0.37667 D19 0.10359 0.00057 -0.00100 -0.02771 -0.02847 0.07512 D20 2.59399 -0.00032 -0.01896 -0.03443 -0.05274 2.54124 D21 -2.30213 -0.00080 0.01561 -0.03474 -0.01961 -2.32175 D22 0.18826 -0.00169 -0.00235 -0.04146 -0.04388 0.14438 D23 -0.14629 -0.00177 0.00147 0.06554 0.06696 -0.07932 D24 3.06189 -0.00116 0.02876 -0.03776 -0.00899 3.05290 D25 -2.65636 -0.00006 0.02383 0.08209 0.10613 -2.55022 D26 0.55182 0.00055 0.05112 -0.02121 0.03018 0.58199 D27 0.13032 0.00165 -0.00049 -0.07961 -0.08010 0.05022 D28 -3.06377 0.00113 -0.02208 0.00160 -0.02014 -3.08391 D29 1.39194 0.00193 0.00190 -0.00046 0.00154 1.39348 D30 2.94451 -0.00125 -0.00087 0.00647 0.00547 2.94998 D31 0.06420 0.00102 -0.01200 -0.01984 -0.03183 0.03237 D32 -2.39539 0.00448 -0.00151 -0.00450 -0.00570 -2.40109 D33 -0.84283 0.00129 -0.00428 0.00242 -0.00177 -0.84459 D34 2.56005 0.00356 -0.01540 -0.02388 -0.03906 2.52099 D35 -1.38637 -0.00136 0.00663 -0.00965 -0.00310 -1.38946 D36 2.85945 -0.00141 0.00329 -0.01144 -0.00824 2.85120 D37 0.70674 -0.00095 0.00588 0.00416 0.01001 0.71675 D38 1.12456 0.00014 0.00199 -0.01683 -0.01483 1.10973 D39 -0.91281 0.00010 -0.00134 -0.01862 -0.01998 -0.93279 D40 -3.06551 0.00056 0.00124 -0.00302 -0.00173 -3.06725 D41 1.44679 -0.00691 -0.00968 -0.01097 -0.02126 1.42552 D42 -1.47098 -0.00524 -0.02718 -0.03779 -0.06531 -1.53629 D43 0.07464 0.00058 0.00024 -0.00659 -0.00659 0.06805 D44 -2.84312 0.00225 -0.01726 -0.03340 -0.05063 -2.89376 D45 2.94095 -0.00171 0.01259 0.02208 0.03418 2.97514 D46 0.02319 -0.00004 -0.00491 -0.00473 -0.00986 0.01332 D47 -3.05410 0.00077 0.00468 0.01166 0.01629 -3.03781 D48 0.77388 -0.00203 -0.00031 0.00739 0.00691 0.78079 D49 -0.12690 -0.00115 0.02151 0.03532 0.05690 -0.07000 D50 -2.58210 -0.00395 0.01651 0.03105 0.04752 -2.53458 D51 -0.84372 0.00217 0.00269 0.00048 0.00339 -0.84033 D52 1.24350 0.00194 -0.00727 0.00764 0.00047 1.24397 D53 -2.99900 0.00205 -0.00792 0.00969 0.00175 -2.99725 D54 2.96548 0.00013 -0.00401 -0.00225 -0.00614 2.95934 D55 -1.23049 -0.00010 -0.01397 0.00491 -0.00906 -1.23955 D56 0.81020 0.00002 -0.01462 0.00696 -0.00778 0.80242 D57 0.11009 -0.00006 -0.00671 -0.00405 -0.01099 0.09910 D58 -1.95700 -0.00047 0.00632 -0.01198 -0.00576 -1.96276 D59 2.26512 -0.00004 0.00541 -0.00631 -0.00095 2.26417 D60 2.18870 0.00043 -0.00388 0.01208 0.00805 2.19675 D61 0.12161 0.00003 0.00916 0.00415 0.01328 0.13488 D62 -1.93946 0.00046 0.00825 0.00981 0.01809 -1.92137 D63 -2.03672 0.00002 -0.00386 0.00725 0.00326 -2.03347 D64 2.17937 -0.00039 0.00917 -0.00068 0.00849 2.18785 D65 0.11830 0.00004 0.00826 0.00499 0.01330 0.13160 Item Value Threshold Converged? Maximum Force 0.009580 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.190636 0.001800 NO RMS Displacement 0.030244 0.001200 NO Predicted change in Energy=-2.345439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769180 -0.869192 2.057862 2 6 0 -0.317183 -0.617298 2.002896 3 6 0 -0.167390 0.845420 1.993726 4 6 0 -1.535697 1.397521 2.150729 5 1 0 0.354703 -1.215116 2.630191 6 1 0 0.678286 1.323710 2.490855 7 8 0 -2.469827 0.348825 2.144893 8 8 0 -2.468165 -1.868354 1.937047 9 8 0 -1.993895 2.524973 2.286287 10 6 0 0.086676 -1.287452 0.162301 11 6 0 -1.066081 -0.642573 -0.448285 12 6 0 -1.056959 0.714362 -0.446151 13 6 0 0.135177 1.351934 0.082731 14 1 0 0.026127 -2.376414 0.343686 15 1 0 -1.955721 -1.241004 -0.676999 16 1 0 -1.945665 1.316303 -0.662172 17 1 0 0.135388 2.451686 0.191640 18 6 0 1.417220 -0.771874 -0.274760 19 1 0 1.667339 -1.226017 -1.272692 20 1 0 2.207643 -1.099684 0.447270 21 6 0 1.417802 0.751949 -0.395359 22 1 0 1.527828 1.035616 -1.480832 23 1 0 2.289832 1.181219 0.154722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474710 0.000000 3 C 2.347283 1.470396 0.000000 4 C 2.280597 2.359264 1.483823 0.000000 5 H 2.226680 1.096502 2.218891 3.260271 0.000000 6 H 3.314572 2.235301 1.091359 2.241172 2.563154 7 O 1.407851 2.363775 2.360228 1.404420 3.264873 8 O 1.225357 2.489217 3.558279 3.403100 2.979220 9 O 3.409256 3.572889 2.498522 1.224528 4.429723 10 C 2.685571 1.999999 2.822730 3.714164 2.483455 11 C 2.612753 2.563158 2.997531 3.337274 3.438525 12 C 3.047127 2.884167 2.600290 2.727578 3.896095 13 C 3.530031 2.787388 2.000001 2.659044 3.623188 14 H 2.904006 2.442403 3.624955 4.466238 2.585475 15 H 2.766316 3.202445 3.831979 3.890280 4.034381 16 H 3.493726 3.673330 3.230757 2.843780 4.747572 17 H 4.258919 3.592231 2.432957 2.782412 4.409089 18 C 3.950157 2.867013 3.205099 4.394200 3.124763 19 H 4.798914 3.877930 4.280954 5.372355 4.117722 20 H 4.296772 3.004565 3.437402 4.811486 2.865634 21 C 4.336271 3.261385 2.868675 3.952528 3.762110 22 H 5.198164 4.274640 3.870722 4.764913 4.831410 23 H 4.929676 3.667006 3.087497 4.320359 3.951594 6 7 8 9 10 6 H 0.000000 7 O 3.313714 0.000000 8 O 4.516207 2.226900 0.000000 9 O 2.936908 2.232067 4.432631 0.000000 10 C 3.548285 3.625435 3.164551 4.834736 0.000000 11 C 3.943048 3.110940 3.026250 4.286265 1.455175 12 C 3.465311 2.973773 3.787025 3.409161 2.384402 13 C 2.468769 3.470560 4.537194 3.280949 2.641030 14 H 4.327420 4.111090 3.003068 5.646041 1.105624 15 H 4.852942 3.279472 2.736677 4.792192 2.208612 16 H 4.102042 3.015026 4.143789 3.186945 3.404366 17 H 2.617911 3.876128 5.337384 2.987768 3.739570 18 C 3.547692 4.713791 4.603322 5.391091 1.492378 19 H 4.652270 5.592509 5.274222 6.335684 2.135761 20 H 3.519660 5.182550 4.967239 5.845771 2.148246 21 C 3.033813 4.661443 5.235155 4.687698 2.498407 22 H 4.071733 5.440479 6.006904 5.367672 3.189584 23 H 2.841637 5.225707 5.925801 4.969865 3.308820 11 12 13 14 15 11 C 0.000000 12 C 1.356968 0.000000 13 C 2.388108 1.451689 0.000000 14 H 2.196894 3.368949 3.739060 0.000000 15 H 1.096307 2.164376 3.416485 2.501734 0.000000 16 H 2.157919 1.094896 2.210442 4.305331 2.557371 17 H 3.380454 2.201536 1.105132 4.831729 4.331654 18 C 2.492713 2.891338 2.506391 2.211824 3.429083 19 H 2.914042 3.445292 3.290976 2.574814 3.671735 20 H 3.424652 3.840128 3.230856 2.529779 4.314806 21 C 2.849065 2.475568 1.494550 3.502799 3.928338 22 H 3.257428 2.802658 2.117608 4.150412 4.238427 23 H 3.866781 3.432202 2.162606 4.220998 4.958190 16 17 18 19 20 16 H 0.000000 17 H 2.519696 0.000000 18 C 3.977383 3.500281 0.000000 19 H 4.459812 4.244601 1.124577 0.000000 20 H 4.931310 4.119686 1.119622 1.807251 0.000000 21 C 3.420906 2.208679 1.528588 2.178148 2.182295 22 H 3.579685 2.596403 2.175744 2.275471 2.956218 23 H 4.315669 2.501416 2.181853 2.867019 2.301056 21 22 23 21 C 0.000000 22 H 1.127308 0.000000 23 H 1.116825 1.810217 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 -1.317981 1.191445 -0.282283 2 6 0 -0.214769 0.672990 -1.112281 3 6 0 -0.307496 -0.792000 -1.027002 4 6 0 -1.528338 -1.078915 -0.233935 5 1 0 -0.013136 1.135681 -2.085717 6 1 0 -0.047661 -1.419097 -1.881577 7 8 0 -2.083210 0.125652 0.228161 8 8 0 -1.628400 2.303338 0.128612 9 8 0 -2.126568 -2.100916 0.077683 10 6 0 1.353581 1.253864 -0.015531 11 6 0 0.768574 0.834682 1.249217 12 6 0 0.577011 -0.500123 1.400747 13 6 0 1.057307 -1.348312 0.324972 14 1 0 1.351050 2.335212 -0.245933 15 1 0 0.323043 1.588329 1.909070 16 1 0 -0.050241 -0.925927 2.190711 17 1 0 0.828827 -2.428662 0.369202 18 6 0 2.567606 0.498569 -0.443157 19 1 0 3.454837 0.896898 0.121493 20 1 0 2.760331 0.673987 -1.532027 21 6 0 2.422887 -0.998742 -0.171689 22 1 0 3.151641 -1.299229 0.634196 23 1 0 2.676426 -1.582537 -1.089403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3043321 0.8922603 0.6653381 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 472.4545920028 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) = -0.574453257312E-01 A.U. after 14 cycles Convg = 0.4119D-08 -V/T = 0.9988 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 -0.017556154 -0.009309165 -0.003622992 2 6 0.028897272 -0.012256762 -0.039127028 3 6 0.014614428 0.008408650 -0.050623734 4 6 -0.004023285 0.007977546 0.007889862 5 1 0.000274780 -0.002759158 -0.001391145 6 1 0.001199203 0.002368134 0.001500660 7 8 -0.002079963 -0.000268859 0.003160764 8 8 0.002561547 0.003921901 0.006107555 9 8 0.001720472 -0.005338979 -0.002048050 10 6 -0.016797791 0.006921347 0.034545821 11 6 0.000806860 -0.001203255 0.002830066 12 6 0.000615777 0.001425399 -0.002834040 13 6 -0.011343400 -0.003156063 0.038391778 14 1 0.000190049 0.000916860 -0.000388433 15 1 -0.000570831 -0.001046200 -0.004266406 16 1 -0.000918925 0.002106532 -0.004575452 17 1 -0.000588564 -0.000443506 -0.000727510 18 6 0.000436947 0.006166839 0.007000688 19 1 -0.000468738 -0.000285037 0.000945241 20 1 0.000858782 -0.000232379 0.000758260 21 6 -0.000021719 -0.004901632 0.003302713 22 1 0.001285876 0.000188128 0.001562802 23 1 0.000907378 0.000799659 0.001608582 ------------------------------------------------------------------- Cartesian Forces: Max 0.050623734 RMS 0.011658794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044331347 RMS 0.006232906 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.88D-03 DEPred=-2.35D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 5.12D-01 DXNew= 4.0363D+00 1.5359D+00 Trust test= 1.23D+00 RLast= 5.12D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00937 0.01775 0.01885 0.02009 Eigenvalues --- 0.02337 0.02657 0.02887 0.03234 0.03673 Eigenvalues --- 0.03781 0.04354 0.04811 0.05735 0.05978 Eigenvalues --- 0.06180 0.06393 0.06774 0.08589 0.09390 Eigenvalues --- 0.09522 0.09688 0.10651 0.11134 0.12099 Eigenvalues --- 0.12471 0.13120 0.13976 0.14361 0.15233 Eigenvalues --- 0.16187 0.17865 0.18437 0.21259 0.24015 Eigenvalues --- 0.25142 0.29506 0.30211 0.30778 0.30846 Eigenvalues --- 0.30926 0.31060 0.32693 0.33541 0.33588 Eigenvalues --- 0.33822 0.34604 0.34676 0.34957 0.35651 Eigenvalues --- 0.37425 0.40768 0.41302 0.46003 0.49473 Eigenvalues --- 0.54165 0.70912 0.94870 1.117841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.52356049D-03 EMin= 5.42913495D-03 Quartic linear search produced a step of 0.75279. Iteration 1 RMS(Cart)= 0.02784859 RMS(Int)= 0.02475745 Iteration 2 RMS(Cart)= 0.02431889 RMS(Int)= 0.00458116 Iteration 3 RMS(Cart)= 0.00594364 RMS(Int)= 0.00046558 Iteration 4 RMS(Cart)= 0.00002111 RMS(Int)= 0.00046535 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046535 Iteration 1 RMS(Cart)= 0.00020786 RMS(Int)= 0.00009909 Iteration 2 RMS(Cart)= 0.00012218 RMS(Int)= 0.00010866 Iteration 3 RMS(Cart)= 0.00008002 RMS(Int)= 0.00012348 Iteration 4 RMS(Cart)= 0.00005521 RMS(Int)= 0.00013648 Iteration 5 RMS(Cart)= 0.00003986 RMS(Int)= 0.00014690 Iteration 6 RMS(Cart)= 0.00002975 RMS(Int)= 0.00015512 Iteration 7 RMS(Cart)= 0.00002268 RMS(Int)= 0.00016159 Iteration 8 RMS(Cart)= 0.00001751 RMS(Int)= 0.00016668 Iteration 9 RMS(Cart)= 0.00001361 RMS(Int)= 0.00017069 Iteration 10 RMS(Cart)= 0.00001062 RMS(Int)= 0.00017385 Iteration 11 RMS(Cart)= 0.00000831 RMS(Int)= 0.00017635 Iteration 12 RMS(Cart)= 0.00000651 RMS(Int)= 0.00017831 Iteration 13 RMS(Cart)= 0.00000510 RMS(Int)= 0.00017986 Iteration 14 RMS(Cart)= 0.00000400 RMS(Int)= 0.00018108 Iteration 15 RMS(Cart)= 0.00000314 RMS(Int)= 0.00018204 Iteration 16 RMS(Cart)= 0.00000246 RMS(Int)= 0.00018280 Iteration 17 RMS(Cart)= 0.00000193 RMS(Int)= 0.00018339 Iteration 18 RMS(Cart)= 0.00000152 RMS(Int)= 0.00018386 Iteration 19 RMS(Cart)= 0.00000119 RMS(Int)= 0.00018422 Iteration 20 RMS(Cart)= 0.00000093 RMS(Int)= 0.00018451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78680 0.01653 -0.00326 0.01783 0.01372 2.80052 R2 2.66045 0.00125 -0.00738 0.00670 -0.00135 2.65910 R3 2.31559 -0.00643 -0.00099 -0.00354 -0.00466 2.31093 R4 4.93739 -0.00767 0.09496 0.06609 0.16084 5.09823 R5 2.77865 0.00288 -0.00513 0.00943 0.00404 2.78269 R6 2.07209 0.00088 0.00067 0.00092 0.00159 2.07368 R7 3.77945 -0.04433 0.00000 0.00000 0.00000 3.77945 R8 2.80402 0.00646 -0.00482 0.01019 0.00652 2.81054 R9 2.06237 0.00265 -0.00005 0.00765 0.00760 2.06997 R10 3.77945 -0.04409 0.00000 0.00000 0.00000 3.77945 R11 2.65397 0.00351 -0.00925 0.00223 -0.00621 2.64776 R12 2.31402 -0.00579 0.00097 -0.00265 -0.00169 2.31234 R13 5.69757 0.00606 0.25933 0.24101 0.49959 6.19716 R14 5.17157 0.00584 0.15766 0.13109 0.28938 5.46095 R15 2.74988 -0.00181 -0.00476 0.00327 -0.00125 2.74863 R16 2.08933 -0.00098 -0.00011 -0.00279 -0.00290 2.08643 R17 2.82019 0.00083 0.00188 -0.00020 0.00122 2.82141 R18 2.56430 0.00278 0.00125 0.00018 0.00182 2.56612 R19 2.07172 0.00238 -0.00456 0.00249 -0.00205 2.06967 R20 2.74329 0.00106 -0.00255 0.00281 -0.00015 2.74315 R21 2.06905 0.00148 -0.00301 0.00263 -0.00017 2.06889 R22 2.08840 -0.00051 0.00163 -0.00153 0.00010 2.08850 R23 2.82429 0.00100 0.00277 0.00459 0.00788 2.83217 R24 2.12514 -0.00083 -0.00181 -0.00411 -0.00592 2.11922 R25 2.11578 0.00116 0.00085 0.00506 0.00591 2.12169 R26 2.88861 0.00042 -0.00017 0.00032 0.00017 2.88878 R27 2.13030 -0.00133 0.00010 -0.00448 -0.00438 2.12593 R28 2.11049 0.00181 0.00032 0.00597 0.00629 2.11679 A1 1.92254 -0.00072 0.00245 -0.00445 -0.00198 1.92056 A2 2.34235 -0.00097 0.00288 0.00073 0.00332 2.34567 A3 1.24979 -0.00479 -0.02464 -0.00711 -0.03160 1.21818 A4 2.01270 0.00151 -0.00630 0.00651 0.00025 2.01295 A5 1.68925 0.00025 0.02047 0.02311 0.04293 1.73218 A6 1.70082 0.00259 0.00108 0.00937 0.01062 1.71144 A7 1.84466 -0.00139 -0.00108 -0.00163 -0.00300 1.84166 A8 2.08159 -0.00009 0.01227 0.01127 0.02360 2.10519 A9 2.07545 0.00250 -0.02345 0.00895 -0.01417 2.06128 A10 1.84994 -0.00065 -0.00031 -0.00172 -0.00302 1.84693 A11 2.10838 0.00110 -0.02058 0.00356 -0.01728 2.09110 A12 2.09821 -0.00124 0.00462 -0.01671 -0.01265 2.08556 A13 1.91249 0.00260 0.00541 -0.00048 0.00393 1.91641 A14 2.34528 -0.00088 -0.00581 -0.00053 -0.00804 2.33724 A15 2.02538 -0.00170 0.00163 0.00202 0.00193 2.02731 A16 1.89153 -0.00003 -0.00052 0.00413 0.00188 1.89341 A17 1.91112 -0.01473 -0.00001 0.00000 0.00000 1.91112 A18 2.05098 -0.00073 -0.00400 0.00041 -0.00377 2.04720 A19 2.01561 0.00183 -0.00660 -0.00110 -0.00745 2.00816 A20 2.02321 0.00049 0.00558 -0.00458 0.00084 2.02406 A21 1.34104 -0.00814 -0.01392 -0.01339 -0.02769 1.31335 A22 1.65794 0.00073 0.00940 0.01445 0.02402 1.68196 A23 1.50514 0.00453 0.02967 0.02222 0.05216 1.55730 A24 2.02324 -0.00022 0.00405 -0.00138 0.00286 2.02610 A25 2.08114 -0.00005 0.00502 0.00855 0.01371 2.09485 A26 2.15512 -0.00031 -0.00239 -0.00163 -0.00636 2.14875 A27 2.03228 -0.00031 -0.00046 -0.00580 -0.00679 2.02549 A28 2.14598 -0.00019 -0.00259 0.00310 0.00022 2.14620 A29 2.09091 0.00019 0.00871 0.00440 0.01251 2.10342 A30 1.91114 -0.01495 0.00001 0.00000 0.00000 1.91114 A31 2.06362 -0.00110 0.00453 -0.00705 -0.00247 2.06115 A32 1.99534 0.00178 -0.00458 -0.00835 -0.01320 1.98214 A33 2.01624 0.00086 0.00406 -0.00343 0.00063 2.01687 A34 1.89511 -0.00058 0.00983 -0.00116 0.00893 1.90404 A35 1.91708 -0.00018 -0.00380 -0.00216 -0.00608 1.91100 A36 1.94748 0.00064 0.00083 -0.00208 -0.00187 1.94561 A37 1.87236 0.00003 0.00028 -0.00033 -0.00005 1.87230 A38 1.90973 0.00006 0.00240 0.00788 0.01036 1.92009 A39 1.92035 0.00001 -0.00912 -0.00201 -0.01104 1.90931 A40 1.95480 -0.00062 0.00150 -0.00524 -0.00320 1.95160 A41 1.86582 0.00091 -0.00358 0.01187 0.00792 1.87374 A42 1.93717 -0.00058 0.00728 -0.00827 -0.00105 1.93612 A43 1.90377 -0.00012 -0.00064 0.01006 0.00912 1.91289 A44 1.92262 0.00078 -0.00400 -0.00461 -0.00868 1.91394 A45 1.87689 -0.00035 -0.00072 -0.00284 -0.00346 1.87343 D1 -0.04824 -0.00003 -0.01462 -0.03161 -0.04643 -0.09466 D2 2.34548 0.00214 -0.03928 -0.00827 -0.04747 2.29801 D3 2.97078 -0.00192 -0.02627 -0.00083 -0.02767 2.94311 D4 -0.91870 0.00026 -0.05092 0.02251 -0.02871 -0.94740 D5 1.53319 -0.00126 -0.00165 -0.00697 -0.00902 1.52418 D6 -2.35628 0.00091 -0.02631 0.01637 -0.01006 -2.36634 D7 -0.00086 -0.00163 0.04684 0.00432 0.05117 0.05031 D8 -3.04534 0.00003 0.05555 -0.01979 0.03608 -3.00926 D9 -1.27241 0.00340 0.06591 0.00392 0.07035 -1.20206 D10 0.60401 -0.00200 0.00925 -0.00483 0.00476 0.60877 D11 -1.41155 -0.00173 0.00684 -0.00046 0.00707 -1.40448 D12 2.71945 -0.00169 0.00850 0.00012 0.00819 2.72764 D13 2.50695 -0.00289 0.00570 -0.01678 -0.01215 2.49480 D14 0.49139 -0.00263 0.00329 -0.01242 -0.00984 0.48155 D15 -1.66079 -0.00258 0.00495 -0.01183 -0.00872 -1.66952 D16 -1.73878 -0.00077 0.00351 -0.00345 0.00019 -1.73859 D17 2.52885 -0.00051 0.00110 0.00091 0.00250 2.53135 D18 0.37667 -0.00046 0.00276 0.00149 0.00362 0.38028 D19 0.07512 0.00142 -0.02143 0.04460 0.02347 0.09859 D20 2.54124 -0.00020 -0.03970 0.01866 -0.02058 2.52066 D21 -2.32175 0.00059 -0.01476 0.02015 0.00521 -2.31653 D22 0.14438 -0.00103 -0.03303 -0.00580 -0.03884 0.10554 D23 -0.07932 -0.00272 0.05041 -0.04423 0.00597 -0.07335 D24 3.05290 0.00086 -0.00677 0.09904 0.09202 -3.13827 D25 -2.55022 -0.00221 0.07989 -0.02795 0.05205 -2.49818 D26 0.58199 0.00137 0.02272 0.11533 0.13809 0.72009 D27 0.05022 0.00265 -0.06030 0.02507 -0.03524 0.01498 D28 -3.08391 -0.00020 -0.01516 -0.08891 -0.10421 3.09506 D29 1.39348 0.00187 0.00116 0.00045 0.00168 1.39517 D30 2.94998 -0.00123 0.00412 0.01066 0.01480 2.96478 D31 0.03237 0.00148 -0.02396 -0.01483 -0.03890 -0.00653 D32 -2.40109 0.00441 -0.00429 -0.00906 -0.01302 -2.41411 D33 -0.84459 0.00131 -0.00133 0.00116 0.00010 -0.84450 D34 2.52099 0.00403 -0.02941 -0.02434 -0.05361 2.46738 D35 -1.38946 -0.00161 -0.00233 -0.00139 -0.00381 -1.39327 D36 2.85120 -0.00120 -0.00621 0.00089 -0.00545 2.84575 D37 0.71675 -0.00151 0.00753 0.00635 0.01391 0.73066 D38 1.10973 0.00042 -0.01117 -0.00886 -0.02002 1.08971 D39 -0.93279 0.00082 -0.01504 -0.00658 -0.02166 -0.95445 D40 -3.06725 0.00051 -0.00130 -0.00112 -0.00230 -3.06955 D41 1.42552 -0.00777 -0.01601 -0.02868 -0.04564 1.37988 D42 -1.53629 -0.00583 -0.04916 -0.03990 -0.08960 -1.62589 D43 0.06805 0.00093 -0.00496 -0.02072 -0.02628 0.04178 D44 -2.89376 0.00287 -0.03812 -0.03194 -0.07023 -2.96399 D45 2.97514 -0.00188 0.02573 0.00742 0.03216 3.00729 D46 0.01332 0.00007 -0.00743 -0.00380 -0.01180 0.00152 D47 -3.03781 0.00028 0.01226 0.00386 0.01604 -3.02177 D48 0.78079 -0.00225 0.00520 0.03167 0.03655 0.81735 D49 -0.07000 -0.00164 0.04283 0.01461 0.05757 -0.01243 D50 -2.53458 -0.00417 0.03578 0.04242 0.07808 -2.45650 D51 -0.84033 0.00163 0.00255 -0.02306 -0.02007 -0.86041 D52 1.24397 0.00169 0.00035 -0.00624 -0.00568 1.23828 D53 -2.99725 0.00149 0.00132 -0.00713 -0.00575 -3.00300 D54 2.95934 -0.00003 -0.00462 0.00535 0.00095 2.96029 D55 -1.23955 0.00004 -0.00682 0.02217 0.01534 -1.22421 D56 0.80242 -0.00016 -0.00586 0.02128 0.01527 0.81769 D57 0.09910 0.00050 -0.00827 0.00477 -0.00399 0.09511 D58 -1.96276 -0.00017 -0.00433 -0.01321 -0.01777 -1.98053 D59 2.26417 -0.00012 -0.00071 -0.01307 -0.01389 2.25028 D60 2.19675 0.00022 0.00606 0.00721 0.01297 2.20972 D61 0.13488 -0.00045 0.00999 -0.01077 -0.00081 0.13407 D62 -1.92137 -0.00040 0.01362 -0.01063 0.00307 -1.91830 D63 -2.03347 0.00030 0.00245 0.01033 0.01250 -2.02096 D64 2.18785 -0.00037 0.00639 -0.00765 -0.00128 2.18658 D65 0.13160 -0.00032 0.01001 -0.00751 0.00260 0.13421 Item Value Threshold Converged? Maximum Force 0.010982 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.252840 0.001800 NO RMS Displacement 0.042297 0.001200 NO Predicted change in Energy=-2.535360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773933 -0.884148 2.115385 2 6 0 -0.319574 -0.621209 2.006084 3 6 0 -0.185098 0.844947 1.980402 4 6 0 -1.552001 1.381693 2.215899 5 1 0 0.398782 -1.195769 2.604423 6 1 0 0.672716 1.321725 2.466919 7 8 0 -2.471918 0.326713 2.278690 8 8 0 -2.473888 -1.880775 2.004629 9 8 0 -2.019260 2.510047 2.291862 10 6 0 0.072671 -1.277817 0.158110 11 6 0 -1.065188 -0.629977 -0.475282 12 6 0 -1.045350 0.727685 -0.493525 13 6 0 0.134263 1.355715 0.073276 14 1 0 0.000602 -2.364657 0.338657 15 1 0 -1.943889 -1.219390 -0.758103 16 1 0 -1.908164 1.332173 -0.791435 17 1 0 0.137028 2.455552 0.181835 18 6 0 1.409459 -0.774465 -0.276353 19 1 0 1.674449 -1.240362 -1.261421 20 1 0 2.189507 -1.095188 0.464745 21 6 0 1.421134 0.749294 -0.398301 22 1 0 1.554060 1.040569 -1.476770 23 1 0 2.291851 1.166185 0.169857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481973 0.000000 3 C 2.352103 1.472535 0.000000 4 C 2.278902 2.361042 1.487273 0.000000 5 H 2.248768 1.097345 2.212429 3.255736 0.000000 6 H 3.312936 2.229799 1.095382 2.239637 2.536084 7 O 1.407137 2.367584 2.363703 1.401133 3.265728 8 O 1.222894 2.495511 3.559313 3.396794 3.013506 9 O 3.407622 3.574265 2.496741 1.223635 4.435955 10 C 2.719531 1.999999 2.809505 3.734575 2.469317 11 C 2.697866 2.590983 2.996722 3.395034 3.456575 12 C 3.152023 2.931605 2.621850 2.832914 3.922049 13 C 3.581677 2.801775 2.000001 2.726719 3.603713 14 H 2.915072 2.433605 3.609899 4.468753 2.580415 15 H 2.897966 3.261433 3.854120 3.970377 4.098201 16 H 3.657827 3.763699 3.299912 3.028755 4.821238 17 H 4.306272 3.605943 2.435704 2.853665 4.389714 18 C 3.983269 2.867501 3.202819 4.430641 3.081855 19 H 4.839530 3.877636 4.279701 5.420047 4.071125 20 H 4.298606 2.982595 3.420539 4.816675 2.791959 21 C 4.381234 3.269467 2.871821 4.009177 3.720863 22 H 5.261526 4.289789 3.874916 4.837332 4.794999 23 H 4.951721 3.658695 3.084889 4.359808 3.884539 6 7 8 9 10 6 H 0.000000 7 O 3.303665 0.000000 8 O 4.513406 2.224436 0.000000 9 O 2.947794 2.229803 4.423631 0.000000 10 C 3.528211 3.680532 3.202835 4.824623 0.000000 11 C 3.935226 3.237053 3.114303 4.292679 1.454512 12 C 3.474027 3.143414 3.884013 3.447274 2.386763 13 C 2.453695 3.565793 4.583388 3.300344 2.635618 14 H 4.309368 4.137700 3.022036 5.626508 1.104089 15 H 4.868743 3.448386 2.889813 4.818368 2.215711 16 H 4.156672 3.279396 4.296632 3.302492 3.411362 17 H 2.606556 3.966782 5.379887 3.017410 3.733999 18 C 3.530205 4.775556 4.637583 5.398135 1.493025 19 H 4.633387 5.672784 5.318449 6.350974 2.140599 20 H 3.485803 5.200105 4.973494 5.835220 2.146712 21 C 3.016172 4.743492 5.278497 4.708879 2.497424 22 H 4.050741 5.551718 6.072788 5.397275 3.200353 23 H 2.814655 5.276873 5.946647 4.989444 3.301218 11 12 13 14 15 11 C 0.000000 12 C 1.357930 0.000000 13 C 2.383815 1.451610 0.000000 14 H 2.192606 3.368846 3.732220 0.000000 15 H 1.095221 2.160665 3.411901 2.509097 0.000000 16 H 2.158841 1.094808 2.218059 4.311270 2.552030 17 H 3.376036 2.199921 1.105185 4.824689 4.326534 18 C 2.486831 2.886123 2.507196 2.211748 3.416868 19 H 2.914823 3.443861 3.300485 2.574112 3.653236 20 H 3.419519 3.834767 3.222452 2.533527 4.312278 21 C 2.844313 2.468416 1.498722 3.501102 3.915170 22 H 3.264072 2.796712 2.125508 4.159877 4.226055 23 H 3.861621 3.430636 2.168048 4.212501 4.949097 16 17 18 19 20 16 H 0.000000 17 H 2.528249 0.000000 18 C 3.963566 3.501718 0.000000 19 H 4.435531 4.255165 1.121445 0.000000 20 H 4.925543 4.111017 1.122748 1.807210 0.000000 21 C 3.402724 2.212872 1.528676 2.183547 2.176547 22 H 3.541428 2.600217 2.180886 2.294235 2.955458 23 H 4.311816 2.511149 2.178036 2.867265 2.282814 21 22 23 21 C 0.000000 22 H 1.124992 0.000000 23 H 1.120155 1.808728 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 -1.371648 1.180238 -0.268953 2 6 0 -0.240126 0.685696 -1.088301 3 6 0 -0.303533 -0.782943 -1.002056 4 6 0 -1.549867 -1.091617 -0.251489 5 1 0 -0.016829 1.137076 -2.063267 6 1 0 -0.032845 -1.391699 -1.871541 7 8 0 -2.151688 0.098178 0.179063 8 8 0 -1.702902 2.276781 0.159220 9 8 0 -2.089699 -2.129596 0.106930 10 6 0 1.333077 1.268963 0.000198 11 6 0 0.808111 0.813018 1.277747 12 6 0 0.667118 -0.530024 1.420332 13 6 0 1.108993 -1.339981 0.299668 14 1 0 1.296200 2.353298 -0.204423 15 1 0 0.403669 1.536452 1.993694 16 1 0 0.136900 -0.987382 2.261936 17 1 0 0.904866 -2.425735 0.329732 18 6 0 2.557187 0.555926 -0.471243 19 1 0 3.452124 0.972174 0.061170 20 1 0 2.703008 0.746940 -1.567971 21 6 0 2.456726 -0.949788 -0.227144 22 1 0 3.219368 -1.259494 0.539711 23 1 0 2.691619 -1.501470 -1.173305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3018133 0.8702816 0.6545084 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 470.5505058242 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) = -0.601971095485E-01 A.U. after 14 cycles Convg = 0.5157D-08 -V/T = 0.9987 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 -0.007838409 -0.006504131 -0.001290692 2 6 0.024559464 -0.010636625 -0.046134983 3 6 0.016038504 0.009256579 -0.046445557 4 6 -0.000097543 0.008524726 -0.003946677 5 1 -0.002331602 -0.003547325 -0.000781966 6 1 -0.000312594 0.001903184 0.000669866 7 8 -0.002352359 -0.001240662 0.002505310 8 8 0.001349402 0.000784947 0.004767219 9 8 0.001096276 -0.003772244 0.002276339 10 6 -0.018487146 0.006139224 0.036444296 11 6 -0.000196561 0.002037673 0.001543981 12 6 -0.000473464 -0.002154709 -0.001535805 13 6 -0.011382639 -0.002892901 0.038959579 14 1 0.000445646 -0.000347121 -0.000407287 15 1 -0.000641049 -0.001997666 -0.002584983 16 1 -0.000495344 0.002168273 -0.002629818 17 1 -0.000353740 -0.000700126 -0.000312423 18 6 0.001822237 0.006917501 0.011095090 19 1 -0.000737857 -0.000379565 -0.000420796 20 1 0.000027297 -0.000471963 -0.000491458 21 6 0.000549156 -0.003812006 0.007276376 22 1 0.000537932 0.000047963 0.000778469 23 1 -0.000725608 0.000676974 0.000665920 ------------------------------------------------------------------- Cartesian Forces: Max 0.046445557 RMS 0.011589306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046885368 RMS 0.006492351 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.75D-03 DEPred=-2.54D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 4.0363D+00 2.0467D+00 Trust test= 1.09D+00 RLast= 6.82D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00944 0.01822 0.01886 0.02042 Eigenvalues --- 0.02332 0.02730 0.02946 0.03221 0.03684 Eigenvalues --- 0.03874 0.04445 0.04914 0.05719 0.05994 Eigenvalues --- 0.06327 0.06405 0.06714 0.08562 0.09359 Eigenvalues --- 0.09479 0.09669 0.10825 0.11232 0.11906 Eigenvalues --- 0.12343 0.12971 0.13909 0.14543 0.15362 Eigenvalues --- 0.16166 0.17937 0.18301 0.21124 0.23829 Eigenvalues --- 0.25110 0.29490 0.30084 0.30803 0.30840 Eigenvalues --- 0.30965 0.31120 0.32640 0.33506 0.33626 Eigenvalues --- 0.33683 0.34611 0.34691 0.34946 0.35613 Eigenvalues --- 0.37235 0.40996 0.41273 0.46225 0.49426 Eigenvalues --- 0.53878 0.67148 0.94851 1.107561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94358769D-03 EMin= 4.09252646D-03 Quartic linear search produced a step of 0.39530. Iteration 1 RMS(Cart)= 0.02491584 RMS(Int)= 0.01500525 Iteration 2 RMS(Cart)= 0.01868139 RMS(Int)= 0.00036734 Iteration 3 RMS(Cart)= 0.00019556 RMS(Int)= 0.00033855 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00033855 Iteration 1 RMS(Cart)= 0.00010620 RMS(Int)= 0.00004750 Iteration 2 RMS(Cart)= 0.00005826 RMS(Int)= 0.00005228 Iteration 3 RMS(Cart)= 0.00003664 RMS(Int)= 0.00005896 Iteration 4 RMS(Cart)= 0.00002430 RMS(Int)= 0.00006442 Iteration 5 RMS(Cart)= 0.00001699 RMS(Int)= 0.00006858 Iteration 6 RMS(Cart)= 0.00001241 RMS(Int)= 0.00007175 Iteration 7 RMS(Cart)= 0.00000935 RMS(Int)= 0.00007419 Iteration 8 RMS(Cart)= 0.00000717 RMS(Int)= 0.00007608 Iteration 9 RMS(Cart)= 0.00000555 RMS(Int)= 0.00007757 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00007873 Iteration 11 RMS(Cart)= 0.00000338 RMS(Int)= 0.00007964 Iteration 12 RMS(Cart)= 0.00000264 RMS(Int)= 0.00008036 Iteration 13 RMS(Cart)= 0.00000207 RMS(Int)= 0.00008093 Iteration 14 RMS(Cart)= 0.00000162 RMS(Int)= 0.00008138 Iteration 15 RMS(Cart)= 0.00000127 RMS(Int)= 0.00008173 Iteration 16 RMS(Cart)= 0.00000100 RMS(Int)= 0.00008200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80052 0.01034 0.00543 0.00290 0.00784 2.80836 R2 2.65910 0.00123 -0.00053 -0.00069 -0.00165 2.65745 R3 2.31093 -0.00290 -0.00184 -0.00361 -0.00550 2.30543 R4 5.09823 -0.00980 0.06358 0.05113 0.11495 5.21317 R5 2.78269 0.00253 0.00160 0.00458 0.00613 2.78882 R6 2.07368 -0.00010 0.00063 -0.00181 -0.00118 2.07250 R7 3.77945 -0.04667 0.00000 0.00000 0.00000 3.77945 R8 2.81054 0.00393 0.00258 -0.00226 0.00103 2.81157 R9 2.06997 0.00088 0.00300 0.00086 0.00386 2.07383 R10 3.77945 -0.04689 0.00000 0.00000 0.00000 3.77945 R11 2.64776 0.00615 -0.00246 0.00248 0.00050 2.64826 R12 2.31234 -0.00376 -0.00067 -0.00437 -0.00504 2.30730 R13 6.19716 0.00275 0.19749 0.18951 0.38633 6.58349 R14 5.46095 0.00516 0.11439 0.12227 0.23690 5.69786 R15 2.74863 -0.00126 -0.00050 0.00029 -0.00014 2.74849 R16 2.08643 0.00025 -0.00115 0.00060 -0.00054 2.08588 R17 2.82141 0.00080 0.00048 0.00263 0.00289 2.82430 R18 2.56612 0.00113 0.00072 0.00101 0.00195 2.56807 R19 2.06967 0.00238 -0.00081 0.00412 0.00331 2.07298 R20 2.74315 0.00155 -0.00006 0.00798 0.00775 2.75090 R21 2.06889 0.00151 -0.00007 0.00443 0.00460 2.07349 R22 2.08850 -0.00073 0.00004 -0.00301 -0.00297 2.08553 R23 2.83217 -0.00119 0.00312 -0.00840 -0.00503 2.82714 R24 2.11922 0.00035 -0.00234 0.00062 -0.00172 2.11750 R25 2.12169 -0.00017 0.00234 -0.00050 0.00183 2.12352 R26 2.88878 0.00096 0.00007 -0.00011 -0.00004 2.88874 R27 2.12593 -0.00067 -0.00173 -0.00274 -0.00447 2.12146 R28 2.11679 0.00003 0.00249 -0.00099 0.00150 2.11828 A1 1.92056 -0.00100 -0.00078 -0.00387 -0.00451 1.91605 A2 2.34567 -0.00131 0.00131 -0.00090 0.00049 2.34616 A3 1.21818 -0.00387 -0.01249 -0.01618 -0.02862 1.18957 A4 2.01295 0.00210 0.00010 0.00602 0.00563 2.01858 A5 1.73218 -0.00100 0.01697 0.01306 0.02964 1.76182 A6 1.71144 0.00198 0.00420 0.01508 0.01917 1.73061 A7 1.84166 0.00077 -0.00119 0.00181 0.00043 1.84209 A8 2.10519 -0.00388 0.00933 -0.03045 -0.02096 2.08423 A9 2.06128 0.00301 -0.00560 0.01876 0.01320 2.07448 A10 1.84693 -0.00102 -0.00119 0.00043 -0.00115 1.84578 A11 2.09110 0.00153 -0.00683 0.00413 -0.00328 2.08782 A12 2.08556 -0.00091 -0.00500 -0.01722 -0.02257 2.06299 A13 1.91641 0.00166 0.00155 -0.00062 0.00040 1.91682 A14 2.33724 0.00010 -0.00318 0.00599 0.00153 2.33877 A15 2.02731 -0.00166 0.00076 0.00079 0.00027 2.02759 A16 1.89341 -0.00028 0.00074 0.00392 0.00382 1.89724 A17 1.91112 -0.01588 0.00000 0.00000 0.00000 1.91112 A18 2.04720 -0.00068 -0.00149 -0.00232 -0.00407 2.04314 A19 2.00816 0.00162 -0.00294 -0.00463 -0.00751 2.00065 A20 2.02406 0.00086 0.00033 -0.00434 -0.00412 2.01994 A21 1.31335 -0.00975 -0.01095 -0.00213 -0.01339 1.29996 A22 1.68196 0.00048 0.00949 0.00916 0.01875 1.70071 A23 1.55730 0.00553 0.02062 0.02026 0.04089 1.59818 A24 2.02610 0.00011 0.00113 -0.00144 -0.00033 2.02577 A25 2.09485 -0.00065 0.00542 -0.00566 -0.00047 2.09438 A26 2.14875 -0.00001 -0.00252 0.01250 0.00821 2.15696 A27 2.02549 -0.00017 -0.00268 0.00108 -0.00214 2.02335 A28 2.14620 0.00105 0.00009 0.00837 0.00837 2.15457 A29 2.10342 -0.00109 0.00494 -0.00697 -0.00235 2.10107 A30 1.91114 -0.01700 0.00000 0.00000 0.00000 1.91114 A31 2.06115 -0.00103 -0.00098 -0.00412 -0.00516 2.05599 A32 1.98214 0.00209 -0.00522 -0.00406 -0.00954 1.97259 A33 2.01687 0.00074 0.00025 -0.00223 -0.00208 2.01479 A34 1.90404 -0.00062 0.00353 -0.00776 -0.00409 1.89995 A35 1.91100 -0.00014 -0.00240 -0.00075 -0.00315 1.90785 A36 1.94561 0.00033 -0.00074 0.00569 0.00461 1.95022 A37 1.87230 -0.00001 -0.00002 -0.00055 -0.00060 1.87170 A38 1.92009 -0.00022 0.00409 -0.00135 0.00286 1.92294 A39 1.90931 0.00063 -0.00436 0.00445 0.00013 1.90945 A40 1.95160 -0.00021 -0.00126 -0.00319 -0.00429 1.94731 A41 1.87374 0.00040 0.00313 0.00256 0.00556 1.87931 A42 1.93612 -0.00087 -0.00041 -0.00944 -0.00987 1.92625 A43 1.91289 -0.00046 0.00360 0.00336 0.00684 1.91972 A44 1.91394 0.00123 -0.00343 0.00624 0.00277 1.91671 A45 1.87343 -0.00012 -0.00137 0.00065 -0.00069 1.87274 D1 -0.09466 0.00126 -0.01835 -0.00032 -0.01877 -0.11343 D2 2.29801 0.00280 -0.01876 -0.00071 -0.01942 2.27859 D3 2.94311 -0.00125 -0.01094 0.01611 0.00491 2.94803 D4 -0.94740 0.00029 -0.01135 0.01572 0.00426 -0.94314 D5 1.52418 -0.00085 -0.00356 0.01005 0.00647 1.53064 D6 -2.36634 0.00070 -0.00397 0.00966 0.00581 -2.36052 D7 0.05031 -0.00123 0.02023 0.02180 0.04207 0.09238 D8 -3.00926 0.00094 0.01426 0.00915 0.02352 -2.98574 D9 -1.20206 0.00327 0.02781 0.03493 0.06331 -1.13875 D10 0.60877 -0.00161 0.00188 0.00000 0.00215 0.61091 D11 -1.40448 -0.00162 0.00279 0.00368 0.00711 -1.39737 D12 2.72764 -0.00232 0.00324 -0.01197 -0.00901 2.71863 D13 2.49480 -0.00254 -0.00480 -0.00931 -0.01483 2.47996 D14 0.48155 -0.00255 -0.00389 -0.00564 -0.00987 0.47168 D15 -1.66952 -0.00326 -0.00345 -0.02129 -0.02599 -1.69550 D16 -1.73859 -0.00009 0.00008 0.00402 0.00437 -1.73421 D17 2.53135 -0.00009 0.00099 0.00769 0.00934 2.54069 D18 0.38028 -0.00080 0.00143 -0.00796 -0.00678 0.37350 D19 0.09859 -0.00096 0.00928 -0.01950 -0.01006 0.08853 D20 2.52066 -0.00197 -0.00814 -0.04175 -0.04992 2.47075 D21 -2.31653 0.00103 0.00206 0.00578 0.00801 -2.30852 D22 0.10554 0.00002 -0.01535 -0.01647 -0.03184 0.07369 D23 -0.07335 0.00021 0.00236 0.03396 0.03610 -0.03725 D24 -3.13827 -0.00125 0.03638 -0.07223 -0.03602 3.10890 D25 -2.49818 0.00000 0.02057 0.04554 0.06587 -2.43231 D26 0.72009 -0.00146 0.05459 -0.06066 -0.00625 0.71384 D27 0.01498 0.00054 -0.01393 -0.03471 -0.04871 -0.03373 D28 3.09506 0.00176 -0.04120 0.05077 0.00915 3.10421 D29 1.39517 0.00290 0.00067 0.02158 0.02226 1.41743 D30 2.96478 -0.00136 0.00585 0.03141 0.03729 3.00207 D31 -0.00653 0.00212 -0.01538 -0.00368 -0.01900 -0.02553 D32 -2.41411 0.00581 -0.00515 0.00388 -0.00106 -2.41517 D33 -0.84450 0.00155 0.00004 0.01370 0.01396 -0.83054 D34 2.46738 0.00502 -0.02119 -0.02139 -0.04233 2.42505 D35 -1.39327 -0.00135 -0.00151 0.01380 0.01226 -1.38101 D36 2.84575 -0.00091 -0.00215 0.01936 0.01711 2.86286 D37 0.73066 -0.00183 0.00550 0.01056 0.01607 0.74673 D38 1.08971 0.00090 -0.00791 -0.00287 -0.01070 1.07901 D39 -0.95445 0.00134 -0.00856 0.00268 -0.00586 -0.96031 D40 -3.06955 0.00042 -0.00091 -0.00611 -0.00690 -3.07644 D41 1.37988 -0.00938 -0.01804 -0.02216 -0.04090 1.33898 D42 -1.62589 -0.00757 -0.03542 -0.04232 -0.07846 -1.70435 D43 0.04178 0.00125 -0.01039 -0.02416 -0.03488 0.00690 D44 -2.96399 0.00306 -0.02776 -0.04432 -0.07244 -3.03643 D45 3.00729 -0.00241 0.01271 0.01012 0.02267 3.02996 D46 0.00152 -0.00060 -0.00467 -0.01004 -0.01489 -0.01337 D47 -3.02177 0.00014 0.00634 0.00718 0.01359 -3.00818 D48 0.81735 -0.00261 0.01445 0.02195 0.03632 0.85366 D49 -0.01243 -0.00145 0.02276 0.02807 0.05082 0.03838 D50 -2.45650 -0.00420 0.03086 0.04284 0.07354 -2.38296 D51 -0.86041 0.00201 -0.00793 0.00206 -0.00566 -0.86607 D52 1.23828 0.00158 -0.00225 0.00594 0.00380 1.24208 D53 -3.00300 0.00119 -0.00227 0.00308 0.00083 -3.00217 D54 2.96029 0.00009 0.00038 0.01720 0.01769 2.97798 D55 -1.22421 -0.00035 0.00606 0.02109 0.02714 -1.19706 D56 0.81769 -0.00073 0.00604 0.01822 0.02418 0.84187 D57 0.09511 0.00039 -0.00158 -0.01334 -0.01512 0.07999 D58 -1.98053 0.00032 -0.00702 -0.01673 -0.02384 -2.00438 D59 2.25028 0.00001 -0.00549 -0.02316 -0.02872 2.22157 D60 2.20972 -0.00032 0.00513 -0.02028 -0.01528 2.19444 D61 0.13407 -0.00038 -0.00032 -0.02367 -0.02400 0.11007 D62 -1.91830 -0.00070 0.00121 -0.03011 -0.02887 -1.94717 D63 -2.02096 -0.00008 0.00494 -0.01910 -0.01425 -2.03521 D64 2.18658 -0.00015 -0.00051 -0.02249 -0.02297 2.16360 D65 0.13421 -0.00046 0.00103 -0.02893 -0.02784 0.10636 Item Value Threshold Converged? Maximum Force 0.004615 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.220401 0.001800 NO RMS Displacement 0.034277 0.001200 NO Predicted change in Energy=-1.269400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778773 -0.886924 2.160521 2 6 0 -0.325745 -0.618243 2.002172 3 6 0 -0.196547 0.851516 1.969958 4 6 0 -1.560513 1.382893 2.236108 5 1 0 0.396595 -1.200425 2.587051 6 1 0 0.653988 1.332376 2.469664 7 8 0 -2.466313 0.321904 2.369334 8 8 0 -2.476658 -1.884248 2.078904 9 8 0 -2.025659 2.505846 2.351791 10 6 0 0.066363 -1.277341 0.155056 11 6 0 -1.065177 -0.632179 -0.492075 12 6 0 -1.033331 0.725693 -0.536193 13 6 0 0.134759 1.354799 0.062880 14 1 0 -0.004259 -2.366204 0.321691 15 1 0 -1.927481 -1.229672 -0.812673 16 1 0 -1.864172 1.338357 -0.908066 17 1 0 0.134091 2.454088 0.160481 18 6 0 1.403936 -0.773014 -0.281121 19 1 0 1.662660 -1.238490 -1.267017 20 1 0 2.184158 -1.102164 0.457565 21 6 0 1.424390 0.751174 -0.396119 22 1 0 1.580449 1.053299 -1.466006 23 1 0 2.281498 1.165497 0.195679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486121 0.000000 3 C 2.358374 1.475778 0.000000 4 C 2.281539 2.363032 1.487818 0.000000 5 H 2.238847 1.096720 2.223304 3.259902 0.000000 6 H 3.307444 2.232339 1.097426 2.227357 2.548550 7 O 1.406264 2.366583 2.364704 1.401399 3.249789 8 O 1.219983 2.497015 3.563029 3.396798 2.996900 9 O 3.407114 3.573776 2.495648 1.220970 4.433859 10 C 2.752970 1.999999 2.809808 3.748913 2.455518 11 C 2.758692 2.601581 3.002911 3.427661 3.455532 12 C 3.229316 2.958063 2.645152 2.897496 3.938181 13 C 3.617600 2.804606 2.000001 2.756385 3.601273 14 H 2.952705 2.445964 3.620425 4.488056 2.579067 15 H 2.996577 3.295870 3.882075 4.031777 4.118290 16 H 3.791490 3.829429 3.361697 3.159118 4.875687 17 H 4.338384 3.611439 2.439624 2.885719 4.394612 18 C 4.013008 2.868655 3.204372 4.446610 3.069826 19 H 4.869813 3.876346 4.278175 5.434370 4.056872 20 H 4.318705 2.986571 3.431028 4.833352 2.782040 21 C 4.413618 3.269568 2.869812 4.029557 3.710041 22 H 5.310418 4.296031 3.873535 4.866202 4.786236 23 H 4.955688 3.639074 3.063880 4.355647 3.856048 6 7 8 9 10 6 H 0.000000 7 O 3.281371 0.000000 8 O 4.505586 2.225210 0.000000 9 O 2.927702 2.228023 4.421627 0.000000 10 C 3.537420 3.724924 3.245995 4.849197 0.000000 11 C 3.948025 3.325826 3.189026 4.342500 1.454440 12 C 3.500041 3.264746 3.966574 3.534701 2.387320 13 C 2.462258 3.626593 4.623340 3.351333 2.634642 14 H 4.327421 4.180966 3.071292 5.651923 1.103801 15 H 4.899164 3.580907 3.015176 4.896689 2.216796 16 H 4.213102 3.483834 4.436475 3.466378 3.420391 17 H 2.619324 4.023349 5.414565 3.077181 3.732048 18 C 3.544278 4.816906 4.675850 5.426350 1.494557 19 H 4.646456 5.718942 5.361543 6.381185 2.138216 20 H 3.509551 5.225869 4.996359 5.859044 2.146452 21 C 3.023909 4.792657 5.318774 4.746864 2.502580 22 H 4.052865 5.623260 6.136423 5.448806 3.217481 23 H 2.801365 5.289436 5.957141 4.999696 3.297868 11 12 13 14 15 11 C 0.000000 12 C 1.358962 0.000000 13 C 2.386610 1.455712 0.000000 14 H 2.189658 3.369685 3.732583 0.000000 15 H 1.096973 2.167809 3.420368 2.505448 0.000000 16 H 2.166670 1.097244 2.222326 4.323812 2.570580 17 H 3.374777 2.198995 1.103613 4.824971 4.332112 18 C 2.482107 2.872535 2.501347 2.210125 3.404325 19 H 2.899869 3.414745 3.290631 2.564050 3.618787 20 H 3.417730 3.831560 3.223737 2.530895 4.305269 21 C 2.849704 2.461841 1.496058 3.503475 3.915649 22 H 3.284618 2.793515 2.125656 4.171350 4.236080 23 H 3.860684 3.423033 2.159157 4.208739 4.946627 16 17 18 19 20 16 H 0.000000 17 H 2.525807 0.000000 18 C 3.941000 3.495956 0.000000 19 H 4.382640 4.243749 1.120534 0.000000 20 H 4.920373 4.115576 1.123719 1.806856 0.000000 21 C 3.379573 2.207847 1.528657 2.184949 2.177358 22 H 3.501139 2.588363 2.184153 2.301880 2.951374 23 H 4.293567 2.504608 2.180660 2.881249 2.284808 21 22 23 21 C 0.000000 22 H 1.122627 0.000000 23 H 1.120947 1.807001 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 -1.406388 1.174758 -0.256349 2 6 0 -0.257424 0.686067 -1.062338 3 6 0 -0.309262 -0.786081 -0.972834 4 6 0 -1.555692 -1.101664 -0.224221 5 1 0 -0.044057 1.150192 -2.032831 6 1 0 -0.066659 -1.392049 -1.855041 7 8 0 -2.192229 0.085857 0.161179 8 8 0 -1.753986 2.267486 0.160159 9 8 0 -2.105415 -2.139852 0.108554 10 6 0 1.333043 1.277616 -0.003810 11 6 0 0.851032 0.814147 1.287799 12 6 0 0.747921 -0.532484 1.438573 13 6 0 1.142516 -1.333755 0.289069 14 1 0 1.295346 2.364354 -0.193431 15 1 0 0.494357 1.537119 2.031736 16 1 0 0.309561 -1.010119 2.323812 17 1 0 0.951079 -2.419916 0.328661 18 6 0 2.553762 0.573894 -0.502130 19 1 0 3.452294 0.994370 0.018865 20 1 0 2.678907 0.779055 -1.599851 21 6 0 2.470124 -0.935307 -0.273857 22 1 0 3.260264 -1.257520 0.455628 23 1 0 2.664168 -1.476564 -1.236100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2999644 0.8521472 0.6441315 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 468.9926637373 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) = -0.616423271764E-01 A.U. after 14 cycles Convg = 0.3065D-08 -V/T = 0.9987 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 -0.000923172 -0.000759463 -0.000991662 2 6 0.022083948 -0.011135034 -0.048969637 3 6 0.016590323 0.007536972 -0.049174340 4 6 0.002560935 0.002849368 0.001098513 5 1 -0.001163066 -0.002388055 0.000028184 6 1 -0.000250106 0.001179097 -0.000717912 7 8 -0.003946243 -0.000924976 -0.000602910 8 8 -0.001511661 -0.003062130 0.003793214 9 8 -0.001053876 0.000863312 0.000318481 10 6 -0.019397640 0.007478417 0.038358170 11 6 -0.000485901 0.004714527 -0.001701751 12 6 -0.001208688 -0.003177012 0.000014041 13 6 -0.016367115 -0.003726608 0.039193833 14 1 0.000447415 -0.000321310 0.000695814 15 1 -0.000010206 -0.000553877 -0.001137282 16 1 0.000388139 0.000474158 -0.000422653 17 1 -0.000480165 0.000351756 0.000339122 18 6 0.002680202 0.006087701 0.012144571 19 1 -0.000459381 -0.000293044 -0.001010435 20 1 -0.000222436 -0.000103605 -0.000880554 21 6 0.002395175 -0.004976873 0.009835655 22 1 0.000512529 -0.000101722 -0.000452496 23 1 -0.000179012 -0.000011599 0.000242033 ------------------------------------------------------------------- Cartesian Forces: Max 0.049174340 RMS 0.011987611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049487316 RMS 0.006774047 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.45D-03 DEPred=-1.27D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 5.32D-01 DXNew= 4.0363D+00 1.5951D+00 Trust test= 1.14D+00 RLast= 5.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00941 0.01713 0.01957 0.02078 Eigenvalues --- 0.02339 0.02753 0.03115 0.03239 0.03703 Eigenvalues --- 0.03907 0.04501 0.04923 0.05696 0.05971 Eigenvalues --- 0.06210 0.06314 0.06636 0.08542 0.09379 Eigenvalues --- 0.09530 0.09703 0.10867 0.10917 0.11698 Eigenvalues --- 0.11984 0.12274 0.13851 0.14809 0.15336 Eigenvalues --- 0.16236 0.17864 0.18351 0.21144 0.23671 Eigenvalues --- 0.25109 0.29503 0.30215 0.30801 0.30838 Eigenvalues --- 0.30940 0.31100 0.32679 0.33390 0.33650 Eigenvalues --- 0.33678 0.34578 0.34752 0.34950 0.35749 Eigenvalues --- 0.37217 0.41240 0.41335 0.46185 0.49827 Eigenvalues --- 0.53842 0.64132 0.94677 1.128191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60720723D-04 EMin= 3.46817835D-03 Quartic linear search produced a step of 0.38407. Iteration 1 RMS(Cart)= 0.02301764 RMS(Int)= 0.00222526 Iteration 2 RMS(Cart)= 0.00291900 RMS(Int)= 0.00014799 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00014795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014795 Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00001665 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00002014 Iteration 4 RMS(Cart)= 0.00000674 RMS(Int)= 0.00002150 Iteration 5 RMS(Cart)= 0.00000470 RMS(Int)= 0.00002250 Iteration 6 RMS(Cart)= 0.00000343 RMS(Int)= 0.00002325 Iteration 7 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002383 Iteration 8 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002428 Iteration 9 RMS(Cart)= 0.00000153 RMS(Int)= 0.00002463 Iteration 10 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002491 Iteration 11 RMS(Cart)= 0.00000093 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80836 0.00822 0.00301 0.00585 0.00873 2.81709 R2 2.65745 0.00113 -0.00063 0.00128 0.00053 2.65799 R3 2.30543 0.00199 -0.00211 0.00353 0.00141 2.30684 R4 5.21317 -0.01027 0.04415 0.03593 0.08038 5.29355 R5 2.78882 -0.00047 0.00235 -0.00230 0.00007 2.78889 R6 2.07250 0.00052 -0.00045 0.00128 0.00082 2.07333 R7 3.77945 -0.04930 0.00000 0.00000 0.00000 3.77945 R8 2.81157 0.00387 0.00040 0.00386 0.00446 2.81602 R9 2.07383 0.00000 0.00148 -0.00038 0.00111 2.07494 R10 3.77945 -0.04949 0.00000 0.00000 0.00000 3.77945 R11 2.64826 0.00564 0.00019 0.00677 0.00711 2.65537 R12 2.30730 0.00123 -0.00193 0.00203 0.00010 2.30740 R13 6.58349 0.00106 0.14838 0.08002 0.22800 6.81149 R14 5.69786 0.00519 0.09099 0.08016 0.17118 5.86904 R15 2.74849 -0.00061 -0.00005 0.00256 0.00249 2.75098 R16 2.08588 0.00039 -0.00021 0.00121 0.00100 2.08688 R17 2.82430 0.00071 0.00111 0.00326 0.00427 2.82857 R18 2.56807 -0.00192 0.00075 -0.00880 -0.00796 2.56010 R19 2.07298 0.00054 0.00127 -0.00046 0.00081 2.07379 R20 2.75090 0.00003 0.00298 0.00283 0.00581 2.75671 R21 2.07349 -0.00026 0.00177 -0.00156 0.00036 2.07385 R22 2.08553 0.00038 -0.00114 0.00188 0.00074 2.08627 R23 2.82714 0.00162 -0.00193 0.00697 0.00515 2.83229 R24 2.11750 0.00090 -0.00066 0.00324 0.00258 2.12008 R25 2.12352 -0.00070 0.00070 -0.00263 -0.00192 2.12160 R26 2.88874 0.00022 -0.00001 -0.00157 -0.00158 2.88716 R27 2.12146 0.00048 -0.00172 0.00156 -0.00015 2.12130 R28 2.11828 -0.00001 0.00057 0.00039 0.00096 2.11924 A1 1.91605 -0.00018 -0.00173 0.00349 0.00179 1.91784 A2 2.34616 -0.00151 0.00019 -0.00396 -0.00371 2.34245 A3 1.18957 -0.00388 -0.01099 -0.00164 -0.01271 1.17686 A4 2.01858 0.00152 0.00216 0.00160 0.00330 2.02188 A5 1.76182 -0.00117 0.01139 -0.00317 0.00820 1.77003 A6 1.73061 0.00193 0.00736 0.01598 0.02332 1.75393 A7 1.84209 0.00105 0.00017 -0.00184 -0.00170 1.84039 A8 2.08423 -0.00246 -0.00805 -0.01443 -0.02238 2.06185 A9 2.07448 0.00183 0.00507 0.01404 0.01908 2.09356 A10 1.84578 -0.00093 -0.00044 0.00134 0.00075 1.84653 A11 2.08782 0.00124 -0.00126 0.00929 0.00786 2.09568 A12 2.06299 -0.00027 -0.00867 -0.00578 -0.01450 2.04849 A13 1.91682 0.00177 0.00016 0.00077 0.00078 1.91760 A14 2.33877 -0.00012 0.00059 0.00303 0.00329 2.34206 A15 2.02759 -0.00165 0.00011 -0.00386 -0.00408 2.02350 A16 1.89724 -0.00157 0.00147 -0.00405 -0.00284 1.89439 A17 1.91112 -0.01587 0.00000 0.00000 0.00000 1.91112 A18 2.04314 -0.00063 -0.00156 0.00507 0.00340 2.04653 A19 2.00065 0.00249 -0.00289 -0.00360 -0.00652 1.99413 A20 2.01994 0.00036 -0.00158 -0.00059 -0.00214 2.01780 A21 1.29996 -0.01071 -0.00514 -0.01327 -0.01852 1.28144 A22 1.70071 0.00058 0.00720 0.00616 0.01336 1.71407 A23 1.59818 0.00526 0.01570 0.00202 0.01764 1.61583 A24 2.02577 0.00048 -0.00013 -0.00106 -0.00114 2.02463 A25 2.09438 -0.00064 -0.00018 -0.00399 -0.00422 2.09017 A26 2.15696 -0.00034 0.00315 0.00465 0.00710 2.16406 A27 2.02335 -0.00039 -0.00082 -0.00036 -0.00152 2.02183 A28 2.15457 0.00087 0.00322 0.00664 0.00984 2.16441 A29 2.10107 -0.00064 -0.00090 -0.00540 -0.00645 2.09461 A30 1.91114 -0.01850 0.00000 0.00000 0.00000 1.91114 A31 2.05599 -0.00145 -0.00198 -0.00096 -0.00297 2.05302 A32 1.97259 0.00292 -0.00367 0.00202 -0.00173 1.97086 A33 2.01479 0.00098 -0.00080 0.00656 0.00574 2.02054 A34 1.89995 -0.00012 -0.00157 -0.00440 -0.00589 1.89406 A35 1.90785 0.00034 -0.00121 0.00343 0.00226 1.91011 A36 1.95022 -0.00063 0.00177 -0.00090 0.00065 1.95087 A37 1.87170 -0.00008 -0.00023 0.00074 0.00048 1.87218 A38 1.92294 -0.00025 0.00110 -0.00055 0.00064 1.92358 A39 1.90945 0.00076 0.00005 0.00176 0.00183 1.91128 A40 1.94731 -0.00052 -0.00165 -0.00311 -0.00476 1.94255 A41 1.87931 0.00048 0.00214 0.00596 0.00809 1.88739 A42 1.92625 0.00003 -0.00379 -0.00006 -0.00386 1.92239 A43 1.91972 -0.00062 0.00263 -0.00080 0.00183 1.92155 A44 1.91671 0.00068 0.00106 -0.00203 -0.00101 1.91569 A45 1.87274 -0.00005 -0.00026 0.00031 0.00006 1.87280 D1 -0.11343 0.00102 -0.00721 -0.00243 -0.00977 -0.12320 D2 2.27859 0.00251 -0.00746 0.00236 -0.00509 2.27350 D3 2.94803 -0.00186 0.00189 0.01670 0.01842 2.96644 D4 -0.94314 -0.00037 0.00164 0.02149 0.02310 -0.92004 D5 1.53064 -0.00152 0.00248 -0.00786 -0.00539 1.52525 D6 -2.36052 -0.00003 0.00223 -0.00307 -0.00071 -2.36123 D7 0.09238 -0.00179 0.01616 -0.00550 0.01074 0.10312 D8 -2.98574 0.00063 0.00903 -0.02034 -0.01136 -2.99710 D9 -1.13875 0.00273 0.02432 -0.00303 0.02158 -1.11717 D10 0.61091 -0.00157 0.00082 0.00605 0.00699 0.61791 D11 -1.39737 -0.00177 0.00273 0.00885 0.01189 -1.38548 D12 2.71863 -0.00243 -0.00346 0.00302 -0.00058 2.71805 D13 2.47996 -0.00165 -0.00570 0.01083 0.00489 2.48485 D14 0.47168 -0.00186 -0.00379 0.01363 0.00979 0.48147 D15 -1.69550 -0.00251 -0.00998 0.00781 -0.00268 -1.69818 D16 -1.73421 0.00021 0.00168 0.01654 0.01842 -1.71579 D17 2.54069 0.00001 0.00359 0.01934 0.02332 2.56401 D18 0.37350 -0.00064 -0.00260 0.01351 0.01085 0.38435 D19 0.08853 -0.00023 -0.00386 0.00844 0.00468 0.09321 D20 2.47075 -0.00044 -0.01917 0.01048 -0.00875 2.46199 D21 -2.30852 0.00050 0.00308 0.01832 0.02154 -2.28698 D22 0.07369 0.00029 -0.01223 0.02035 0.00811 0.08180 D23 -0.03725 -0.00084 0.01386 -0.01238 0.00140 -0.03585 D24 3.10890 0.00041 -0.01383 0.00375 -0.01014 3.09877 D25 -2.43231 -0.00143 0.02530 -0.02212 0.00307 -2.42924 D26 0.71384 -0.00018 -0.00240 -0.00599 -0.00846 0.70538 D27 -0.03373 0.00149 -0.01871 0.01116 -0.00760 -0.04133 D28 3.10421 0.00050 0.00351 -0.00176 0.00161 3.10582 D29 1.41743 0.00221 0.00855 -0.01135 -0.00277 1.41466 D30 3.00207 -0.00245 0.01432 -0.01045 0.00393 3.00599 D31 -0.02553 0.00225 -0.00730 -0.00701 -0.01423 -0.03976 D32 -2.41517 0.00538 -0.00041 -0.01047 -0.01077 -2.42594 D33 -0.83054 0.00071 0.00536 -0.00957 -0.00408 -0.83461 D34 2.42505 0.00541 -0.01626 -0.00613 -0.02224 2.40282 D35 -1.38101 -0.00132 0.00471 0.02013 0.02485 -1.35616 D36 2.86286 -0.00135 0.00657 0.01980 0.02634 2.88920 D37 0.74673 -0.00212 0.00617 0.01585 0.02206 0.76879 D38 1.07901 0.00138 -0.00411 0.02332 0.01928 1.09828 D39 -0.96031 0.00135 -0.00225 0.02300 0.02077 -0.93954 D40 -3.07644 0.00058 -0.00265 0.01904 0.01649 -3.05995 D41 1.33898 -0.00989 -0.01571 -0.01059 -0.02660 1.31238 D42 -1.70435 -0.00799 -0.03014 -0.02058 -0.05119 -1.75555 D43 0.00690 0.00175 -0.01340 0.00130 -0.01224 -0.00534 D44 -3.03643 0.00366 -0.02782 -0.00869 -0.03683 -3.07326 D45 3.02996 -0.00315 0.00871 -0.00292 0.00593 3.03589 D46 -0.01337 -0.00124 -0.00572 -0.01291 -0.01866 -0.03203 D47 -3.00818 0.00028 0.00522 0.01375 0.01906 -2.98912 D48 0.85366 -0.00332 0.01395 0.00131 0.01532 0.86898 D49 0.03838 -0.00148 0.01952 0.02414 0.04357 0.08195 D50 -2.38296 -0.00507 0.02825 0.01169 0.03983 -2.34313 D51 -0.86607 0.00217 -0.00217 0.00714 0.00499 -0.86108 D52 1.24208 0.00141 0.00146 0.00814 0.00960 1.25168 D53 -3.00217 0.00164 0.00032 0.01192 0.01222 -2.98995 D54 2.97798 -0.00026 0.00679 -0.00179 0.00502 2.98299 D55 -1.19706 -0.00102 0.01042 -0.00079 0.00963 -1.18743 D56 0.84187 -0.00079 0.00929 0.00299 0.01225 0.85412 D57 0.07999 0.00020 -0.00581 -0.01477 -0.02063 0.05936 D58 -2.00438 0.00034 -0.00916 -0.01971 -0.02890 -2.03328 D59 2.22157 0.00036 -0.01103 -0.01839 -0.02946 2.19211 D60 2.19444 -0.00054 -0.00587 -0.02132 -0.02722 2.16722 D61 0.11007 -0.00040 -0.00922 -0.02627 -0.03549 0.07458 D62 -1.94717 -0.00038 -0.01109 -0.02495 -0.03605 -1.98322 D63 -2.03521 -0.00033 -0.00547 -0.01969 -0.02516 -2.06037 D64 2.16360 -0.00019 -0.00882 -0.02463 -0.03343 2.13017 D65 0.10636 -0.00017 -0.01069 -0.02332 -0.03399 0.07238 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.128039 0.001800 NO RMS Displacement 0.024829 0.001200 NO Predicted change in Energy=-4.608382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774599 -0.893232 2.188151 2 6 0 -0.322353 -0.612148 2.002988 3 6 0 -0.208954 0.858691 1.960571 4 6 0 -1.573991 1.379472 2.253975 5 1 0 0.396971 -1.200424 2.586305 6 1 0 0.637954 1.359540 2.447937 7 8 0 -2.469392 0.308550 2.414767 8 8 0 -2.459336 -1.902622 2.138717 9 8 0 -2.049031 2.496838 2.383304 10 6 0 0.057035 -1.270911 0.153098 11 6 0 -1.066823 -0.624350 -0.508815 12 6 0 -1.025318 0.728639 -0.563943 13 6 0 0.138100 1.354848 0.054426 14 1 0 -0.016335 -2.358955 0.327224 15 1 0 -1.920990 -1.226142 -0.844285 16 1 0 -1.829771 1.351192 -0.975821 17 1 0 0.133144 2.453920 0.158564 18 6 0 1.398651 -0.775331 -0.288402 19 1 0 1.640010 -1.237355 -1.281850 20 1 0 2.181958 -1.119728 0.438425 21 6 0 1.433891 0.748537 -0.392417 22 1 0 1.616446 1.058447 -1.455779 23 1 0 2.280992 1.151065 0.222443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490742 0.000000 3 C 2.360566 1.475814 0.000000 4 C 2.282490 2.365617 1.490176 0.000000 5 H 2.229037 1.097156 2.235765 3.263586 0.000000 6 H 3.311025 2.237794 1.098011 2.220522 2.575002 7 O 1.406546 2.372135 2.370344 1.405159 3.243834 8 O 1.220728 2.500089 3.566624 3.401362 2.975215 9 O 3.406754 3.576570 2.499622 1.221022 4.437778 10 C 2.763868 1.999999 2.805871 3.754792 2.457849 11 C 2.801226 2.619835 3.005530 3.450439 3.471933 12 C 3.281145 2.980102 2.656414 2.943686 3.958314 13 C 3.642124 2.806775 2.000001 2.787450 3.606499 14 H 2.950065 2.439911 3.613609 4.484919 2.572248 15 H 3.054166 3.322588 3.891634 4.063108 4.140356 16 H 3.879588 3.873025 3.389986 3.240032 4.915065 17 H 4.354553 3.606959 2.430846 2.908521 4.395197 18 C 4.027000 2.870358 3.211278 4.465810 3.073761 19 H 4.880459 3.877101 4.280814 5.447903 4.063143 20 H 4.332111 2.996175 3.456520 4.863062 2.793936 21 C 4.432736 3.267082 2.871868 4.055715 3.707619 22 H 5.346631 4.302662 3.878587 4.903491 4.788326 23 H 4.948836 3.613401 3.050639 4.363506 3.829736 6 7 8 9 10 6 H 0.000000 7 O 3.280439 0.000000 8 O 4.508938 2.228359 0.000000 9 O 2.918478 2.228519 4.425315 0.000000 10 C 3.538789 3.740679 3.267089 4.858525 0.000000 11 C 3.947716 3.374142 3.253075 4.367023 1.455757 12 C 3.497990 3.336846 4.035383 3.586193 2.384080 13 C 2.445152 3.669464 4.658546 3.392839 2.628862 14 H 4.330441 4.182213 3.075386 5.651375 1.104329 15 H 4.906391 3.643823 3.105760 4.928925 2.215708 16 H 4.220410 3.604484 4.547967 3.555883 3.421977 17 H 2.587224 4.057864 5.442557 3.116600 3.725613 18 C 3.553011 4.841867 4.695291 5.452671 1.496815 19 H 4.653954 5.739511 5.380288 6.402075 2.136822 20 H 3.545258 5.251758 5.004551 5.896047 2.149317 21 C 3.012383 4.827990 5.347196 4.784551 2.504294 22 H 4.035728 5.677812 6.188727 5.499386 3.232052 23 H 2.774141 5.299270 5.955487 5.022900 3.288884 11 12 13 14 15 11 C 0.000000 12 C 1.354747 0.000000 13 C 2.384597 1.458787 0.000000 14 H 2.193477 3.368302 3.727009 0.000000 15 H 1.097404 2.168407 3.421848 2.506672 0.000000 16 H 2.168629 1.097434 2.221248 4.330320 2.582300 17 H 3.370618 2.200147 1.104006 4.818149 4.332209 18 C 2.479907 2.865916 2.498836 2.211118 3.395916 19 H 2.881024 3.388878 3.280378 2.567214 3.587799 20 H 3.420123 3.835078 3.232388 2.525973 4.300099 21 C 2.855159 2.465263 1.498784 3.503933 3.919026 22 H 3.305825 2.807679 2.134029 4.186133 4.255200 23 H 3.859365 3.424695 2.159107 4.196300 4.944257 16 17 18 19 20 16 H 0.000000 17 H 2.521087 0.000000 18 C 3.926494 3.497049 0.000000 19 H 4.339771 4.239216 1.121900 0.000000 20 H 4.919300 4.128792 1.122701 1.807454 0.000000 21 C 3.369724 2.214464 1.527821 2.185713 2.177227 22 H 3.491772 2.598776 2.184708 2.302502 2.941473 23 H 4.286521 2.512919 2.179563 2.894531 2.283190 21 22 23 21 C 0.000000 22 H 1.122546 0.000000 23 H 1.121456 1.807383 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 -1.424985 1.171198 -0.245539 2 6 0 -0.266321 0.686259 -1.048437 3 6 0 -0.312241 -0.785901 -0.955353 4 6 0 -1.565589 -1.106764 -0.215902 5 1 0 -0.068012 1.168172 -2.013935 6 1 0 -0.072605 -1.400471 -1.833139 7 8 0 -2.215169 0.080890 0.160921 8 8 0 -1.785519 2.267421 0.152566 9 8 0 -2.120311 -2.144993 0.108537 10 6 0 1.325122 1.279059 0.007921 11 6 0 0.876886 0.796648 1.306224 12 6 0 0.799437 -0.548687 1.445571 13 6 0 1.169606 -1.331894 0.271850 14 1 0 1.270894 2.367006 -0.173666 15 1 0 0.540693 1.512615 2.066921 16 1 0 0.419884 -1.051942 2.343923 17 1 0 0.978298 -2.418821 0.300471 18 6 0 2.551949 0.596749 -0.511506 19 1 0 3.445765 1.016912 0.020672 20 1 0 2.674617 0.828593 -1.603137 21 6 0 2.484450 -0.916988 -0.315851 22 1 0 3.299465 -1.252794 0.379198 23 1 0 2.649101 -1.433886 -1.297365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980212 0.8396956 0.6371135 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 467.8951940416 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) = -0.621796496385E-01 A.U. after 13 cycles Convg = 0.7141D-08 -V/T = 0.9987 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 0.000320264 -0.000630166 0.000259660 2 6 0.016818066 -0.011797928 -0.050910304 3 6 0.016492866 0.008015199 -0.048681106 4 6 0.001273879 0.000365922 0.000533130 5 1 -0.000174714 -0.000821182 -0.000410529 6 1 0.000006467 0.000166015 -0.000073203 7 8 -0.000277333 -0.000264337 -0.002274460 8 8 -0.000471628 -0.000932529 0.002977462 9 8 -0.000233035 0.000017863 -0.000115069 10 6 -0.017971963 0.007374071 0.040039520 11 6 -0.000350300 -0.000302795 -0.001165637 12 6 0.000750633 0.002187616 0.000241211 13 6 -0.017585900 -0.003895882 0.038578830 14 1 0.000236588 0.000041612 0.000200999 15 1 -0.000027659 -0.000038246 -0.000929564 16 1 -0.000190122 -0.000101199 0.000490555 17 1 0.000064653 -0.000012431 -0.000390849 18 6 0.001538225 0.004630570 0.011107603 19 1 -0.000358631 0.000117854 -0.000357633 20 1 -0.000048639 -0.000172470 -0.000532609 21 6 0.000572671 -0.004004888 0.011528269 22 1 -0.000112094 0.000021041 -0.000065970 23 1 -0.000272294 0.000036290 -0.000050306 ------------------------------------------------------------------- Cartesian Forces: Max 0.050910304 RMS 0.011940487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050448684 RMS 0.006879610 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -5.37D-04 DEPred=-4.61D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 3.42D-01 DXNew= 4.0363D+00 1.0269D+00 Trust test= 1.17D+00 RLast= 3.42D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00320 0.00899 0.01635 0.01967 0.02102 Eigenvalues --- 0.02352 0.02715 0.03081 0.03228 0.03694 Eigenvalues --- 0.03909 0.04334 0.04684 0.05697 0.05945 Eigenvalues --- 0.06044 0.06291 0.06666 0.08529 0.09359 Eigenvalues --- 0.09527 0.09706 0.10789 0.10840 0.11520 Eigenvalues --- 0.12023 0.12244 0.13801 0.14608 0.15311 Eigenvalues --- 0.16241 0.17852 0.18850 0.21075 0.23552 Eigenvalues --- 0.25007 0.29604 0.30232 0.30745 0.30840 Eigenvalues --- 0.30922 0.31091 0.33139 0.33351 0.33651 Eigenvalues --- 0.33681 0.34538 0.34776 0.34976 0.35753 Eigenvalues --- 0.38836 0.41378 0.41509 0.46081 0.50338 Eigenvalues --- 0.54230 0.64412 0.94555 1.125651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.71456516D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26825 -0.26825 Iteration 1 RMS(Cart)= 0.01469088 RMS(Int)= 0.00012097 Iteration 2 RMS(Cart)= 0.00013415 RMS(Int)= 0.00003444 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003444 Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000442 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000469 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000491 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81709 0.00507 0.00234 0.00014 0.00249 2.81959 R2 2.65799 -0.00093 0.00014 -0.00189 -0.00175 2.65623 R3 2.30684 -0.00024 0.00038 -0.00021 0.00017 2.30701 R4 5.29355 -0.01105 0.02156 0.01522 0.03688 5.33043 R5 2.78889 -0.00232 0.00002 -0.00225 -0.00221 2.78667 R6 2.07333 0.00011 0.00022 0.00074 0.00096 2.07429 R7 3.77945 -0.05045 0.00000 0.00000 0.00000 3.77945 R8 2.81602 0.00173 0.00120 -0.00165 -0.00045 2.81558 R9 2.07494 0.00005 0.00030 0.00060 0.00090 2.07584 R10 3.77945 -0.05004 0.00000 0.00000 0.00000 3.77945 R11 2.65537 0.00302 0.00191 0.00185 0.00377 2.65913 R12 2.30740 0.00009 0.00003 -0.00079 -0.00077 2.30663 R13 6.81149 0.00015 0.06116 0.02144 0.08252 6.89401 R14 5.86904 0.00485 0.04592 0.05039 0.09628 5.96531 R15 2.75098 -0.00064 0.00067 0.00288 0.00351 2.75449 R16 2.08688 -0.00003 0.00027 -0.00020 0.00007 2.08695 R17 2.82857 -0.00052 0.00114 -0.00035 0.00078 2.82935 R18 2.56010 0.00219 -0.00214 0.00651 0.00438 2.56449 R19 2.07379 0.00014 0.00022 0.00107 0.00129 2.07508 R20 2.75671 -0.00195 0.00156 -0.00072 0.00088 2.75759 R21 2.07385 -0.00016 0.00010 0.00072 0.00085 2.07470 R22 2.08627 -0.00005 0.00020 -0.00021 -0.00001 2.08626 R23 2.83229 -0.00053 0.00138 -0.00392 -0.00252 2.82977 R24 2.12008 0.00019 0.00069 0.00084 0.00153 2.12161 R25 2.12160 -0.00033 -0.00052 -0.00130 -0.00182 2.11978 R26 2.88716 0.00146 -0.00042 0.00255 0.00212 2.88928 R27 2.12130 0.00005 -0.00004 -0.00003 -0.00008 2.12123 R28 2.11924 -0.00022 0.00026 -0.00051 -0.00026 2.11899 A1 1.91784 -0.00053 0.00048 0.00049 0.00090 1.91875 A2 2.34245 -0.00132 -0.00100 -0.00078 -0.00173 2.34072 A3 1.17686 -0.00414 -0.00341 -0.00621 -0.00965 1.16721 A4 2.02188 0.00171 0.00089 0.00044 0.00122 2.02310 A5 1.77003 -0.00146 0.00220 -0.00837 -0.00613 1.76390 A6 1.75393 0.00186 0.00625 0.01437 0.02064 1.77457 A7 1.84039 0.00162 -0.00046 0.00168 0.00119 1.84158 A8 2.06185 -0.00145 -0.00600 -0.00892 -0.01486 2.04699 A9 2.09356 0.00024 0.00512 0.00331 0.00840 2.10196 A10 1.84653 -0.00146 0.00020 0.00006 0.00023 1.84676 A11 2.09568 0.00061 0.00211 0.00472 0.00684 2.10252 A12 2.04849 0.00092 -0.00389 -0.00016 -0.00406 2.04443 A13 1.91760 0.00180 0.00021 0.00045 0.00065 1.91825 A14 2.34206 -0.00068 0.00088 0.00171 0.00259 2.34465 A15 2.02350 -0.00111 -0.00110 -0.00212 -0.00322 2.02029 A16 1.89439 -0.00119 -0.00076 -0.00003 -0.00082 1.89357 A17 1.91112 -0.01577 0.00000 0.00000 0.00001 1.91113 A18 2.04653 -0.00068 0.00091 0.00307 0.00398 2.05051 A19 1.99413 0.00175 -0.00175 -0.00448 -0.00627 1.98786 A20 2.01780 0.00107 -0.00057 0.00041 -0.00013 2.01767 A21 1.28144 -0.01093 -0.00497 -0.00174 -0.00671 1.27474 A22 1.71407 0.00028 0.00358 0.00206 0.00560 1.71966 A23 1.61583 0.00582 0.00473 0.00039 0.00510 1.62093 A24 2.02463 0.00058 -0.00031 -0.00015 -0.00045 2.02418 A25 2.09017 -0.00020 -0.00113 -0.00287 -0.00398 2.08619 A26 2.16406 -0.00080 0.00191 0.00319 0.00501 2.16907 A27 2.02183 -0.00052 -0.00041 0.00033 -0.00018 2.02165 A28 2.16441 0.00043 0.00264 0.00234 0.00499 2.16940 A29 2.09461 -0.00003 -0.00173 -0.00252 -0.00427 2.09034 A30 1.91114 -0.01984 0.00000 0.00000 -0.00001 1.91114 A31 2.05302 -0.00112 -0.00080 -0.00419 -0.00502 2.04801 A32 1.97086 0.00250 -0.00046 -0.00203 -0.00254 1.96832 A33 2.02054 0.00081 0.00154 -0.00340 -0.00189 2.01865 A34 1.89406 0.00013 -0.00158 -0.00536 -0.00692 1.88715 A35 1.91011 0.00026 0.00061 0.00401 0.00462 1.91473 A36 1.95087 -0.00071 0.00017 0.00036 0.00043 1.95130 A37 1.87218 -0.00009 0.00013 0.00017 0.00031 1.87248 A38 1.92358 -0.00037 0.00017 -0.00345 -0.00327 1.92031 A39 1.91128 0.00080 0.00049 0.00423 0.00473 1.91601 A40 1.94255 0.00076 -0.00128 0.00266 0.00133 1.94388 A41 1.88739 -0.00040 0.00217 -0.00231 -0.00013 1.88727 A42 1.92239 -0.00024 -0.00104 -0.00120 -0.00222 1.92017 A43 1.92155 -0.00069 0.00049 -0.00166 -0.00115 1.92040 A44 1.91569 0.00038 -0.00027 0.00212 0.00184 1.91754 A45 1.87280 0.00014 0.00001 0.00022 0.00023 1.87302 D1 -0.12320 0.00169 -0.00262 0.02021 0.01756 -0.10564 D2 2.27350 0.00238 -0.00136 0.01820 0.01686 2.29036 D3 2.96644 -0.00191 0.00494 0.02401 0.02891 2.99536 D4 -0.92004 -0.00121 0.00620 0.02201 0.02821 -0.89183 D5 1.52525 -0.00113 -0.00145 0.00849 0.00705 1.53230 D6 -2.36123 -0.00043 -0.00019 0.00649 0.00634 -2.35489 D7 0.10312 -0.00227 0.00288 -0.01894 -0.01603 0.08710 D8 -2.99710 0.00068 -0.00305 -0.02193 -0.02499 -3.02209 D9 -1.11717 0.00265 0.00579 -0.00975 -0.00389 -1.12106 D10 0.61791 -0.00161 0.00188 0.00604 0.00793 0.62584 D11 -1.38548 -0.00191 0.00319 0.00678 0.01004 -1.37544 D12 2.71805 -0.00234 -0.00016 0.00311 0.00292 2.72097 D13 2.48485 -0.00199 0.00131 0.00917 0.01048 2.49534 D14 0.48147 -0.00229 0.00263 0.00990 0.01259 0.49406 D15 -1.69818 -0.00273 -0.00072 0.00624 0.00547 -1.69272 D16 -1.71579 -0.00002 0.00494 0.01173 0.01673 -1.69907 D17 2.56401 -0.00032 0.00626 0.01247 0.01883 2.58284 D18 0.38435 -0.00075 0.00291 0.00880 0.01171 0.39606 D19 0.09321 -0.00083 0.00126 -0.01354 -0.01226 0.08096 D20 2.46199 -0.00045 -0.00235 -0.00900 -0.01136 2.45063 D21 -2.28698 -0.00068 0.00578 -0.00511 0.00073 -2.28625 D22 0.08180 -0.00030 0.00217 -0.00057 0.00163 0.08343 D23 -0.03585 -0.00047 0.00037 0.00286 0.00323 -0.03263 D24 3.09877 0.00055 -0.00272 0.00967 0.00694 3.10570 D25 -2.42924 -0.00071 0.00082 -0.00407 -0.00323 -2.43247 D26 0.70538 0.00031 -0.00227 0.00274 0.00048 0.70586 D27 -0.04133 0.00155 -0.00204 0.00987 0.00783 -0.03350 D28 3.10582 0.00074 0.00043 0.00443 0.00486 3.11068 D29 1.41466 0.00273 -0.00074 0.00205 0.00134 1.41600 D30 3.00599 -0.00238 0.00105 0.00362 0.00468 3.01067 D31 -0.03976 0.00230 -0.00382 0.00158 -0.00222 -0.04199 D32 -2.42594 0.00604 -0.00289 0.00080 -0.00204 -2.42798 D33 -0.83461 0.00092 -0.00109 0.00237 0.00130 -0.83331 D34 2.40282 0.00560 -0.00596 0.00034 -0.00560 2.39721 D35 -1.35616 -0.00123 0.00667 0.01686 0.02351 -1.33265 D36 2.88920 -0.00134 0.00707 0.01747 0.02452 2.91372 D37 0.76879 -0.00206 0.00592 0.00915 0.01506 0.78385 D38 1.09828 0.00129 0.00517 0.01678 0.02196 1.12025 D39 -0.93954 0.00118 0.00557 0.01738 0.02297 -0.91657 D40 -3.05995 0.00046 0.00442 0.00907 0.01351 -3.04644 D41 1.31238 -0.01041 -0.00714 -0.00928 -0.01647 1.29591 D42 -1.75555 -0.00846 -0.01373 -0.01146 -0.02531 -1.78085 D43 -0.00534 0.00161 -0.00328 -0.00830 -0.01160 -0.01694 D44 -3.07326 0.00356 -0.00988 -0.01048 -0.02044 -3.09370 D45 3.03589 -0.00325 0.00159 -0.00655 -0.00490 3.03100 D46 -0.03203 -0.00130 -0.00501 -0.00873 -0.01374 -0.04576 D47 -2.98912 -0.00040 0.00511 -0.00829 -0.00315 -2.99227 D48 0.86898 -0.00357 0.00411 0.00524 0.00937 0.87835 D49 0.08195 -0.00225 0.01169 -0.00599 0.00567 0.08762 D50 -2.34313 -0.00542 0.01068 0.00754 0.01819 -2.32494 D51 -0.86108 0.00208 0.00134 0.00543 0.00674 -0.85433 D52 1.25168 0.00144 0.00258 0.00351 0.00606 1.25774 D53 -2.98995 0.00124 0.00328 0.00177 0.00504 -2.98492 D54 2.98299 -0.00018 0.00135 0.01905 0.02038 3.00338 D55 -1.18743 -0.00082 0.00258 0.01713 0.01971 -1.16773 D56 0.85412 -0.00101 0.00329 0.01539 0.01868 0.87280 D57 0.05936 -0.00009 -0.00553 -0.01185 -0.01739 0.04197 D58 -2.03328 0.00037 -0.00775 -0.00958 -0.01733 -2.05061 D59 2.19211 0.00038 -0.00790 -0.01013 -0.01804 2.17407 D60 2.16722 -0.00065 -0.00730 -0.02075 -0.02806 2.13916 D61 0.07458 -0.00019 -0.00952 -0.01848 -0.02801 0.04657 D62 -1.98322 -0.00018 -0.00967 -0.01903 -0.02871 -2.01193 D63 -2.06037 -0.00049 -0.00675 -0.02004 -0.02679 -2.08717 D64 2.13017 -0.00004 -0.00897 -0.01777 -0.02674 2.10344 D65 0.07238 -0.00003 -0.00912 -0.01832 -0.02744 0.04494 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.083738 0.001800 NO RMS Displacement 0.014707 0.001200 NO Predicted change in Energy=-1.723281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771290 -0.895150 2.203328 2 6 0 -0.321808 -0.605534 1.999936 3 6 0 -0.214876 0.864738 1.961928 4 6 0 -1.581513 1.378964 2.258224 5 1 0 0.396268 -1.200455 2.578992 6 1 0 0.628439 1.374560 2.447289 7 8 0 -2.473437 0.302874 2.421255 8 8 0 -2.445586 -1.912653 2.183030 9 8 0 -2.064882 2.492492 2.385957 10 6 0 0.054533 -1.273026 0.152553 11 6 0 -1.066726 -0.622964 -0.514408 12 6 0 -1.017934 0.731873 -0.574977 13 6 0 0.140860 1.355240 0.055922 14 1 0 -0.018453 -2.360760 0.328989 15 1 0 -1.919046 -1.226888 -0.852969 16 1 0 -1.807879 1.360705 -1.006140 17 1 0 0.136408 2.455208 0.150105 18 6 0 1.395311 -0.778512 -0.294054 19 1 0 1.616704 -1.228468 -1.298545 20 1 0 2.186689 -1.139141 0.414441 21 6 0 1.436985 0.747263 -0.383140 22 1 0 1.631157 1.065427 -1.441955 23 1 0 2.278335 1.142745 0.243824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492061 0.000000 3 C 2.361758 1.474645 0.000000 4 C 2.282679 2.364699 1.489939 0.000000 5 H 2.220955 1.097666 2.240376 3.266177 0.000000 6 H 3.312069 2.241398 1.098488 2.218029 2.588812 7 O 1.405618 2.373230 2.372292 1.407152 3.243467 8 O 1.220820 2.500504 3.569153 3.403972 2.956374 9 O 3.405241 3.575624 2.500381 1.220617 4.442114 10 C 2.771659 2.000000 2.813619 3.760791 2.451460 11 C 2.820742 2.622429 3.011834 3.458354 3.470299 12 C 3.306619 2.983861 2.664290 2.960301 3.959972 13 C 3.651291 2.799622 2.000000 2.795938 3.600374 14 H 2.955266 2.442316 3.620622 4.488947 2.565310 15 H 3.077796 3.328110 3.899069 4.072336 4.140016 16 H 3.923124 3.887286 3.404859 3.272254 4.926558 17 H 4.368059 3.605548 2.436329 2.924675 4.396691 18 C 4.034586 2.870680 3.222177 4.475524 3.070915 19 H 4.883924 3.876319 4.285660 5.447743 4.065162 20 H 4.350316 3.015143 3.489665 4.892825 2.809742 21 C 4.436256 3.256142 2.870852 4.060442 3.694716 22 H 5.358040 4.295671 3.877439 4.910283 4.777781 23 H 4.938839 3.591817 3.040604 4.360280 3.806018 6 7 8 9 10 6 H 0.000000 7 O 3.281893 0.000000 8 O 4.508352 2.228472 0.000000 9 O 2.916764 2.227688 4.426220 0.000000 10 C 3.550337 3.744475 3.283679 4.864066 0.000000 11 C 3.954154 3.384395 3.292526 4.372014 1.457614 12 C 3.501097 3.358562 4.079009 3.600419 2.387279 13 C 2.440644 3.679242 4.679040 3.404072 2.631458 14 H 4.342612 4.183236 3.086947 5.654471 1.104365 15 H 4.914154 3.656236 3.156708 4.934136 2.215449 16 H 4.226347 3.648151 4.614363 3.585152 3.427489 17 H 2.585914 4.074550 5.466049 3.137850 3.729134 18 C 3.569142 4.848660 4.709003 5.463961 1.497227 19 H 4.667300 5.736826 5.393669 6.401186 2.132616 20 H 3.588775 5.274797 5.018386 5.928869 2.152348 21 C 3.009747 4.832547 5.360480 4.793412 2.505935 22 H 4.028303 5.688020 6.215248 5.509095 3.239840 23 H 2.762454 5.293952 5.950748 5.027334 3.284749 11 12 13 14 15 11 C 0.000000 12 C 1.357067 0.000000 13 C 2.386804 1.459254 0.000000 14 H 2.197756 3.373499 3.729424 0.000000 15 H 1.098088 2.173943 3.425884 2.508973 0.000000 16 H 2.173948 1.097882 2.219367 4.339806 2.594505 17 H 3.371091 2.197302 1.104002 4.821777 4.334614 18 C 2.476768 2.860757 2.499806 2.211429 3.390927 19 H 2.860472 3.362708 3.269288 2.569958 3.563715 20 H 3.422559 3.840475 3.245904 2.522361 4.297800 21 C 2.857153 2.462451 1.497449 3.505029 3.921856 22 H 3.315054 2.807239 2.132747 4.194784 4.266797 23 H 3.857730 3.421205 2.156215 4.190111 4.943291 16 17 18 19 20 16 H 0.000000 17 H 2.512984 0.000000 18 C 3.917109 3.498437 0.000000 19 H 4.303148 4.226031 1.122710 0.000000 20 H 4.921774 4.146429 1.121739 1.807535 0.000000 21 C 3.360593 2.211997 1.528942 2.184898 2.180989 22 H 3.479094 2.588517 2.184814 2.298419 2.935123 23 H 4.278676 2.513802 2.181805 2.905049 2.290090 21 22 23 21 C 0.000000 22 H 1.122506 0.000000 23 H 1.121321 1.807393 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 -1.434187 1.169141 -0.239844 2 6 0 -0.267912 0.686976 -1.035812 3 6 0 -0.316343 -0.784641 -0.954730 4 6 0 -1.568010 -1.109472 -0.214641 5 1 0 -0.072519 1.184888 -1.994340 6 1 0 -0.080579 -1.398962 -1.834332 7 8 0 -2.218277 0.077307 0.171086 8 8 0 -1.807789 2.267432 0.140393 9 8 0 -2.122641 -2.147465 0.109179 10 6 0 1.322973 1.284545 0.018700 11 6 0 0.886637 0.785204 1.316740 12 6 0 0.822907 -0.564416 1.443614 13 6 0 1.179177 -1.332334 0.255003 14 1 0 1.263176 2.373551 -0.154824 15 1 0 0.554958 1.495067 2.086077 16 1 0 0.471679 -1.085241 2.344017 17 1 0 0.998487 -2.421121 0.281739 18 6 0 2.552768 0.612051 -0.507651 19 1 0 3.439047 1.020965 0.047125 20 1 0 2.690101 0.868941 -1.590908 21 6 0 2.485389 -0.906229 -0.340478 22 1 0 3.308927 -1.255293 0.337726 23 1 0 2.635983 -1.405930 -1.332940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967513 0.8353498 0.6342313 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 467.4681746198 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) = -0.623979289243E-01 A.U. after 12 cycles Convg = 0.6306D-08 -V/T = 0.9987 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 0.000753212 -0.000357153 -0.000202478 2 6 0.015838348 -0.014158511 -0.049475467 3 6 0.017028336 0.008441890 -0.049692141 4 6 -0.000087769 -0.000931454 -0.000250750 5 1 0.000481325 0.000060875 -0.000394428 6 1 -0.000015715 -0.000479014 0.000018304 7 8 0.001019284 0.000552762 -0.002054735 8 8 -0.000455517 -0.000769616 0.002475043 9 8 -0.000119429 0.000663858 0.000050020 10 6 -0.018919724 0.009895890 0.039999250 11 6 0.000452814 0.001622974 -0.000869386 12 6 0.000386503 -0.001139298 0.000773622 13 6 -0.018996022 -0.003630469 0.037742712 14 1 -0.000048794 0.000345357 0.000209890 15 1 0.000284147 0.000794615 -0.000913509 16 1 -0.000410566 -0.000845401 0.001025270 17 1 0.000125356 0.000079258 0.000216297 18 6 0.001147166 0.004867691 0.009868010 19 1 0.000018656 0.000192285 -0.000078662 20 1 -0.000003830 0.000090363 -0.000153990 21 6 0.001541234 -0.005094235 0.011854094 22 1 -0.000016943 -0.000001478 -0.000114517 23 1 -0.000002071 -0.000201188 -0.000032448 ------------------------------------------------------------------- Cartesian Forces: Max 0.049692141 RMS 0.011978246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050746602 RMS 0.006929596 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -2.18D-04 DEPred=-1.72D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.0363D+00 5.6353D-01 Trust test= 1.27D+00 RLast= 1.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.00773 0.01546 0.01994 0.02114 Eigenvalues --- 0.02326 0.02679 0.02997 0.03214 0.03691 Eigenvalues --- 0.03907 0.03984 0.04622 0.05698 0.05701 Eigenvalues --- 0.05980 0.06303 0.06668 0.08564 0.09375 Eigenvalues --- 0.09554 0.09722 0.10792 0.10848 0.11484 Eigenvalues --- 0.12185 0.12716 0.13814 0.14480 0.15476 Eigenvalues --- 0.16635 0.18358 0.18940 0.21502 0.23556 Eigenvalues --- 0.25269 0.29587 0.30229 0.30755 0.30837 Eigenvalues --- 0.30938 0.31065 0.33100 0.33332 0.33648 Eigenvalues --- 0.33793 0.34626 0.34842 0.35069 0.35870 Eigenvalues --- 0.39239 0.41510 0.41742 0.46129 0.50405 Eigenvalues --- 0.56942 0.67069 0.94665 1.122711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.58377258D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21006 0.00805 -0.21811 Iteration 1 RMS(Cart)= 0.01485626 RMS(Int)= 0.00012245 Iteration 2 RMS(Cart)= 0.00013869 RMS(Int)= 0.00004081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004081 Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000736 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000786 Iteration 5 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000828 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000863 Iteration 7 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000891 Iteration 8 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81959 0.00429 0.00243 0.00002 0.00249 2.82208 R2 2.65623 -0.00089 -0.00025 -0.00122 -0.00147 2.65476 R3 2.30701 -0.00041 0.00034 0.00037 0.00071 2.30773 R4 5.33043 -0.01085 0.02528 0.00724 0.03260 5.36303 R5 2.78667 -0.00248 -0.00045 -0.00150 -0.00193 2.78474 R6 2.07429 0.00007 0.00038 0.00041 0.00079 2.07508 R7 3.77945 -0.05075 0.00000 0.00000 0.00000 3.77945 R8 2.81558 0.00192 0.00088 -0.00141 -0.00053 2.81504 R9 2.07584 -0.00023 0.00043 -0.00046 -0.00003 2.07581 R10 3.77945 -0.05023 0.00000 0.00000 0.00000 3.77945 R11 2.65913 0.00205 0.00234 0.00057 0.00292 2.66205 R12 2.30663 0.00066 -0.00014 0.00027 0.00013 2.30676 R13 6.89401 -0.00056 0.06706 -0.02619 0.04077 6.93478 R14 5.96531 0.00491 0.05756 0.03288 0.09043 6.05575 R15 2.75449 -0.00237 0.00128 -0.00165 -0.00041 2.75408 R16 2.08695 -0.00030 0.00023 -0.00089 -0.00066 2.08629 R17 2.82935 -0.00047 0.00109 -0.00085 0.00022 2.82957 R18 2.56449 -0.00152 -0.00082 -0.00278 -0.00358 2.56090 R19 2.07508 -0.00061 0.00045 -0.00057 -0.00012 2.07496 R20 2.75759 -0.00192 0.00145 -0.00074 0.00076 2.75835 R21 2.07470 -0.00037 0.00026 -0.00002 0.00028 2.07498 R22 2.08626 0.00010 0.00016 0.00016 0.00032 2.08658 R23 2.82977 0.00046 0.00059 -0.00197 -0.00136 2.82841 R24 2.12161 0.00000 0.00088 0.00036 0.00124 2.12286 R25 2.11978 -0.00013 -0.00080 -0.00092 -0.00172 2.11806 R26 2.88928 0.00010 0.00010 -0.00066 -0.00058 2.88871 R27 2.12123 0.00010 -0.00005 0.00026 0.00021 2.12144 R28 2.11899 -0.00009 0.00016 -0.00049 -0.00033 2.11865 A1 1.91875 -0.00045 0.00058 -0.00092 -0.00044 1.91831 A2 2.34072 -0.00147 -0.00117 -0.00078 -0.00195 2.33877 A3 1.16721 -0.00374 -0.00480 -0.00135 -0.00619 1.16102 A4 2.02310 0.00181 0.00098 0.00184 0.00272 2.02582 A5 1.76390 -0.00178 0.00050 -0.01364 -0.01308 1.75082 A6 1.77457 0.00181 0.00942 0.01417 0.02364 1.79821 A7 1.84158 0.00147 -0.00012 0.00122 0.00110 1.84268 A8 2.04699 -0.00056 -0.00800 -0.00055 -0.00850 2.03849 A9 2.10196 -0.00018 0.00593 0.00083 0.00674 2.10870 A10 1.84676 -0.00143 0.00021 0.00056 0.00073 1.84749 A11 2.10252 0.00003 0.00315 -0.00089 0.00227 2.10479 A12 2.04443 0.00130 -0.00402 0.00197 -0.00205 2.04238 A13 1.91825 0.00163 0.00031 -0.00082 -0.00053 1.91772 A14 2.34465 -0.00099 0.00126 0.00064 0.00190 2.34655 A15 2.02029 -0.00064 -0.00157 0.00018 -0.00139 2.01889 A16 1.89357 -0.00108 -0.00079 0.00144 0.00066 1.89423 A17 1.91113 -0.01596 0.00000 0.00000 0.00000 1.91113 A18 2.05051 -0.00117 0.00158 0.00148 0.00305 2.05356 A19 1.98786 0.00267 -0.00274 -0.00045 -0.00323 1.98462 A20 2.01767 0.00073 -0.00049 0.00082 0.00039 2.01806 A21 1.27474 -0.01148 -0.00545 -0.00388 -0.00932 1.26541 A22 1.71966 0.00066 0.00409 0.00167 0.00567 1.72534 A23 1.62093 0.00583 0.00492 -0.00491 0.00001 1.62095 A24 2.02418 0.00066 -0.00034 -0.00084 -0.00116 2.02302 A25 2.08619 0.00017 -0.00176 0.00044 -0.00131 2.08488 A26 2.16907 -0.00124 0.00260 -0.00029 0.00223 2.17130 A27 2.02165 -0.00050 -0.00037 0.00133 0.00083 2.02248 A28 2.16940 -0.00016 0.00319 -0.00221 0.00100 2.17039 A29 2.09034 0.00054 -0.00231 0.00083 -0.00149 2.08885 A30 1.91114 -0.02036 0.00000 0.00000 0.00000 1.91114 A31 2.04801 -0.00097 -0.00170 0.00111 -0.00060 2.04740 A32 1.96832 0.00299 -0.00091 0.00380 0.00286 1.97118 A33 2.01865 0.00064 0.00086 -0.00033 0.00053 2.01918 A34 1.88715 0.00045 -0.00274 -0.00130 -0.00401 1.88314 A35 1.91473 0.00040 0.00146 0.00260 0.00409 1.91882 A36 1.95130 -0.00108 0.00023 -0.00077 -0.00069 1.95062 A37 1.87248 -0.00011 0.00017 0.00047 0.00064 1.87312 A38 1.92031 -0.00027 -0.00055 -0.00218 -0.00270 1.91761 A39 1.91601 0.00065 0.00139 0.00121 0.00261 1.91862 A40 1.94388 -0.00010 -0.00076 0.00062 -0.00023 1.94365 A41 1.88727 0.00001 0.00174 -0.00080 0.00097 1.88824 A42 1.92017 0.00016 -0.00131 0.00053 -0.00076 1.91941 A43 1.92040 -0.00057 0.00016 -0.00051 -0.00032 1.92009 A44 1.91754 0.00047 0.00017 -0.00031 -0.00014 1.91740 A45 1.87302 0.00003 0.00006 0.00045 0.00050 1.87353 D1 -0.10564 0.00121 0.00156 0.01322 0.01474 -0.09090 D2 2.29036 0.00196 0.00243 0.01522 0.01767 2.30804 D3 2.99536 -0.00222 0.01009 0.01779 0.02782 3.02317 D4 -0.89183 -0.00146 0.01097 0.01979 0.03075 -0.86107 D5 1.53230 -0.00188 0.00030 -0.00238 -0.00208 1.53022 D6 -2.35489 -0.00113 0.00118 -0.00038 0.00085 -2.35403 D7 0.08710 -0.00176 -0.00102 -0.01202 -0.01300 0.07410 D8 -3.02209 0.00105 -0.00773 -0.01561 -0.02337 -3.04546 D9 -1.12106 0.00281 0.00389 -0.00623 -0.00225 -1.12331 D10 0.62584 -0.00214 0.00319 0.00589 0.00910 0.63494 D11 -1.37544 -0.00237 0.00470 0.00731 0.01210 -1.36333 D12 2.72097 -0.00248 0.00049 0.00840 0.00885 2.72982 D13 2.49534 -0.00222 0.00327 0.01006 0.01336 2.50870 D14 0.49406 -0.00245 0.00478 0.01148 0.01636 0.51042 D15 -1.69272 -0.00256 0.00056 0.01257 0.01311 -1.67961 D16 -1.69907 -0.00026 0.00753 0.01213 0.01970 -1.67937 D17 2.58284 -0.00049 0.00904 0.01355 0.02270 2.60554 D18 0.39606 -0.00061 0.00483 0.01464 0.01945 0.41551 D19 0.08096 -0.00049 -0.00155 -0.00903 -0.01054 0.07042 D20 2.45063 -0.00008 -0.00430 -0.00627 -0.01057 2.44007 D21 -2.28625 -0.00112 0.00485 -0.01040 -0.00549 -2.29173 D22 0.08343 -0.00071 0.00211 -0.00764 -0.00551 0.07792 D23 -0.03263 -0.00053 0.00098 0.00231 0.00327 -0.02936 D24 3.10570 0.00019 -0.00075 -0.00014 -0.00092 3.10479 D25 -2.43247 -0.00032 -0.00001 0.00111 0.00112 -2.43136 D26 0.70586 0.00039 -0.00174 -0.00133 -0.00307 0.70279 D27 -0.03350 0.00131 -0.00001 0.00594 0.00592 -0.02758 D28 3.11068 0.00075 0.00137 0.00788 0.00923 3.11991 D29 1.41600 0.00226 -0.00032 -0.00697 -0.00722 1.40878 D30 3.01067 -0.00269 0.00184 -0.00666 -0.00481 3.00586 D31 -0.04199 0.00222 -0.00357 0.00147 -0.00209 -0.04408 D32 -2.42798 0.00553 -0.00278 -0.00422 -0.00689 -2.43488 D33 -0.83331 0.00058 -0.00062 -0.00392 -0.00448 -0.83779 D34 2.39721 0.00549 -0.00603 0.00422 -0.00176 2.39545 D35 -1.33265 -0.00120 0.01036 0.01150 0.02185 -1.31080 D36 2.91372 -0.00154 0.01090 0.01025 0.02113 2.93484 D37 0.78385 -0.00192 0.00797 0.00743 0.01540 0.79925 D38 1.12025 0.00119 0.00882 0.01448 0.02332 1.14357 D39 -0.91657 0.00085 0.00936 0.01323 0.02260 -0.89397 D40 -3.04644 0.00047 0.00643 0.01041 0.01688 -3.02957 D41 1.29591 -0.01080 -0.00926 0.00048 -0.00886 1.28705 D42 -1.78085 -0.00868 -0.01648 0.00146 -0.01516 -1.79601 D43 -0.01694 0.00165 -0.00511 0.00405 -0.00108 -0.01802 D44 -3.09370 0.00377 -0.01233 0.00503 -0.00738 -3.10108 D45 3.03100 -0.00343 0.00026 -0.00448 -0.00417 3.02683 D46 -0.04576 -0.00131 -0.00696 -0.00350 -0.01047 -0.05623 D47 -2.99227 0.00006 0.00349 -0.00128 0.00224 -2.99003 D48 0.87835 -0.00355 0.00531 -0.00682 -0.00149 0.87686 D49 0.08762 -0.00198 0.01069 -0.00234 0.00832 0.09594 D50 -2.32494 -0.00559 0.01251 -0.00787 0.00459 -2.32035 D51 -0.85433 0.00246 0.00250 0.01053 0.01301 -0.84133 D52 1.25774 0.00170 0.00337 0.00976 0.01311 1.27085 D53 -2.98492 0.00183 0.00372 0.01014 0.01385 -2.97106 D54 3.00338 -0.00035 0.00538 0.00450 0.00986 3.01324 D55 -1.16773 -0.00112 0.00624 0.00373 0.00996 -1.15776 D56 0.87280 -0.00099 0.00660 0.00411 0.01071 0.88351 D57 0.04197 -0.00012 -0.00815 -0.01017 -0.01831 0.02366 D58 -2.05061 0.00031 -0.00995 -0.00923 -0.01917 -2.06979 D59 2.17407 0.00033 -0.01021 -0.00929 -0.01952 2.15455 D60 2.13916 -0.00045 -0.01183 -0.01378 -0.02561 2.11355 D61 0.04657 -0.00002 -0.01362 -0.01285 -0.02647 0.02010 D62 -2.01193 0.00001 -0.01389 -0.01290 -0.02681 -2.03874 D63 -2.08717 -0.00036 -0.01112 -0.01378 -0.02488 -2.11205 D64 2.10344 0.00007 -0.01291 -0.01285 -0.02574 2.07769 D65 0.04494 0.00010 -0.01318 -0.01291 -0.02609 0.01885 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.083425 0.001800 NO RMS Displacement 0.014898 0.001200 NO Predicted change in Energy=-1.294483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764460 -0.901308 2.216701 2 6 0 -0.318162 -0.599466 1.999235 3 6 0 -0.222441 0.870480 1.958523 4 6 0 -1.592678 1.375792 2.252104 5 1 0 0.403654 -1.194542 2.574258 6 1 0 0.615446 1.389830 2.443144 7 8 0 -2.476883 0.292188 2.420661 8 8 0 -2.424407 -1.928771 2.227176 9 8 0 -2.085799 2.485303 2.378137 10 6 0 0.048834 -1.269581 0.150922 11 6 0 -1.067964 -0.616076 -0.519671 12 6 0 -1.012446 0.736573 -0.580884 13 6 0 0.146875 1.356015 0.053828 14 1 0 -0.027805 -2.355601 0.334049 15 1 0 -1.922216 -1.217882 -0.856923 16 1 0 -1.794645 1.369574 -1.020368 17 1 0 0.145047 2.456120 0.148465 18 6 0 1.390767 -0.782024 -0.300231 19 1 0 1.594907 -1.221544 -1.313692 20 1 0 2.187032 -1.158094 0.393160 21 6 0 1.443483 0.743853 -0.375429 22 1 0 1.652918 1.069581 -1.429142 23 1 0 2.279204 1.128120 0.265564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493378 0.000000 3 C 2.362988 1.473622 0.000000 4 C 2.283844 2.364314 1.489657 0.000000 5 H 2.216879 1.098083 2.243979 3.270434 0.000000 6 H 3.311275 2.241870 1.098470 2.216417 2.596348 7 O 1.404841 2.373336 2.372868 1.408697 3.245220 8 O 1.221196 2.501055 3.571643 3.407716 2.942361 9 O 3.405650 3.575460 2.501166 1.220683 4.447145 10 C 2.773284 2.000000 2.814404 3.755999 2.450324 11 C 2.837991 2.628186 3.011013 3.453347 3.474576 12 C 3.327861 2.987314 2.662823 2.961603 3.960993 13 C 3.664250 2.797279 2.000000 2.803365 3.594974 14 H 2.945390 2.437449 3.617236 4.477841 2.559835 15 H 3.093909 3.333626 3.895796 4.062239 4.145265 16 H 3.954292 3.895526 3.405100 3.278704 4.932397 17 H 4.381340 3.602294 2.434258 2.934637 4.390749 18 C 4.037900 2.870768 3.230353 4.480126 3.067124 19 H 4.883807 3.875861 4.287972 5.442587 4.066444 20 H 4.359533 3.027794 3.517248 4.915532 2.817615 21 C 4.440337 3.247603 2.870308 4.064671 3.679575 22 H 5.371689 4.292393 3.877226 4.917238 4.765933 23 H 4.927142 3.568820 3.031619 4.358802 3.773925 6 7 8 9 10 6 H 0.000000 7 O 3.281436 0.000000 8 O 4.505603 2.229988 0.000000 9 O 2.915650 2.228118 4.429615 0.000000 10 C 3.556374 3.737658 3.295798 4.859661 0.000000 11 C 3.954213 3.384605 3.332908 4.364841 1.457395 12 C 3.495930 3.369173 4.121031 3.600826 2.384640 13 C 2.435063 3.690222 4.703696 3.415046 2.629219 14 H 4.346298 4.166860 3.083799 5.643402 1.104015 15 H 4.912263 3.651099 3.204564 4.919954 2.214376 16 H 4.219581 3.669726 4.671426 3.588796 3.425708 17 H 2.573674 4.089009 5.490938 3.154198 3.726944 18 C 3.583878 4.849320 4.717878 5.471343 1.497343 19 H 4.678935 5.728547 5.403037 6.396711 2.130198 20 H 3.628255 5.288306 5.022243 5.955801 2.154762 21 C 3.007871 4.836465 5.373737 4.803187 2.505196 22 H 4.021630 5.699174 6.243665 5.520657 3.246746 23 H 2.752896 5.288061 5.942766 5.035689 3.276685 11 12 13 14 15 11 C 0.000000 12 C 1.355171 0.000000 13 C 2.386185 1.459656 0.000000 14 H 2.199253 3.371670 3.726275 0.000000 15 H 1.098023 2.173424 3.425719 2.510301 0.000000 16 H 2.172918 1.098031 2.218915 4.339712 2.595750 17 H 3.369895 2.197404 1.104170 4.818400 4.333898 18 C 2.474076 2.856630 2.498766 2.211516 3.387585 19 H 2.843930 3.342083 3.257409 2.575719 3.546661 20 H 3.423746 3.843850 3.255476 2.518535 4.295602 21 C 2.859646 2.464519 1.496728 3.503521 3.925323 22 H 3.327427 2.816842 2.132934 4.203039 4.282698 23 H 3.855171 3.421220 2.154899 4.178910 4.941217 16 17 18 19 20 16 H 0.000000 17 H 2.511804 0.000000 18 C 3.910859 3.498389 0.000000 19 H 4.276563 4.214879 1.123367 0.000000 20 H 4.923506 4.158379 1.120829 1.807756 0.000000 21 C 3.360498 2.211845 1.528638 2.183129 2.181970 22 H 3.484650 2.585538 2.184400 2.294765 2.927216 23 H 4.278804 2.516330 2.181306 2.912599 2.291626 21 22 23 21 C 0.000000 22 H 1.122618 0.000000 23 H 1.121144 1.807675 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 -1.444084 1.166468 -0.235005 2 6 0 -0.270592 0.690084 -1.026303 3 6 0 -0.315841 -0.781095 -0.954572 4 6 0 -1.563656 -1.114131 -0.212194 5 1 0 -0.075073 1.201177 -1.978323 6 1 0 -0.082592 -1.391346 -1.837649 7 8 0 -2.217915 0.070026 0.180421 8 8 0 -1.833144 2.265922 0.127145 9 8 0 -2.116541 -2.154572 0.106972 10 6 0 1.312951 1.287851 0.039092 11 6 0 0.888134 0.765080 1.331470 12 6 0 0.838796 -0.585084 1.436875 13 6 0 1.195386 -1.331478 0.234239 14 1 0 1.238503 2.377422 -0.122597 15 1 0 0.551227 1.461005 2.111109 16 1 0 0.503813 -1.124853 2.332479 17 1 0 1.023249 -2.422092 0.245253 18 6 0 2.550365 0.636732 -0.496524 19 1 0 3.427768 1.035703 0.080485 20 1 0 2.698876 0.922961 -1.569965 21 6 0 2.491633 -0.885227 -0.366427 22 1 0 3.325867 -1.247026 0.291924 23 1 0 2.630604 -1.359158 -1.372925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960248 0.8327026 0.6323912 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 467.2439210932 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) = -0.625587205307E-01 A.U. after 12 cycles Convg = 0.4686D-08 -V/T = 0.9987 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 0.001468585 -0.000435714 -0.000020301 2 6 0.014371098 -0.015492223 -0.049097121 3 6 0.017840123 0.008578854 -0.049747275 4 6 -0.001066018 -0.001545529 -0.000180231 5 1 0.000793382 0.000697918 -0.000553394 6 1 0.000113140 -0.000632048 0.000321216 7 8 0.001374794 0.001199842 -0.002005173 8 8 -0.000207380 0.000219576 0.001913623 9 8 0.000136068 0.000226010 -0.000153636 10 6 -0.018036159 0.009712707 0.040738245 11 6 -0.000012639 -0.000706089 -0.000100285 12 6 0.000759244 0.001473137 0.000078457 13 6 -0.020183930 -0.002939586 0.037829487 14 1 -0.000160963 0.000077570 -0.000101303 15 1 0.000232697 0.000847123 -0.001151257 16 1 -0.000546923 -0.000860975 0.001264406 17 1 0.000176685 0.000019899 0.000035272 18 6 0.000909313 0.004553238 0.008782523 19 1 0.000245343 0.000119483 0.000177837 20 1 0.000110702 0.000065420 0.000203973 21 6 0.001562716 -0.005115361 0.011792722 22 1 -0.000036273 0.000028545 -0.000028101 23 1 0.000156394 -0.000091800 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.049747275 RMS 0.012004679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050515526 RMS 0.006922598 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.61D-04 DEPred=-1.29D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 4.0363D+00 4.9187D-01 Trust test= 1.24D+00 RLast= 1.64D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00262 0.00660 0.01516 0.01976 0.02102 Eigenvalues --- 0.02205 0.02429 0.02989 0.03249 0.03687 Eigenvalues --- 0.03798 0.03943 0.04671 0.05535 0.05707 Eigenvalues --- 0.05975 0.06321 0.06683 0.08567 0.09371 Eigenvalues --- 0.09549 0.09743 0.10835 0.10987 0.11506 Eigenvalues --- 0.12198 0.13249 0.13794 0.14375 0.16036 Eigenvalues --- 0.16573 0.18211 0.18978 0.21478 0.23567 Eigenvalues --- 0.25285 0.29584 0.30273 0.30818 0.30841 Eigenvalues --- 0.30976 0.31350 0.33062 0.33374 0.33648 Eigenvalues --- 0.33815 0.34703 0.34831 0.35068 0.36155 Eigenvalues --- 0.39180 0.41742 0.42019 0.47094 0.50688 Eigenvalues --- 0.58056 0.67304 0.94813 1.132881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.55815860D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.21848 -0.99633 -0.54664 0.32449 Iteration 1 RMS(Cart)= 0.02322433 RMS(Int)= 0.00030762 Iteration 2 RMS(Cart)= 0.00035855 RMS(Int)= 0.00010924 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010924 Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000884 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000928 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000953 Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000967 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82208 0.00362 0.00075 -0.00097 -0.00019 2.82189 R2 2.65476 -0.00091 -0.00235 0.00089 -0.00143 2.65333 R3 2.30773 -0.00137 0.00045 0.00006 0.00050 2.30823 R4 5.36303 -0.01101 0.02183 0.01605 0.03757 5.40060 R5 2.78474 -0.00255 -0.00287 0.00071 -0.00223 2.78251 R6 2.07508 -0.00015 0.00091 -0.00045 0.00046 2.07554 R7 3.77945 -0.05052 0.00000 0.00000 0.00000 3.77945 R8 2.81504 0.00200 -0.00219 0.00138 -0.00080 2.81425 R9 2.07581 -0.00007 -0.00020 0.00011 -0.00009 2.07572 R10 3.77945 -0.05011 0.00000 0.00000 0.00000 3.77945 R11 2.66205 0.00115 0.00209 -0.00098 0.00115 2.66320 R12 2.30676 0.00013 -0.00005 0.00023 0.00018 2.30694 R13 6.93478 -0.00058 -0.00597 0.00129 -0.00445 6.93032 R14 6.05575 0.00470 0.07603 0.05257 0.12861 6.18436 R15 2.75408 -0.00183 -0.00053 0.00174 0.00123 2.75531 R16 2.08629 -0.00008 -0.00111 0.00088 -0.00024 2.08605 R17 2.82957 -0.00030 -0.00094 0.00148 0.00055 2.83012 R18 2.56090 0.00088 -0.00081 0.00261 0.00176 2.56267 R19 2.07496 -0.00054 -0.00013 -0.00020 -0.00033 2.07464 R20 2.75835 -0.00230 -0.00077 -0.00038 -0.00118 2.75717 R21 2.07498 -0.00038 0.00041 -0.00029 0.00002 2.07500 R22 2.08658 0.00002 0.00014 0.00028 0.00043 2.08701 R23 2.82841 0.00101 -0.00389 0.00399 0.00008 2.82849 R24 2.12286 -0.00016 0.00102 0.00052 0.00153 2.12439 R25 2.11806 0.00018 -0.00188 0.00031 -0.00157 2.11649 R26 2.88871 0.00080 0.00028 0.00111 0.00138 2.89009 R27 2.12144 0.00003 0.00029 0.00052 0.00082 2.12226 R28 2.11865 0.00009 -0.00078 0.00071 -0.00007 2.11859 A1 1.91831 -0.00030 -0.00091 0.00147 0.00015 1.91846 A2 2.33877 -0.00145 -0.00156 0.00024 -0.00148 2.33729 A3 1.16102 -0.00361 -0.00556 -0.00348 -0.00896 1.15206 A4 2.02582 0.00168 0.00251 -0.00166 0.00152 2.02734 A5 1.75082 -0.00181 -0.01996 -0.01062 -0.03063 1.72019 A6 1.79821 0.00169 0.02582 0.01339 0.03939 1.83760 A7 1.84268 0.00145 0.00216 -0.00049 0.00150 1.84418 A8 2.03849 -0.00009 -0.00640 0.00355 -0.00284 2.03565 A9 2.10870 -0.00060 0.00389 -0.00191 0.00208 2.11079 A10 1.84749 -0.00166 0.00070 0.00030 0.00081 1.84830 A11 2.10479 -0.00005 0.00173 -0.00253 -0.00072 2.10406 A12 2.04238 0.00157 0.00131 0.00023 0.00162 2.04400 A13 1.91772 0.00183 -0.00075 0.00015 -0.00068 1.91704 A14 2.34655 -0.00119 0.00183 0.00004 0.00191 2.34846 A15 2.01889 -0.00063 -0.00109 -0.00018 -0.00122 2.01767 A16 1.89423 -0.00119 0.00154 -0.00048 0.00093 1.89516 A17 1.91113 -0.01581 0.00000 0.00000 -0.00001 1.91113 A18 2.05356 -0.00116 0.00349 -0.00058 0.00294 2.05650 A19 1.98462 0.00236 -0.00321 -0.00071 -0.00393 1.98070 A20 2.01806 0.00093 0.00114 -0.00025 0.00091 2.01897 A21 1.26541 -0.01141 -0.00684 -0.00423 -0.01104 1.25437 A22 1.72534 0.00051 0.00382 0.00412 0.00774 1.73307 A23 1.62095 0.00612 -0.00457 0.00212 -0.00228 1.61866 A24 2.02302 0.00070 -0.00115 0.00080 -0.00040 2.02261 A25 2.08488 0.00037 -0.00111 0.00095 -0.00022 2.08466 A26 2.17130 -0.00148 0.00152 -0.00155 0.00011 2.17142 A27 2.02248 -0.00061 0.00147 -0.00067 0.00087 2.02336 A28 2.17039 -0.00014 -0.00087 -0.00095 -0.00182 2.16857 A29 2.08885 0.00064 -0.00067 0.00137 0.00076 2.08961 A30 1.91114 -0.02085 0.00000 0.00000 0.00001 1.91114 A31 2.04740 -0.00093 -0.00089 0.00097 0.00008 2.04748 A32 1.97118 0.00274 0.00348 0.00147 0.00491 1.97608 A33 2.01918 0.00072 -0.00163 0.00136 -0.00024 2.01894 A34 1.88314 0.00054 -0.00451 0.00175 -0.00276 1.88037 A35 1.91882 0.00023 0.00528 -0.00076 0.00453 1.92335 A36 1.95062 -0.00096 -0.00095 0.00015 -0.00089 1.94972 A37 1.87312 -0.00013 0.00069 -0.00051 0.00018 1.87330 A38 1.91761 -0.00026 -0.00423 0.00045 -0.00378 1.91383 A39 1.91862 0.00061 0.00364 -0.00105 0.00262 1.92124 A40 1.94365 0.00028 0.00156 0.00008 0.00156 1.94521 A41 1.88824 -0.00014 -0.00147 0.00214 0.00069 1.88893 A42 1.91941 0.00004 -0.00016 -0.00040 -0.00053 1.91888 A43 1.92009 -0.00060 -0.00123 0.00013 -0.00109 1.91900 A44 1.91740 0.00036 0.00057 -0.00136 -0.00074 1.91667 A45 1.87353 0.00004 0.00064 -0.00056 0.00007 1.87359 D1 -0.09090 0.00125 0.02503 0.01003 0.03514 -0.05576 D2 2.30804 0.00180 0.02693 0.01011 0.03706 2.34509 D3 3.02317 -0.00230 0.03434 0.01232 0.04673 3.06990 D4 -0.86107 -0.00175 0.03624 0.01241 0.04864 -0.81243 D5 1.53022 -0.00192 0.00078 -0.00391 -0.00318 1.52704 D6 -2.35403 -0.00137 0.00268 -0.00382 -0.00126 -2.35530 D7 0.07410 -0.00173 -0.02288 -0.00655 -0.02950 0.04460 D8 -3.04546 0.00116 -0.03034 -0.00841 -0.03875 -3.08421 D9 -1.12331 0.00271 -0.01061 0.00045 -0.01005 -1.13336 D10 0.63494 -0.00242 0.01058 0.00432 0.01479 0.64973 D11 -1.36333 -0.00270 0.01312 0.00473 0.01771 -1.34562 D12 2.72982 -0.00267 0.01162 0.00514 0.01677 2.74659 D13 2.50870 -0.00223 0.01702 0.00997 0.02716 2.53586 D14 0.51042 -0.00251 0.01956 0.01038 0.03008 0.54051 D15 -1.67961 -0.00247 0.01806 0.01078 0.02915 -1.65046 D16 -1.67937 -0.00050 0.02174 0.00882 0.03026 -1.64911 D17 2.60554 -0.00078 0.02427 0.00923 0.03318 2.63872 D18 0.41551 -0.00075 0.02277 0.00963 0.03224 0.44775 D19 0.07042 -0.00055 -0.01709 -0.00929 -0.02642 0.04399 D20 2.44007 -0.00008 -0.01256 -0.01115 -0.02373 2.41634 D21 -2.29173 -0.00145 -0.01351 -0.01228 -0.02585 -2.31758 D22 0.07792 -0.00098 -0.00899 -0.01415 -0.02315 0.05476 D23 -0.02936 -0.00046 0.00425 0.00578 0.01002 -0.01934 D24 3.10479 0.00024 0.00371 0.00779 0.01153 3.11632 D25 -2.43136 -0.00014 -0.00036 0.00900 0.00863 -2.42272 D26 0.70279 0.00056 -0.00089 0.01101 0.01015 0.71294 D27 -0.02758 0.00128 0.01142 0.00050 0.01200 -0.01558 D28 3.11991 0.00073 0.01181 -0.00110 0.01079 3.13070 D29 1.40878 0.00249 -0.00760 -0.00023 -0.00772 1.40106 D30 3.00586 -0.00258 -0.00610 0.00225 -0.00394 3.00192 D31 -0.04408 0.00214 0.00158 0.00013 0.00168 -0.04240 D32 -2.43488 0.00574 -0.00536 -0.00234 -0.00756 -2.44244 D33 -0.83779 0.00067 -0.00385 0.00013 -0.00378 -0.84157 D34 2.39545 0.00539 0.00382 -0.00198 0.00185 2.39730 D35 -1.31080 -0.00133 0.02378 0.00118 0.02494 -1.28586 D36 2.93484 -0.00160 0.02264 0.00121 0.02384 2.95868 D37 0.79925 -0.00188 0.01496 0.00298 0.01791 0.81716 D38 1.14357 0.00095 0.02704 -0.00103 0.02601 1.16958 D39 -0.89397 0.00068 0.02590 -0.00099 0.02490 -0.86907 D40 -3.02957 0.00040 0.01821 0.00078 0.01898 -3.01059 D41 1.28705 -0.01095 -0.00582 -0.00389 -0.00972 1.27733 D42 -1.79601 -0.00871 -0.00749 0.00120 -0.00617 -1.80219 D43 -0.01802 0.00148 0.00008 -0.00110 -0.00098 -0.01900 D44 -3.10108 0.00372 -0.00159 0.00398 0.00257 -3.09852 D45 3.02683 -0.00339 -0.00809 0.00129 -0.00693 3.01990 D46 -0.05623 -0.00114 -0.00975 0.00637 -0.00339 -0.05962 D47 -2.99003 -0.00006 -0.00416 0.00435 0.00015 -2.98988 D48 0.87686 -0.00357 -0.00471 -0.00095 -0.00576 0.87110 D49 0.09594 -0.00222 -0.00274 -0.00056 -0.00332 0.09263 D50 -2.32035 -0.00573 -0.00329 -0.00586 -0.00922 -2.32958 D51 -0.84133 0.00235 0.01573 0.00397 0.01974 -0.82159 D52 1.27085 0.00168 0.01421 0.00558 0.01980 1.29066 D53 -2.97106 0.00168 0.01403 0.00591 0.01999 -2.95108 D54 3.01324 -0.00036 0.01492 -0.00106 0.01385 3.02709 D55 -1.15776 -0.00103 0.01339 0.00054 0.01391 -1.14385 D56 0.88351 -0.00103 0.01322 0.00088 0.01409 0.89760 D57 0.02366 -0.00024 -0.01948 -0.00549 -0.02499 -0.00133 D58 -2.06979 0.00015 -0.01783 -0.00831 -0.02613 -2.09592 D59 2.15455 0.00025 -0.01823 -0.00688 -0.02512 2.12944 D60 2.11355 -0.00036 -0.02860 -0.00290 -0.03152 2.08203 D61 0.02010 0.00004 -0.02696 -0.00572 -0.03267 -0.01256 D62 -2.03874 0.00013 -0.02735 -0.00429 -0.03165 -2.07039 D63 -2.11205 -0.00031 -0.02811 -0.00389 -0.03200 -2.14405 D64 2.07769 0.00009 -0.02646 -0.00670 -0.03315 2.04454 D65 0.01885 0.00018 -0.02685 -0.00527 -0.03213 -0.01328 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.132142 0.001800 NO RMS Displacement 0.023317 0.001200 NO Predicted change in Energy=-1.389282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751538 -0.911406 2.236714 2 6 0 -0.312337 -0.592626 1.998044 3 6 0 -0.232477 0.877026 1.955202 4 6 0 -1.610807 1.368735 2.231342 5 1 0 0.422691 -1.181858 2.562721 6 1 0 0.595477 1.405803 2.446544 7 8 0 -2.482831 0.275324 2.405032 8 8 0 -2.390371 -1.950741 2.297103 9 8 0 -2.120792 2.472607 2.339443 10 6 0 0.041031 -1.266735 0.148530 11 6 0 -1.071364 -0.604263 -0.521994 12 6 0 -1.005359 0.748903 -0.582042 13 6 0 0.157071 1.359792 0.053836 14 1 0 -0.042313 -2.351445 0.335692 15 1 0 -1.932153 -1.198847 -0.854842 16 1 0 -1.784746 1.386841 -1.019409 17 1 0 0.162771 2.460056 0.149107 18 6 0 1.384277 -0.788579 -0.309687 19 1 0 1.567140 -1.212024 -1.334887 20 1 0 2.186481 -1.185879 0.363379 21 6 0 1.453002 0.738279 -0.364024 22 1 0 1.682500 1.074522 -1.410691 23 1 0 2.282907 1.105056 0.294473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493280 0.000000 3 C 2.363320 1.472443 0.000000 4 C 2.284486 2.363766 1.489237 0.000000 5 H 2.215107 1.098326 2.244399 3.278788 0.000000 6 H 3.304840 2.240312 1.098422 2.217065 2.596023 7 O 1.404082 2.372766 2.372442 1.409305 3.254274 8 O 1.221463 2.500428 3.573467 3.410420 2.928319 9 O 3.405649 3.575292 2.501850 1.220780 4.458057 10 C 2.774901 1.999999 2.816839 3.743311 2.445647 11 C 2.857874 2.631891 3.005736 3.429953 3.475815 12 C 3.355413 2.989452 2.655441 2.943788 3.956855 13 C 3.683217 2.795036 2.000001 2.804819 3.581207 14 H 2.934118 2.435113 3.616904 4.460202 2.558090 15 H 3.110138 3.336206 3.885163 4.027440 4.150340 16 H 3.985647 3.897602 3.393782 3.255452 4.929772 17 H 4.403344 3.600439 2.433964 2.944871 4.376828 18 C 4.041359 2.870979 3.243124 4.481223 3.054512 19 H 4.884703 3.876147 4.292718 5.429332 4.062268 20 H 4.369521 3.044367 3.555395 4.943150 2.819233 21 C 4.444589 3.235289 2.870348 4.064521 3.648877 22 H 5.388886 4.286985 3.877548 4.919028 4.739871 23 H 4.910719 3.538300 3.022776 4.356833 3.719586 6 7 8 9 10 6 H 0.000000 7 O 3.279586 0.000000 8 O 4.494887 2.230597 0.000000 9 O 2.920216 2.227875 4.431757 0.000000 10 C 3.568016 3.720165 3.316014 4.843166 0.000000 11 C 3.953599 3.366511 3.391179 4.330849 1.458045 12 C 3.488055 3.365979 4.182800 3.570773 2.385679 13 C 2.432976 3.697739 4.741449 3.413359 2.630794 14 H 4.356534 4.139832 3.085624 5.621972 1.103889 15 H 4.906350 3.619835 3.272624 4.870176 2.214683 16 H 4.204599 3.667369 4.743995 3.545942 3.426224 17 H 2.564547 4.106271 5.530601 3.164236 3.728779 18 C 3.610309 4.843151 4.732224 5.471630 1.497633 19 H 4.700677 5.709769 5.422080 6.377934 2.128973 20 H 3.686147 5.301503 5.027114 5.986814 2.157696 21 C 3.013342 4.834540 5.392953 4.805064 2.505285 22 H 4.021148 5.705124 6.283967 5.521157 3.256850 23 H 2.751232 5.277800 5.931943 5.044270 3.266909 11 12 13 14 15 11 C 0.000000 12 C 1.356105 0.000000 13 C 2.387079 1.459030 0.000000 14 H 2.201640 3.373700 3.727261 0.000000 15 H 1.097850 2.174189 3.425958 2.513434 0.000000 16 H 2.172747 1.098044 2.218837 4.341331 2.595110 17 H 3.370982 2.197078 1.104396 4.819483 4.334073 18 C 2.471683 2.854538 2.500736 2.212288 3.385885 19 H 2.826990 3.321108 3.245163 2.584464 3.532092 20 H 3.425743 3.850330 3.270284 2.515319 4.295041 21 C 2.863529 2.468032 1.496771 3.503136 3.930984 22 H 3.345425 2.831479 2.133812 4.214509 4.306146 23 H 3.852210 3.421668 2.154524 4.166022 4.939193 16 17 18 19 20 16 H 0.000000 17 H 2.511980 0.000000 18 C 3.908819 3.500886 0.000000 19 H 4.253089 4.202221 1.124179 0.000000 20 H 4.929668 4.175423 1.119998 1.807864 0.000000 21 C 3.366478 2.211904 1.529370 2.181578 2.183916 22 H 3.503204 2.581134 2.184558 2.290709 2.917316 23 H 4.283864 2.520344 2.181376 2.921642 2.293998 21 22 23 21 C 0.000000 22 H 1.123050 0.000000 23 H 1.121109 1.808039 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 -1.460738 1.160577 -0.230061 2 6 0 -0.273593 0.701905 -1.011208 3 6 0 -0.311103 -0.769314 -0.964326 4 6 0 -1.547958 -1.122184 -0.213661 5 1 0 -0.067857 1.231862 -1.950962 6 1 0 -0.082804 -1.362529 -1.860153 7 8 0 -2.210414 0.052393 0.195803 8 8 0 -1.880561 2.256713 0.107882 9 8 0 -2.087967 -2.170185 0.103180 10 6 0 1.293433 1.297068 0.079759 11 6 0 0.877037 0.727433 1.355700 12 6 0 0.850932 -0.626937 1.419111 13 6 0 1.219139 -1.330155 0.194906 14 1 0 1.198041 2.388803 -0.052854 15 1 0 0.523086 1.392877 2.153935 16 1 0 0.522481 -1.198263 2.297407 17 1 0 1.065339 -2.423565 0.172794 18 6 0 2.545370 0.683807 -0.467479 19 1 0 3.408697 1.064484 0.143691 20 1 0 2.710604 1.018880 -1.523329 21 6 0 2.502629 -0.843559 -0.401921 22 1 0 3.350024 -1.223870 0.229369 23 1 0 2.633040 -1.271896 -1.429737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951090 0.8317766 0.6313410 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 467.1379096681 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) = -0.628103274901E-01 A.U. after 12 cycles Convg = 0.9703D-08 -V/T = 0.9987 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 0.001616564 -0.000801278 -0.000231666 2 6 0.013975791 -0.016605737 -0.048021843 3 6 0.018939163 0.008863310 -0.049869194 4 6 -0.001692249 -0.001549094 -0.000283676 5 1 0.000839105 0.000961339 -0.000434661 6 1 0.000093569 -0.000504393 0.000443752 7 8 0.001252657 0.001497247 -0.001259933 8 8 -0.000165219 0.000790409 0.001187745 9 8 0.000397436 -0.000027655 -0.000157736 10 6 -0.017872690 0.010589856 0.040184386 11 6 0.000413888 -0.000189626 0.000868045 12 6 0.000751213 0.000156283 -0.000292753 13 6 -0.020461819 -0.002857978 0.037662029 14 1 -0.000261576 0.000067024 -0.000318812 15 1 0.000272370 0.000867507 -0.001382766 16 1 -0.000480138 -0.000788936 0.001205373 17 1 0.000212842 -0.000111048 -0.000069919 18 6 0.000478556 0.004998233 0.007815865 19 1 0.000336497 0.000017539 0.000559915 20 1 0.000151271 0.000104567 0.000546626 21 6 0.001200238 -0.005452822 0.011572083 22 1 -0.000143500 -0.000017525 0.000260085 23 1 0.000146032 -0.000007219 0.000017055 ------------------------------------------------------------------- Cartesian Forces: Max 0.049869194 RMS 0.011960533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049868386 RMS 0.006889146 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.52D-04 DEPred=-1.39D-04 R= 1.81D+00 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 4.0363D+00 6.9458D-01 Trust test= 1.81D+00 RLast= 2.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00579 0.01393 0.01911 0.02085 Eigenvalues --- 0.02119 0.02397 0.02961 0.03294 0.03658 Eigenvalues --- 0.03724 0.03958 0.04698 0.05378 0.05712 Eigenvalues --- 0.05989 0.06312 0.06712 0.08575 0.09380 Eigenvalues --- 0.09554 0.09785 0.10847 0.11065 0.11580 Eigenvalues --- 0.12218 0.13226 0.13804 0.13908 0.16035 Eigenvalues --- 0.16414 0.18115 0.19317 0.21307 0.23580 Eigenvalues --- 0.25384 0.29587 0.30376 0.30837 0.30874 Eigenvalues --- 0.31063 0.31286 0.33057 0.33354 0.33660 Eigenvalues --- 0.33839 0.34704 0.34818 0.35062 0.36269 Eigenvalues --- 0.39349 0.41856 0.41979 0.47619 0.51126 Eigenvalues --- 0.59697 0.66785 0.94672 1.142171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.52965667D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.99466 -0.82037 -0.53071 0.23822 0.11820 Iteration 1 RMS(Cart)= 0.02443731 RMS(Int)= 0.00033670 Iteration 2 RMS(Cart)= 0.00040130 RMS(Int)= 0.00014340 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014340 Iteration 1 RMS(Cart)= 0.00004362 RMS(Int)= 0.00001635 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00001791 Iteration 3 RMS(Cart)= 0.00001334 RMS(Int)= 0.00002023 Iteration 4 RMS(Cart)= 0.00000902 RMS(Int)= 0.00002227 Iteration 5 RMS(Cart)= 0.00000653 RMS(Int)= 0.00002394 Iteration 6 RMS(Cart)= 0.00000490 RMS(Int)= 0.00002527 Iteration 7 RMS(Cart)= 0.00000376 RMS(Int)= 0.00002633 Iteration 8 RMS(Cart)= 0.00000291 RMS(Int)= 0.00002717 Iteration 9 RMS(Cart)= 0.00000227 RMS(Int)= 0.00002783 Iteration 10 RMS(Cart)= 0.00000177 RMS(Int)= 0.00002836 Iteration 11 RMS(Cart)= 0.00000139 RMS(Int)= 0.00002878 Iteration 12 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002911 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002936 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82189 0.00372 -0.00167 -0.00072 -0.00244 2.81945 R2 2.65333 -0.00061 -0.00112 0.00099 -0.00009 2.65324 R3 2.30823 -0.00192 0.00040 -0.00059 -0.00018 2.30805 R4 5.40060 -0.01090 0.02041 0.01972 0.03989 5.44049 R5 2.78251 -0.00208 -0.00177 0.00252 0.00059 2.78310 R6 2.07554 -0.00018 0.00015 -0.00022 -0.00006 2.07547 R7 3.77945 -0.04987 0.00000 0.00000 0.00000 3.77945 R8 2.81425 0.00235 -0.00125 0.00126 0.00007 2.81432 R9 2.07572 0.00003 -0.00055 0.00077 0.00022 2.07594 R10 3.77945 -0.04980 0.00000 0.00000 0.00000 3.77945 R11 2.66320 0.00110 -0.00053 -0.00056 -0.00097 2.66223 R12 2.30694 -0.00021 0.00046 -0.00031 0.00015 2.30709 R13 6.93032 -0.00046 -0.05368 0.01908 -0.03438 6.89594 R14 6.18436 0.00441 0.08914 0.05601 0.14511 6.32947 R15 2.75531 -0.00273 -0.00040 -0.00055 -0.00087 2.75444 R16 2.08605 -0.00010 -0.00049 0.00001 -0.00048 2.08556 R17 2.83012 -0.00062 -0.00020 -0.00132 -0.00155 2.82857 R18 2.56267 -0.00041 0.00051 -0.00267 -0.00219 2.56047 R19 2.07464 -0.00052 -0.00090 -0.00001 -0.00091 2.07372 R20 2.75717 -0.00254 -0.00205 -0.00035 -0.00252 2.75464 R21 2.07500 -0.00041 -0.00027 -0.00025 -0.00061 2.07439 R22 2.08701 -0.00012 0.00039 -0.00058 -0.00018 2.08682 R23 2.82849 0.00057 0.00013 -0.00205 -0.00187 2.82662 R24 2.12439 -0.00046 0.00089 -0.00115 -0.00025 2.12413 R25 2.11649 0.00040 -0.00099 0.00073 -0.00026 2.11623 R26 2.89009 0.00023 0.00071 -0.00128 -0.00055 2.88954 R27 2.12226 -0.00028 0.00089 -0.00140 -0.00051 2.12175 R28 2.11859 0.00012 -0.00015 0.00021 0.00006 2.11865 A1 1.91846 -0.00029 -0.00046 -0.00001 -0.00098 1.91748 A2 2.33729 -0.00143 -0.00076 0.00222 0.00113 2.33842 A3 1.15206 -0.00313 -0.00505 -0.00362 -0.00863 1.14343 A4 2.02734 0.00168 0.00116 -0.00220 -0.00008 2.02726 A5 1.72019 -0.00175 -0.03153 -0.00659 -0.03818 1.68201 A6 1.83760 0.00139 0.03319 0.00988 0.04327 1.88087 A7 1.84418 0.00151 0.00146 0.00089 0.00221 1.84639 A8 2.03565 0.00002 0.00363 0.00208 0.00570 2.04135 A9 2.11079 -0.00070 -0.00200 -0.00195 -0.00386 2.10692 A10 1.84830 -0.00194 0.00077 -0.00153 -0.00108 1.84722 A11 2.10406 0.00012 -0.00369 -0.00040 -0.00399 2.10008 A12 2.04400 0.00151 0.00442 -0.00121 0.00336 2.04737 A13 1.91704 0.00206 -0.00109 0.00099 -0.00019 1.91685 A14 2.34846 -0.00145 0.00092 -0.00116 -0.00020 2.34827 A15 2.01767 -0.00061 0.00017 0.00018 0.00040 2.01807 A16 1.89516 -0.00129 0.00167 0.00004 0.00153 1.89668 A17 1.91113 -0.01608 -0.00001 0.00000 0.00000 1.91112 A18 2.05650 -0.00124 0.00164 -0.00140 0.00023 2.05673 A19 1.98070 0.00237 -0.00146 -0.00162 -0.00307 1.97763 A20 2.01897 0.00093 0.00127 -0.00057 0.00071 2.01968 A21 1.25437 -0.01161 -0.00803 -0.00425 -0.01223 1.24214 A22 1.73307 0.00058 0.00511 0.00317 0.00806 1.74114 A23 1.61866 0.00641 -0.00617 0.00724 0.00131 1.61997 A24 2.02261 0.00077 -0.00031 0.00067 0.00035 2.02296 A25 2.08466 0.00055 0.00147 0.00124 0.00269 2.08735 A26 2.17142 -0.00175 -0.00212 -0.00125 -0.00336 2.16806 A27 2.02336 -0.00055 0.00126 -0.00012 0.00120 2.02455 A28 2.16857 -0.00009 -0.00458 -0.00017 -0.00479 2.16378 A29 2.08961 0.00051 0.00278 0.00027 0.00307 2.09268 A30 1.91114 -0.02108 0.00001 0.00000 0.00000 1.91114 A31 2.04748 -0.00084 0.00211 -0.00125 0.00087 2.04835 A32 1.97608 0.00261 0.00649 -0.00218 0.00424 1.98032 A33 2.01894 0.00064 -0.00015 -0.00189 -0.00200 2.01695 A34 1.88037 0.00051 -0.00028 0.00070 0.00046 1.88083 A35 1.92335 0.00021 0.00331 -0.00171 0.00162 1.92497 A36 1.94972 -0.00101 -0.00124 -0.00008 -0.00139 1.94834 A37 1.87330 -0.00014 0.00013 0.00011 0.00022 1.87352 A38 1.91383 -0.00007 -0.00314 0.00222 -0.00087 1.91295 A39 1.92124 0.00054 0.00116 -0.00116 0.00002 1.92126 A40 1.94521 0.00010 0.00160 0.00041 0.00200 1.94721 A41 1.88893 -0.00005 -0.00005 -0.00016 -0.00023 1.88871 A42 1.91888 -0.00003 0.00059 -0.00168 -0.00108 1.91781 A43 1.91900 -0.00055 -0.00095 0.00038 -0.00060 1.91840 A44 1.91667 0.00050 -0.00129 0.00091 -0.00036 1.91631 A45 1.87359 0.00001 0.00007 0.00013 0.00019 1.87378 D1 -0.05576 0.00095 0.03241 0.00639 0.03885 -0.01692 D2 2.34509 0.00152 0.03453 0.00645 0.04099 2.38608 D3 3.06990 -0.00241 0.03884 0.00742 0.04634 3.11624 D4 -0.81243 -0.00183 0.04096 0.00747 0.04848 -0.76395 D5 1.52704 -0.00206 -0.00540 -0.00249 -0.00803 1.51901 D6 -2.35530 -0.00149 -0.00328 -0.00243 -0.00589 -2.36118 D7 0.04460 -0.00138 -0.02717 -0.00305 -0.03032 0.01428 D8 -3.08421 0.00134 -0.03237 -0.00391 -0.03634 -3.12055 D9 -1.13336 0.00254 -0.01155 0.00298 -0.00827 -1.14163 D10 0.64973 -0.00277 0.01265 0.00135 0.01383 0.66357 D11 -1.34562 -0.00306 0.01474 0.00168 0.01622 -1.32940 D12 2.74659 -0.00287 0.01726 0.00070 0.01792 2.76451 D13 2.53586 -0.00239 0.02503 0.00405 0.02932 2.56518 D14 0.54051 -0.00268 0.02713 0.00438 0.03171 0.57222 D15 -1.65046 -0.00249 0.02964 0.00340 0.03340 -1.61706 D16 -1.64911 -0.00081 0.02539 0.00229 0.02724 -1.62186 D17 2.63872 -0.00109 0.02749 0.00262 0.02963 2.66836 D18 0.44775 -0.00091 0.03000 0.00164 0.03133 0.47908 D19 0.04399 -0.00033 -0.02430 -0.00698 -0.03134 0.01265 D20 2.41634 -0.00008 -0.02036 -0.01101 -0.03144 2.38490 D21 -2.31758 -0.00138 -0.02947 -0.00923 -0.03873 -2.35632 D22 0.05476 -0.00113 -0.02553 -0.01326 -0.03883 0.01593 D23 -0.01934 -0.00048 0.00922 0.00552 0.01467 -0.00466 D24 3.11632 0.00011 0.01004 0.00781 0.01785 3.13418 D25 -2.42272 -0.00007 0.00957 0.00895 0.01848 -2.40424 D26 0.71294 0.00053 0.01039 0.01124 0.02166 0.73460 D27 -0.01558 0.00111 0.01108 -0.00154 0.00963 -0.00594 D28 3.13070 0.00065 0.01042 -0.00335 0.00712 3.13782 D29 1.40106 0.00253 -0.00909 0.00351 -0.00546 1.39560 D30 3.00192 -0.00257 -0.00689 0.00493 -0.00205 2.99987 D31 -0.04240 0.00205 0.00379 -0.00220 0.00157 -0.04083 D32 -2.44244 0.00566 -0.00672 -0.00144 -0.00802 -2.45046 D33 -0.84157 0.00056 -0.00452 -0.00002 -0.00461 -0.84618 D34 2.39730 0.00518 0.00615 -0.00715 -0.00099 2.39631 D35 -1.28586 -0.00140 0.01730 -0.00265 0.01468 -1.27118 D36 2.95868 -0.00163 0.01554 -0.00226 0.01327 2.97195 D37 0.81716 -0.00177 0.01253 0.00050 0.01305 0.83022 D38 1.16958 0.00073 0.01983 -0.00783 0.01202 1.18160 D39 -0.86907 0.00050 0.01807 -0.00744 0.01061 -0.85846 D40 -3.01059 0.00036 0.01506 -0.00468 0.01040 -3.00019 D41 1.27733 -0.01122 -0.00220 -0.00497 -0.00719 1.27014 D42 -1.80219 -0.00886 0.00629 -0.00457 0.00179 -1.80040 D43 -0.01900 0.00140 0.00442 -0.00171 0.00271 -0.01629 D44 -3.09852 0.00376 0.01290 -0.00131 0.01169 -3.08682 D45 3.01990 -0.00332 -0.00658 0.00599 -0.00071 3.01919 D46 -0.05962 -0.00096 0.00191 0.00639 0.00827 -0.05135 D47 -2.98988 0.00000 -0.00059 -0.00472 -0.00530 -2.99519 D48 0.87110 -0.00335 -0.01114 0.00277 -0.00846 0.86264 D49 0.09263 -0.00227 -0.00902 -0.00512 -0.01419 0.07843 D50 -2.32958 -0.00562 -0.01957 0.00237 -0.01734 -2.34692 D51 -0.82159 0.00234 0.01891 -0.00193 0.01706 -0.80453 D52 1.29066 0.00169 0.01868 -0.00132 0.01741 1.30807 D53 -2.95108 0.00166 0.01906 -0.00220 0.01691 -2.93416 D54 3.02709 -0.00029 0.00763 0.00515 0.01280 3.03988 D55 -1.14385 -0.00095 0.00741 0.00576 0.01315 -1.13071 D56 0.89760 -0.00098 0.00778 0.00489 0.01265 0.91024 D57 -0.00133 -0.00019 -0.01941 0.00041 -0.01904 -0.02037 D58 -2.09592 0.00017 -0.01974 0.00010 -0.01965 -2.11558 D59 2.12944 0.00019 -0.01847 -0.00082 -0.01931 2.11013 D60 2.08203 -0.00025 -0.02259 0.00270 -0.01992 2.06211 D61 -0.01256 0.00012 -0.02293 0.00239 -0.02054 -0.03310 D62 -2.07039 0.00013 -0.02166 0.00147 -0.02019 -2.09058 D63 -2.14405 -0.00014 -0.02364 0.00348 -0.02017 -2.16422 D64 2.04454 0.00022 -0.02398 0.00318 -0.02078 2.02376 D65 -0.01328 0.00024 -0.02271 0.00225 -0.02044 -0.03372 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.138944 0.001800 NO RMS Displacement 0.024554 0.001200 NO Predicted change in Energy=-1.232431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736390 -0.924485 2.258893 2 6 0 -0.305641 -0.590207 1.999574 3 6 0 -0.239896 0.880313 1.952088 4 6 0 -1.628230 1.357539 2.202534 5 1 0 0.448490 -1.167998 2.550656 6 1 0 0.575773 1.415657 2.456945 7 8 0 -2.486807 0.255522 2.384460 8 8 0 -2.356080 -1.971021 2.370629 9 8 0 -2.154923 2.456059 2.282221 10 6 0 0.031677 -1.261072 0.145887 11 6 0 -1.074848 -0.587977 -0.522771 12 6 0 -0.998580 0.763656 -0.578844 13 6 0 0.168405 1.364646 0.055060 14 1 0 -0.060917 -2.345028 0.331552 15 1 0 -1.942604 -1.171469 -0.855562 16 1 0 -1.780313 1.404994 -1.006123 17 1 0 0.184897 2.464838 0.148753 18 6 0 1.376090 -0.793957 -0.317583 19 1 0 1.545408 -1.206236 -1.349490 20 1 0 2.180026 -1.207575 0.343247 21 6 0 1.460558 0.732336 -0.354681 22 1 0 1.705462 1.076662 -1.394920 23 1 0 2.286702 1.083342 0.317060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491989 0.000000 3 C 2.364512 1.472755 0.000000 4 C 2.285280 2.363081 1.489275 0.000000 5 H 2.217684 1.098293 2.242261 3.288205 0.000000 6 H 3.295692 2.238207 1.098541 2.219400 2.588485 7 O 1.404034 2.370840 2.371901 1.408790 3.266496 8 O 1.221367 2.499726 3.575404 3.411353 2.922818 9 O 3.406434 3.574839 2.501858 1.220862 4.470303 10 C 2.775634 1.999999 2.814541 3.720512 2.442399 11 C 2.878981 2.637027 2.996322 3.393899 3.478928 12 C 3.383332 2.993551 2.644773 2.912940 3.952097 13 C 3.704759 2.797732 2.000001 2.799927 3.566614 14 H 2.922293 2.433430 3.614000 4.434641 2.563069 15 H 3.131031 3.342052 3.871940 3.980786 4.161690 16 H 4.011076 3.897396 3.376268 3.212609 4.923263 17 H 4.430750 3.605477 2.437865 2.954921 4.363040 18 C 4.042622 2.870357 3.250538 4.472791 3.037622 19 H 4.885694 3.875835 4.294346 5.409417 4.051646 20 H 4.368999 3.050099 3.578222 4.953743 2.805787 21 C 4.449303 3.226623 2.869603 4.058428 3.616149 22 H 5.403821 4.283174 3.876266 4.912644 4.710207 23 H 4.897688 3.514521 3.016327 4.353950 3.665584 6 7 8 9 10 6 H 0.000000 7 O 3.275754 0.000000 8 O 4.480268 2.230420 0.000000 9 O 2.927399 2.227771 4.432529 0.000000 10 C 3.577976 3.695135 3.339893 4.812713 0.000000 11 C 3.951938 3.340226 3.453423 4.277932 1.457587 12 C 3.481338 3.354726 4.245074 3.519525 2.384573 13 C 2.436720 3.702216 4.781376 3.398424 2.630844 14 H 4.366397 4.106365 3.092812 5.589313 1.103633 15 H 4.899811 3.581927 3.349411 4.801013 2.215562 16 H 4.188567 3.649173 4.809515 3.472503 3.423206 17 H 2.565407 4.125223 5.574060 3.166469 3.729061 18 C 3.636057 4.829535 4.747742 5.457989 1.496813 19 H 4.722654 5.686640 5.444794 6.347770 2.128507 20 H 3.731313 5.299673 5.026866 5.997802 2.158059 21 C 3.025725 4.828243 5.413148 4.795433 2.503187 22 H 4.028397 5.703780 6.321697 5.506967 3.262000 23 H 2.759858 5.267429 5.924668 5.047201 3.257409 11 12 13 14 15 11 C 0.000000 12 C 1.354944 0.000000 13 C 2.385854 1.457695 0.000000 14 H 2.201171 3.372232 3.727025 0.000000 15 H 1.097366 2.170821 3.423078 2.515398 0.000000 16 H 2.168696 1.097719 2.219287 4.336861 2.585956 17 H 3.370101 2.196369 1.104298 4.819612 4.331009 18 C 2.468122 2.851924 2.501386 2.211829 3.383144 19 H 2.816283 3.308511 3.237025 2.589021 3.522982 20 H 3.424631 3.852212 3.278108 2.513118 4.293545 21 C 2.863523 2.469532 1.495782 3.500853 3.931522 22 H 3.355859 2.841795 2.132586 4.220043 4.318957 23 H 3.846900 3.420222 2.152895 4.155147 4.934191 16 17 18 19 20 16 H 0.000000 17 H 2.513774 0.000000 18 C 3.907985 3.500879 0.000000 19 H 4.242268 4.191957 1.124044 0.000000 20 H 4.932605 4.183896 1.119862 1.807788 0.000000 21 C 3.373439 2.209598 1.529078 2.180574 2.183573 22 H 3.522725 2.573340 2.183656 2.288952 2.909325 23 H 4.288925 2.520801 2.180880 2.927298 2.293549 21 22 23 21 C 0.000000 22 H 1.122781 0.000000 23 H 1.121140 1.807972 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 -1.483368 1.151336 -0.225585 2 6 0 -0.280977 0.720393 -0.996672 3 6 0 -0.300949 -0.752135 -0.980305 4 6 0 -1.521576 -1.133609 -0.217095 5 1 0 -0.060641 1.268215 -1.922734 6 1 0 -0.080146 -1.320041 -1.894372 7 8 0 -2.199409 0.025049 0.210388 8 8 0 -1.942244 2.237480 0.092946 9 8 0 -2.036875 -2.194034 0.099874 10 6 0 1.265235 1.307035 0.128085 11 6 0 0.859273 0.682128 1.380780 12 6 0 0.860937 -0.672748 1.394257 13 6 0 1.247843 -1.323671 0.148674 14 1 0 1.145740 2.400219 0.034951 15 1 0 0.487231 1.307016 2.202554 16 1 0 0.532332 -1.278130 2.248961 17 1 0 1.121567 -2.419041 0.087900 18 6 0 2.533196 0.742163 -0.431955 19 1 0 3.383041 1.108607 0.205977 20 1 0 2.704702 1.126774 -1.469620 21 6 0 2.516137 -0.786817 -0.434921 22 1 0 3.375468 -1.180071 0.171329 23 1 0 2.644404 -1.165948 -1.482185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948536 0.8328638 0.6317339 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 467.2503362854 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) = -0.630306127549E-01 A.U. after 13 cycles Convg = 0.4503D-08 -V/T = 0.9987 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 0.001617075 -0.000480665 -0.000477872 2 6 0.014763943 -0.016030662 -0.047836013 3 6 0.019296811 0.008662200 -0.049658841 4 6 -0.001417627 -0.001119224 -0.000212757 5 1 0.000473254 0.000714856 -0.000183161 6 1 -0.000104642 -0.000229471 0.000183104 7 8 0.000625160 0.001396401 -0.000398684 8 8 -0.000291360 0.000668415 0.000563584 9 8 0.000368935 -0.000111789 -0.000025903 10 6 -0.017866917 0.009760973 0.039850418 11 6 -0.000095989 -0.001710043 0.001334480 12 6 0.000062761 0.001260804 -0.000857923 13 6 -0.020595130 -0.002458969 0.038208629 14 1 -0.000241767 -0.000173649 -0.000322322 15 1 0.000122095 0.000382548 -0.001445699 16 1 -0.000359487 -0.000220733 0.000793186 17 1 0.000051368 -0.000028207 0.000175895 18 6 0.001180006 0.005175128 0.007971734 19 1 0.000352457 -0.000158585 0.000469847 20 1 0.000194817 0.000049797 0.000601637 21 6 0.001662440 -0.005443102 0.011198228 22 1 -0.000029367 0.000053688 0.000047452 23 1 0.000231166 0.000040288 0.000020982 ------------------------------------------------------------------- Cartesian Forces: Max 0.049658841 RMS 0.011942331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049973346 RMS 0.006851524 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -2.20D-04 DEPred=-1.23D-04 R= 1.79D+00 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 4.0363D+00 7.1925D-01 Trust test= 1.79D+00 RLast= 2.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00260 0.00560 0.01233 0.01819 0.02041 Eigenvalues --- 0.02111 0.02377 0.02950 0.03303 0.03593 Eigenvalues --- 0.03693 0.03958 0.04683 0.05276 0.05714 Eigenvalues --- 0.05987 0.06244 0.06772 0.08573 0.09394 Eigenvalues --- 0.09558 0.09851 0.10851 0.11037 0.11699 Eigenvalues --- 0.12191 0.12636 0.13154 0.13806 0.15549 Eigenvalues --- 0.16527 0.18022 0.19312 0.21228 0.23703 Eigenvalues --- 0.25233 0.29590 0.30399 0.30836 0.30868 Eigenvalues --- 0.31006 0.31285 0.33132 0.33342 0.33660 Eigenvalues --- 0.33839 0.34651 0.34811 0.35036 0.36498 Eigenvalues --- 0.39328 0.41703 0.41934 0.47029 0.50523 Eigenvalues --- 0.59980 0.65599 0.94240 1.135081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.31240313D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38452 -0.00510 -0.95593 0.36257 0.21394 Iteration 1 RMS(Cart)= 0.01123236 RMS(Int)= 0.00008233 Iteration 2 RMS(Cart)= 0.00009001 RMS(Int)= 0.00004818 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004818 Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00001373 Iteration 4 RMS(Cart)= 0.00000667 RMS(Int)= 0.00001543 Iteration 5 RMS(Cart)= 0.00000520 RMS(Int)= 0.00001693 Iteration 6 RMS(Cart)= 0.00000407 RMS(Int)= 0.00001819 Iteration 7 RMS(Cart)= 0.00000318 RMS(Int)= 0.00001921 Iteration 8 RMS(Cart)= 0.00000249 RMS(Int)= 0.00002004 Iteration 9 RMS(Cart)= 0.00000195 RMS(Int)= 0.00002069 Iteration 10 RMS(Cart)= 0.00000153 RMS(Int)= 0.00002121 Iteration 11 RMS(Cart)= 0.00000120 RMS(Int)= 0.00002163 Iteration 12 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002195 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81945 0.00436 -0.00298 -0.00110 -0.00419 2.81526 R2 2.65324 -0.00027 0.00064 0.00115 0.00179 2.65503 R3 2.30805 -0.00179 -0.00033 0.00012 -0.00019 2.30786 R4 5.44049 -0.01099 0.00291 0.01485 0.01781 5.45830 R5 2.78310 -0.00190 0.00097 0.00126 0.00215 2.78526 R6 2.07547 -0.00014 -0.00051 -0.00001 -0.00052 2.07495 R7 3.77945 -0.04911 0.00000 0.00000 0.00000 3.77945 R8 2.81432 0.00248 0.00013 0.00014 0.00031 2.81463 R9 2.07594 -0.00011 -0.00012 -0.00032 -0.00044 2.07550 R10 3.77945 -0.04997 0.00000 0.00000 0.00000 3.77945 R11 2.66223 0.00133 -0.00243 -0.00066 -0.00304 2.65918 R12 2.30709 -0.00026 0.00022 0.00001 0.00023 2.30732 R13 6.89594 0.00010 -0.05607 0.01945 -0.03658 6.85936 R14 6.32947 0.00398 0.03186 0.04406 0.07588 6.40535 R15 2.75444 -0.00218 -0.00038 0.00039 0.00009 2.75453 R16 2.08556 0.00014 0.00009 0.00013 0.00022 2.08578 R17 2.82857 0.00016 -0.00068 0.00093 0.00025 2.82881 R18 2.56047 0.00129 0.00095 0.00114 0.00210 2.56257 R19 2.07372 -0.00013 -0.00068 0.00054 -0.00014 2.07358 R20 2.75464 -0.00177 -0.00204 0.00164 -0.00050 2.75415 R21 2.07439 -0.00022 -0.00057 0.00048 -0.00011 2.07428 R22 2.08682 -0.00001 -0.00009 -0.00005 -0.00014 2.08668 R23 2.82662 0.00148 0.00064 0.00104 0.00170 2.82832 R24 2.12413 -0.00032 -0.00056 -0.00057 -0.00113 2.12301 R25 2.11623 0.00048 0.00069 0.00081 0.00150 2.11773 R26 2.88954 0.00073 0.00019 -0.00017 0.00005 2.88959 R27 2.12175 -0.00003 0.00001 -0.00006 -0.00006 2.12169 R28 2.11865 0.00020 0.00024 0.00025 0.00049 2.11914 A1 1.91748 -0.00029 -0.00026 -0.00048 -0.00072 1.91676 A2 2.33842 -0.00136 0.00137 0.00192 0.00316 2.34158 A3 1.14343 -0.00291 -0.00109 -0.00189 -0.00296 1.14047 A4 2.02726 0.00162 -0.00128 -0.00140 -0.00243 2.02483 A5 1.68201 -0.00132 -0.01745 -0.00176 -0.01927 1.66274 A6 1.88087 0.00103 0.01354 0.00659 0.02007 1.90094 A7 1.84639 0.00134 0.00053 0.00038 0.00089 1.84728 A8 2.04135 -0.00022 0.00919 0.00001 0.00921 2.05056 A9 2.10692 -0.00043 -0.00638 -0.00013 -0.00655 2.10037 A10 1.84722 -0.00179 -0.00058 -0.00029 -0.00093 1.84629 A11 2.10008 0.00037 -0.00458 0.00087 -0.00369 2.09639 A12 2.04737 0.00111 0.00396 -0.00210 0.00189 2.04926 A13 1.91685 0.00212 -0.00017 -0.00012 -0.00029 1.91656 A14 2.34827 -0.00139 -0.00100 -0.00062 -0.00162 2.34665 A15 2.01807 -0.00074 0.00118 0.00074 0.00192 2.01998 A16 1.89668 -0.00137 0.00074 0.00053 0.00120 1.89789 A17 1.91112 -0.01646 -0.00001 0.00000 0.00000 1.91112 A18 2.05673 -0.00127 -0.00140 -0.00145 -0.00286 2.05388 A19 1.97763 0.00242 0.00053 0.00019 0.00077 1.97839 A20 2.01968 0.00093 0.00042 -0.00079 -0.00044 2.01924 A21 1.24214 -0.01147 -0.00208 -0.00330 -0.00538 1.23676 A22 1.74114 0.00023 0.00157 0.00122 0.00289 1.74403 A23 1.61997 0.00668 -0.00146 0.00783 0.00639 1.62636 A24 2.02296 0.00068 0.00075 -0.00046 0.00030 2.02326 A25 2.08735 0.00053 0.00256 0.00087 0.00346 2.09081 A26 2.16806 -0.00164 -0.00360 0.00027 -0.00339 2.16467 A27 2.02455 -0.00079 0.00035 -0.00148 -0.00107 2.02349 A28 2.16378 0.00042 -0.00418 0.00199 -0.00228 2.16151 A29 2.09268 0.00022 0.00324 -0.00057 0.00259 2.09527 A30 1.91114 -0.02070 0.00000 0.00000 0.00000 1.91114 A31 2.04835 -0.00099 0.00178 0.00105 0.00282 2.05117 A32 1.98032 0.00266 0.00239 -0.00027 0.00212 1.98244 A33 2.01695 0.00077 -0.00076 0.00121 0.00042 2.01736 A34 1.88083 0.00037 0.00292 0.00081 0.00372 1.88455 A35 1.92497 0.00016 -0.00100 -0.00134 -0.00239 1.92258 A36 1.94834 -0.00085 -0.00057 -0.00040 -0.00082 1.94751 A37 1.87352 -0.00015 -0.00028 -0.00011 -0.00040 1.87312 A38 1.91295 0.00001 0.00049 0.00240 0.00289 1.91584 A39 1.92126 0.00047 -0.00152 -0.00126 -0.00281 1.91845 A40 1.94721 0.00006 0.00121 -0.00086 0.00050 1.94771 A41 1.88871 0.00001 -0.00036 0.00038 -0.00003 1.88868 A42 1.91781 -0.00004 0.00030 -0.00046 -0.00020 1.91761 A43 1.91840 -0.00047 -0.00022 0.00093 0.00066 1.91905 A44 1.91631 0.00044 -0.00073 0.00012 -0.00064 1.91567 A45 1.87378 -0.00003 -0.00024 -0.00009 -0.00031 1.87347 D1 -0.01692 0.00080 0.01602 0.00120 0.01722 0.00031 D2 2.38608 0.00137 0.01602 0.00142 0.01747 2.40354 D3 3.11624 -0.00239 0.01333 0.00563 0.01903 3.13527 D4 -0.76395 -0.00182 0.01333 0.00585 0.01927 -0.74468 D5 1.51901 -0.00170 -0.00460 -0.00134 -0.00600 1.51301 D6 -2.36118 -0.00113 -0.00459 -0.00112 -0.00576 -2.36694 D7 0.01428 -0.00118 -0.01193 -0.00024 -0.01224 0.00204 D8 -3.12055 0.00139 -0.00986 -0.00381 -0.01371 -3.13426 D9 -1.14163 0.00236 -0.00486 0.00236 -0.00239 -1.14402 D10 0.66357 -0.00276 0.00399 -0.00070 0.00327 0.66684 D11 -1.32940 -0.00301 0.00383 0.00026 0.00401 -1.32538 D12 2.76451 -0.00301 0.00753 -0.00216 0.00537 2.76988 D13 2.56518 -0.00238 0.01164 -0.00038 0.01128 2.57646 D14 0.57222 -0.00263 0.01148 0.00058 0.01202 0.58424 D15 -1.61706 -0.00263 0.01518 -0.00184 0.01338 -1.60368 D16 -1.62186 -0.00085 0.00702 -0.00061 0.00630 -1.61557 D17 2.66836 -0.00110 0.00687 0.00035 0.00704 2.67540 D18 0.47908 -0.00110 0.01056 -0.00207 0.00840 0.48748 D19 0.01265 -0.00018 -0.01338 -0.00160 -0.01502 -0.00237 D20 2.38490 -0.00013 -0.01257 -0.00428 -0.01689 2.36801 D21 -2.35632 -0.00093 -0.02169 -0.00192 -0.02359 -2.37991 D22 0.01593 -0.00088 -0.02089 -0.00459 -0.02546 -0.00952 D23 -0.00466 -0.00053 0.00687 0.00155 0.00839 0.00372 D24 3.13418 0.00006 0.01029 -0.00059 0.00968 -3.13933 D25 -2.40424 -0.00024 0.01043 0.00262 0.01304 -2.39120 D26 0.73460 0.00034 0.01385 0.00048 0.01433 0.74893 D27 -0.00594 0.00105 0.00317 -0.00082 0.00234 -0.00360 D28 3.13782 0.00059 0.00047 0.00087 0.00132 3.13915 D29 1.39560 0.00281 -0.00115 0.00180 0.00058 1.39617 D30 2.99987 -0.00259 -0.00051 0.00179 0.00128 3.00115 D31 -0.04083 0.00196 0.00292 -0.00537 -0.00245 -0.04328 D32 -2.45046 0.00596 -0.00154 -0.00116 -0.00283 -2.45328 D33 -0.84618 0.00057 -0.00090 -0.00117 -0.00213 -0.84831 D34 2.39631 0.00511 0.00253 -0.00833 -0.00585 2.39045 D35 -1.27118 -0.00146 -0.00252 -0.00224 -0.00473 -1.27592 D36 2.97195 -0.00159 -0.00328 -0.00184 -0.00509 2.96686 D37 0.83022 -0.00171 -0.00029 0.00101 0.00076 0.83097 D38 1.18160 0.00068 -0.00365 -0.00543 -0.00910 1.17249 D39 -0.85846 0.00055 -0.00441 -0.00502 -0.00946 -0.86791 D40 -3.00019 0.00043 -0.00142 -0.00218 -0.00361 -3.00380 D41 1.27014 -0.01119 0.00218 -0.00372 -0.00147 1.26867 D42 -1.80040 -0.00880 0.01250 -0.00273 0.00982 -1.79058 D43 -0.01629 0.00144 0.00378 -0.00058 0.00318 -0.01310 D44 -3.08682 0.00383 0.01410 0.00041 0.01447 -3.07235 D45 3.01919 -0.00320 0.00055 0.00699 0.00754 3.02673 D46 -0.05135 -0.00081 0.01087 0.00798 0.01883 -0.03252 D47 -2.99519 0.00013 -0.00260 0.00574 0.00319 -2.99200 D48 0.86264 -0.00335 -0.00658 0.00273 -0.00384 0.85880 D49 0.07843 -0.00215 -0.01272 0.00491 -0.00784 0.07059 D50 -2.34692 -0.00563 -0.01670 0.00189 -0.01487 -2.36179 D51 -0.80453 0.00219 0.00511 -0.00309 0.00206 -0.80247 D52 1.30807 0.00165 0.00535 -0.00221 0.00317 1.31124 D53 -2.93416 0.00161 0.00502 -0.00235 0.00267 -2.93149 D54 3.03988 -0.00045 0.00013 -0.00599 -0.00584 3.03404 D55 -1.13071 -0.00098 0.00037 -0.00512 -0.00473 -1.13544 D56 0.91024 -0.00103 0.00004 -0.00526 -0.00523 0.90501 D57 -0.02037 -0.00011 -0.00252 0.00117 -0.00138 -0.02175 D58 -2.11558 0.00015 -0.00271 0.00062 -0.00211 -2.11768 D59 2.11013 0.00020 -0.00184 0.00010 -0.00174 2.10839 D60 2.06211 -0.00017 0.00115 0.00351 0.00464 2.06675 D61 -0.03310 0.00009 0.00096 0.00296 0.00391 -0.02919 D62 -2.09058 0.00014 0.00183 0.00243 0.00428 -2.08629 D63 -2.16422 -0.00006 0.00018 0.00406 0.00421 -2.16001 D64 2.02376 0.00019 -0.00001 0.00351 0.00349 2.02724 D65 -0.03372 0.00024 0.00086 0.00299 0.00386 -0.02987 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.062522 0.001800 NO RMS Displacement 0.011250 0.001200 NO Predicted change in Energy=-5.217680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729344 -0.931017 2.269128 2 6 0 -0.303320 -0.593032 2.001473 3 6 0 -0.241446 0.878667 1.950122 4 6 0 -1.634072 1.351214 2.186166 5 1 0 0.462902 -1.161803 2.544654 6 1 0 0.568211 1.414414 2.463645 7 8 0 -2.486782 0.247665 2.373838 8 8 0 -2.345055 -1.977107 2.403613 9 8 0 -2.165540 2.448654 2.249136 10 6 0 0.027183 -1.257689 0.144326 11 6 0 -1.077692 -0.580352 -0.522875 12 6 0 -0.998319 0.772325 -0.576267 13 6 0 0.172418 1.367617 0.055485 14 1 0 -0.070461 -2.342130 0.325201 15 1 0 -1.946881 -1.158262 -0.861369 16 1 0 -1.785655 1.415030 -0.990867 17 1 0 0.194239 2.467014 0.156293 18 6 0 1.373372 -0.795698 -0.319549 19 1 0 1.546321 -1.210155 -1.349329 20 1 0 2.174260 -1.210159 0.345783 21 6 0 1.463135 0.730372 -0.354424 22 1 0 1.710666 1.075977 -1.393586 23 1 0 2.290120 1.076994 0.318990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489771 0.000000 3 C 2.364437 1.473894 0.000000 4 C 2.285725 2.363283 1.489438 0.000000 5 H 2.221513 1.098018 2.238994 3.292578 0.000000 6 H 3.289019 2.236741 1.098305 2.220595 2.579641 7 O 1.404980 2.369164 2.370493 1.407180 3.273594 8 O 1.221266 2.499213 3.575790 3.410352 2.927326 9 O 3.407763 3.575060 2.501281 1.220982 4.475650 10 C 2.776128 1.999999 2.810174 3.706111 2.441439 11 C 2.888408 2.640482 2.990612 3.373338 3.481559 12 C 3.395886 2.998661 2.639471 2.893152 3.951730 13 C 3.714921 2.803095 2.000001 2.793470 3.560661 14 H 2.919244 2.433815 3.611528 4.421409 2.569751 15 H 3.146263 3.349125 3.868083 3.960150 4.172297 16 H 4.016799 3.896630 3.364771 3.181287 4.918942 17 H 4.439692 3.607788 2.435260 2.950952 4.352558 18 C 4.043069 2.870455 3.250006 4.464589 3.027647 19 H 4.888878 3.876840 4.294842 5.401411 4.042182 20 H 4.360654 3.043117 3.573897 4.944799 2.786776 21 C 4.453669 3.228314 2.870282 4.053731 3.603533 22 H 5.410838 4.285808 3.876861 4.906898 4.698330 23 H 4.898085 3.513640 3.018071 4.354403 3.647536 6 7 8 9 10 6 H 0.000000 7 O 3.271445 0.000000 8 O 4.471369 2.229481 0.000000 9 O 2.930710 2.227802 4.432093 0.000000 10 C 3.579398 3.681961 3.354020 4.793250 0.000000 11 C 3.950619 3.325973 3.481590 4.247627 1.457632 12 C 3.479563 3.345730 4.272324 3.486458 2.385763 13 C 2.440916 3.701405 4.799849 3.383311 2.630821 14 H 4.369493 4.091768 3.102711 5.571579 1.103749 15 H 4.898986 3.568570 3.389565 4.767903 2.217709 16 H 4.180232 3.629816 4.831357 3.422033 3.423225 17 H 2.563532 4.126850 5.590051 3.154186 3.728467 18 C 3.644043 4.821175 4.757944 5.444985 1.496944 19 H 4.731156 5.679185 5.460366 6.333542 2.130973 20 H 3.735388 5.288060 5.024648 5.986947 2.157032 21 C 3.034850 4.824756 5.425820 4.785217 2.502618 22 H 4.037074 5.700715 6.339472 5.493508 3.262711 23 H 2.770987 5.265832 5.929421 5.045772 3.256092 11 12 13 14 15 11 C 0.000000 12 C 1.356054 0.000000 13 C 2.385762 1.457433 0.000000 14 H 2.199457 3.372446 3.727460 0.000000 15 H 1.097291 2.169842 3.422297 2.516037 0.000000 16 H 2.168358 1.097662 2.220620 4.334764 2.581587 17 H 3.371278 2.197911 1.104224 4.819384 4.331588 18 C 2.468892 2.854736 2.502574 2.211742 3.383652 19 H 2.822255 3.317084 3.241300 2.588320 3.527500 20 H 3.424386 3.853009 3.276672 2.514071 4.294615 21 C 2.863944 2.471787 1.496682 3.500582 3.930921 22 H 3.358050 2.845842 2.133323 4.220201 4.318880 23 H 3.846776 3.421716 2.153731 4.154851 4.933740 16 17 18 19 20 16 H 0.000000 17 H 2.518457 0.000000 18 C 3.913750 3.501724 0.000000 19 H 4.257013 4.197213 1.123447 0.000000 20 H 4.935502 4.180669 1.120655 1.807681 0.000000 21 C 3.380600 2.210623 1.529106 2.182293 2.182121 22 H 3.535732 2.576171 2.184146 2.292459 2.909767 23 H 4.294408 2.520187 2.180627 2.927042 2.290243 21 22 23 21 C 0.000000 22 H 1.122751 0.000000 23 H 1.121400 1.807950 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 -1.496162 1.145449 -0.224231 2 6 0 -0.286964 0.733100 -0.990537 3 6 0 -0.293293 -0.740780 -0.989613 4 6 0 -1.504228 -1.140258 -0.219886 5 1 0 -0.057133 1.286224 -1.910795 6 1 0 -0.076417 -1.293344 -1.913687 7 8 0 -2.192961 0.007224 0.214955 8 8 0 -1.978129 2.222790 0.089669 9 8 0 -2.001946 -2.209233 0.096920 10 6 0 1.249356 1.312314 0.151492 11 6 0 0.847959 0.661618 1.392526 12 6 0 0.862866 -0.694319 1.382716 13 6 0 1.261827 -1.318369 0.127526 14 1 0 1.119151 2.406065 0.080669 15 1 0 0.471585 1.265509 2.227814 16 1 0 0.526327 -1.315493 2.222802 17 1 0 1.145169 -2.413095 0.042222 18 6 0 2.525104 0.772498 -0.415876 19 1 0 3.372104 1.139967 0.224195 20 1 0 2.688850 1.174553 -1.449029 21 6 0 2.524954 -0.756316 -0.445768 22 1 0 3.388444 -1.151338 0.153325 23 1 0 2.657694 -1.114911 -1.499963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945348 0.8339699 0.6324127 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 467.3400776099 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) = -0.631278930141E-01 A.U. after 13 cycles Convg = 0.2841D-08 -V/T = 0.9987 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 0.000535700 -0.000331381 -0.000351267 2 6 0.016311403 -0.014293360 -0.048576832 3 6 0.019039324 0.008180308 -0.049397606 4 6 -0.000561939 -0.000435230 -0.000036184 5 1 0.000055493 0.000149813 0.000077756 6 1 -0.000050507 0.000072898 -0.000011281 7 8 -0.000162595 0.000625451 0.000020382 8 8 -0.000185023 0.000439850 0.000320168 9 8 0.000181836 -0.000114785 0.000055561 10 6 -0.018160357 0.009080587 0.038953118 11 6 0.000237054 -0.000257974 0.001009363 12 6 0.000074251 -0.000161651 -0.000309108 13 6 -0.019927310 -0.003098817 0.038549429 14 1 -0.000100749 -0.000186266 -0.000197668 15 1 0.000162256 0.000148350 -0.001083812 16 1 -0.000011837 -0.000056774 0.000380888 17 1 -0.000009524 -0.000035816 -0.000130940 18 6 0.001443073 0.005391642 0.009195072 19 1 0.000111206 -0.000099835 0.000272961 20 1 0.000023399 0.000025605 0.000285263 21 6 0.001019254 -0.005096384 0.010986761 22 1 -0.000080921 0.000009642 0.000051192 23 1 0.000056511 0.000044126 -0.000063217 ------------------------------------------------------------------- Cartesian Forces: Max 0.049397606 RMS 0.011911628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050013351 RMS 0.006838003 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -9.73D-05 DEPred=-5.22D-05 R= 1.86D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.0363D+00 3.6502D-01 Trust test= 1.86D+00 RLast= 1.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00296 0.00602 0.00973 0.01720 0.02026 Eigenvalues --- 0.02129 0.02315 0.03003 0.03255 0.03373 Eigenvalues --- 0.03767 0.03917 0.04647 0.05295 0.05707 Eigenvalues --- 0.05977 0.06205 0.06767 0.08514 0.09398 Eigenvalues --- 0.09568 0.09675 0.10745 0.10897 0.11340 Eigenvalues --- 0.12103 0.12300 0.13062 0.13797 0.15364 Eigenvalues --- 0.16515 0.18038 0.19219 0.21491 0.23629 Eigenvalues --- 0.25105 0.29626 0.30479 0.30740 0.30849 Eigenvalues --- 0.30910 0.31418 0.33089 0.33384 0.33670 Eigenvalues --- 0.33840 0.34628 0.34810 0.35017 0.36707 Eigenvalues --- 0.39247 0.41590 0.41917 0.45659 0.49935 Eigenvalues --- 0.61208 0.65145 0.93963 1.125441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.12304027D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.33624 -0.12549 -0.59540 0.40375 -0.01910 Iteration 1 RMS(Cart)= 0.00469594 RMS(Int)= 0.00006646 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00006476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006476 Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000718 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000766 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000793 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81526 0.00553 -0.00180 0.00012 -0.00172 2.81354 R2 2.65503 -0.00036 0.00111 0.00067 0.00175 2.65678 R3 2.30786 -0.00161 -0.00028 -0.00008 -0.00037 2.30749 R4 5.45830 -0.01093 0.00057 0.00599 0.00668 5.46498 R5 2.78526 -0.00208 0.00167 0.00001 0.00173 2.78698 R6 2.07495 0.00000 -0.00035 0.00015 -0.00020 2.07476 R7 3.77945 -0.04894 0.00000 0.00000 0.00000 3.77945 R8 2.81463 0.00258 0.00041 0.00053 0.00093 2.81556 R9 2.07550 -0.00001 -0.00007 -0.00004 -0.00011 2.07539 R10 3.77945 -0.05001 0.00000 0.00000 0.00000 3.77945 R11 2.65918 0.00212 -0.00161 -0.00022 -0.00188 2.65731 R12 2.30732 -0.00018 0.00004 0.00007 0.00011 2.30743 R13 6.85936 0.00043 -0.01705 0.00451 -0.01263 6.84673 R14 6.40535 0.00366 0.00835 0.02345 0.03183 6.43718 R15 2.75453 -0.00237 -0.00063 0.00030 -0.00033 2.75420 R16 2.08578 0.00016 0.00005 0.00048 0.00053 2.08631 R17 2.82881 -0.00018 -0.00045 0.00037 -0.00006 2.82875 R18 2.56257 -0.00008 -0.00050 -0.00024 -0.00072 2.56185 R19 2.07358 -0.00015 -0.00012 0.00016 0.00004 2.07362 R20 2.75415 -0.00198 -0.00023 -0.00016 -0.00038 2.75377 R21 2.07428 -0.00034 -0.00017 -0.00019 -0.00033 2.07395 R22 2.08668 -0.00005 -0.00024 0.00004 -0.00020 2.08648 R23 2.82832 0.00061 0.00012 0.00060 0.00070 2.82902 R24 2.12301 -0.00020 -0.00100 -0.00009 -0.00109 2.12192 R25 2.11773 0.00018 0.00102 0.00009 0.00111 2.11884 R26 2.88959 0.00054 -0.00064 0.00044 -0.00020 2.88939 R27 2.12169 -0.00006 -0.00044 0.00026 -0.00018 2.12151 R28 2.11914 0.00002 0.00020 -0.00001 0.00018 2.11932 A1 1.91676 -0.00033 -0.00051 0.00041 0.00020 1.91696 A2 2.34158 -0.00130 0.00183 0.00084 0.00276 2.34434 A3 1.14047 -0.00299 0.00052 -0.00121 -0.00071 1.13976 A4 2.02483 0.00162 -0.00137 -0.00124 -0.00296 2.02187 A5 1.66274 -0.00088 -0.00299 -0.00010 -0.00310 1.65964 A6 1.90094 0.00084 0.00117 0.00328 0.00430 1.90524 A7 1.84728 0.00130 0.00021 -0.00014 0.00015 1.84743 A8 2.05056 -0.00070 0.00523 -0.00123 0.00399 2.05455 A9 2.10037 -0.00005 -0.00369 0.00048 -0.00327 2.09710 A10 1.84629 -0.00169 -0.00084 -0.00014 -0.00084 1.84545 A11 2.09639 0.00056 -0.00176 0.00115 -0.00066 2.09573 A12 2.04926 0.00082 0.00068 -0.00034 0.00027 2.04953 A13 1.91656 0.00224 0.00011 0.00048 0.00064 1.91719 A14 2.34665 -0.00124 -0.00128 -0.00027 -0.00158 2.34507 A15 2.01998 -0.00100 0.00117 -0.00021 0.00094 2.02092 A16 1.89789 -0.00152 0.00038 -0.00060 -0.00015 1.89773 A17 1.91112 -0.01684 0.00000 0.00000 0.00001 1.91113 A18 2.05388 -0.00106 -0.00199 -0.00042 -0.00240 2.05147 A19 1.97839 0.00220 0.00106 -0.00079 0.00029 1.97868 A20 2.01924 0.00096 -0.00034 -0.00049 -0.00088 2.01836 A21 1.23676 -0.01138 -0.00031 -0.00059 -0.00091 1.23586 A22 1.74403 0.00009 -0.00020 -0.00118 -0.00120 1.74283 A23 1.62636 0.00669 0.00330 0.00561 0.00879 1.63515 A24 2.02326 0.00075 0.00031 0.00037 0.00069 2.02395 A25 2.09081 0.00034 0.00179 0.00016 0.00193 2.09274 A26 2.16467 -0.00150 -0.00185 -0.00011 -0.00196 2.16271 A27 2.02349 -0.00051 -0.00043 -0.00017 -0.00058 2.02291 A28 2.16151 0.00050 -0.00106 0.00083 -0.00024 2.16127 A29 2.09527 -0.00014 0.00120 -0.00056 0.00061 2.09588 A30 1.91114 -0.02028 0.00000 0.00000 -0.00001 1.91114 A31 2.05117 -0.00105 0.00109 -0.00130 -0.00022 2.05096 A32 1.98244 0.00250 -0.00023 -0.00133 -0.00152 1.98092 A33 2.01736 0.00077 -0.00018 -0.00009 -0.00030 2.01707 A34 1.88455 0.00021 0.00233 -0.00015 0.00215 1.88670 A35 1.92258 0.00024 -0.00213 -0.00022 -0.00239 1.92019 A36 1.94751 -0.00082 -0.00024 -0.00026 -0.00040 1.94711 A37 1.87312 -0.00012 -0.00015 0.00004 -0.00008 1.87304 A38 1.91584 -0.00008 0.00219 0.00042 0.00257 1.91842 A39 1.91845 0.00059 -0.00190 0.00018 -0.00175 1.91670 A40 1.94771 0.00001 -0.00001 0.00011 0.00016 1.94787 A41 1.88868 0.00005 -0.00030 -0.00030 -0.00062 1.88805 A42 1.91761 -0.00009 -0.00011 0.00042 0.00030 1.91791 A43 1.91905 -0.00052 0.00051 -0.00033 0.00017 1.91922 A44 1.91567 0.00056 -0.00001 0.00029 0.00026 1.91593 A45 1.87347 -0.00002 -0.00008 -0.00022 -0.00029 1.87318 D1 0.00031 0.00077 0.00074 0.00208 0.00281 0.00311 D2 2.40354 0.00141 0.00059 0.00144 0.00203 2.40557 D3 3.13527 -0.00234 -0.00128 0.00456 0.00327 3.13854 D4 -0.74468 -0.00170 -0.00143 0.00391 0.00249 -0.74219 D5 1.51301 -0.00126 -0.00253 0.00129 -0.00118 1.51182 D6 -2.36694 -0.00062 -0.00267 0.00064 -0.00196 -2.36890 D7 0.00204 -0.00116 0.00059 -0.00251 -0.00189 0.00015 D8 -3.13426 0.00133 0.00219 -0.00449 -0.00228 -3.13654 D9 -1.14402 0.00232 0.00128 -0.00115 -0.00002 -1.14404 D10 0.66684 -0.00247 -0.00150 -0.00084 -0.00227 0.66457 D11 -1.32538 -0.00282 -0.00181 -0.00157 -0.00333 -1.32872 D12 2.76988 -0.00299 -0.00070 -0.00266 -0.00332 2.76656 D13 2.57646 -0.00224 -0.00022 -0.00026 -0.00060 2.57586 D14 0.58424 -0.00259 -0.00054 -0.00099 -0.00166 0.58258 D15 -1.60368 -0.00276 0.00058 -0.00208 -0.00164 -1.60533 D16 -1.61557 -0.00061 -0.00341 -0.00068 -0.00395 -1.61951 D17 2.67540 -0.00096 -0.00372 -0.00141 -0.00500 2.67039 D18 0.48748 -0.00112 -0.00261 -0.00250 -0.00499 0.48249 D19 -0.00237 -0.00010 -0.00169 -0.00086 -0.00254 -0.00491 D20 2.36801 -0.00018 -0.00338 -0.00039 -0.00374 2.36427 D21 -2.37991 -0.00045 -0.00626 0.00070 -0.00554 -2.38545 D22 -0.00952 -0.00052 -0.00794 0.00118 -0.00674 -0.01626 D23 0.00372 -0.00059 0.00212 -0.00062 0.00153 0.00526 D24 -3.13933 0.00007 0.00256 -0.00107 0.00149 -3.13784 D25 -2.39120 -0.00042 0.00498 -0.00184 0.00316 -2.38804 D26 0.74893 0.00024 0.00542 -0.00230 0.00311 0.75204 D27 -0.00360 0.00109 -0.00169 0.00194 0.00021 -0.00340 D28 3.13915 0.00056 -0.00203 0.00230 0.00025 3.13939 D29 1.39617 0.00293 0.00188 0.00296 0.00472 1.40089 D30 3.00115 -0.00261 0.00142 0.00119 0.00267 3.00382 D31 -0.04328 0.00196 -0.00118 -0.00350 -0.00469 -0.04797 D32 -2.45328 0.00610 0.00014 0.00056 0.00054 -2.45274 D33 -0.84831 0.00056 -0.00032 -0.00120 -0.00150 -0.84981 D34 2.39045 0.00513 -0.00292 -0.00589 -0.00886 2.38159 D35 -1.27592 -0.00140 -0.00768 -0.00099 -0.00867 -1.28458 D36 2.96686 -0.00151 -0.00768 -0.00084 -0.00849 2.95837 D37 0.83097 -0.00187 -0.00359 -0.00073 -0.00432 0.82665 D38 1.17249 0.00083 -0.01009 -0.00331 -0.01342 1.15907 D39 -0.86791 0.00072 -0.01009 -0.00315 -0.01325 -0.88116 D40 -3.00380 0.00036 -0.00600 -0.00305 -0.00907 -3.01288 D41 1.26867 -0.01106 0.00156 -0.00053 0.00110 1.26977 D42 -1.79058 -0.00882 0.00576 -0.00192 0.00387 -1.78671 D43 -0.01310 0.00154 0.00200 0.00064 0.00262 -0.01048 D44 -3.07235 0.00378 0.00620 -0.00075 0.00540 -3.06695 D45 3.02673 -0.00313 0.00497 0.00557 0.01056 3.03730 D46 -0.03252 -0.00089 0.00918 0.00418 0.01334 -0.01918 D47 -2.99200 -0.00002 -0.00006 -0.00250 -0.00256 -2.99456 D48 0.85880 -0.00327 -0.00089 0.00106 0.00021 0.85901 D49 0.07059 -0.00213 -0.00419 -0.00110 -0.00526 0.06533 D50 -2.36179 -0.00538 -0.00502 0.00246 -0.00250 -2.36429 D51 -0.80247 0.00214 -0.00306 -0.00264 -0.00572 -0.80818 D52 1.31124 0.00153 -0.00263 -0.00318 -0.00582 1.30542 D53 -2.93149 0.00149 -0.00296 -0.00338 -0.00636 -2.93785 D54 3.03404 -0.00026 -0.00441 0.00135 -0.00305 3.03098 D55 -1.13544 -0.00086 -0.00398 0.00081 -0.00316 -1.13860 D56 0.90501 -0.00091 -0.00431 0.00061 -0.00370 0.90131 D57 -0.02175 0.00006 0.00478 0.00219 0.00698 -0.01477 D58 -2.11768 0.00034 0.00484 0.00271 0.00755 -2.11014 D59 2.10839 0.00034 0.00463 0.00300 0.00764 2.11604 D60 2.06675 -0.00026 0.00900 0.00211 0.01112 2.07787 D61 -0.02919 0.00002 0.00905 0.00264 0.01169 -0.01750 D62 -2.08629 0.00002 0.00885 0.00292 0.01178 -2.07451 D63 -2.16001 -0.00010 0.00900 0.00252 0.01151 -2.14850 D64 2.02724 0.00018 0.00905 0.00305 0.01208 2.03932 D65 -0.02987 0.00018 0.00885 0.00333 0.01218 -0.01769 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.019866 0.001800 NO RMS Displacement 0.004688 0.001200 NO Predicted change in Energy=-1.976925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729808 -0.931820 2.271314 2 6 0 -0.304161 -0.596890 2.002880 3 6 0 -0.239171 0.875576 1.951123 4 6 0 -1.632142 1.349986 2.184497 5 1 0 0.464325 -1.164190 2.544189 6 1 0 0.570169 1.409259 2.467168 7 8 0 -2.486260 0.248890 2.372719 8 8 0 -2.349714 -1.974695 2.409656 9 8 0 -2.160966 2.448924 2.244646 10 6 0 0.026899 -1.256764 0.144126 11 6 0 -1.077103 -0.579138 -0.523844 12 6 0 -0.999445 0.773335 -0.575168 13 6 0 0.171198 1.368222 0.056684 14 1 0 -0.071600 -2.342313 0.319502 15 1 0 -1.943029 -1.156317 -0.871882 16 1 0 -1.788993 1.415564 -0.985820 17 1 0 0.193205 2.467539 0.157158 18 6 0 1.373758 -0.794730 -0.317647 19 1 0 1.553958 -1.214839 -1.343255 20 1 0 2.171559 -1.203975 0.355566 21 6 0 1.461251 0.731257 -0.357083 22 1 0 1.703235 1.074529 -1.398221 23 1 0 2.291096 1.081130 0.311273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488860 0.000000 3 C 2.364572 1.474808 0.000000 4 C 2.285545 2.363650 1.489931 0.000000 5 H 2.223213 1.097914 2.237695 3.293271 0.000000 6 H 3.287690 2.237108 1.098250 2.221168 2.576776 7 O 1.405909 2.369320 2.370629 1.406186 3.275995 8 O 1.221069 2.499620 3.576127 3.408682 2.931524 9 O 3.408231 3.575354 2.500974 1.221039 4.476212 10 C 2.777865 2.000000 2.807651 3.702793 2.441355 11 C 2.891940 2.642364 2.990616 3.371157 3.482975 12 C 3.397565 3.001211 2.640192 2.889391 3.953102 13 C 3.715993 2.806298 2.000000 2.789257 3.561841 14 H 2.923818 2.436051 3.611796 4.421150 2.573795 15 H 3.158408 3.356055 3.873122 3.964802 4.179110 16 H 4.015301 3.897053 3.364397 3.174872 4.918693 17 H 4.441089 3.611757 2.437130 2.948036 4.354409 18 C 4.043963 2.870436 3.246349 4.460489 3.025505 19 H 4.891659 3.876995 4.293958 5.401351 4.037585 20 H 4.354862 3.035027 3.561173 4.933137 2.776023 21 C 4.456137 3.232659 2.870554 4.051115 3.606101 22 H 5.410796 4.288446 3.876935 4.902701 4.699932 23 H 4.905242 3.523159 3.022187 4.355806 3.655745 6 7 8 9 10 6 H 0.000000 7 O 3.270647 0.000000 8 O 4.469918 2.228080 0.000000 9 O 2.930788 2.227637 4.430717 0.000000 10 C 3.577617 3.680976 3.361003 4.788638 0.000000 11 C 3.951377 3.325873 3.488917 4.243636 1.457457 12 C 3.481938 3.343007 4.275988 3.479666 2.385806 13 C 2.443623 3.698514 4.802766 3.375512 2.630402 14 H 4.370197 4.093973 3.113469 5.570240 1.104027 15 H 4.903835 3.577309 3.406409 4.770534 2.218779 16 H 4.181963 3.623133 4.830892 3.412052 3.422803 17 H 2.568697 4.124396 5.592282 3.146438 3.728036 18 C 3.641225 4.819434 4.763900 5.438833 1.496910 19 H 4.730017 5.681050 5.468124 6.332207 2.132128 20 H 3.721869 5.279678 5.025456 5.973530 2.155704 21 C 3.038110 4.823623 5.431434 4.779103 2.502159 22 H 4.041920 5.696800 6.342246 5.485570 3.259427 23 H 2.777975 5.269280 5.939562 5.042781 3.258876 11 12 13 14 15 11 C 0.000000 12 C 1.355672 0.000000 13 C 2.384843 1.457234 0.000000 14 H 2.197966 3.371735 3.727746 0.000000 15 H 1.097313 2.168398 3.421328 2.515598 0.000000 16 H 2.167728 1.097488 2.220677 4.333006 2.579008 17 H 3.370413 2.197508 1.104118 4.819870 4.330675 18 C 2.468950 2.856088 2.502925 2.211342 3.382159 19 H 2.828079 3.326058 3.247161 2.584260 3.529099 20 H 3.423096 3.851141 3.272151 2.515725 4.294035 21 C 2.861500 2.470699 1.497052 3.500604 3.926458 22 H 3.351034 2.841234 2.133106 4.216090 4.306849 23 H 3.846904 3.421721 2.154345 4.159610 4.932934 16 17 18 19 20 16 H 0.000000 17 H 2.518364 0.000000 18 C 3.915974 3.501648 0.000000 19 H 4.268736 4.202713 1.122869 0.000000 20 H 4.934296 4.175316 1.121243 1.807635 0.000000 21 C 3.380484 2.210670 1.529001 2.183671 2.181176 22 H 3.532993 2.576795 2.184107 2.294888 2.913190 23 H 4.294348 2.519331 2.180802 2.924433 2.288658 21 22 23 21 C 0.000000 22 H 1.122657 0.000000 23 H 1.121496 1.807759 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 -1.500554 1.143196 -0.223516 2 6 0 -0.290196 0.737685 -0.989869 3 6 0 -0.290526 -0.737121 -0.992569 4 6 0 -1.498836 -1.142347 -0.220771 5 1 0 -0.059104 1.290849 -1.909664 6 1 0 -0.074447 -1.285865 -1.919037 7 8 0 -2.191688 0.000601 0.216245 8 8 0 -1.990837 2.216121 0.091863 9 8 0 -1.990170 -2.214595 0.095159 10 6 0 1.246324 1.314255 0.153228 11 6 0 0.847983 0.660731 1.393556 12 6 0 0.863441 -0.694802 1.381707 13 6 0 1.263379 -1.315947 0.125618 14 1 0 1.116667 2.408725 0.088419 15 1 0 0.479244 1.261482 2.234522 16 1 0 0.524355 -1.317088 2.219716 17 1 0 1.149645 -2.410780 0.039118 18 6 0 2.522240 0.778156 -0.417187 19 1 0 3.371393 1.152318 0.215093 20 1 0 2.676835 1.177084 -1.453595 21 6 0 2.527106 -0.750601 -0.444070 22 1 0 3.389097 -1.141828 0.159479 23 1 0 2.665709 -1.111137 -1.496950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945782 0.8340494 0.6326234 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 467.3512563121 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) = -0.631616385213E-01 A.U. after 12 cycles Convg = 0.4242D-08 -V/T = 0.9987 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 -0.000177311 0.000084617 -0.000225053 2 6 0.017058417 -0.013258645 -0.049198665 3 6 0.018285044 0.008028158 -0.049496445 4 6 0.000050191 -0.000050930 0.000079842 5 1 -0.000143146 -0.000114128 0.000181874 6 1 -0.000040996 0.000105505 -0.000149554 7 8 -0.000010274 0.000105559 0.000023554 8 8 -0.000074625 -0.000045436 0.000273728 9 8 0.000063245 -0.000016912 0.000059018 10 6 -0.018389213 0.008351958 0.038704477 11 6 0.000028520 -0.000485862 0.000430951 12 6 -0.000103277 0.000066995 -0.000000544 13 6 -0.019298019 -0.003320692 0.038787480 14 1 -0.000014672 -0.000046920 0.000014025 15 1 0.000110732 -0.000010558 -0.000697812 16 1 0.000007341 0.000060605 0.000155309 17 1 -0.000014534 0.000002307 0.000042989 18 6 0.001733023 0.005454760 0.010171435 19 1 0.000019008 -0.000042084 0.000030638 20 1 -0.000049567 0.000027573 0.000034893 21 6 0.001035378 -0.004900716 0.010885083 22 1 -0.000047868 0.000012806 -0.000025501 23 1 -0.000027397 -0.000007961 -0.000081722 ------------------------------------------------------------------- Cartesian Forces: Max 0.049496445 RMS 0.011924234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050354378 RMS 0.006857469 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -3.37D-05 DEPred=-1.98D-05 R= 1.71D+00 SS= 1.41D+00 RLast= 6.28D-02 DXNew= 4.0363D+00 1.8833D-01 Trust test= 1.71D+00 RLast= 6.28D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00580 0.00638 0.01810 0.01985 Eigenvalues --- 0.02137 0.02246 0.02911 0.03014 0.03325 Eigenvalues --- 0.03729 0.03932 0.04711 0.05386 0.05705 Eigenvalues --- 0.05994 0.06295 0.06761 0.08309 0.09241 Eigenvalues --- 0.09408 0.09589 0.10796 0.10890 0.11237 Eigenvalues --- 0.12185 0.12487 0.13247 0.13878 0.15616 Eigenvalues --- 0.16241 0.18027 0.19199 0.21427 0.23546 Eigenvalues --- 0.25093 0.29648 0.30478 0.30747 0.30851 Eigenvalues --- 0.30924 0.31467 0.33001 0.33379 0.33666 Eigenvalues --- 0.33845 0.34632 0.34812 0.35015 0.36749 Eigenvalues --- 0.39250 0.41841 0.42111 0.45587 0.49770 Eigenvalues --- 0.61920 0.65542 0.93959 1.123091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.08608155D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.80528 -0.82820 -0.21861 0.42078 -0.17926 Iteration 1 RMS(Cart)= 0.00564977 RMS(Int)= 0.00002280 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001516 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81354 0.00590 -0.00074 0.00017 -0.00055 2.81298 R2 2.65678 -0.00063 0.00114 -0.00021 0.00093 2.65771 R3 2.30749 -0.00121 -0.00016 0.00003 -0.00014 2.30735 R4 5.46498 -0.01097 0.00207 0.00290 0.00492 5.46989 R5 2.78698 -0.00228 0.00080 -0.00036 0.00044 2.78743 R6 2.07476 0.00005 -0.00005 0.00012 0.00007 2.07483 R7 3.77945 -0.04911 0.00000 0.00000 0.00000 3.77945 R8 2.81556 0.00227 0.00058 -0.00057 0.00002 2.81558 R9 2.07539 -0.00005 -0.00015 0.00002 -0.00012 2.07527 R10 3.77945 -0.05035 0.00000 0.00000 0.00000 3.77945 R11 2.65731 0.00243 -0.00100 -0.00003 -0.00103 2.65628 R12 2.30743 -0.00004 0.00008 -0.00002 0.00006 2.30749 R13 6.84673 0.00057 -0.00183 -0.00283 -0.00465 6.84208 R14 6.43718 0.00352 0.01190 0.01277 0.02469 6.46188 R15 2.75420 -0.00209 0.00016 -0.00029 -0.00013 2.75406 R16 2.08631 0.00005 0.00049 -0.00028 0.00021 2.08652 R17 2.82875 -0.00008 0.00042 -0.00023 0.00018 2.82893 R18 2.56185 0.00037 0.00022 -0.00002 0.00019 2.56204 R19 2.07362 -0.00016 0.00020 -0.00001 0.00019 2.07381 R20 2.75377 -0.00155 0.00011 0.00038 0.00050 2.75427 R21 2.07395 -0.00026 -0.00011 0.00007 -0.00004 2.07391 R22 2.08648 0.00001 -0.00004 -0.00004 -0.00008 2.08640 R23 2.82902 0.00050 0.00099 -0.00103 -0.00004 2.82898 R24 2.12192 -0.00001 -0.00052 -0.00004 -0.00056 2.12135 R25 2.11884 -0.00002 0.00064 -0.00026 0.00039 2.11923 R26 2.88939 0.00060 0.00022 -0.00060 -0.00039 2.88901 R27 2.12151 0.00002 0.00013 -0.00021 -0.00008 2.12143 R28 2.11932 -0.00007 0.00011 -0.00032 -0.00021 2.11911 A1 1.91696 -0.00049 0.00044 -0.00067 -0.00029 1.91667 A2 2.34434 -0.00129 0.00161 0.00000 0.00161 2.34595 A3 1.13976 -0.00316 -0.00003 -0.00020 -0.00022 1.13954 A4 2.02187 0.00176 -0.00203 0.00069 -0.00131 2.02056 A5 1.65964 -0.00075 0.00168 0.00028 0.00196 1.66160 A6 1.90524 0.00082 -0.00039 0.00174 0.00138 1.90662 A7 1.84743 0.00124 -0.00016 0.00030 0.00012 1.84755 A8 2.05455 -0.00091 0.00112 -0.00154 -0.00043 2.05412 A9 2.09710 0.00015 -0.00117 0.00060 -0.00055 2.09656 A10 1.84545 -0.00145 -0.00025 0.00011 -0.00016 1.84529 A11 2.09573 0.00052 0.00038 0.00058 0.00097 2.09670 A12 2.04953 0.00069 -0.00035 0.00004 -0.00029 2.04923 A13 1.91719 0.00205 0.00044 -0.00027 0.00016 1.91736 A14 2.34507 -0.00107 -0.00084 -0.00019 -0.00103 2.34403 A15 2.02092 -0.00098 0.00040 0.00047 0.00087 2.02179 A16 1.89773 -0.00135 -0.00035 0.00054 0.00017 1.89790 A17 1.91113 -0.01700 0.00000 0.00000 0.00001 1.91113 A18 2.05147 -0.00103 -0.00140 0.00044 -0.00096 2.05051 A19 1.97868 0.00227 0.00025 -0.00002 0.00023 1.97890 A20 2.01836 0.00097 -0.00070 0.00023 -0.00046 2.01790 A21 1.23586 -0.01131 0.00037 -0.00023 0.00015 1.23601 A22 1.74283 -0.00003 -0.00159 -0.00171 -0.00335 1.73948 A23 1.63515 0.00658 0.00620 0.00328 0.00949 1.64464 A24 2.02395 0.00062 0.00039 -0.00070 -0.00032 2.02363 A25 2.09274 0.00026 0.00079 0.00056 0.00130 2.09404 A26 2.16271 -0.00126 -0.00067 0.00029 -0.00037 2.16234 A27 2.02291 -0.00056 -0.00057 0.00009 -0.00050 2.02241 A28 2.16127 0.00057 0.00069 0.00018 0.00089 2.16216 A29 2.09588 -0.00016 -0.00017 -0.00020 -0.00036 2.09551 A30 1.91114 -0.01991 0.00000 0.00000 0.00000 1.91114 A31 2.05096 -0.00108 -0.00043 0.00091 0.00048 2.05144 A32 1.98092 0.00263 -0.00142 -0.00015 -0.00159 1.97932 A33 2.01707 0.00077 0.00019 0.00039 0.00059 2.01766 A34 1.88670 0.00013 0.00104 -0.00005 0.00101 1.88771 A35 1.92019 0.00028 -0.00145 -0.00002 -0.00145 1.91874 A36 1.94711 -0.00071 -0.00013 0.00010 -0.00009 1.94702 A37 1.87304 -0.00009 -0.00008 0.00014 0.00006 1.87310 A38 1.91842 -0.00017 0.00154 -0.00002 0.00153 1.91995 A39 1.91670 0.00058 -0.00088 -0.00015 -0.00102 1.91567 A40 1.94787 0.00000 -0.00009 -0.00026 -0.00039 1.94748 A41 1.88805 0.00007 -0.00032 -0.00019 -0.00050 1.88756 A42 1.91791 -0.00009 0.00041 0.00000 0.00042 1.91833 A43 1.91922 -0.00050 0.00007 0.00024 0.00032 1.91954 A44 1.91593 0.00051 0.00018 0.00000 0.00020 1.91613 A45 1.87318 0.00000 -0.00026 0.00022 -0.00004 1.87313 D1 0.00311 0.00081 -0.00122 0.00005 -0.00117 0.00194 D2 2.40557 0.00148 -0.00202 -0.00026 -0.00229 2.40328 D3 3.13854 -0.00235 -0.00062 0.00296 0.00232 3.14086 D4 -0.74219 -0.00168 -0.00143 0.00265 0.00120 -0.74099 D5 1.51182 -0.00106 0.00055 0.00062 0.00117 1.51299 D6 -2.36890 -0.00039 -0.00025 0.00031 0.00005 -2.36885 D7 0.00015 -0.00122 0.00079 -0.00094 -0.00015 0.00001 D8 -3.13654 0.00130 0.00031 -0.00325 -0.00293 -3.13946 D9 -1.14404 0.00238 0.00023 -0.00087 -0.00063 -1.14466 D10 0.66457 -0.00224 -0.00260 -0.00147 -0.00407 0.66049 D11 -1.32872 -0.00252 -0.00352 -0.00124 -0.00476 -1.33348 D12 2.76656 -0.00291 -0.00412 -0.00204 -0.00615 2.76041 D13 2.57586 -0.00222 -0.00295 -0.00232 -0.00527 2.57059 D14 0.58258 -0.00250 -0.00388 -0.00209 -0.00596 0.57662 D15 -1.60533 -0.00289 -0.00447 -0.00290 -0.00735 -1.61267 D16 -1.61951 -0.00037 -0.00448 -0.00092 -0.00541 -1.62492 D17 2.67039 -0.00065 -0.00540 -0.00069 -0.00610 2.66429 D18 0.48249 -0.00104 -0.00600 -0.00149 -0.00749 0.47500 D19 -0.00491 -0.00010 0.00113 0.00080 0.00193 -0.00298 D20 2.36427 -0.00016 0.00071 0.00157 0.00228 2.36655 D21 -2.38545 -0.00026 0.00080 0.00222 0.00301 -2.38244 D22 -0.01626 -0.00031 0.00038 0.00299 0.00336 -0.01291 D23 0.00526 -0.00063 -0.00071 -0.00141 -0.00212 0.00313 D24 -3.13784 0.00012 -0.00127 -0.00121 -0.00247 -3.14031 D25 -2.38804 -0.00052 -0.00067 -0.00244 -0.00312 -2.39116 D26 0.75204 0.00022 -0.00124 -0.00223 -0.00346 0.74858 D27 -0.00340 0.00115 -0.00006 0.00147 0.00142 -0.00197 D28 3.13939 0.00056 0.00038 0.00131 0.00170 3.14109 D29 1.40089 0.00295 0.00372 -0.00068 0.00307 1.40397 D30 3.00382 -0.00267 0.00191 -0.00255 -0.00064 3.00318 D31 -0.04797 0.00201 -0.00380 -0.00433 -0.00813 -0.05610 D32 -2.45274 0.00624 0.00108 0.00025 0.00137 -2.45137 D33 -0.84981 0.00062 -0.00073 -0.00162 -0.00234 -0.85216 D34 2.38159 0.00530 -0.00643 -0.00341 -0.00983 2.37175 D35 -1.28458 -0.00134 -0.00595 -0.00040 -0.00635 -1.29093 D36 2.95837 -0.00146 -0.00566 -0.00054 -0.00620 2.95217 D37 0.82665 -0.00191 -0.00344 -0.00040 -0.00384 0.82282 D38 1.15907 0.00101 -0.00884 0.00060 -0.00823 1.15084 D39 -0.88116 0.00089 -0.00855 0.00047 -0.00808 -0.88924 D40 -3.01288 0.00045 -0.00633 0.00060 -0.00572 -3.01860 D41 1.26977 -0.01092 0.00091 0.00112 0.00202 1.27178 D42 -1.78671 -0.00877 0.00135 0.00023 0.00158 -1.78513 D43 -0.01048 0.00165 0.00121 0.00219 0.00339 -0.00709 D44 -3.06695 0.00380 0.00165 0.00129 0.00295 -3.06400 D45 3.03730 -0.00314 0.00726 0.00406 0.01130 3.04860 D46 -0.01918 -0.00099 0.00770 0.00317 0.01086 -0.00832 D47 -2.99456 -0.00001 -0.00083 0.00107 0.00024 -2.99432 D48 0.85901 -0.00337 0.00126 -0.00055 0.00070 0.85971 D49 0.06533 -0.00203 -0.00123 0.00195 0.00073 0.06606 D50 -2.36429 -0.00539 0.00087 0.00033 0.00119 -2.36310 D51 -0.80818 0.00212 -0.00523 -0.00164 -0.00687 -0.81505 D52 1.30542 0.00155 -0.00542 -0.00163 -0.00705 1.29838 D53 -2.93785 0.00153 -0.00569 -0.00147 -0.00715 -2.94500 D54 3.03098 -0.00037 -0.00293 -0.00346 -0.00639 3.02459 D55 -1.13860 -0.00094 -0.00312 -0.00345 -0.00657 -1.14517 D56 0.90131 -0.00095 -0.00339 -0.00329 -0.00667 0.89464 D57 -0.01477 0.00014 0.00577 0.00207 0.00784 -0.00693 D58 -2.11014 0.00038 0.00619 0.00232 0.00851 -2.10163 D59 2.11604 0.00038 0.00636 0.00190 0.00825 2.12429 D60 2.07787 -0.00026 0.00801 0.00206 0.01007 2.08794 D61 -0.01750 -0.00002 0.00843 0.00231 0.01074 -0.00676 D62 -2.07451 -0.00002 0.00859 0.00189 0.01048 -2.06403 D63 -2.14850 -0.00013 0.00831 0.00213 0.01045 -2.13805 D64 2.03932 0.00012 0.00872 0.00238 0.01111 2.05044 D65 -0.01769 0.00011 0.00889 0.00196 0.01086 -0.00683 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.024552 0.001800 NO RMS Displacement 0.005653 0.001200 NO Predicted change in Energy=-1.087012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733025 -0.930541 2.270644 2 6 0 -0.306459 -0.600066 2.003207 3 6 0 -0.236596 0.872436 1.952134 4 6 0 -1.627732 1.351166 2.187697 5 1 0 0.459601 -1.169579 2.545710 6 1 0 0.574974 1.404013 2.466712 7 8 0 -2.485446 0.253183 2.373678 8 8 0 -2.357558 -1.970374 2.410415 9 8 0 -2.151473 2.452386 2.251096 10 6 0 0.027877 -1.256691 0.143890 11 6 0 -1.075821 -0.581179 -0.526568 12 6 0 -1.001284 0.771656 -0.575620 13 6 0 0.168596 1.367613 0.057240 14 1 0 -0.069458 -2.342723 0.317609 15 1 0 -1.936548 -1.160037 -0.884874 16 1 0 -1.791692 1.413516 -0.985132 17 1 0 0.188935 2.466682 0.160285 18 6 0 1.375146 -0.792846 -0.315173 19 1 0 1.561994 -1.217991 -1.337184 20 1 0 2.170556 -1.196166 0.364754 21 6 0 1.458607 0.733007 -0.360189 22 1 0 1.694379 1.073687 -1.403554 23 1 0 2.290687 1.087388 0.302807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488566 0.000000 3 C 2.364630 1.475043 0.000000 4 C 2.285641 2.363706 1.489943 0.000000 5 H 2.222703 1.097954 2.237599 3.292307 0.000000 6 H 3.288685 2.237877 1.098185 2.220935 2.577388 7 O 1.406399 2.369234 2.370337 1.405641 3.275232 8 O 1.220996 2.500115 3.576321 3.408061 2.931887 9 O 3.408765 3.575330 2.500474 1.221069 4.474721 10 C 2.780330 2.000000 2.805865 3.703932 2.441867 11 C 2.894541 2.644246 2.993536 3.377247 3.484628 12 C 3.396195 3.002458 2.642810 2.892091 3.955412 13 C 3.714409 2.807886 2.000000 2.786738 3.565741 14 H 2.928491 2.436034 3.610659 4.423829 2.573053 15 H 3.170392 3.363298 3.881932 3.980226 4.184558 16 H 4.012247 3.897512 3.367287 3.177674 4.920116 17 H 4.437192 3.612024 2.435861 2.941947 4.357282 18 C 4.045509 2.870513 3.242153 4.458522 3.027342 19 H 4.894508 3.877004 4.292368 5.403675 4.036643 20 H 4.352117 3.029103 3.548700 4.923313 2.772119 21 C 4.458160 3.237002 2.870538 4.049608 3.614152 22 H 5.409600 4.290784 3.876830 4.900051 4.706762 23 H 4.912707 3.533275 3.025499 4.356191 3.671157 6 7 8 9 10 6 H 0.000000 7 O 3.270968 0.000000 8 O 4.470951 2.227535 0.000000 9 O 2.929007 2.227792 4.430424 0.000000 10 C 3.574097 3.683541 3.367014 4.790317 0.000000 11 C 3.952953 3.330861 3.492647 4.251466 1.457388 12 C 3.484286 3.342141 4.274882 3.483979 2.385595 13 C 2.443772 3.694831 4.802192 3.372307 2.629502 14 H 4.367147 4.099164 3.123121 5.573709 1.104137 15 H 4.910726 3.593973 3.419477 4.788539 2.219609 16 H 4.185263 3.620673 4.827076 3.417874 3.422796 17 H 2.568637 4.117159 5.588844 3.138344 3.726891 18 C 3.633917 4.819571 4.769537 5.436388 1.497005 19 H 4.724272 5.684771 5.474803 6.335397 2.132743 20 H 3.704733 5.273969 5.028712 5.962395 2.154882 21 C 3.036845 4.822843 5.435774 4.775746 2.501996 22 H 4.042419 5.693123 6.342781 5.481593 3.256144 23 H 2.779642 5.272177 5.949631 5.039032 3.261943 11 12 13 14 15 11 C 0.000000 12 C 1.355774 0.000000 13 C 2.384784 1.457497 0.000000 14 H 2.197372 3.371279 3.727070 0.000000 15 H 1.097411 2.168362 3.421729 2.516096 0.000000 16 H 2.168308 1.097465 2.220670 4.332732 2.579576 17 H 3.370583 2.198020 1.104077 4.818910 4.331643 18 C 2.469156 2.857083 2.502406 2.211202 3.380342 19 H 2.832084 3.333028 3.251357 2.581666 3.528136 20 H 3.422225 3.849311 3.267318 2.516839 4.293155 21 C 2.859736 2.469609 1.497030 3.500644 3.922498 22 H 3.343904 2.836072 2.132681 4.212527 4.294437 23 H 3.847773 3.421754 2.154554 4.163672 4.932649 16 17 18 19 20 16 H 0.000000 17 H 2.518734 0.000000 18 C 3.917365 3.501097 0.000000 19 H 4.277381 4.207674 1.122572 0.000000 20 H 4.932752 4.169543 1.121447 1.807599 0.000000 21 C 3.379066 2.211015 1.528797 2.184400 2.180395 22 H 3.527500 2.579223 2.184132 2.296458 2.916486 23 H 4.293130 2.517961 2.180686 2.921530 2.287551 21 22 23 21 C 0.000000 22 H 1.122614 0.000000 23 H 1.121386 1.807606 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 1.502191 -1.142281 -0.221969 2 6 0 0.292511 -0.738772 -0.989877 3 6 0 0.289977 0.736268 -0.992079 4 6 0 1.497863 1.143356 -0.220573 5 1 0 0.064827 -1.291572 -1.910787 6 1 0 0.072285 1.285796 -1.917627 7 8 0 2.191333 0.002044 0.217987 8 8 0 1.996476 -2.213425 0.092930 9 8 0 1.987615 2.216990 0.093211 10 6 0 -1.247994 -1.315002 0.148016 11 6 0 -0.852966 -0.667176 1.392305 12 6 0 -0.864336 0.688530 1.384837 13 6 0 -1.261453 1.314403 0.129895 14 1 0 -1.120448 -2.409673 0.080589 15 1 0 -0.496133 -1.271527 2.235953 16 1 0 -0.524709 1.307867 2.224780 17 1 0 -1.144490 2.409053 0.045954 18 6 0 -2.521542 -0.775291 -0.424532 19 1 0 -3.374202 -1.156004 0.198523 20 1 0 -2.668403 -1.165593 -1.465560 21 6 0 -2.526944 0.753416 -0.440127 22 1 0 -3.386643 1.140236 0.169424 23 1 0 -2.669315 1.121830 -1.489655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943396 0.8335384 0.6324537 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 467.3084118196 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) = -0.631800316865E-01 A.U. after 17 cycles Convg = 0.5430D-08 -V/T = 0.9987 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 -0.000507792 0.000381755 0.000033653 2 6 0.017459191 -0.012988323 -0.049572713 3 6 0.017922545 0.008060748 -0.049617241 4 6 0.000279744 0.000099869 0.000079625 5 1 -0.000136922 -0.000141107 0.000143286 6 1 0.000013163 0.000033761 -0.000134781 7 8 -0.000109901 -0.000173351 0.000012500 8 8 0.000021235 -0.000174989 0.000137588 9 8 -0.000050194 0.000011276 0.000040009 10 6 -0.018520588 0.007873791 0.038701467 11 6 0.000023508 -0.000112832 0.000000797 12 6 -0.000030648 -0.000005235 0.000261301 13 6 -0.019293821 -0.003446429 0.039015816 14 1 0.000026281 -0.000014216 0.000038384 15 1 0.000077975 0.000003514 -0.000308339 16 1 0.000026614 0.000000002 0.000064581 17 1 -0.000019779 0.000023679 -0.000035523 18 6 0.001769855 0.005366549 0.010638045 19 1 -0.000020351 -0.000000387 -0.000094810 20 1 -0.000033002 -0.000016755 -0.000061072 21 6 0.001100894 -0.004783336 0.010770923 22 1 -0.000006677 0.000005083 -0.000075882 23 1 0.000008670 -0.000003066 -0.000037614 ------------------------------------------------------------------- Cartesian Forces: Max 0.049617241 RMS 0.011962688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050502044 RMS 0.006872434 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.84D-05 DEPred=-1.09D-05 R= 1.69D+00 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 4.0363D+00 1.6611D-01 Trust test= 1.69D+00 RLast= 5.54D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00254 0.00469 0.00570 0.01771 0.01926 Eigenvalues --- 0.02120 0.02216 0.02634 0.03011 0.03326 Eigenvalues --- 0.03740 0.03949 0.04721 0.05249 0.05687 Eigenvalues --- 0.05995 0.06234 0.06818 0.08163 0.09219 Eigenvalues --- 0.09414 0.09592 0.10807 0.10909 0.11312 Eigenvalues --- 0.12108 0.12308 0.13045 0.13728 0.15500 Eigenvalues --- 0.16446 0.18131 0.19229 0.21415 0.23772 Eigenvalues --- 0.25125 0.29851 0.30523 0.30843 0.30889 Eigenvalues --- 0.30925 0.31430 0.33018 0.33367 0.33677 Eigenvalues --- 0.33855 0.34594 0.34815 0.35010 0.36875 Eigenvalues --- 0.39313 0.41880 0.42800 0.46563 0.50377 Eigenvalues --- 0.62489 0.65450 0.93968 1.126031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.08311428D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75643 -0.79045 -0.14526 0.22943 -0.05015 Iteration 1 RMS(Cart)= 0.00487068 RMS(Int)= 0.00001347 Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81298 0.00612 0.00027 0.00052 0.00079 2.81378 R2 2.65771 -0.00075 0.00032 -0.00013 0.00019 2.65790 R3 2.30735 -0.00112 -0.00007 0.00009 0.00002 2.30737 R4 5.46989 -0.01097 0.00230 0.00051 0.00280 5.47269 R5 2.78743 -0.00236 -0.00008 -0.00035 -0.00043 2.78700 R6 2.07483 0.00005 0.00015 0.00008 0.00023 2.07507 R7 3.77945 -0.04931 0.00000 0.00000 0.00000 3.77945 R8 2.81558 0.00224 -0.00007 -0.00003 -0.00010 2.81548 R9 2.07527 -0.00004 0.00000 -0.00017 -0.00017 2.07510 R10 3.77945 -0.05050 0.00000 0.00000 0.00000 3.77945 R11 2.65628 0.00254 -0.00022 0.00008 -0.00014 2.65614 R12 2.30749 0.00003 0.00001 0.00005 0.00005 2.30754 R13 6.84208 0.00063 0.00175 -0.00470 -0.00296 6.83912 R14 6.46188 0.00340 0.01127 0.00529 0.01657 6.47845 R15 2.75406 -0.00188 -0.00015 0.00023 0.00008 2.75415 R16 2.08652 0.00002 0.00008 0.00009 0.00017 2.08668 R17 2.82893 -0.00007 0.00002 0.00033 0.00034 2.82927 R18 2.56204 0.00022 -0.00032 0.00027 -0.00004 2.56200 R19 2.07381 -0.00028 0.00012 -0.00003 0.00009 2.07390 R20 2.75427 -0.00156 0.00035 -0.00047 -0.00012 2.75415 R21 2.07391 -0.00029 -0.00003 -0.00009 -0.00013 2.07378 R22 2.08640 0.00002 -0.00004 0.00008 0.00005 2.08645 R23 2.82898 0.00062 -0.00045 0.00107 0.00062 2.82959 R24 2.12135 0.00008 -0.00020 0.00028 0.00008 2.12144 R25 2.11923 -0.00005 -0.00003 0.00007 0.00004 2.11927 R26 2.88901 0.00075 -0.00032 0.00081 0.00049 2.88949 R27 2.12143 0.00007 -0.00007 0.00036 0.00029 2.12172 R28 2.11911 -0.00002 -0.00025 0.00019 -0.00006 2.11906 A1 1.91667 -0.00047 -0.00014 0.00049 0.00033 1.91700 A2 2.34595 -0.00128 0.00061 -0.00065 -0.00004 2.34591 A3 1.13954 -0.00334 -0.00004 -0.00063 -0.00066 1.13888 A4 2.02056 0.00175 -0.00046 0.00015 -0.00029 2.02027 A5 1.66160 -0.00066 0.00313 0.00049 0.00362 1.66522 A6 1.90662 0.00085 -0.00053 0.00070 0.00018 1.90680 A7 1.84755 0.00115 0.00004 -0.00058 -0.00055 1.84701 A8 2.05412 -0.00087 -0.00182 -0.00050 -0.00232 2.05180 A9 2.09656 0.00018 0.00068 0.00003 0.00071 2.09727 A10 1.84529 -0.00134 0.00002 0.00042 0.00043 1.84572 A11 2.09670 0.00041 0.00122 -0.00014 0.00108 2.09778 A12 2.04923 0.00072 -0.00040 0.00060 0.00020 2.04943 A13 1.91736 0.00198 0.00015 0.00005 0.00019 1.91754 A14 2.34403 -0.00093 -0.00045 0.00019 -0.00026 2.34378 A15 2.02179 -0.00104 0.00030 -0.00024 0.00007 2.02186 A16 1.89790 -0.00132 0.00000 -0.00038 -0.00039 1.89751 A17 1.91113 -0.01704 0.00000 0.00000 0.00000 1.91113 A18 2.05051 -0.00100 -0.00012 0.00004 -0.00008 2.05044 A19 1.97890 0.00229 -0.00013 -0.00017 -0.00030 1.97860 A20 2.01790 0.00097 -0.00021 -0.00013 -0.00033 2.01757 A21 1.23601 -0.01124 0.00050 0.00061 0.00112 1.23712 A22 1.73948 -0.00005 -0.00261 -0.00152 -0.00415 1.73533 A23 1.64464 0.00646 0.00580 0.00154 0.00736 1.65200 A24 2.02363 0.00063 -0.00030 0.00025 -0.00005 2.02358 A25 2.09404 0.00020 0.00043 0.00029 0.00069 2.09473 A26 2.16234 -0.00119 0.00022 -0.00049 -0.00025 2.16208 A27 2.02241 -0.00050 -0.00010 0.00027 0.00015 2.02257 A28 2.16216 0.00047 0.00085 -0.00035 0.00050 2.16266 A29 2.09551 -0.00012 -0.00060 0.00014 -0.00046 2.09506 A30 1.91114 -0.01977 0.00000 0.00000 0.00000 1.91114 A31 2.05144 -0.00111 -0.00009 -0.00034 -0.00043 2.05100 A32 1.97932 0.00267 -0.00132 0.00014 -0.00119 1.97813 A33 2.01766 0.00077 0.00028 0.00002 0.00030 2.01796 A34 1.88771 0.00014 0.00004 -0.00011 -0.00006 1.88765 A35 1.91874 0.00029 -0.00050 0.00025 -0.00025 1.91850 A36 1.94702 -0.00071 0.00003 -0.00001 0.00000 1.94702 A37 1.87310 -0.00009 0.00013 -0.00010 0.00002 1.87313 A38 1.91995 -0.00026 0.00051 -0.00047 0.00005 1.92000 A39 1.91567 0.00065 -0.00021 0.00043 0.00023 1.91590 A40 1.94748 -0.00002 -0.00029 0.00006 -0.00024 1.94724 A41 1.88756 0.00009 -0.00036 -0.00008 -0.00044 1.88712 A42 1.91833 -0.00007 0.00029 0.00050 0.00080 1.91912 A43 1.91954 -0.00053 0.00009 -0.00037 -0.00028 1.91926 A44 1.91613 0.00053 0.00024 0.00003 0.00027 1.91640 A45 1.87313 0.00000 0.00004 -0.00014 -0.00010 1.87303 D1 0.00194 0.00088 -0.00212 0.00095 -0.00117 0.00077 D2 2.40328 0.00153 -0.00288 -0.00013 -0.00300 2.40028 D3 3.14086 -0.00239 0.00056 0.00173 0.00228 -3.14004 D4 -0.74099 -0.00174 -0.00020 0.00066 0.00046 -0.74053 D5 1.51299 -0.00096 0.00159 0.00104 0.00264 1.51563 D6 -2.36885 -0.00031 0.00084 -0.00003 0.00081 -2.36804 D7 0.00001 -0.00129 0.00063 -0.00126 -0.00063 -0.00062 D8 -3.13946 0.00131 -0.00150 -0.00187 -0.00337 3.14035 D9 -1.14466 0.00247 -0.00046 -0.00073 -0.00118 -1.14584 D10 0.66049 -0.00207 -0.00290 -0.00028 -0.00318 0.65731 D11 -1.33348 -0.00241 -0.00340 -0.00103 -0.00443 -1.33791 D12 2.76041 -0.00286 -0.00461 -0.00060 -0.00520 2.75522 D13 2.57059 -0.00207 -0.00452 0.00008 -0.00443 2.56616 D14 0.57662 -0.00241 -0.00501 -0.00067 -0.00567 0.57095 D15 -1.61267 -0.00286 -0.00622 -0.00024 -0.00644 -1.61911 D16 -1.62492 -0.00018 -0.00372 0.00069 -0.00304 -1.62797 D17 2.66429 -0.00052 -0.00422 -0.00006 -0.00429 2.66001 D18 0.47500 -0.00097 -0.00543 0.00037 -0.00506 0.46994 D19 -0.00298 -0.00015 0.00267 -0.00029 0.00238 -0.00060 D20 2.36655 -0.00014 0.00330 0.00095 0.00425 2.37080 D21 -2.38244 -0.00029 0.00475 0.00110 0.00585 -2.37659 D22 -0.01291 -0.00028 0.00539 0.00234 0.00772 -0.00519 D23 0.00313 -0.00063 -0.00242 -0.00045 -0.00288 0.00025 D24 -3.14031 0.00015 -0.00276 -0.00048 -0.00324 3.13963 D25 -2.39116 -0.00051 -0.00388 -0.00127 -0.00515 -2.39630 D26 0.74858 0.00027 -0.00421 -0.00130 -0.00550 0.74307 D27 -0.00197 0.00119 0.00113 0.00106 0.00220 0.00022 D28 3.14109 0.00058 0.00140 0.00108 0.00248 -3.13961 D29 1.40397 0.00295 0.00179 0.00108 0.00288 1.40685 D30 3.00318 -0.00268 -0.00091 -0.00048 -0.00139 3.00179 D31 -0.05610 0.00206 -0.00547 -0.00107 -0.00654 -0.06264 D32 -2.45137 0.00629 0.00112 0.00070 0.00185 -2.44952 D33 -0.85216 0.00066 -0.00157 -0.00085 -0.00242 -0.85458 D34 2.37175 0.00540 -0.00614 -0.00145 -0.00758 2.36418 D35 -1.29093 -0.00133 -0.00292 0.00016 -0.00276 -1.29369 D36 2.95217 -0.00147 -0.00282 0.00021 -0.00262 2.94955 D37 0.82282 -0.00201 -0.00224 -0.00050 -0.00273 0.82008 D38 1.15084 0.00108 -0.00354 -0.00013 -0.00367 1.14717 D39 -0.88924 0.00095 -0.00344 -0.00009 -0.00352 -0.89277 D40 -3.01860 0.00041 -0.00285 -0.00080 -0.00364 -3.02224 D41 1.27178 -0.01084 0.00139 0.00152 0.00291 1.27469 D42 -1.78513 -0.00874 -0.00061 0.00081 0.00020 -1.78493 D43 -0.00709 0.00167 0.00204 0.00153 0.00356 -0.00352 D44 -3.06400 0.00377 0.00004 0.00082 0.00086 -3.06314 D45 3.04860 -0.00320 0.00680 0.00219 0.00899 3.05759 D46 -0.00832 -0.00110 0.00480 0.00148 0.00629 -0.00203 D47 -2.99432 -0.00006 -0.00057 -0.00161 -0.00217 -2.99649 D48 0.85971 -0.00343 0.00079 -0.00139 -0.00060 0.85911 D49 0.06606 -0.00204 0.00142 -0.00096 0.00046 0.06652 D50 -2.36310 -0.00541 0.00278 -0.00074 0.00204 -2.36106 D51 -0.81505 0.00216 -0.00452 0.00025 -0.00427 -0.81932 D52 1.29838 0.00154 -0.00483 -0.00023 -0.00506 1.29332 D53 -2.94500 0.00155 -0.00482 -0.00018 -0.00500 -2.95000 D54 3.02459 -0.00032 -0.00304 0.00061 -0.00243 3.02216 D55 -1.14517 -0.00093 -0.00335 0.00014 -0.00322 -1.14839 D56 0.89464 -0.00093 -0.00335 0.00019 -0.00315 0.89148 D57 -0.00693 0.00016 0.00499 0.00044 0.00542 -0.00150 D58 -2.10163 0.00041 0.00557 0.00075 0.00632 -2.09531 D59 2.12429 0.00042 0.00533 0.00113 0.00645 2.13075 D60 2.08794 -0.00030 0.00541 -0.00002 0.00539 2.09332 D61 -0.00676 -0.00005 0.00599 0.00029 0.00628 -0.00048 D62 -2.06403 -0.00004 0.00575 0.00067 0.00641 -2.05761 D63 -2.13805 -0.00018 0.00574 -0.00016 0.00558 -2.13247 D64 2.05044 0.00007 0.00633 0.00014 0.00648 2.05691 D65 -0.00683 0.00008 0.00608 0.00053 0.00661 -0.00022 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.019618 0.001800 NO RMS Displacement 0.004874 0.001200 NO Predicted change in Energy=-5.959004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736877 -0.928041 2.269194 2 6 0 -0.308781 -0.601649 2.002568 3 6 0 -0.235090 0.870503 1.953305 4 6 0 -1.624209 1.353226 2.192259 5 1 0 0.453516 -1.174348 2.547262 6 1 0 0.579419 1.400122 2.465059 7 8 0 -2.485782 0.257796 2.374879 8 8 0 -2.364330 -1.966050 2.409537 9 8 0 -2.143639 2.456209 2.260817 10 6 0 0.029538 -1.257700 0.143769 11 6 0 -1.073934 -0.583865 -0.528839 12 6 0 -1.002669 0.769213 -0.575351 13 6 0 0.166030 1.366941 0.057876 14 1 0 -0.066190 -2.344115 0.316547 15 1 0 -1.930219 -1.164325 -0.895255 16 1 0 -1.793461 1.410233 -0.985258 17 1 0 0.184169 2.466082 0.160814 18 6 0 1.376943 -0.791623 -0.313218 19 1 0 1.567350 -1.219023 -1.333681 20 1 0 2.171497 -1.191417 0.369820 21 6 0 1.456718 0.734569 -0.362016 22 1 0 1.687750 1.073165 -1.407284 23 1 0 2.290512 1.092636 0.296783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488986 0.000000 3 C 2.364299 1.474818 0.000000 4 C 2.285343 2.363867 1.489890 0.000000 5 H 2.221669 1.098077 2.237941 3.291140 0.000000 6 H 3.289974 2.238277 1.098095 2.220945 2.578858 7 O 1.406498 2.369935 2.370390 1.405569 3.274176 8 O 1.221006 2.500499 3.576009 3.407724 2.930190 9 O 3.408617 3.575456 2.500317 1.221097 4.473054 10 C 2.783223 1.999999 2.806011 3.707846 2.442025 11 C 2.896021 2.644579 2.996646 3.385188 3.484849 12 C 3.392812 3.001068 2.644531 2.896040 3.955834 13 C 3.711863 2.807600 2.000001 2.785810 3.569011 14 H 2.934160 2.436741 3.611270 4.429001 2.571875 15 H 3.179143 3.367944 3.889510 3.995553 4.187269 16 H 4.007765 3.896030 3.369716 3.182531 4.920129 17 H 4.433481 3.611929 2.436119 2.938613 4.361240 18 C 4.047634 2.870648 3.240130 4.459227 3.030106 19 H 4.897274 3.877057 4.291758 5.406918 4.037863 20 H 4.353433 3.027453 3.542683 4.919743 2.773626 21 C 4.459439 3.239402 2.870785 4.049589 3.621365 22 H 5.408270 4.291646 3.877106 4.899410 4.713076 23 H 4.918679 3.540709 3.028543 4.357267 3.684891 6 7 8 9 10 6 H 0.000000 7 O 3.272384 0.000000 8 O 4.472119 2.227430 0.000000 9 O 2.927811 2.227799 4.430259 0.000000 10 C 3.571383 3.688009 3.371360 4.795592 0.000000 11 C 3.953885 3.336658 3.494226 4.262452 1.457431 12 C 3.484988 3.341411 4.271457 3.491649 2.385574 13 C 2.442647 3.691993 4.800194 3.372540 2.629590 14 H 4.364885 4.106227 3.131292 5.580241 1.104225 15 H 4.915931 3.608996 3.428246 4.807765 2.220121 16 H 4.187523 3.619107 4.821806 3.428365 3.422849 17 H 2.569443 4.111842 5.585284 3.135091 3.727030 18 C 3.627481 4.821596 4.773866 5.437698 1.497186 19 H 4.718723 5.688786 5.479766 6.340282 2.132890 20 H 3.693347 5.273587 5.033311 5.958308 2.154874 21 C 3.033969 4.822988 5.438314 4.775549 2.502358 22 H 4.041082 5.691041 6.342263 5.481543 3.253976 23 H 2.779174 5.275264 5.957083 5.037703 3.264888 11 12 13 14 15 11 C 0.000000 12 C 1.355752 0.000000 13 C 2.384824 1.457433 0.000000 14 H 2.197432 3.371244 3.727300 0.000000 15 H 1.097460 2.168238 3.421991 2.516937 0.000000 16 H 2.168517 1.097398 2.220272 4.332816 2.579759 17 H 3.370553 2.197701 1.104101 4.819225 4.331949 18 C 2.469100 2.857880 2.502682 2.211214 3.378608 19 H 2.833298 3.336637 3.253818 2.580220 3.525365 20 H 3.421919 3.848734 3.265639 2.517695 4.292461 21 C 2.858374 2.468866 1.497357 3.501142 3.919373 22 H 3.338310 2.832464 2.132751 4.210190 4.284651 23 H 3.848610 3.422026 2.155398 4.167215 4.932483 16 17 18 19 20 16 H 0.000000 17 H 2.517801 0.000000 18 C 3.918070 3.501437 0.000000 19 H 4.281289 4.210309 1.122617 0.000000 20 H 4.932111 4.167788 1.121469 1.807670 0.000000 21 C 3.377665 2.211531 1.529055 2.184695 2.180807 22 H 3.522861 2.580680 2.184265 2.296527 2.918980 23 H 4.292241 2.518238 2.181087 2.919784 2.288318 21 22 23 21 C 0.000000 22 H 1.122768 0.000000 23 H 1.121356 1.807636 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 1.501736 -1.142478 -0.220484 2 6 0 0.292674 -0.738044 -0.989693 3 6 0 0.291111 0.736773 -0.990363 4 6 0 1.500027 1.142864 -0.220049 5 1 0 0.068951 -1.290470 -1.911945 6 1 0 0.071066 1.288386 -1.914006 7 8 0 2.191796 0.001197 0.220038 8 8 0 1.996491 -2.213984 0.092482 9 8 0 1.991789 2.216272 0.091469 10 6 0 -1.252441 -1.315040 0.141541 11 6 0 -0.859176 -0.674109 1.390002 12 6 0 -0.864042 0.681633 1.387898 13 6 0 -1.257667 1.314538 0.135459 14 1 0 -1.128580 -2.409948 0.069778 15 1 0 -0.513037 -1.283316 2.234675 16 1 0 -0.524161 1.296416 2.230989 17 1 0 -1.137171 2.409253 0.057252 18 6 0 -2.523071 -0.768824 -0.431793 19 1 0 -3.378673 -1.152478 0.185478 20 1 0 -2.666692 -1.151637 -1.476073 21 6 0 -2.525632 0.760222 -0.436449 22 1 0 -3.383160 1.144034 0.178320 23 1 0 -2.670254 1.136668 -1.482782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942680 0.8327547 0.6320319 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 467.2401408193 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) = -0.631889933656E-01 A.U. after 11 cycles Convg = 0.5891D-08 -V/T = 0.9987 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 -0.000471140 0.000329685 0.000165194 2 6 0.017291229 -0.013247156 -0.049503929 3 6 0.017824693 0.008301244 -0.049851387 4 6 0.000242213 0.000166953 0.000048432 5 1 -0.000072515 -0.000052462 0.000064395 6 1 0.000039251 -0.000006412 -0.000028071 7 8 0.000069461 -0.000264234 -0.000016985 8 8 0.000067595 -0.000136606 0.000013300 9 8 -0.000043432 -0.000006902 -0.000000786 10 6 -0.018568567 0.007869041 0.038709280 11 6 0.000020663 -0.000053043 -0.000221702 12 6 -0.000004698 -0.000063469 0.000169387 13 6 -0.018981757 -0.003544392 0.039097465 14 1 0.000023119 0.000063418 0.000066658 15 1 0.000023521 0.000008058 -0.000032441 16 1 -0.000037209 -0.000019478 0.000038918 17 1 0.000028259 -0.000002924 0.000007181 18 6 0.001665050 0.005496036 0.010680317 19 1 -0.000022931 0.000035073 -0.000055921 20 1 -0.000041979 0.000018127 -0.000077133 21 6 0.001018648 -0.004851469 0.010731657 22 1 -0.000013470 -0.000015104 0.000012568 23 1 -0.000056003 -0.000023984 -0.000016396 ------------------------------------------------------------------- Cartesian Forces: Max 0.049851387 RMS 0.011972781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050580236 RMS 0.006883299 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -8.96D-06 DEPred=-5.96D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 4.00D-02 DXNew= 4.0363D+00 1.2000D-01 Trust test= 1.50D+00 RLast= 4.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00266 0.00459 0.00613 0.01545 0.01927 Eigenvalues --- 0.02105 0.02209 0.02492 0.03017 0.03280 Eigenvalues --- 0.03727 0.03926 0.04699 0.05183 0.05676 Eigenvalues --- 0.05950 0.06171 0.06810 0.08073 0.09217 Eigenvalues --- 0.09413 0.09599 0.10637 0.10812 0.11323 Eigenvalues --- 0.11446 0.12264 0.12775 0.13745 0.15420 Eigenvalues --- 0.16858 0.17933 0.19190 0.21339 0.23843 Eigenvalues --- 0.25115 0.30031 0.30522 0.30761 0.30854 Eigenvalues --- 0.31028 0.31482 0.33170 0.33366 0.33675 Eigenvalues --- 0.33876 0.34612 0.34825 0.35006 0.37177 Eigenvalues --- 0.39307 0.41398 0.42000 0.46366 0.50083 Eigenvalues --- 0.62596 0.65525 0.93925 1.124021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.07552432D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31403 -0.18422 -0.32380 0.19436 -0.00037 Iteration 1 RMS(Cart)= 0.00195796 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81378 0.00596 0.00051 0.00022 0.00073 2.81450 R2 2.65790 -0.00084 -0.00016 -0.00038 -0.00054 2.65735 R3 2.30737 -0.00116 0.00006 -0.00003 0.00003 2.30740 R4 5.47269 -0.01095 0.00023 0.00120 0.00144 5.47413 R5 2.78700 -0.00222 -0.00041 0.00004 -0.00037 2.78664 R6 2.07507 0.00001 0.00012 -0.00001 0.00011 2.07517 R7 3.77945 -0.04943 0.00000 0.00000 0.00000 3.77945 R8 2.81548 0.00218 -0.00021 -0.00007 -0.00029 2.81520 R9 2.07510 0.00001 -0.00005 0.00009 0.00005 2.07514 R10 3.77945 -0.05058 0.00000 0.00000 0.00000 3.77945 R11 2.65614 0.00254 0.00019 0.00017 0.00036 2.65650 R12 2.30754 0.00001 0.00000 -0.00002 -0.00002 2.30752 R13 6.83912 0.00064 0.00090 -0.00265 -0.00175 6.83737 R14 6.47845 0.00332 0.00226 0.00269 0.00495 6.48339 R15 2.75415 -0.00192 0.00007 -0.00009 -0.00002 2.75413 R16 2.08668 -0.00005 -0.00002 -0.00012 -0.00014 2.08654 R17 2.82927 -0.00016 0.00014 -0.00023 -0.00009 2.82918 R18 2.56200 0.00019 0.00015 -0.00023 -0.00008 2.56192 R19 2.07390 -0.00034 0.00004 -0.00007 -0.00002 2.07388 R20 2.75415 -0.00141 0.00010 -0.00001 0.00009 2.75424 R21 2.07378 -0.00025 0.00002 0.00001 0.00003 2.07381 R22 2.08645 0.00000 0.00004 -0.00005 0.00000 2.08644 R23 2.82959 0.00039 0.00005 -0.00053 -0.00048 2.82912 R24 2.12144 0.00003 0.00017 -0.00003 0.00013 2.12157 R25 2.11927 -0.00008 -0.00015 -0.00016 -0.00031 2.11896 R26 2.88949 0.00055 0.00014 -0.00035 -0.00021 2.88928 R27 2.12172 -0.00002 0.00012 -0.00015 -0.00003 2.12169 R28 2.11906 -0.00006 -0.00008 -0.00015 -0.00023 2.11882 A1 1.91700 -0.00053 0.00003 0.00015 0.00017 1.91717 A2 2.34591 -0.00126 -0.00034 -0.00039 -0.00072 2.34519 A3 1.13888 -0.00334 -0.00010 -0.00037 -0.00047 1.13841 A4 2.02027 0.00179 0.00031 0.00024 0.00055 2.02082 A5 1.66522 -0.00077 0.00199 0.00004 0.00202 1.66725 A6 1.90680 0.00089 -0.00059 0.00035 -0.00025 1.90656 A7 1.84701 0.00119 -0.00019 -0.00020 -0.00039 1.84662 A8 2.05180 -0.00081 -0.00155 -0.00016 -0.00171 2.05009 A9 2.09727 0.00011 0.00078 -0.00016 0.00062 2.09789 A10 1.84572 -0.00136 0.00028 0.00011 0.00039 1.84610 A11 2.09778 0.00036 0.00059 -0.00033 0.00026 2.09804 A12 2.04943 0.00077 -0.00003 0.00025 0.00022 2.04965 A13 1.91754 0.00189 -0.00004 -0.00007 -0.00012 1.91743 A14 2.34378 -0.00090 0.00009 0.00020 0.00029 2.34407 A15 2.02186 -0.00099 -0.00005 -0.00013 -0.00017 2.02169 A16 1.89751 -0.00120 -0.00007 0.00001 -0.00006 1.89745 A17 1.91113 -0.01705 0.00000 0.00000 0.00000 1.91113 A18 2.05044 -0.00104 0.00032 0.00027 0.00059 2.05103 A19 1.97860 0.00236 -0.00012 -0.00012 -0.00024 1.97836 A20 2.01757 0.00098 0.00001 0.00018 0.00019 2.01776 A21 1.23712 -0.01131 0.00054 0.00009 0.00064 1.23777 A22 1.73533 0.00002 -0.00150 -0.00072 -0.00223 1.73310 A23 1.65200 0.00639 0.00184 0.00032 0.00216 1.65416 A24 2.02358 0.00056 -0.00019 -0.00016 -0.00035 2.02322 A25 2.09473 0.00024 0.00001 0.00033 0.00034 2.09507 A26 2.16208 -0.00115 0.00025 -0.00019 0.00007 2.16215 A27 2.02257 -0.00054 0.00009 0.00023 0.00032 2.02289 A28 2.16266 0.00042 0.00032 -0.00039 -0.00008 2.16259 A29 2.09506 -0.00003 -0.00031 0.00015 -0.00016 2.09490 A30 1.91114 -0.01976 0.00000 0.00000 0.00000 1.91114 A31 2.05100 -0.00108 -0.00003 0.00018 0.00015 2.05115 A32 1.97813 0.00273 -0.00028 0.00002 -0.00026 1.97787 A33 2.01796 0.00073 0.00023 -0.00029 -0.00006 2.01790 A34 1.88765 0.00015 -0.00030 0.00001 -0.00029 1.88736 A35 1.91850 0.00030 0.00020 0.00012 0.00032 1.91882 A36 1.94702 -0.00070 0.00007 0.00009 0.00016 1.94718 A37 1.87313 -0.00008 0.00003 0.00009 0.00012 1.87324 A38 1.92000 -0.00026 -0.00028 -0.00027 -0.00055 1.91944 A39 1.91590 0.00061 0.00028 -0.00004 0.00024 1.91614 A40 1.94724 -0.00001 -0.00016 0.00011 -0.00005 1.94719 A41 1.88712 0.00010 -0.00008 0.00000 -0.00008 1.88704 A42 1.91912 -0.00010 0.00025 -0.00019 0.00006 1.91918 A43 1.91926 -0.00052 -0.00008 -0.00002 -0.00010 1.91916 A44 1.91640 0.00051 0.00006 -0.00006 0.00000 1.91640 A45 1.87303 0.00001 0.00002 0.00016 0.00018 1.87321 D1 0.00077 0.00090 -0.00106 0.00054 -0.00052 0.00024 D2 2.40028 0.00155 -0.00163 -0.00007 -0.00170 2.39859 D3 -3.14004 -0.00243 0.00039 0.00067 0.00106 -3.13898 D4 -0.74053 -0.00177 -0.00018 0.00006 -0.00011 -0.74064 D5 1.51563 -0.00104 0.00121 0.00037 0.00158 1.51720 D6 -2.36804 -0.00039 0.00064 -0.00024 0.00040 -2.36764 D7 -0.00062 -0.00130 0.00015 -0.00040 -0.00025 -0.00087 D8 3.14035 0.00134 -0.00100 -0.00051 -0.00151 3.13884 D9 -1.14584 0.00250 -0.00045 -0.00001 -0.00046 -1.14630 D10 0.65731 -0.00204 -0.00109 -0.00037 -0.00145 0.65586 D11 -1.33791 -0.00234 -0.00136 -0.00041 -0.00177 -1.33968 D12 2.75522 -0.00283 -0.00178 -0.00014 -0.00192 2.75330 D13 2.56616 -0.00206 -0.00195 -0.00020 -0.00215 2.56401 D14 0.57095 -0.00236 -0.00223 -0.00024 -0.00247 0.56848 D15 -1.61911 -0.00285 -0.00265 0.00003 -0.00262 -1.62173 D16 -1.62797 -0.00017 -0.00089 0.00019 -0.00070 -1.62866 D17 2.66001 -0.00047 -0.00116 0.00014 -0.00102 2.65899 D18 0.46994 -0.00096 -0.00159 0.00042 -0.00117 0.46877 D19 -0.00060 -0.00017 0.00149 -0.00045 0.00104 0.00044 D20 2.37080 -0.00015 0.00235 -0.00028 0.00207 2.37287 D21 -2.37659 -0.00039 0.00329 0.00018 0.00348 -2.37311 D22 -0.00519 -0.00037 0.00416 0.00035 0.00451 -0.00068 D23 0.00025 -0.00061 -0.00147 0.00023 -0.00124 -0.00099 D24 3.13963 0.00016 -0.00162 0.00063 -0.00100 3.13864 D25 -2.39630 -0.00046 -0.00263 0.00037 -0.00226 -2.39856 D26 0.74307 0.00032 -0.00278 0.00076 -0.00202 0.74106 D27 0.00022 0.00119 0.00084 0.00010 0.00094 0.00116 D28 -3.13961 0.00058 0.00095 -0.00021 0.00074 -3.13887 D29 1.40685 0.00289 0.00039 -0.00020 0.00018 1.40703 D30 3.00179 -0.00269 -0.00104 -0.00094 -0.00197 2.99981 D31 -0.06264 0.00212 -0.00220 -0.00052 -0.00272 -0.06536 D32 -2.44952 0.00628 0.00065 0.00029 0.00094 -2.44859 D33 -0.85458 0.00070 -0.00077 -0.00045 -0.00122 -0.85580 D34 2.36418 0.00551 -0.00194 -0.00003 -0.00197 2.36221 D35 -1.29369 -0.00133 -0.00001 0.00027 0.00027 -1.29342 D36 2.94955 -0.00148 0.00002 0.00010 0.00012 2.94967 D37 0.82008 -0.00199 -0.00052 0.00000 -0.00051 0.81957 D38 1.14717 0.00111 0.00038 0.00080 0.00118 1.14835 D39 -0.89277 0.00096 0.00041 0.00062 0.00103 -0.89174 D40 -3.02224 0.00046 -0.00013 0.00053 0.00040 -3.02184 D41 1.27469 -0.01088 0.00096 0.00060 0.00157 1.27626 D42 -1.78493 -0.00876 -0.00048 0.00084 0.00037 -1.78456 D43 -0.00352 0.00167 0.00105 0.00083 0.00188 -0.00164 D44 -3.06314 0.00380 -0.00039 0.00107 0.00068 -3.06246 D45 3.05759 -0.00327 0.00224 0.00042 0.00267 3.06025 D46 -0.00203 -0.00114 0.00080 0.00066 0.00147 -0.00056 D47 -2.99649 -0.00004 -0.00015 -0.00093 -0.00108 -2.99757 D48 0.85911 -0.00344 -0.00014 -0.00070 -0.00083 0.85828 D49 0.06652 -0.00206 0.00126 -0.00119 0.00007 0.06659 D50 -2.36106 -0.00545 0.00127 -0.00096 0.00032 -2.36074 D51 -0.81932 0.00216 -0.00112 0.00019 -0.00094 -0.82026 D52 1.29332 0.00158 -0.00137 0.00022 -0.00115 1.29216 D53 -2.95000 0.00159 -0.00126 0.00031 -0.00095 -2.95095 D54 3.02216 -0.00037 -0.00100 0.00021 -0.00079 3.02137 D55 -1.14839 -0.00096 -0.00125 0.00025 -0.00100 -1.14939 D56 0.89148 -0.00094 -0.00114 0.00034 -0.00080 0.89069 D57 -0.00150 0.00017 0.00137 0.00016 0.00153 0.00002 D58 -2.09531 0.00040 0.00162 0.00011 0.00173 -2.09358 D59 2.13075 0.00039 0.00161 -0.00004 0.00157 2.13232 D60 2.09332 -0.00027 0.00084 0.00005 0.00090 2.09422 D61 -0.00048 -0.00004 0.00110 0.00000 0.00110 0.00062 D62 -2.05761 -0.00005 0.00109 -0.00015 0.00094 -2.05667 D63 -2.13247 -0.00017 0.00088 -0.00003 0.00085 -2.13162 D64 2.05691 0.00006 0.00113 -0.00008 0.00105 2.05796 D65 -0.00022 0.00006 0.00112 -0.00023 0.00089 0.00067 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007969 0.001800 NO RMS Displacement 0.001958 0.001200 NO Predicted change in Energy=-1.694257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738774 -0.926612 2.268392 2 6 0 -0.309846 -0.602011 2.001889 3 6 0 -0.234628 0.869903 1.953618 4 6 0 -1.622652 1.354447 2.194301 5 1 0 0.450300 -1.176353 2.547973 6 1 0 0.581441 1.398482 2.464010 7 8 0 -2.485915 0.259868 2.375489 8 8 0 -2.366806 -1.964268 2.408907 9 8 0 -2.140554 2.457999 2.265033 10 6 0 0.030415 -1.258245 0.143509 11 6 0 -1.073023 -0.585401 -0.530126 12 6 0 -1.003115 0.767750 -0.575278 13 6 0 0.165172 1.366421 0.057930 14 1 0 -0.064321 -2.344506 0.317318 15 1 0 -1.927830 -1.166513 -0.898918 16 1 0 -1.794320 1.408297 -0.985171 17 1 0 0.182594 2.465565 0.160944 18 6 0 1.377628 -0.790964 -0.312656 19 1 0 1.568721 -1.218301 -1.333094 20 1 0 2.172263 -1.189753 0.370608 21 6 0 1.455957 0.735159 -0.362428 22 1 0 1.685731 1.073227 -1.408125 23 1 0 2.289821 1.094350 0.295459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489370 0.000000 3 C 2.364107 1.474625 0.000000 4 C 2.285215 2.363939 1.489739 0.000000 5 H 2.220941 1.098134 2.238202 3.290465 0.000000 6 H 3.290551 2.238285 1.098119 2.220970 2.579539 7 O 1.406209 2.370166 2.370319 1.405759 3.273200 8 O 1.221024 2.500499 3.575751 3.407887 2.928521 9 O 3.408376 3.575527 2.500316 1.221086 4.472258 10 C 2.784805 2.000000 2.806378 3.710059 2.442223 11 C 2.896783 2.644582 2.998299 3.389337 3.484886 12 C 3.390946 2.999776 2.645056 2.898035 3.955584 13 C 3.710681 2.807017 2.000000 2.785774 3.570337 14 H 2.936137 2.436052 3.610942 4.430994 2.570065 15 H 3.182003 3.369157 3.892413 4.002047 4.187678 16 H 4.005067 3.894551 3.370310 3.184558 4.919536 17 H 4.431688 3.611315 2.435958 2.937352 4.362699 18 C 4.048724 2.870608 3.239420 4.459742 3.031774 19 H 4.898501 3.876976 4.291286 5.407995 4.039221 20 H 4.355116 3.027769 3.541359 4.919369 2.776014 21 C 4.459709 3.239765 2.870593 4.049471 3.624314 22 H 5.407714 4.291497 3.876910 4.899179 4.715677 23 H 4.919993 3.542289 3.028648 4.356684 3.689681 6 7 8 9 10 6 H 0.000000 7 O 3.273065 0.000000 8 O 4.472503 2.227574 0.000000 9 O 2.927700 2.227836 4.430387 0.000000 10 C 3.570231 3.690301 3.373006 4.798379 0.000000 11 C 3.954477 3.339662 3.494720 4.267882 1.457422 12 C 3.485098 3.341207 4.269536 3.495436 2.385267 13 C 2.442033 3.691044 4.799114 3.373310 2.629516 14 H 4.362940 4.108886 3.133810 5.582865 1.104150 15 H 4.917817 3.614936 3.430863 4.815903 2.220314 16 H 4.188220 3.618180 4.818890 3.433014 3.422576 17 H 2.569408 4.109776 5.583565 3.134369 3.726959 18 C 3.624563 4.822586 4.775388 5.438552 1.497137 19 H 4.715960 5.690224 5.481552 6.341957 2.132683 20 H 3.689445 5.274427 5.035642 5.957796 2.154943 21 C 3.032083 4.822909 5.438816 4.775628 2.502359 22 H 4.039638 5.690336 6.341858 5.481801 3.253214 23 H 2.777350 5.275466 5.958690 5.036565 3.265380 11 12 13 14 15 11 C 0.000000 12 C 1.355708 0.000000 13 C 2.385068 1.457482 0.000000 14 H 2.197747 3.371083 3.727053 0.000000 15 H 1.097449 2.168229 3.422276 2.517849 0.000000 16 H 2.168448 1.097414 2.220231 4.332771 2.579711 17 H 3.370838 2.197841 1.104098 4.818942 4.332342 18 C 2.468854 2.857708 2.502337 2.211239 3.377986 19 H 2.832690 3.336619 3.253565 2.580509 3.523785 20 H 3.421761 3.848317 3.264997 2.517658 4.292202 21 C 2.857926 2.468482 1.497103 3.501090 3.918443 22 H 3.336563 2.831403 2.132458 4.209600 4.281770 23 H 3.848619 3.421736 2.155127 4.167516 4.932202 16 17 18 19 20 16 H 0.000000 17 H 2.517854 0.000000 18 C 3.917943 3.501054 0.000000 19 H 4.281368 4.210031 1.122688 0.000000 20 H 4.931712 4.167024 1.121306 1.807672 0.000000 21 C 3.377163 2.211261 1.528942 2.184242 2.180761 22 H 3.521636 2.580698 2.184076 2.295740 2.919192 23 H 4.291711 2.517683 2.180896 2.918993 2.288360 21 22 23 21 C 0.000000 22 H 1.122750 0.000000 23 H 1.121232 1.807641 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 1.501414 -1.142568 -0.219780 2 6 0 0.292426 -0.737345 -0.989434 3 6 0 0.291855 0.737279 -0.989292 4 6 0 1.501341 1.142647 -0.219785 5 1 0 0.070946 -1.289731 -1.912318 6 1 0 0.070595 1.289808 -1.912124 7 8 0 2.192128 0.000340 0.220789 8 8 0 1.995550 -2.214789 0.091778 9 8 0 1.994425 2.215598 0.091177 10 6 0 -1.254860 -1.314891 0.138550 11 6 0 -0.862239 -0.677485 1.389007 12 6 0 -0.863845 0.678222 1.389192 13 6 0 -1.256002 1.314625 0.138010 14 1 0 -1.132069 -2.409622 0.063493 15 1 0 -0.519769 -1.289008 2.233488 16 1 0 -0.523410 1.290701 2.233758 17 1 0 -1.133818 2.409320 0.062196 18 6 0 -2.523952 -0.765253 -0.434793 19 1 0 -3.380661 -1.149043 0.180985 20 1 0 -2.667382 -1.145097 -1.480007 21 6 0 -2.524606 0.763689 -0.435081 22 1 0 -3.381400 1.146696 0.181180 23 1 0 -2.669043 1.143263 -1.480176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942978 0.8324209 0.6318393 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 467.2174734955 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) = -0.631912326474E-01 A.U. after 10 cycles Convg = 0.9903D-08 -V/T = 0.9987 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 -0.000204152 0.000170660 0.000157956 2 6 0.017081305 -0.013428318 -0.049350888 3 6 0.017954408 0.008418957 -0.049919394 4 6 0.000111264 0.000104474 0.000003998 5 1 -0.000004973 0.000009754 0.000007862 6 1 0.000015472 -0.000023035 0.000008785 7 8 0.000046161 -0.000112125 -0.000007997 8 8 0.000019379 -0.000089138 -0.000029807 9 8 -0.000023360 -0.000019943 -0.000004972 10 6 -0.018609818 0.007892462 0.038826598 11 6 0.000013805 -0.000058775 -0.000181262 12 6 -0.000004536 0.000060722 0.000063732 13 6 -0.019185685 -0.003477530 0.039159125 14 1 0.000005559 0.000018833 0.000005986 15 1 0.000003824 0.000004490 0.000031889 16 1 -0.000034914 -0.000022791 0.000042850 17 1 0.000002988 0.000008227 0.000001086 18 6 0.001646730 0.005419749 0.010503213 19 1 -0.000004181 0.000001694 -0.000028072 20 1 0.000007956 -0.000012139 -0.000012450 21 6 0.001131894 -0.004876375 0.010708425 22 1 0.000012762 0.000002885 -0.000008109 23 1 0.000018112 0.000007262 0.000021445 ------------------------------------------------------------------- Cartesian Forces: Max 0.049919394 RMS 0.011981180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050583292 RMS 0.006884288 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -2.24D-06 DEPred=-1.69D-06 R= 1.32D+00 SS= 1.41D+00 RLast= 1.41D-02 DXNew= 4.0363D+00 4.2301D-02 Trust test= 1.32D+00 RLast= 1.41D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00270 0.00457 0.00656 0.01437 0.01868 Eigenvalues --- 0.02052 0.02208 0.02445 0.03086 0.03149 Eigenvalues --- 0.03720 0.03898 0.04494 0.05241 0.05671 Eigenvalues --- 0.05939 0.06185 0.06791 0.08021 0.09207 Eigenvalues --- 0.09406 0.09604 0.09996 0.10813 0.11015 Eigenvalues --- 0.11378 0.12281 0.12556 0.13767 0.15393 Eigenvalues --- 0.16443 0.17857 0.19240 0.21405 0.23475 Eigenvalues --- 0.25091 0.30205 0.30497 0.30674 0.30857 Eigenvalues --- 0.31066 0.31996 0.33105 0.33394 0.33680 Eigenvalues --- 0.33896 0.34657 0.34817 0.35017 0.37885 Eigenvalues --- 0.39215 0.39800 0.42163 0.45151 0.49958 Eigenvalues --- 0.62932 0.65958 0.93902 1.121961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.07026191D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24972 -0.16741 -0.19220 0.11412 -0.00422 Iteration 1 RMS(Cart)= 0.00046646 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000251 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81450 0.00584 0.00030 0.00005 0.00035 2.81485 R2 2.65735 -0.00072 -0.00022 -0.00013 -0.00035 2.65700 R3 2.30740 -0.00117 0.00002 0.00004 0.00007 2.30747 R4 5.47413 -0.01097 0.00008 0.00076 0.00085 5.47498 R5 2.78664 -0.00213 -0.00017 0.00009 -0.00008 2.78656 R6 2.07517 0.00000 0.00004 -0.00001 0.00003 2.07520 R7 3.77945 -0.04943 0.00000 0.00000 0.00000 3.77945 R8 2.81520 0.00222 -0.00008 -0.00015 -0.00023 2.81497 R9 2.07514 0.00000 0.00001 0.00000 0.00001 2.07515 R10 3.77945 -0.05058 0.00000 0.00000 0.00000 3.77945 R11 2.65650 0.00246 0.00018 0.00006 0.00024 2.65674 R12 2.30752 -0.00001 -0.00001 -0.00003 -0.00004 2.30748 R13 6.83737 0.00065 -0.00022 -0.00135 -0.00157 6.83580 R14 6.48339 0.00329 0.00002 0.00103 0.00105 6.48444 R15 2.75413 -0.00189 0.00002 -0.00002 0.00000 2.75413 R16 2.08654 -0.00002 -0.00004 -0.00002 -0.00006 2.08648 R17 2.82918 -0.00009 -0.00001 0.00004 0.00003 2.82921 R18 2.56192 0.00028 -0.00005 0.00018 0.00013 2.56205 R19 2.07388 -0.00035 -0.00002 -0.00002 -0.00003 2.07384 R20 2.75424 -0.00143 -0.00004 0.00001 -0.00003 2.75421 R21 2.07381 -0.00026 0.00000 0.00001 0.00001 2.07383 R22 2.08644 0.00001 0.00001 0.00001 0.00002 2.08647 R23 2.82912 0.00062 -0.00006 0.00017 0.00011 2.82923 R24 2.12157 0.00002 0.00010 0.00002 0.00012 2.12170 R25 2.11896 0.00000 -0.00011 0.00006 -0.00006 2.11891 R26 2.88928 0.00068 0.00003 0.00015 0.00018 2.88946 R27 2.12169 0.00001 0.00002 0.00003 0.00005 2.12174 R28 2.11882 0.00003 -0.00004 0.00009 0.00005 2.11887 A1 1.91717 -0.00054 0.00010 -0.00005 0.00005 1.91723 A2 2.34519 -0.00122 -0.00035 -0.00013 -0.00048 2.34471 A3 1.13841 -0.00332 -0.00015 -0.00024 -0.00039 1.13803 A4 2.02082 0.00177 0.00024 0.00018 0.00042 2.02125 A5 1.66725 -0.00083 0.00058 0.00012 0.00070 1.66795 A6 1.90656 0.00091 -0.00018 0.00002 -0.00016 1.90639 A7 1.84662 0.00122 -0.00015 -0.00004 -0.00019 1.84643 A8 2.05009 -0.00075 -0.00056 0.00009 -0.00047 2.04962 A9 2.09789 0.00006 0.00026 -0.00024 0.00002 2.09791 A10 1.84610 -0.00139 0.00015 0.00006 0.00021 1.84631 A11 2.09804 0.00037 0.00004 -0.00021 -0.00017 2.09787 A12 2.04965 0.00080 0.00010 0.00003 0.00013 2.04978 A13 1.91743 0.00190 -0.00003 -0.00007 -0.00011 1.91732 A14 2.34407 -0.00092 0.00016 0.00012 0.00028 2.34435 A15 2.02169 -0.00098 -0.00013 -0.00004 -0.00017 2.02152 A16 1.89745 -0.00118 -0.00007 0.00011 0.00004 1.89750 A17 1.91113 -0.01702 0.00000 0.00000 0.00000 1.91113 A18 2.05103 -0.00107 0.00024 -0.00006 0.00018 2.05121 A19 1.97836 0.00240 -0.00011 0.00001 -0.00011 1.97825 A20 2.01776 0.00095 0.00007 -0.00001 0.00006 2.01782 A21 1.23777 -0.01133 0.00023 -0.00004 0.00020 1.23797 A22 1.73310 0.00006 -0.00053 -0.00035 -0.00088 1.73222 A23 1.65416 0.00638 0.00014 0.00009 0.00023 1.65438 A24 2.02322 0.00059 -0.00005 -0.00001 -0.00006 2.02316 A25 2.09507 0.00023 0.00001 0.00003 0.00004 2.09512 A26 2.16215 -0.00116 0.00003 -0.00005 -0.00002 2.16213 A27 2.02289 -0.00056 0.00014 0.00002 0.00016 2.02305 A28 2.16259 0.00043 -0.00008 -0.00011 -0.00018 2.16240 A29 2.09490 -0.00002 -0.00003 0.00006 0.00003 2.09493 A30 1.91114 -0.01983 0.00000 0.00000 0.00000 1.91114 A31 2.05115 -0.00110 -0.00005 0.00011 0.00006 2.05121 A32 1.97787 0.00275 0.00001 0.00017 0.00017 1.97805 A33 2.01790 0.00074 -0.00006 0.00007 0.00001 2.01791 A34 1.88736 0.00016 -0.00018 -0.00001 -0.00019 1.88717 A35 1.91882 0.00029 0.00021 -0.00002 0.00019 1.91900 A36 1.94718 -0.00073 0.00005 0.00001 0.00006 1.94724 A37 1.87324 -0.00010 0.00002 -0.00003 -0.00001 1.87323 A38 1.91944 -0.00024 -0.00029 0.00003 -0.00027 1.91918 A39 1.91614 0.00063 0.00018 0.00002 0.00021 1.91635 A40 1.94719 -0.00003 0.00001 -0.00002 -0.00001 1.94718 A41 1.88704 0.00010 0.00000 0.00006 0.00006 1.88709 A42 1.91918 -0.00008 0.00004 -0.00005 -0.00002 1.91917 A43 1.91916 -0.00052 -0.00008 0.00008 -0.00001 1.91915 A44 1.91640 0.00052 0.00000 -0.00004 -0.00004 1.91636 A45 1.87321 -0.00001 0.00004 -0.00002 0.00002 1.87323 D1 0.00024 0.00090 -0.00009 0.00004 -0.00004 0.00020 D2 2.39859 0.00156 -0.00041 -0.00028 -0.00069 2.39790 D3 -3.13898 -0.00245 0.00021 -0.00003 0.00019 -3.13879 D4 -0.74064 -0.00179 -0.00011 -0.00035 -0.00046 -0.74110 D5 1.51720 -0.00110 0.00048 0.00012 0.00060 1.51780 D6 -2.36764 -0.00044 0.00015 -0.00020 -0.00005 -2.36769 D7 -0.00087 -0.00129 -0.00011 0.00009 -0.00001 -0.00088 D8 3.13884 0.00136 -0.00034 0.00015 -0.00020 3.13864 D9 -1.14630 0.00251 -0.00014 0.00030 0.00016 -1.14615 D10 0.65586 -0.00200 -0.00019 -0.00003 -0.00022 0.65564 D11 -1.33968 -0.00234 -0.00030 -0.00013 -0.00043 -1.34010 D12 2.75330 -0.00281 -0.00024 -0.00003 -0.00027 2.75303 D13 2.56401 -0.00202 -0.00032 -0.00013 -0.00045 2.56356 D14 0.56848 -0.00236 -0.00044 -0.00023 -0.00066 0.56781 D15 -1.62173 -0.00283 -0.00038 -0.00012 -0.00051 -1.62224 D16 -1.62866 -0.00017 0.00015 0.00013 0.00029 -1.62838 D17 2.65899 -0.00051 0.00004 0.00003 0.00007 2.65906 D18 0.46877 -0.00098 0.00009 0.00014 0.00023 0.46900 D19 0.00044 -0.00017 0.00023 -0.00015 0.00008 0.00052 D20 2.37287 -0.00015 0.00060 -0.00026 0.00034 2.37321 D21 -2.37311 -0.00046 0.00100 0.00000 0.00100 -2.37211 D22 -0.00068 -0.00044 0.00136 -0.00011 0.00126 0.00058 D23 -0.00099 -0.00060 -0.00031 0.00021 -0.00009 -0.00108 D24 3.13864 0.00016 -0.00024 0.00024 0.00001 3.13864 D25 -2.39856 -0.00044 -0.00063 0.00045 -0.00019 -2.39875 D26 0.74106 0.00032 -0.00056 0.00048 -0.00009 0.74097 D27 0.00116 0.00118 0.00026 -0.00019 0.00007 0.00123 D28 -3.13887 0.00058 0.00020 -0.00022 -0.00001 -3.13888 D29 1.40703 0.00287 -0.00003 0.00014 0.00010 1.40713 D30 2.99981 -0.00267 -0.00053 -0.00029 -0.00081 2.99900 D31 -0.06536 0.00214 -0.00034 0.00006 -0.00029 -0.06564 D32 -2.44859 0.00625 0.00024 0.00006 0.00029 -2.44830 D33 -0.85580 0.00070 -0.00025 -0.00036 -0.00062 -0.85642 D34 2.36221 0.00551 -0.00007 -0.00002 -0.00009 2.36212 D35 -1.29342 -0.00135 0.00050 -0.00003 0.00047 -1.29295 D36 2.94967 -0.00149 0.00046 0.00003 0.00049 2.95016 D37 0.81957 -0.00199 0.00005 0.00000 0.00005 0.81962 D38 1.14835 0.00107 0.00084 -0.00012 0.00072 1.14907 D39 -0.89174 0.00093 0.00080 -0.00007 0.00073 -0.89101 D40 -3.02184 0.00043 0.00039 -0.00009 0.00030 -3.02155 D41 1.27626 -0.01092 0.00041 0.00040 0.00082 1.27708 D42 -1.78456 -0.00876 -0.00005 0.00080 0.00076 -1.78380 D43 -0.00164 0.00164 0.00040 0.00060 0.00100 -0.00064 D44 -3.06246 0.00380 -0.00006 0.00100 0.00094 -3.06152 D45 3.06025 -0.00330 0.00021 0.00024 0.00046 3.06071 D46 -0.00056 -0.00115 -0.00025 0.00064 0.00039 -0.00017 D47 -2.99757 -0.00002 -0.00049 -0.00006 -0.00055 -2.99812 D48 0.85828 -0.00344 -0.00033 -0.00053 -0.00086 0.85741 D49 0.06659 -0.00207 -0.00005 -0.00045 -0.00049 0.06610 D50 -2.36074 -0.00548 0.00011 -0.00092 -0.00081 -2.36155 D51 -0.82026 0.00218 0.00014 0.00017 0.00031 -0.81995 D52 1.29216 0.00158 0.00005 0.00029 0.00033 1.29250 D53 -2.95095 0.00159 0.00011 0.00027 0.00038 -2.95057 D54 3.02137 -0.00036 0.00029 -0.00031 -0.00002 3.02136 D55 -1.14939 -0.00095 0.00019 -0.00019 0.00001 -1.14938 D56 0.89069 -0.00094 0.00026 -0.00021 0.00005 0.89073 D57 0.00002 0.00014 0.00000 0.00004 0.00003 0.00006 D58 -2.09358 0.00038 0.00005 -0.00008 -0.00003 -2.09361 D59 2.13232 0.00038 0.00005 -0.00007 -0.00002 2.13229 D60 2.09422 -0.00028 -0.00039 0.00005 -0.00035 2.09387 D61 0.00062 -0.00005 -0.00034 -0.00007 -0.00041 0.00021 D62 -2.05667 -0.00005 -0.00034 -0.00006 -0.00040 -2.05707 D63 -2.13162 -0.00017 -0.00043 0.00004 -0.00039 -2.13201 D64 2.05796 0.00007 -0.00037 -0.00008 -0.00045 2.05751 D65 0.00067 0.00007 -0.00037 -0.00007 -0.00045 0.00023 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001667 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-3.469329D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4894 -DE/DX = 0.0058 ! ! R2 R(1,7) 1.4062 -DE/DX = -0.0007 ! ! R3 R(1,8) 1.221 -DE/DX = -0.0012 ! ! R4 R(1,11) 2.8968 -DE/DX = -0.011 ! ! R5 R(2,3) 1.4746 -DE/DX = -0.0021 ! ! R6 R(2,5) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,10) 2.0 -DE/DX = -0.0494 ! ! R8 R(3,4) 1.4897 -DE/DX = 0.0022 ! ! R9 R(3,6) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,13) 2.0 -DE/DX = -0.0506 ! ! R11 R(4,7) 1.4058 -DE/DX = 0.0025 ! ! R12 R(4,9) 1.2211 -DE/DX = 0.0 ! ! R13 R(7,16) 3.6182 -DE/DX = 0.0006 ! ! R14 R(8,15) 3.4309 -DE/DX = 0.0033 ! ! R15 R(10,11) 1.4574 -DE/DX = -0.0019 ! ! R16 R(10,14) 1.1041 -DE/DX = 0.0 ! ! R17 R(10,18) 1.4971 -DE/DX = -0.0001 ! ! R18 R(11,12) 1.3557 -DE/DX = 0.0003 ! ! R19 R(11,15) 1.0974 -DE/DX = -0.0003 ! ! R20 R(12,13) 1.4575 -DE/DX = -0.0014 ! ! R21 R(12,16) 1.0974 -DE/DX = -0.0003 ! ! R22 R(13,17) 1.1041 -DE/DX = 0.0 ! ! R23 R(13,21) 1.4971 -DE/DX = 0.0006 ! ! R24 R(18,19) 1.1227 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1213 -DE/DX = 0.0 ! ! R26 R(18,21) 1.5289 -DE/DX = 0.0007 ! ! R27 R(21,22) 1.1228 -DE/DX = 0.0 ! ! R28 R(21,23) 1.1212 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.8459 -DE/DX = -0.0005 ! ! A2 A(2,1,8) 134.3695 -DE/DX = -0.0012 ! ! A3 A(2,1,11) 65.2263 -DE/DX = -0.0033 ! ! A4 A(7,1,8) 115.7845 -DE/DX = 0.0018 ! ! A5 A(7,1,11) 95.5262 -DE/DX = -0.0008 ! ! A6 A(8,1,11) 109.2376 -DE/DX = 0.0009 ! ! A7 A(1,2,3) 105.8036 -DE/DX = 0.0012 ! ! A8 A(1,2,5) 117.4615 -DE/DX = -0.0007 ! ! A9 A(3,2,5) 120.2003 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 105.7739 -DE/DX = -0.0014 ! ! A11 A(2,3,6) 120.2091 -DE/DX = 0.0004 ! ! A12 A(4,3,6) 117.4361 -DE/DX = 0.0008 ! ! A13 A(3,4,7) 109.8604 -DE/DX = 0.0019 ! ! A14 A(3,4,9) 134.3052 -DE/DX = -0.0009 ! ! A15 A(7,4,9) 115.8343 -DE/DX = -0.001 ! ! A16 A(1,7,4) 108.7161 -DE/DX = -0.0012 ! ! A17 A(2,10,18) 109.4995 -DE/DX = -0.017 ! ! A18 A(11,10,14) 117.5153 -DE/DX = -0.0011 ! ! A19 A(11,10,18) 113.3516 -DE/DX = 0.0024 ! ! A20 A(14,10,18) 115.6092 -DE/DX = 0.001 ! ! A21 A(1,11,10) 70.9189 -DE/DX = -0.0113 ! ! A22 A(1,11,12) 99.2994 -DE/DX = 0.0001 ! ! A23 A(1,11,15) 94.7762 -DE/DX = 0.0064 ! ! A24 A(10,11,12) 115.9221 -DE/DX = 0.0006 ! ! A25 A(10,11,15) 120.0388 -DE/DX = 0.0002 ! ! A26 A(12,11,15) 123.8821 -DE/DX = -0.0012 ! ! A27 A(11,12,13) 115.9029 -DE/DX = -0.0006 ! ! A28 A(11,12,16) 123.9071 -DE/DX = 0.0004 ! ! A29 A(13,12,16) 120.0288 -DE/DX = 0.0 ! ! A30 A(3,13,21) 109.5001 -DE/DX = -0.0198 ! ! A31 A(12,13,17) 117.5225 -DE/DX = -0.0011 ! ! A32 A(12,13,21) 113.3239 -DE/DX = 0.0027 ! ! A33 A(17,13,21) 115.6172 -DE/DX = 0.0007 ! ! A34 A(10,18,19) 108.1378 -DE/DX = 0.0002 ! ! A35 A(10,18,20) 109.9401 -DE/DX = 0.0003 ! ! A36 A(10,18,21) 111.5652 -DE/DX = -0.0007 ! ! A37 A(19,18,20) 107.3288 -DE/DX = -0.0001 ! ! A38 A(19,18,21) 109.976 -DE/DX = -0.0002 ! ! A39 A(20,18,21) 109.7868 -DE/DX = 0.0006 ! ! A40 A(13,21,18) 111.5657 -DE/DX = 0.0 ! ! A41 A(13,21,22) 108.1193 -DE/DX = 0.0001 ! ! A42 A(13,21,23) 109.9612 -DE/DX = -0.0001 ! ! A43 A(18,21,22) 109.9595 -DE/DX = -0.0005 ! ! A44 A(18,21,23) 109.8015 -DE/DX = 0.0005 ! ! A45 A(22,21,23) 107.3269 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0139 -DE/DX = 0.0009 ! ! D2 D(7,1,2,5) 137.4288 -DE/DX = 0.0016 ! ! D3 D(8,1,2,3) -179.8503 -DE/DX = -0.0024 ! ! D4 D(8,1,2,5) -42.4354 -DE/DX = -0.0018 ! ! D5 D(11,1,2,3) 86.9293 -DE/DX = -0.0011 ! ! D6 D(11,1,2,5) -135.6558 -DE/DX = -0.0004 ! ! D7 D(2,1,7,4) -0.05 -DE/DX = -0.0013 ! ! D8 D(8,1,7,4) 179.8423 -DE/DX = 0.0014 ! ! D9 D(11,1,7,4) -65.6783 -DE/DX = 0.0025 ! ! D10 D(2,1,11,10) 37.5779 -DE/DX = -0.002 ! ! D11 D(2,1,11,12) -76.7578 -DE/DX = -0.0023 ! ! D12 D(2,1,11,15) 157.7522 -DE/DX = -0.0028 ! ! D13 D(7,1,11,10) 146.9072 -DE/DX = -0.002 ! ! D14 D(7,1,11,12) 32.5715 -DE/DX = -0.0024 ! ! D15 D(7,1,11,15) -92.9185 -DE/DX = -0.0028 ! ! D16 D(8,1,11,10) -93.3156 -DE/DX = -0.0002 ! ! D17 D(8,1,11,12) 152.3487 -DE/DX = -0.0005 ! ! D18 D(8,1,11,15) 26.8587 -DE/DX = -0.001 ! ! D19 D(1,2,3,4) 0.025 -DE/DX = -0.0002 ! ! D20 D(1,2,3,6) 135.9555 -DE/DX = -0.0002 ! ! D21 D(5,2,3,4) -135.9692 -DE/DX = -0.0005 ! ! D22 D(5,2,3,6) -0.0387 -DE/DX = -0.0004 ! ! D23 D(2,3,4,7) -0.0565 -DE/DX = -0.0006 ! ! D24 D(2,3,4,9) 179.8306 -DE/DX = 0.0002 ! ! D25 D(6,3,4,7) -137.4277 -DE/DX = -0.0004 ! ! D26 D(6,3,4,9) 42.4595 -DE/DX = 0.0003 ! ! D27 D(3,4,7,1) 0.0665 -DE/DX = 0.0012 ! ! D28 D(9,4,7,1) -179.8438 -DE/DX = 0.0006 ! ! D29 D(14,10,11,1) 80.6169 -DE/DX = 0.0029 ! ! D30 D(14,10,11,12) 171.8767 -DE/DX = -0.0027 ! ! D31 D(14,10,11,15) -3.7446 -DE/DX = 0.0021 ! ! D32 D(18,10,11,1) -140.2937 -DE/DX = 0.0062 ! ! D33 D(18,10,11,12) -49.0339 -DE/DX = 0.0007 ! ! D34 D(18,10,11,15) 135.3448 -DE/DX = 0.0055 ! ! D35 D(11,10,18,19) -74.1076 -DE/DX = -0.0014 ! ! D36 D(11,10,18,20) 169.0037 -DE/DX = -0.0015 ! ! D37 D(11,10,18,21) 46.9578 -DE/DX = -0.002 ! ! D38 D(14,10,18,19) 65.7958 -DE/DX = 0.0011 ! ! D39 D(14,10,18,20) -51.0929 -DE/DX = 0.0009 ! ! D40 D(14,10,18,21) -173.1388 -DE/DX = 0.0004 ! ! D41 D(1,11,12,13) 73.1242 -DE/DX = -0.0109 ! ! D42 D(1,11,12,16) -102.2477 -DE/DX = -0.0088 ! ! D43 D(10,11,12,13) -0.094 -DE/DX = 0.0016 ! ! D44 D(10,11,12,16) -175.4659 -DE/DX = 0.0038 ! ! D45 D(15,11,12,13) 175.3397 -DE/DX = -0.0033 ! ! D46 D(15,11,12,16) -0.0322 -DE/DX = -0.0011 ! ! D47 D(11,12,13,17) -171.7483 -DE/DX = 0.0 ! ! D48 D(11,12,13,21) 49.1756 -DE/DX = -0.0034 ! ! D49 D(16,12,13,17) 3.8154 -DE/DX = -0.0021 ! ! D50 D(16,12,13,21) -135.2606 -DE/DX = -0.0055 ! ! D51 D(12,13,21,18) -46.9976 -DE/DX = 0.0022 ! ! D52 D(12,13,21,22) 74.0355 -DE/DX = 0.0016 ! ! D53 D(12,13,21,23) -169.0771 -DE/DX = 0.0016 ! ! D54 D(17,13,21,18) 173.112 -DE/DX = -0.0004 ! ! D55 D(17,13,21,22) -65.855 -DE/DX = -0.0009 ! ! D56 D(17,13,21,23) 51.0325 -DE/DX = -0.0009 ! ! D57 D(10,18,21,13) 0.0014 -DE/DX = 0.0001 ! ! D58 D(10,18,21,22) -119.9532 -DE/DX = 0.0004 ! ! D59 D(10,18,21,23) 122.1728 -DE/DX = 0.0004 ! ! D60 D(19,18,21,13) 119.9899 -DE/DX = -0.0003 ! ! D61 D(19,18,21,22) 0.0353 -DE/DX = 0.0 ! ! D62 D(19,18,21,23) -117.8386 -DE/DX = 0.0 ! ! D63 D(20,18,21,13) -122.1328 -DE/DX = -0.0002 ! ! D64 D(20,18,21,22) 117.9126 -DE/DX = 0.0001 ! ! D65 D(20,18,21,23) 0.0387 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738774 -0.926612 2.268392 2 6 0 -0.309846 -0.602011 2.001889 3 6 0 -0.234628 0.869903 1.953618 4 6 0 -1.622652 1.354447 2.194301 5 1 0 0.450300 -1.176353 2.547973 6 1 0 0.581441 1.398482 2.464010 7 8 0 -2.485915 0.259868 2.375489 8 8 0 -2.366806 -1.964268 2.408907 9 8 0 -2.140554 2.457999 2.265033 10 6 0 0.030415 -1.258245 0.143509 11 6 0 -1.073023 -0.585401 -0.530126 12 6 0 -1.003115 0.767750 -0.575278 13 6 0 0.165172 1.366421 0.057930 14 1 0 -0.064321 -2.344506 0.317318 15 1 0 -1.927830 -1.166513 -0.898918 16 1 0 -1.794320 1.408297 -0.985171 17 1 0 0.182594 2.465565 0.160944 18 6 0 1.377628 -0.790964 -0.312656 19 1 0 1.568721 -1.218301 -1.333094 20 1 0 2.172263 -1.189753 0.370608 21 6 0 1.455957 0.735159 -0.362428 22 1 0 1.685731 1.073227 -1.408125 23 1 0 2.289821 1.094350 0.295459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489370 0.000000 3 C 2.364107 1.474625 0.000000 4 C 2.285215 2.363939 1.489739 0.000000 5 H 2.220941 1.098134 2.238202 3.290465 0.000000 6 H 3.290551 2.238285 1.098119 2.220970 2.579539 7 O 1.406209 2.370166 2.370319 1.405759 3.273200 8 O 1.221024 2.500499 3.575751 3.407887 2.928521 9 O 3.408376 3.575527 2.500316 1.221086 4.472258 10 C 2.784805 2.000000 2.806378 3.710059 2.442223 11 C 2.896783 2.644582 2.998299 3.389337 3.484886 12 C 3.390946 2.999776 2.645056 2.898035 3.955584 13 C 3.710681 2.807017 2.000000 2.785774 3.570337 14 H 2.936137 2.436052 3.610942 4.430994 2.570065 15 H 3.182003 3.369157 3.892413 4.002047 4.187678 16 H 4.005067 3.894551 3.370310 3.184558 4.919536 17 H 4.431688 3.611315 2.435958 2.937352 4.362699 18 C 4.048724 2.870608 3.239420 4.459742 3.031774 19 H 4.898501 3.876976 4.291286 5.407995 4.039221 20 H 4.355116 3.027769 3.541359 4.919369 2.776014 21 C 4.459709 3.239765 2.870593 4.049471 3.624314 22 H 5.407714 4.291497 3.876910 4.899179 4.715677 23 H 4.919993 3.542289 3.028648 4.356684 3.689681 6 7 8 9 10 6 H 0.000000 7 O 3.273065 0.000000 8 O 4.472503 2.227574 0.000000 9 O 2.927700 2.227836 4.430387 0.000000 10 C 3.570231 3.690301 3.373006 4.798379 0.000000 11 C 3.954477 3.339662 3.494720 4.267882 1.457422 12 C 3.485098 3.341207 4.269536 3.495436 2.385267 13 C 2.442033 3.691044 4.799114 3.373310 2.629516 14 H 4.362940 4.108886 3.133810 5.582865 1.104150 15 H 4.917817 3.614936 3.430863 4.815903 2.220314 16 H 4.188220 3.618180 4.818890 3.433014 3.422576 17 H 2.569408 4.109776 5.583565 3.134369 3.726959 18 C 3.624563 4.822586 4.775388 5.438552 1.497137 19 H 4.715960 5.690224 5.481552 6.341957 2.132683 20 H 3.689445 5.274427 5.035642 5.957796 2.154943 21 C 3.032083 4.822909 5.438816 4.775628 2.502359 22 H 4.039638 5.690336 6.341858 5.481801 3.253214 23 H 2.777350 5.275466 5.958690 5.036565 3.265380 11 12 13 14 15 11 C 0.000000 12 C 1.355708 0.000000 13 C 2.385068 1.457482 0.000000 14 H 2.197747 3.371083 3.727053 0.000000 15 H 1.097449 2.168229 3.422276 2.517849 0.000000 16 H 2.168448 1.097414 2.220231 4.332771 2.579711 17 H 3.370838 2.197841 1.104098 4.818942 4.332342 18 C 2.468854 2.857708 2.502337 2.211239 3.377986 19 H 2.832690 3.336619 3.253565 2.580509 3.523785 20 H 3.421761 3.848317 3.264997 2.517658 4.292202 21 C 2.857926 2.468482 1.497103 3.501090 3.918443 22 H 3.336563 2.831403 2.132458 4.209600 4.281770 23 H 3.848619 3.421736 2.155127 4.167516 4.932202 16 17 18 19 20 16 H 0.000000 17 H 2.517854 0.000000 18 C 3.917943 3.501054 0.000000 19 H 4.281368 4.210031 1.122688 0.000000 20 H 4.931712 4.167024 1.121306 1.807672 0.000000 21 C 3.377163 2.211261 1.528942 2.184242 2.180761 22 H 3.521636 2.580698 2.184076 2.295740 2.919192 23 H 4.291711 2.517683 2.180896 2.918993 2.288360 21 22 23 21 C 0.000000 22 H 1.122750 0.000000 23 H 1.121232 1.807641 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 1.501414 -1.142568 -0.219780 2 6 0 0.292426 -0.737345 -0.989434 3 6 0 0.291855 0.737279 -0.989292 4 6 0 1.501341 1.142647 -0.219785 5 1 0 0.070946 -1.289731 -1.912318 6 1 0 0.070595 1.289808 -1.912124 7 8 0 2.192128 0.000340 0.220789 8 8 0 1.995550 -2.214789 0.091778 9 8 0 1.994425 2.215598 0.091177 10 6 0 -1.254860 -1.314891 0.138550 11 6 0 -0.862239 -0.677485 1.389007 12 6 0 -0.863845 0.678222 1.389192 13 6 0 -1.256002 1.314625 0.138010 14 1 0 -1.132069 -2.409622 0.063493 15 1 0 -0.519769 -1.289008 2.233488 16 1 0 -0.523410 1.290701 2.233758 17 1 0 -1.133818 2.409320 0.062196 18 6 0 -2.523952 -0.765253 -0.434793 19 1 0 -3.380661 -1.149043 0.180985 20 1 0 -2.667382 -1.145097 -1.480007 21 6 0 -2.524606 0.763689 -0.435081 22 1 0 -3.381400 1.146696 0.181180 23 1 0 -2.669043 1.143263 -1.480176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942978 0.8324209 0.6318393 ********************************************************************** 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 -- -1.54849 -1.45847 -1.43973 -1.36332 -1.22095 Alpha occ. eigenvalues -- -1.18555 -1.16836 -0.97476 -0.87900 -0.86950 Alpha occ. eigenvalues -- -0.83498 -0.79850 -0.67600 -0.66200 -0.65729 Alpha occ. eigenvalues -- -0.64438 -0.62680 -0.60201 -0.58099 -0.56149 Alpha occ. eigenvalues -- -0.55263 -0.54024 -0.53280 -0.53006 -0.51958 Alpha occ. eigenvalues -- -0.48456 -0.47669 -0.45538 -0.45079 -0.44194 Alpha occ. eigenvalues -- -0.42663 -0.42186 -0.37396 -0.36926 Alpha virt. eigenvalues -- -0.01244 -0.00372 0.02129 0.06109 0.06969 Alpha virt. eigenvalues -- 0.07049 0.10032 0.11037 0.11585 0.11691 Alpha virt. eigenvalues -- 0.11710 0.12703 0.12805 0.13007 0.14073 Alpha virt. eigenvalues -- 0.14712 0.14726 0.14978 0.15206 0.15436 Alpha virt. eigenvalues -- 0.15507 0.15845 0.16672 0.18080 0.19165 Alpha virt. eigenvalues -- 0.19886 0.23058 0.23445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.682819 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.682966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844940 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845004 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 O 6.257066 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.267128 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.267338 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.037443 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165019 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164874 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.037501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871694 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846094 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846097 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871678 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149793 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.896327 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.906519 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.149809 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.896379 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906490 Mulliken atomic charges: 1 1 C 0.317181 2 C -0.203551 3 C -0.203470 4 C 0.317034 5 H 0.155060 6 H 0.154996 7 O -0.257066 8 O -0.267128 9 O -0.267338 10 C -0.037443 11 C -0.165019 12 C -0.164874 13 C -0.037501 14 H 0.128306 15 H 0.153906 16 H 0.153903 17 H 0.128322 18 C -0.149793 19 H 0.103673 20 H 0.093481 21 C -0.149809 22 H 0.103621 23 H 0.093510 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317181 2 C -0.048491 3 C -0.048474 4 C 0.317034 7 O -0.257066 8 O -0.267128 9 O -0.267338 10 C 0.090863 11 C -0.011113 12 C -0.010971 13 C 0.090821 18 C 0.047361 21 C 0.047321 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1285 Y= -0.0048 Z= -1.8429 Tot= 6.3996 N-N= 4.672174734955D+02 E-N=-8.368425324280D+02 KE=-4.706089072839D+01 1|1|UNPC-CHWS-280|FOpt|RAM1|ZDO|C10H10O3|MW1008|10-Nov-2011|0||# opt=( modredundant,noeigen) am1 geom=connectivity||Title Card Required||0,1| C,-1.7387738715,-0.9266123322,2.2683919279|C,-0.3098462133,-0.60201078 9,2.0018893003|C,-0.234628069,0.869902818,1.9536176615|C,-1.6226518098 ,1.3544472721,2.1943008152|H,0.4502996672,-1.1763532066,2.5479725649|H ,0.5814409598,1.3984819604,2.4640097888|O,-2.4859154411,0.2598676313,2 .3754888616|O,-2.3668061473,-1.9642681739,2.4089071379|O,-2.140554225, 2.4579985958,2.2650333519|C,0.0304153312,-1.2582451476,0.1435089021|C, -1.0730230657,-0.5854010422,-0.5301259885|C,-1.0031149388,0.7677502532 ,-0.5752777085|C,0.1651724567,1.3664209471,0.0579301931|H,-0.064320937 9,-2.3445058011,0.3173184351|H,-1.9278298906,-1.1665132067,-0.89891788 99|H,-1.7943201744,1.4082965788,-0.9851712047|H,0.182594478,2.46556496 47,0.1609439478|C,1.3776279867,-0.7909638913,-0.3126556551|H,1.5687211 443,-1.2183008784,-1.3330943041|H,2.1722633689,-1.1897525653,0.3706079 453|C,1.4559573713,0.7351586068,-0.362427877|H,1.6857313088,1.07322726 54,-1.4081245284|H,2.2898208414,1.0943496509,0.2954587829||Version=IA3 2W-G09RevB.01|State=1-A|HF=-0.0631912|RMSD=9.903e-009|RMSF=1.198e-002| Dipole=2.2594385,-0.1525733,-1.1004275|PG=C01 [X(C10H10O3)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:50:11 2011.